Entering Gaussian System, Link 0=g09 Initial command: /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" Entering Link 1 = /mnt/data/applications/G09/g09/l1.exe PID= 960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Feb-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=23GB %chk=IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk ---------------------------------------------------------------------- #p irc=(lqa,stepsize=10,maxpoints=3000,maxcyc=300,reverse,calcfc,recal c=50) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) int=grid=ultrafi ne scf=xqc temperature=373.15 empiricaldispersion=gd3 geom=connectivit y nosymm ---------------------------------------------------------------------- 1/6=300,10=4,14=-1,18=10,22=2,26=4,38=1,39=10,40=2,42=3000,44=3,45=2,57=2,71=50,112=373150/1,23; 2/12=2,15=1,17=6,18=5,29=1,40=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,10=4,14=-1,18=10,22=2,26=4,39=10,42=3000,44=3,45=2,71=50/23(2); 2/15=1,29=1/2; 99/5=20/99; 2/15=1,29=1/2; 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=2,72=13,74=-55,75=-5,116=1,124=31,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,13=1,38=5,53=13/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,13=1,31=1/2; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/6=300,14=-1,18=10,22=2,26=4,39=10,42=3000,44=3,45=2,71=50/23(-8); 2/15=1,29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; Leave Link 1 at Tue Feb 27 21:47:07 2018, MaxMem= 3087007744 cpu: 2.2 (Enter /mnt/data/applications/G09/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.04784 -0.0321 -0.06775 C -0.14132 -0.06957 1.72362 C 1.00977 -0.1484 2.50632 C -1.40268 -0.05588 2.31965 C 0.89866 -0.20628 3.88657 C -1.5007 -0.11111 3.70256 C -0.35574 -0.18465 4.48343 O -2.76834 0.02793 -0.50326 Si -4.07657 0.89725 -0.50706 H -1.1423 0.71405 -0.56494 C -0.11868 -1.6963 -0.79775 C 1.62318 0.39389 -0.66453 C -4.6571 1.41889 1.21098 C -5.58472 0.66797 1.93844 C -4.10792 2.54274 1.83695 C -5.94867 1.01951 3.23306 C -4.46321 2.90276 3.13092 C -5.38688 2.13917 3.833 H -6.03795 -0.20121 1.4747 H -3.39093 3.15181 1.29552 H -6.67537 0.42447 3.77341 H -4.02439 3.78019 3.59101 H -5.67168 2.41874 4.84004 H 1.49243 1.06756 -1.51372 H 2.21736 0.91768 0.08153 C 1.06827 -1.73664 -1.7702 C 2.21219 -0.94893 -1.12506 H -0.43843 -0.22486 5.56208 H 1.99243 -0.16404 2.05078 H -2.28438 -0.00769 1.68972 H 1.35614 -2.76374 -1.99163 H 0.78582 -1.26285 -2.71316 H 2.59347 -1.50072 -0.2617 H -0.00166 -2.42433 0.00671 H -1.09968 -1.82778 -1.25044 H 1.7912 -0.2653 4.49554 H -2.47894 -0.09149 4.16529 H 3.04383 -0.79501 -1.81176 O -3.83506 2.30999 -1.35342 H -4.62557 2.83509 -1.49714 O -5.41023 0.13408 -1.14239 H -5.18621 -0.60941 -1.70635 NAtoms= 42 NQM= 42 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 12 12 12 12 12 12 16 28 1 AtmWgt= 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 NucSpn= 1 0 0 0 0 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 14.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 1 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 1 1 1 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Atom 41 42 IAtWgt= 16 1 AtmWgt= 15.9949146 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 8.0000000 1.0000000 Leave Link 101 at Tue Feb 27 21:47:08 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path =3000 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 50 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Feb 27 21:47:08 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.047843 -0.032100 -0.067753 2 6 0 -0.141319 -0.069566 1.723622 3 6 0 1.009769 -0.148404 2.506323 4 6 0 -1.402683 -0.055881 2.319650 5 6 0 0.898664 -0.206283 3.886566 6 6 0 -1.500702 -0.111105 3.702563 7 6 0 -0.355737 -0.184654 4.483429 8 8 0 -2.768335 0.027928 -0.503256 9 14 0 -4.076568 0.897248 -0.507057 10 1 0 -1.142302 0.714052 -0.564940 11 6 0 -0.118680 -1.696302 -0.797750 12 6 0 1.623184 0.393892 -0.664532 13 6 0 -4.657103 1.418894 1.210983 14 6 0 -5.584719 0.667966 1.938437 15 6 0 -4.107923 2.542741 1.836950 16 6 0 -5.948671 1.019513 3.233055 17 6 0 -4.463209 2.902764 3.130919 18 6 0 -5.386878 2.139166 3.832999 19 1 0 -6.037951 -0.201211 1.474699 20 1 0 -3.390932 3.151812 1.295524 21 1 0 -6.675369 0.424469 3.773412 22 1 0 -4.024388 3.780190 3.591009 23 1 0 -5.671684 2.418736 4.840037 24 1 0 1.492431 1.067563 -1.513720 25 1 0 2.217357 0.917680 0.081525 26 6 0 1.068272 -1.736643 -1.770202 27 6 0 2.212185 -0.948927 -1.125061 28 1 0 -0.438434 -0.224855 5.562083 29 1 0 1.992432 -0.164039 2.050782 30 1 0 -2.284379 -0.007686 1.689720 31 1 0 1.356139 -2.763738 -1.991627 32 1 0 0.785815 -1.262850 -2.713163 33 1 0 2.593471 -1.500721 -0.261696 34 1 0 -0.001663 -2.424331 0.006710 35 1 0 -1.099677 -1.827777 -1.250441 36 1 0 1.791196 -0.265295 4.495538 37 1 0 -2.478941 -0.091490 4.165294 38 1 0 3.043827 -0.795008 -1.811764 39 8 0 -3.835060 2.309993 -1.353422 40 1 0 -4.625571 2.835086 -1.497138 41 8 0 -5.410234 0.134077 -1.142389 42 1 0 -5.186213 -0.609408 -1.706348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794203 0.000000 3 C 2.785307 1.394217 0.000000 4 C 2.745150 1.395162 2.421432 0.000000 5 C 4.069749 2.403868 1.385917 2.788197 0.000000 6 C 4.041327 2.401220 2.781159 1.387482 2.408293 7 C 4.564135 2.770515 2.403096 2.407201 1.389329 8 O 2.755784 3.445244 4.833501 3.137009 5.724707 9 Si 4.157800 4.625672 6.003721 4.006044 6.728643 10 H 1.414842 2.617927 3.848103 2.996907 4.982817 11 C 1.818648 3.000683 3.819199 3.749377 5.019757 12 C 1.824814 3.005253 3.274856 4.273583 4.647325 13 C 4.998583 4.782323 6.020612 3.741036 6.377028 14 C 5.930589 5.497336 6.669050 4.261303 6.825963 15 C 5.171262 4.750888 5.820747 3.782084 6.068276 16 C 6.842587 6.098346 7.093099 4.759915 6.986820 17 C 6.191961 5.430835 6.297081 4.333423 6.243946 18 C 6.959566 6.069914 6.921715 4.793982 6.709101 19 H 6.187823 5.903352 7.123019 4.713891 7.343960 20 H 4.813737 4.595708 5.632373 3.910404 6.032490 21 H 7.673793 6.865823 7.809932 5.490481 7.601094 22 H 6.613093 5.778060 6.477124 4.817170 6.341590 23 H 7.856245 6.818257 7.528495 5.540799 7.139279 24 H 2.381706 3.800340 4.227562 4.933410 5.580173 25 H 2.460792 3.038830 2.911091 4.365972 4.180978 26 C 2.655092 4.055744 4.562301 5.065320 5.862576 27 C 2.658232 3.798322 3.908144 5.072557 5.233857 28 H 5.646660 3.853073 3.382426 3.386990 2.143719 29 H 2.944201 2.160753 1.083231 3.407462 2.137339 30 H 2.844539 2.144221 3.396771 1.084676 3.872639 31 H 3.624128 4.827424 5.214547 5.790570 6.426742 32 H 3.034456 4.687064 5.341833 5.619209 6.684721 33 H 3.028366 3.669982 3.463929 4.971937 4.664335 34 H 2.393835 2.917569 3.528584 3.594733 4.558904 35 H 2.393650 3.585360 4.624211 3.997121 5.745559 36 H 4.925451 3.384737 2.140390 3.870298 1.082101 37 H 4.881849 3.380343 3.863486 2.136820 3.391030 38 H 3.630706 4.813562 4.816779 6.114437 6.117131 39 O 4.634798 5.364161 6.664362 5.000528 7.496483 40 H 5.587440 6.238495 7.529009 5.771704 8.291644 41 O 5.471535 6.001413 7.389813 5.299270 8.075174 42 H 5.424124 6.124302 7.506618 5.552491 8.274595 6 7 8 9 10 6 C 0.000000 7 C 1.387842 0.000000 8 O 4.394899 5.543721 0.000000 9 Si 5.037138 6.318231 1.570734 0.000000 10 H 4.361298 5.187715 1.765943 2.940549 0.000000 11 C 4.967459 5.498375 3.174959 4.740873 2.629032 12 C 5.393070 5.545480 4.409691 5.724102 2.785738 13 C 4.302527 5.637554 2.905313 1.887007 4.000566 14 C 4.516446 5.877601 3.782001 2.882279 5.099420 15 C 4.161852 5.340546 3.687187 2.864088 4.231795 16 C 4.613368 5.856139 5.005776 4.184275 6.133454 17 C 4.264579 5.313451 4.934015 4.172104 5.429388 18 C 4.492560 5.579926 5.487914 4.700570 6.276085 19 H 5.055504 6.429641 3.828211 2.996830 5.381934 20 H 4.473638 5.523328 3.658126 2.966893 3.802675 21 H 5.202791 6.388498 5.806208 5.029881 7.037044 22 H 4.639355 5.474980 5.693869 5.010811 5.914350 23 H 5.009095 5.929933 6.534231 5.783661 7.255000 24 H 6.128435 6.399185 4.500667 5.661813 2.822582 25 H 5.290962 5.216580 5.098113 6.321419 3.427344 26 C 6.260444 6.598816 4.408902 5.916274 3.513574 27 C 6.147636 6.215585 5.113362 6.583214 3.785739 28 H 2.144567 1.082566 6.502359 7.164467 6.238380 29 H 3.864346 3.381138 5.406003 6.670954 4.176075 30 H 2.162494 3.399380 2.246024 2.976017 2.628448 31 H 6.900855 7.176945 5.198070 6.717222 4.513609 32 H 6.907693 7.365907 4.379701 5.759835 3.498662 33 H 5.865887 5.739867 5.580688 7.092241 4.353525 34 H 4.610582 5.018220 3.732039 5.282205 3.387815 35 H 5.257379 6.010871 2.605062 4.103689 2.632988 36 H 3.389569 2.148481 6.772241 7.797956 5.930680 37 H 1.082338 2.148926 4.679035 5.035959 4.981026 38 H 7.178319 7.180461 6.014204 7.434112 4.621202 39 O 6.072391 7.238631 2.658666 1.664484 3.227952 40 H 6.744015 7.944652 3.509596 2.244300 4.183413 41 O 6.230418 7.569634 2.720182 1.662751 4.345695 42 H 6.564116 7.863031 2.774844 2.222526 4.405403 11 12 13 14 15 11 C 0.000000 12 C 2.724105 0.000000 13 C 5.859756 6.634018 0.000000 14 C 6.553935 7.668405 1.397696 0.000000 15 C 6.389459 6.612152 1.398737 2.388725 0.000000 16 C 7.590246 8.539062 2.432371 1.389994 2.767252 17 C 7.447200 7.598952 2.434259 2.770220 1.389317 18 C 7.994283 8.509685 2.815374 2.406852 2.404747 19 H 6.514376 7.976431 2.145001 1.084408 3.374242 20 H 6.212378 6.048909 2.147869 3.375727 1.085443 21 H 8.269423 9.410753 3.410032 2.148474 3.850810 22 H 8.031670 7.840390 3.411828 3.853773 2.148251 23 H 8.919307 9.360308 3.898601 3.389991 3.388105 24 H 3.278299 1.091810 6.735296 7.884359 6.690822 25 H 3.614290 1.088116 6.984632 8.023894 6.762507 26 C 1.534974 2.463658 7.185040 7.987392 7.623494 27 C 2.469541 1.536936 7.632221 8.531769 7.804423 28 H 6.535662 6.588160 6.279423 6.357058 5.916194 29 H 3.862481 2.796527 6.886745 7.623521 6.677328 30 H 3.705291 4.579609 2.809651 3.377959 3.138737 31 H 2.177120 3.435567 7.994386 8.683174 8.524828 32 H 2.162128 2.764574 7.226066 8.120907 7.689910 33 H 2.771528 2.166401 7.953852 8.742230 8.103245 34 H 1.091272 3.321607 6.155792 6.668162 6.699474 35 H 1.088379 3.562734 5.408767 6.042622 6.138644 36 H 5.806402 5.204717 7.430031 7.862179 7.053564 37 H 5.725213 6.355332 3.969081 3.896347 3.874783 38 H 3.441222 2.178956 8.564034 9.521350 8.694896 39 O 5.492782 5.825671 2.836545 4.073560 3.210467 40 H 6.429206 6.760148 3.056225 4.173673 3.386675 41 O 5.609778 7.054418 2.785017 3.131608 4.046497 42 H 5.261823 6.961313 3.592323 3.882647 4.863508 16 17 18 19 20 16 C 0.000000 17 C 2.400763 0.000000 18 C 1.388945 1.388943 0.000000 19 H 2.142418 3.854548 3.385682 0.000000 20 H 3.852630 2.140205 3.383494 4.275696 0.000000 21 H 1.083583 3.383548 2.145681 2.466142 4.936178 22 H 3.384130 1.083570 2.146601 4.938093 2.462799 23 H 2.148706 2.148436 1.083236 4.280628 4.278177 24 H 8.826334 7.772405 8.778418 8.200432 6.006928 25 H 8.753658 7.607189 8.566795 8.446476 6.157763 26 C 9.048009 8.725959 9.385452 7.961491 7.292473 27 C 9.458726 8.803964 9.584594 8.682314 7.353245 28 H 6.110281 5.647245 5.750254 6.932666 6.190529 29 H 8.115398 7.228228 7.933175 8.051106 6.367566 30 H 4.106587 3.910892 4.339138 3.764703 3.370798 31 H 9.745283 9.602840 10.170202 8.558886 8.266425 32 H 9.269304 8.891450 9.619152 8.076450 7.280386 33 H 9.567291 8.983165 9.679942 8.899733 7.738480 34 H 7.591855 7.618662 8.029105 6.598032 6.651433 35 H 7.191769 7.272392 7.743261 5.870149 6.043848 36 H 7.946706 7.142574 7.599022 8.391967 6.983635 37 H 3.760641 3.738022 3.679992 4.462947 4.425643 38 H 10.469370 9.719013 10.561700 9.676369 8.163256 39 O 5.212337 4.566756 5.416298 4.376887 2.814751 40 H 5.236566 4.631399 5.429020 4.477246 3.069790 41 O 4.496490 5.179155 5.364272 2.712120 4.373525 42 H 5.256656 6.021398 6.187026 3.318304 5.136248 21 22 23 24 25 21 H 0.000000 22 H 4.280401 0.000000 23 H 2.474303 2.475321 0.000000 24 H 9.750912 7.990738 9.670597 0.000000 25 H 9.641258 7.711668 9.334537 1.758633 0.000000 26 C 9.765554 9.225682 10.314526 2.847677 3.434344 27 C 10.240599 9.137872 10.444086 2.176082 2.222633 28 H 6.520761 5.725782 5.907354 7.447521 6.196380 29 H 8.856894 7.357402 8.555077 3.804276 2.258026 30 H 4.879480 4.581543 5.223587 5.067789 4.869109 31 H 10.387755 10.145880 11.086928 3.863397 4.311901 32 H 10.029555 9.397494 10.597368 2.714552 3.822866 33 H 10.290765 9.302011 10.473901 3.062015 2.471422 34 H 8.175699 8.217396 8.886253 4.091130 4.012317 35 H 7.835819 7.965103 8.719521 3.895040 4.507148 36 H 8.525254 7.141788 7.938342 6.162544 4.589614 37 H 4.246150 4.208101 4.117052 7.026123 6.304824 38 H 11.275819 10.004102 11.425180 2.442300 2.683449 39 O 6.156865 5.161853 6.460956 5.472795 6.374116 40 H 6.147475 5.209979 6.436419 6.368231 7.279717 41 O 5.084289 6.133495 6.409169 6.975390 7.764802 42 H 5.771850 6.977134 7.229142 6.888659 7.767969 26 27 28 29 30 26 C 0.000000 27 C 1.531418 0.000000 28 H 7.636627 7.229658 0.000000 29 H 4.234038 3.278768 4.271070 0.000000 30 H 5.118654 5.387765 4.295331 4.294872 0.000000 31 H 1.089413 2.185701 8.168534 4.848131 5.865280 32 H 1.092446 2.157579 8.429467 5.035721 5.512432 33 H 2.158120 1.093277 6.688549 2.737795 5.461740 34 H 2.185198 2.891167 5.990879 3.641918 3.726055 35 H 2.231246 3.428779 7.029729 4.819464 3.655242 36 H 6.476649 5.677651 2.471923 2.455113 4.954724 37 H 7.107697 7.122480 2.476383 4.946676 2.484622 38 H 2.188886 1.089440 8.174646 4.052507 6.424177 39 O 6.371156 6.873273 8.110902 7.188122 4.127585 40 H 7.307196 7.823816 8.759450 8.085818 4.870174 41 O 6.772354 7.698991 8.354494 8.067508 4.220416 42 H 6.355574 7.428961 8.690188 8.114636 4.507326 31 32 33 34 35 31 H 0.000000 32 H 1.760269 0.000000 33 H 2.473634 3.055142 0.000000 34 H 2.439708 3.060534 2.767638 0.000000 35 H 2.730643 2.452301 3.837177 1.772552 0.000000 36 H 6.965257 7.346515 4.980080 5.293898 6.619273 37 H 7.730228 7.703498 6.878484 5.373349 5.852115 38 H 2.599334 2.475887 1.761693 3.903402 4.307008 39 O 7.286879 5.997215 7.552444 6.241692 4.961256 40 H 8.208057 6.896006 8.511175 7.162650 5.851075 41 O 7.409611 6.542917 8.216293 6.092497 4.737241 42 H 6.893830 6.091451 7.962722 5.753961 4.288595 36 37 38 39 40 36 H 0.000000 37 H 4.286413 0.000000 38 H 6.452266 8.168300 0.000000 39 O 8.514529 6.169474 7.561097 0.000000 40 H 9.311253 6.725772 8.490950 0.959836 0.000000 41 O 9.154579 6.067525 8.531261 2.694498 2.834959 42 H 9.341629 6.486427 8.232807 3.236213 3.496087 41 42 41 O 0.000000 42 H 0.959690 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3523954 0.1849931 0.1356661 Leave Link 202 at Tue Feb 27 21:47:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.2914032217 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030180586 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.2883851630 Hartrees. Force inversion solution in PCM. Using the following non-standard input for PCM: tabs=373.15 Eps=2.19630 EpsInf=2.13189 surfacetensionatinterface=27.49 alpha=1.2 --- end of non-standard input. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3671 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.48D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 407.821 Ang**2 GePol: Cavity volume = 510.040 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0156001389 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2727850241 Hartrees. Leave Link 301 at Tue Feb 27 21:47:09 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Feb 27 21:47:12 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Feb 27 21:47:12 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l401.exe) ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46494081603 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Feb 27 21:47:24 2018, MaxMem= 3087007744 cpu: 138.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 7.49D-15 for 2418 716. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 5.86D-13 for 1554 1471. E= -1478.18275678324 DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.18275678324 IErMin= 1 ErrMin= 2.55D-02 ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 GapD= 0.244 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.59D-03 MaxDP=3.97D-01 OVMax= 3.09D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-03 CP: 1.00D+00 E= -1478.54475142058 Delta-E= -0.361994637340 Rises=F Damp=T DIIS: error= 8.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.54475142058 IErMin= 2 ErrMin= 8.46D-03 ErrMax= 8.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-02 BMatP= 1.03D+00 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02 Coeff-Com: 0.999D-02 0.990D+00 Coeff-En: 0.440D-01 0.956D+00 Coeff: 0.129D-01 0.987D+00 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=2.14D-01 DE=-3.62D-01 OVMax= 2.03D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-03 CP: 9.54D-01 4.66D-01 E= -1478.94556037840 Delta-E= -0.400808957820 Rises=F Damp=F DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.94556037840 IErMin= 3 ErrMin= 5.14D-03 ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-02 BMatP= 7.36D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 Coeff-Com: -0.613D-01 0.459D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.582D-01 0.435D+00 0.623D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=5.38D-02 DE=-4.01D-01 OVMax= 7.03D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.59D-04 CP: 9.58D-01 5.85D-01 9.26D-01 E= -1478.97476372677 Delta-E= -0.029203348369 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.97476372677 IErMin= 4 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 4.94D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.343D-01 0.105D+00 0.324D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.114D+00 0.886D+00 Coeff: -0.336D-01 0.103D+00 0.319D+00 0.611D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.74D-02 DE=-2.92D-02 OVMax= 2.01D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 9.52D-05 CP: 9.57D-01 5.59D-01 9.53D-01 6.51D-01 E= -1478.98081324826 Delta-E= -0.006049521491 Rises=F Damp=F DIIS: error= 3.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98081324826 IErMin= 5 ErrMin= 3.59D-04 ErrMax= 3.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 8.32D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.59D-03 Coeff-Com: -0.907D-02 0.149D-01 0.771D-01 0.234D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.904D-02 0.149D-01 0.768D-01 0.233D+00 0.684D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=3.91D-03 DE=-6.05D-03 OVMax= 2.88D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 9.57D-01 5.57D-01 9.55D-01 6.99D-01 8.74D-01 E= -1478.98100533266 Delta-E= -0.000192084398 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98100533266 IErMin= 6 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.175D-02 0.668D-03 0.119D-01 0.601D-01 0.296D+00 0.633D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D-02 0.667D-03 0.119D-01 0.600D-01 0.295D+00 0.634D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.10D-03 DE=-1.92D-04 OVMax= 7.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.52D-06 CP: 9.57D-01 5.58D-01 9.56D-01 6.97D-01 9.40D-01 CP: 9.47D-01 E= -1478.98102529593 Delta-E= -0.000019963268 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98102529593 IErMin= 7 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.169D-02-0.677D-02-0.146D-01-0.101D-01 0.157D+00 Coeff-Com: 0.876D+00 Coeff: 0.694D-03-0.169D-02-0.677D-02-0.146D-01-0.101D-01 0.157D+00 Coeff: 0.876D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.76D-04 DE=-2.00D-05 OVMax= 3.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.58D-01 CP: 1.04D+00 1.04D+00 E= -1478.98102652404 Delta-E= -0.000001228112 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98102652404 IErMin= 8 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-03-0.745D-03-0.355D-02-0.893D-02-0.174D-01 0.413D-01 Coeff-Com: 0.381D+00 0.608D+00 Coeff: 0.361D-03-0.745D-03-0.355D-02-0.893D-02-0.174D-01 0.413D-01 Coeff: 0.381D+00 0.608D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=4.24D-05 DE=-1.23D-06 OVMax= 1.72D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.05D+00 1.07D+00 1.04D+00 E= -1478.98102669465 Delta-E= -0.000000170613 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98102669465 IErMin= 9 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-04-0.264D-04-0.463D-03-0.131D-02-0.565D-02-0.742D-02 Coeff-Com: 0.166D-01 0.268D+00 0.730D+00 Coeff: 0.271D-04-0.264D-04-0.463D-03-0.131D-02-0.565D-02-0.742D-02 Coeff: 0.166D-01 0.268D+00 0.730D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=1.80D-05 DE=-1.71D-07 OVMax= 6.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.05D+00 1.08D+00 1.13D+00 1.07D+00 E= -1478.98102672316 Delta-E= -0.000000028505 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98102672316 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.706D-04 0.191D-03 0.498D-03-0.274D-03-0.700D-02 Coeff-Com: -0.334D-01 0.267D-01 0.247D+00 0.767D+00 Coeff: -0.302D-04 0.706D-04 0.191D-03 0.498D-03-0.274D-03-0.700D-02 Coeff: -0.334D-01 0.267D-01 0.247D+00 0.767D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.81D-06 DE=-2.85D-08 OVMax= 1.68D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.79D-08 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.17D+00 1.17D+00 1.03D+00 E= -1478.98102672551 Delta-E= -0.000000002356 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1478.98102672551 IErMin=11 ErrMin= 5.52D-07 ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.257D-04 0.108D-03 0.307D-03 0.460D-03-0.165D-02 Coeff-Com: -0.130D-01-0.191D-01 0.469D-02 0.266D+00 0.762D+00 Coeff: -0.125D-04 0.257D-04 0.108D-03 0.307D-03 0.460D-03-0.165D-02 Coeff: -0.130D-01-0.191D-01 0.469D-02 0.266D+00 0.762D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=2.70D-06 DE=-2.36D-09 OVMax= 6.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.17D+00 1.20D+00 1.11D+00 CP: 1.11D+00 E= -1478.98102672583 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1478.98102672583 IErMin=12 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-06-0.232D-05 0.774D-05 0.222D-04 0.180D-03 0.532D-03 Coeff-Com: 0.885D-03-0.101D-01-0.362D-01-0.237D-01 0.261D+00 0.807D+00 Coeff: 0.813D-06-0.232D-05 0.774D-05 0.222D-04 0.180D-03 0.532D-03 Coeff: 0.885D-03-0.101D-01-0.362D-01-0.237D-01 0.261D+00 0.807D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.23D-06 DE=-3.16D-10 OVMax= 2.54D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 9.35D-09 CP: 9.57D-01 5.57D-01 9.56D-01 6.97D-01 9.59D-01 CP: 1.06D+00 1.09D+00 1.18D+00 1.21D+00 1.14D+00 CP: 1.20D+00 1.15D+00 E= -1478.98102672588 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1478.98102672588 IErMin=13 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.316D-05-0.432D-05-0.163D-04 0.380D-04 0.356D-03 Coeff-Com: 0.137D-02-0.239D-02-0.145D-01-0.324D-01 0.387D-01 0.329D+00 Coeff-Com: 0.679D+00 Coeff: 0.139D-05-0.316D-05-0.432D-05-0.163D-04 0.380D-04 0.356D-03 Coeff: 0.137D-02-0.239D-02-0.145D-01-0.324D-01 0.387D-01 0.329D+00 Coeff: 0.679D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.99D-09 MaxDP=2.92D-07 DE=-4.73D-11 OVMax= 9.98D-07 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98102673 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0036 KE= 1.473740172057D+03 PE=-7.414883471124D+03 EE= 2.494889487317D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.79 (included in total energy above) Leave Link 502 at Tue Feb 27 22:12:30 2018, MaxMem= 3087007744 cpu: 17989.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Feb 27 22:12:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50334604D+02 Leave Link 801 at Tue Feb 27 22:12:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Feb 27 22:12:37 2018, MaxMem= 3087007744 cpu: 71.9 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Feb 27 22:12:38 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 368 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Feb 27 23:13:15 2018, MaxMem= 3087007744 cpu: 43511.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.11D-01 1.09D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.49D-02 3.55D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 2.79D-04 2.81D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 2.65D-06 1.92D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.39D-08 1.21D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.61D-10 1.30D-06. 107 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.43D-13 9.35D-08. 28 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.53D-15 3.64D-09. 17 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 9.66D-16 3.04D-09. 16 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 4.73D-15 4.57D-09. 16 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 7.08D-15 6.81D-09. 5 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 2.59D-15 3.62D-09. 4 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 3.09D-15 3.18D-09. 4 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 1.14D-14 7.64D-09. 4 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 4.61D-15 4.41D-09. 3 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 3.71D-15 4.65D-09. 3 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 7.03D-15 5.26D-09. 2 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 5.09D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 947 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Feb 28 03:58:00 2018, MaxMem= 3087007744 cpu: 204796.7 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.08960 -66.97245 -19.57623 -19.57553 -19.50506 Alpha occ. eigenvalues -- -10.57311 -10.57200 -10.56805 -10.56399 -10.56028 Alpha occ. eigenvalues -- -10.55961 -10.55805 -10.55722 -10.55315 -10.55138 Alpha occ. eigenvalues -- -10.52503 -10.52281 -10.52233 -10.51967 -10.51830 Alpha occ. eigenvalues -- -10.49672 -6.90674 -5.50494 -5.02264 -5.02204 Alpha occ. eigenvalues -- -5.02121 -3.81755 -3.81679 -3.81565 -1.08854 Alpha occ. eigenvalues -- -1.06642 -0.98500 -0.96761 -0.95716 -0.93751 Alpha occ. eigenvalues -- -0.87438 -0.86103 -0.84264 -0.82187 -0.81719 Alpha occ. eigenvalues -- -0.80498 -0.71470 -0.70447 -0.68429 -0.66462 Alpha occ. eigenvalues -- -0.66057 -0.65777 -0.60925 -0.59294 -0.57937 Alpha occ. eigenvalues -- -0.56773 -0.56432 -0.54718 -0.54093 -0.53504 Alpha occ. eigenvalues -- -0.52138 -0.50539 -0.50244 -0.49906 -0.49223 Alpha occ. eigenvalues -- -0.46862 -0.46573 -0.46099 -0.45738 -0.45106 Alpha occ. eigenvalues -- -0.44623 -0.43495 -0.42954 -0.42398 -0.41953 Alpha occ. eigenvalues -- -0.41798 -0.41486 -0.41091 -0.40072 -0.39366 Alpha occ. eigenvalues -- -0.37664 -0.36526 -0.35398 -0.33092 -0.32868 Alpha occ. eigenvalues -- -0.32459 -0.29967 -0.29483 -0.28950 -0.28084 Alpha virt. eigenvalues -- -0.01654 0.00216 0.03289 0.03865 0.04121 Alpha virt. eigenvalues -- 0.04908 0.06792 0.06923 0.07987 0.09096 Alpha virt. eigenvalues -- 0.09473 0.10230 0.10277 0.10926 0.11142 Alpha virt. eigenvalues -- 0.11542 0.12065 0.12449 0.12759 0.12920 Alpha virt. eigenvalues -- 0.13168 0.13917 0.14270 0.15159 0.15947 Alpha virt. eigenvalues -- 0.16364 0.17592 0.17782 0.18250 0.18579 Alpha virt. eigenvalues -- 0.18961 0.19336 0.20028 0.20330 0.20938 Alpha virt. eigenvalues -- 0.21331 0.21377 0.22085 0.22937 0.23285 Alpha virt. eigenvalues -- 0.23519 0.24221 0.24357 0.24711 0.24914 Alpha virt. eigenvalues -- 0.25320 0.25992 0.26433 0.26597 0.27153 Alpha virt. eigenvalues -- 0.27518 0.27671 0.28628 0.29474 0.30463 Alpha virt. eigenvalues -- 0.30582 0.31141 0.31503 0.31865 0.32758 Alpha virt. eigenvalues -- 0.33074 0.33710 0.33839 0.34087 0.34700 Alpha virt. eigenvalues -- 0.34903 0.35081 0.35772 0.36403 0.36686 Alpha virt. eigenvalues -- 0.37743 0.38523 0.38848 0.39373 0.39755 Alpha virt. eigenvalues -- 0.40011 0.40361 0.40733 0.41337 0.41745 Alpha virt. eigenvalues -- 0.42534 0.42609 0.43105 0.43235 0.43711 Alpha virt. eigenvalues -- 0.44074 0.44595 0.44693 0.45140 0.45367 Alpha virt. eigenvalues -- 0.45859 0.45937 0.46312 0.46620 0.47064 Alpha virt. eigenvalues -- 0.47381 0.47537 0.47794 0.48181 0.48473 Alpha virt. eigenvalues -- 0.48675 0.49002 0.49366 0.50102 0.50819 Alpha virt. eigenvalues -- 0.51557 0.51743 0.52756 0.53227 0.53408 Alpha virt. eigenvalues -- 0.53887 0.54298 0.55220 0.55228 0.55870 Alpha virt. eigenvalues -- 0.56258 0.57962 0.58427 0.58604 0.58821 Alpha virt. eigenvalues -- 0.58987 0.59217 0.60234 0.60492 0.61146 Alpha virt. eigenvalues -- 0.62280 0.62690 0.62998 0.63583 0.64106 Alpha virt. eigenvalues -- 0.65317 0.66043 0.66697 0.67378 0.68100 Alpha virt. eigenvalues -- 0.69021 0.69499 0.70190 0.70975 0.71276 Alpha virt. eigenvalues -- 0.71634 0.72314 0.72901 0.73115 0.74131 Alpha virt. eigenvalues -- 0.74996 0.75808 0.76491 0.76740 0.76938 Alpha virt. eigenvalues -- 0.77673 0.78229 0.78702 0.79145 0.79466 Alpha virt. eigenvalues -- 0.80115 0.80721 0.81573 0.81929 0.82261 Alpha virt. eigenvalues -- 0.82861 0.83352 0.84170 0.85249 0.85819 Alpha virt. eigenvalues -- 0.86302 0.87140 0.88068 0.88499 0.89018 Alpha virt. eigenvalues -- 0.90030 0.90688 0.91489 0.92144 0.92499 Alpha virt. eigenvalues -- 0.93104 0.93855 0.94093 0.94290 0.95212 Alpha virt. eigenvalues -- 0.95613 0.96343 0.96751 0.98124 0.99261 Alpha virt. eigenvalues -- 0.99561 1.01170 1.02095 1.02828 1.03545 Alpha virt. eigenvalues -- 1.04185 1.04886 1.05575 1.06739 1.08115 Alpha virt. eigenvalues -- 1.08593 1.09449 1.09689 1.10338 1.10909 Alpha virt. eigenvalues -- 1.11688 1.12603 1.13276 1.13544 1.14053 Alpha virt. eigenvalues -- 1.15095 1.15318 1.16217 1.16921 1.17398 Alpha virt. eigenvalues -- 1.18535 1.18746 1.19230 1.20575 1.21158 Alpha virt. eigenvalues -- 1.21323 1.22965 1.23189 1.23873 1.24500 Alpha virt. eigenvalues -- 1.24986 1.26205 1.26382 1.27263 1.28082 Alpha virt. eigenvalues -- 1.28560 1.28755 1.29173 1.29910 1.30609 Alpha virt. eigenvalues -- 1.30708 1.31364 1.32410 1.33478 1.34621 Alpha virt. eigenvalues -- 1.34901 1.36791 1.37030 1.37449 1.37573 Alpha virt. eigenvalues -- 1.38742 1.39581 1.42050 1.42495 1.43152 Alpha virt. eigenvalues -- 1.43631 1.44502 1.45676 1.47253 1.48019 Alpha virt. eigenvalues -- 1.48771 1.49258 1.50440 1.50967 1.51846 Alpha virt. eigenvalues -- 1.52982 1.53315 1.53707 1.54561 1.55283 Alpha virt. eigenvalues -- 1.55398 1.56240 1.56610 1.57392 1.58364 Alpha virt. eigenvalues -- 1.58800 1.59151 1.59803 1.60286 1.60955 Alpha virt. eigenvalues -- 1.61377 1.61867 1.62546 1.62994 1.63956 Alpha virt. eigenvalues -- 1.64574 1.64794 1.65445 1.66257 1.66968 Alpha virt. eigenvalues -- 1.67929 1.68313 1.68871 1.69472 1.70614 Alpha virt. eigenvalues -- 1.71983 1.72134 1.73112 1.74048 1.74266 Alpha virt. eigenvalues -- 1.74920 1.75095 1.75526 1.76002 1.76574 Alpha virt. eigenvalues -- 1.77275 1.77480 1.78613 1.79133 1.79642 Alpha virt. eigenvalues -- 1.80391 1.80533 1.81271 1.81651 1.83247 Alpha virt. eigenvalues -- 1.84055 1.84787 1.85789 1.86757 1.87135 Alpha virt. eigenvalues -- 1.88185 1.89329 1.90256 1.91093 1.91401 Alpha virt. eigenvalues -- 1.92271 1.92492 1.93958 1.95743 1.96147 Alpha virt. eigenvalues -- 1.96544 1.97411 1.98234 1.98563 1.99205 Alpha virt. eigenvalues -- 1.99994 2.00896 2.01183 2.03364 2.05024 Alpha virt. eigenvalues -- 2.05909 2.06737 2.07220 2.07917 2.08911 Alpha virt. eigenvalues -- 2.09086 2.09659 2.10492 2.11440 2.12068 Alpha virt. eigenvalues -- 2.12329 2.13891 2.14216 2.14974 2.16581 Alpha virt. eigenvalues -- 2.16795 2.17492 2.18350 2.19631 2.19778 Alpha virt. eigenvalues -- 2.21086 2.21903 2.22798 2.23594 2.24271 Alpha virt. eigenvalues -- 2.24998 2.26293 2.27224 2.27885 2.29616 Alpha virt. eigenvalues -- 2.30187 2.30968 2.31373 2.32012 2.33747 Alpha virt. eigenvalues -- 2.34793 2.36398 2.36774 2.38373 2.38984 Alpha virt. eigenvalues -- 2.40209 2.40854 2.41013 2.42053 2.42408 Alpha virt. eigenvalues -- 2.44206 2.45196 2.45671 2.46324 2.46669 Alpha virt. eigenvalues -- 2.47759 2.49105 2.50319 2.50982 2.52382 Alpha virt. eigenvalues -- 2.52684 2.54251 2.54866 2.55749 2.56034 Alpha virt. eigenvalues -- 2.56595 2.57582 2.59009 2.60036 2.60401 Alpha virt. eigenvalues -- 2.60921 2.61149 2.62264 2.63542 2.63667 Alpha virt. eigenvalues -- 2.64189 2.64204 2.64655 2.65039 2.65413 Alpha virt. eigenvalues -- 2.66261 2.66439 2.67662 2.68189 2.69018 Alpha virt. eigenvalues -- 2.69157 2.69646 2.70125 2.70927 2.71229 Alpha virt. eigenvalues -- 2.71492 2.72168 2.72416 2.73458 2.74214 Alpha virt. eigenvalues -- 2.74344 2.74788 2.75003 2.76054 2.77014 Alpha virt. eigenvalues -- 2.77234 2.78152 2.79292 2.79700 2.80114 Alpha virt. eigenvalues -- 2.80430 2.81740 2.82807 2.82909 2.83910 Alpha virt. eigenvalues -- 2.84360 2.85263 2.85606 2.85852 2.86883 Alpha virt. eigenvalues -- 2.87683 2.88401 2.88705 2.89662 2.90074 Alpha virt. eigenvalues -- 2.90892 2.91503 2.92341 2.92930 2.94032 Alpha virt. eigenvalues -- 2.94287 2.96139 2.96449 2.97978 2.99195 Alpha virt. eigenvalues -- 2.99855 3.00759 3.01059 3.01631 3.03378 Alpha virt. eigenvalues -- 3.04882 3.05532 3.06912 3.07757 3.08293 Alpha virt. eigenvalues -- 3.08577 3.09420 3.10410 3.10884 3.11254 Alpha virt. eigenvalues -- 3.11886 3.12711 3.12924 3.13856 3.14478 Alpha virt. eigenvalues -- 3.15144 3.16166 3.16436 3.16947 3.17277 Alpha virt. eigenvalues -- 3.17991 3.18480 3.18650 3.19485 3.20400 Alpha virt. eigenvalues -- 3.20639 3.21827 3.22520 3.23802 3.25192 Alpha virt. eigenvalues -- 3.25917 3.26689 3.27112 3.28382 3.28813 Alpha virt. eigenvalues -- 3.29167 3.29540 3.30072 3.30829 3.31420 Alpha virt. eigenvalues -- 3.31541 3.32401 3.32951 3.34622 3.35262 Alpha virt. eigenvalues -- 3.36490 3.37015 3.37427 3.38423 3.38830 Alpha virt. eigenvalues -- 3.40293 3.40560 3.41057 3.41446 3.41610 Alpha virt. eigenvalues -- 3.42155 3.43475 3.43791 3.44055 3.44568 Alpha virt. eigenvalues -- 3.45079 3.46596 3.47146 3.47487 3.48707 Alpha virt. eigenvalues -- 3.49182 3.49826 3.50276 3.50595 3.51674 Alpha virt. eigenvalues -- 3.52907 3.53277 3.53554 3.54519 3.55458 Alpha virt. eigenvalues -- 3.55941 3.56779 3.57470 3.57857 3.58552 Alpha virt. eigenvalues -- 3.59008 3.59986 3.62505 3.63099 3.64157 Alpha virt. eigenvalues -- 3.66609 3.67528 3.68377 3.70040 3.70987 Alpha virt. eigenvalues -- 3.71936 3.73355 3.74731 3.75977 3.76078 Alpha virt. eigenvalues -- 3.76554 3.81426 3.82927 3.84608 3.86192 Alpha virt. eigenvalues -- 3.89632 3.90463 3.91154 3.92617 3.93252 Alpha virt. eigenvalues -- 3.94720 3.94947 3.96276 3.97931 3.98411 Alpha virt. eigenvalues -- 4.01034 4.03289 4.03622 4.05165 4.05898 Alpha virt. eigenvalues -- 4.06673 4.07739 4.10147 4.10787 4.12393 Alpha virt. eigenvalues -- 4.13472 4.14043 4.14455 4.15675 4.15878 Alpha virt. eigenvalues -- 4.16315 4.18079 4.18381 4.18669 4.19350 Alpha virt. eigenvalues -- 4.20360 4.21669 4.23888 4.24631 4.25048 Alpha virt. eigenvalues -- 4.25941 4.26831 4.27016 4.29962 4.31066 Alpha virt. eigenvalues -- 4.31553 4.34091 4.34506 4.35698 4.36727 Alpha virt. eigenvalues -- 4.39290 4.40679 4.52309 4.54546 4.55767 Alpha virt. eigenvalues -- 4.56797 4.59153 4.59512 4.60549 4.61726 Alpha virt. eigenvalues -- 4.62462 4.63830 4.64141 4.65674 4.66722 Alpha virt. eigenvalues -- 4.74385 4.80613 4.82103 4.83094 4.84572 Alpha virt. eigenvalues -- 4.85419 4.87075 4.89208 4.90768 5.11677 Alpha virt. eigenvalues -- 5.12089 5.12510 5.14004 5.17362 5.19039 Alpha virt. eigenvalues -- 5.21474 5.23563 5.23777 5.24376 5.24623 Alpha virt. eigenvalues -- 5.25496 5.26831 5.27794 5.28967 5.30835 Alpha virt. eigenvalues -- 5.31440 5.32713 5.33782 5.34626 5.37449 Alpha virt. eigenvalues -- 5.39310 5.43254 5.46426 5.47834 5.49317 Alpha virt. eigenvalues -- 5.50397 5.51517 5.52438 5.58227 5.61118 Alpha virt. eigenvalues -- 6.22641 6.26768 6.40604 6.45235 6.50497 Alpha virt. eigenvalues -- 6.54780 6.60817 6.62205 6.63890 6.70753 Alpha virt. eigenvalues -- 6.72808 6.73564 6.75676 6.82399 6.97059 Alpha virt. eigenvalues -- 6.99875 7.06631 7.10299 7.23077 7.28265 Alpha virt. eigenvalues -- 7.71300 7.86566 8.03905 12.37740 16.02574 Alpha virt. eigenvalues -- 22.10417 22.20314 22.44108 22.49057 22.59595 Alpha virt. eigenvalues -- 22.63212 22.69284 22.70683 22.72626 22.73795 Alpha virt. eigenvalues -- 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0.000009 -0.001929 15 C -0.000906 0.002534 -0.000229 -0.005560 -0.000002 -0.000528 16 C 0.000063 -0.000449 0.000024 -0.000712 -0.000021 -0.000359 17 C 0.000234 -0.000913 0.000014 -0.000404 -0.000023 -0.001235 18 C -0.000039 0.000151 0.000012 0.001238 -0.000021 -0.000546 19 H -0.000044 0.000083 -0.000002 0.000465 0.000001 -0.000013 20 H 0.000090 0.000724 0.000024 -0.000411 -0.000012 -0.000136 21 H 0.000001 -0.000002 0.000000 -0.000014 0.000000 0.000015 22 H 0.000006 -0.000023 0.000002 -0.000037 -0.000001 0.000014 23 H 0.000000 0.000000 0.000000 0.000022 0.000000 0.000014 24 H -0.040549 0.002905 0.000134 -0.000262 -0.000033 -0.000002 25 H -0.035961 -0.001271 -0.000628 -0.000141 0.000249 -0.000010 26 C -0.041634 -0.006799 -0.000188 0.003077 -0.000112 -0.000094 27 C -0.035376 0.010153 -0.004220 -0.002148 -0.000129 0.000082 28 H 0.000047 -0.001361 0.007022 0.005903 -0.037906 -0.036581 29 H -0.006709 -0.047894 0.399821 0.002995 -0.005198 -0.000248 30 H 0.012103 -0.089386 0.004100 0.391257 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-0.004533 0.012261 5 C 0.492845 -0.000022 0.000108 -0.000096 -0.000178 0.002033 6 C 0.473116 0.003068 0.003372 0.000445 0.000523 -0.000754 7 C 4.903517 -0.000011 -0.000389 -0.000087 -0.000154 -0.000032 8 O -0.000011 8.358584 0.581846 -0.002072 -0.015381 0.004108 9 Si -0.000389 0.581846 11.664382 0.004944 -0.000107 -0.000425 10 H -0.000087 -0.002072 0.004944 0.455602 -0.011793 -0.019944 11 C -0.000154 -0.015381 -0.000107 -0.011793 5.289521 -0.034550 12 C -0.000032 0.004108 -0.000425 -0.019944 -0.034550 5.365110 13 C 0.000084 -0.054706 0.331782 0.001389 -0.000224 0.000025 14 C 0.000011 -0.000825 -0.020593 0.000360 -0.000013 -0.000004 15 C 0.000360 -0.002941 -0.088855 0.000210 0.000006 0.000003 16 C 0.000066 0.000919 0.006354 -0.000044 0.000003 0.000000 17 C 0.000059 0.001364 0.013889 -0.000147 0.000002 0.000003 18 C -0.000032 -0.000294 -0.003359 0.000023 0.000000 0.000000 19 H -0.000009 -0.000103 -0.007600 0.000038 0.000000 0.000000 20 H 0.000009 -0.001643 -0.015326 0.000196 0.000002 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-0.000256 0.000000 0.000010 0.023717 9 Si -0.000009 -0.000213 0.000015 0.000000 -0.000005 -0.010737 10 H 0.000349 -0.003986 0.002822 -0.000001 0.000164 -0.007955 11 C 0.001415 0.190882 -0.047025 -0.000001 0.001104 -0.000048 12 C 0.429604 -0.037363 0.178672 -0.000004 0.004047 0.001037 13 C -0.000002 -0.000027 0.000003 0.000002 -0.000002 -0.003435 14 C 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000794 15 C 0.000000 0.000001 0.000000 0.000006 0.000000 -0.001926 16 C 0.000000 0.000000 0.000000 0.000007 0.000000 0.001796 17 C 0.000000 0.000000 0.000000 0.000009 0.000000 -0.001613 18 C 0.000000 0.000000 0.000000 0.000005 0.000000 0.000486 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000948 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000884 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000059 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000008 24 H -0.006024 -0.003597 -0.029044 0.000000 0.000481 -0.000034 25 H 0.457151 0.009002 -0.047823 0.000000 -0.003960 0.000005 26 C 0.009002 5.263826 0.201636 0.000000 -0.000044 0.000744 27 C -0.047823 0.201636 5.259011 0.000000 -0.002822 -0.000107 28 H 0.000000 0.000000 0.000000 0.490766 -0.000236 -0.000093 29 H -0.003960 -0.000044 -0.002822 -0.000236 0.481349 0.000049 30 H 0.000005 0.000744 -0.000107 -0.000093 0.000049 0.462518 31 H -0.000110 0.418188 -0.037131 0.000000 0.000017 -0.000001 32 H -0.000286 0.425962 -0.046324 0.000000 -0.000003 -0.000024 33 H -0.002703 -0.049089 0.434307 0.000000 0.001198 -0.000004 34 H -0.000290 -0.039385 -0.001023 -0.000001 0.000238 0.000154 35 H 0.000006 -0.022479 0.005942 0.000000 -0.000048 0.000833 36 H 0.000008 -0.000001 -0.000019 -0.003807 -0.002883 0.000043 37 H 0.000000 -0.000002 -0.000001 -0.003180 0.000058 -0.004303 38 H -0.002555 -0.033315 0.421454 0.000000 0.000092 0.000001 39 O 0.000000 0.000012 0.000000 0.000000 0.000000 -0.000176 40 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000121 41 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002233 42 H 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000098 31 32 33 34 35 36 1 P 0.007094 -0.001972 -0.001273 -0.039128 -0.023579 -0.000383 2 C -0.000210 0.000550 -0.000449 0.003875 0.001257 0.005766 3 C 0.000001 -0.000050 -0.000595 0.001056 -0.000195 -0.032790 4 C -0.000044 -0.000087 0.000114 -0.001053 0.000284 -0.000391 5 C 0.000002 0.000003 -0.000029 0.000166 0.000007 0.411698 6 C 0.000002 0.000000 -0.000025 -0.000112 -0.000198 0.004006 7 C -0.000001 0.000000 0.000020 -0.000051 0.000025 -0.031044 8 O -0.000019 0.000479 0.000009 -0.000506 0.017350 0.000000 9 Si -0.000006 0.000119 0.000003 0.000003 -0.000064 0.000000 10 H -0.000082 0.000507 0.000036 0.001943 -0.002952 0.000003 11 C -0.034384 -0.043605 0.002711 0.406828 0.394753 0.000018 12 C 0.006880 0.003375 -0.044771 0.003196 0.001446 0.000119 13 C 0.000000 0.000004 0.000000 0.000020 0.000210 0.000000 14 C 0.000000 0.000000 0.000000 0.000002 0.000008 0.000000 15 C 0.000000 0.000000 0.000000 0.000002 0.000015 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000033 0.000896 0.003517 -0.000111 -0.000224 -0.000001 25 H -0.000110 -0.000286 -0.002703 -0.000290 0.000006 0.000008 26 C 0.418188 0.425962 -0.049089 -0.039385 -0.022479 -0.000001 27 C -0.037131 -0.046324 0.434307 -0.001023 0.005942 -0.000019 28 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.003807 29 H 0.000017 -0.000003 0.001198 0.000238 -0.000048 -0.002883 30 H -0.000001 -0.000024 -0.000004 0.000154 0.000833 0.000043 31 H 0.503010 -0.011519 -0.003518 -0.005312 -0.002917 0.000000 32 H -0.011519 0.493549 0.005238 0.004331 -0.002928 0.000000 33 H -0.003518 0.005238 0.497022 0.001424 -0.000145 0.000001 34 H -0.005312 0.004331 0.001424 0.479064 -0.004705 0.000009 35 H -0.002917 -0.002928 -0.000145 -0.004705 0.429106 0.000000 36 H 0.000000 0.000000 0.000001 0.000009 0.000000 0.489941 37 H 0.000000 0.000000 0.000000 0.000006 -0.000005 -0.000171 38 H -0.001808 -0.003446 -0.012028 -0.000168 -0.000099 0.000000 39 O 0.000000 -0.000001 0.000000 -0.000001 0.000028 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 41 O 0.000000 0.000000 0.000000 -0.000001 -0.000104 0.000000 42 H 0.000000 0.000000 0.000000 0.000001 0.000080 0.000000 37 38 39 40 41 42 1 P -0.000342 0.007836 0.000434 -0.000085 -0.000355 0.000042 2 C 0.007567 -0.000447 0.000041 0.000031 0.000130 0.000002 3 C -0.000349 0.000152 -0.000001 0.000000 0.000000 0.000000 4 C -0.025635 0.000056 0.000030 0.000028 0.000668 0.000028 5 C 0.004244 0.000006 0.000000 0.000000 0.000000 0.000000 6 C 0.406418 -0.000001 0.000003 -0.000004 -0.000006 0.000000 7 C -0.031978 0.000000 0.000000 0.000000 -0.000001 0.000000 8 O -0.000045 0.000005 -0.026783 0.001459 -0.034714 -0.001556 9 Si 0.000348 -0.000001 0.433015 -0.024743 0.453669 -0.027582 10 H 0.000038 -0.000096 -0.000894 0.000187 -0.000240 -0.000028 11 C 0.000018 0.005508 -0.000052 0.000002 0.000047 -0.000043 12 C 0.000003 -0.037271 -0.000031 -0.000001 -0.000001 0.000000 13 C 0.000224 0.000000 -0.058570 0.005971 -0.080783 0.008009 14 C 0.000326 0.000000 0.000078 -0.000288 0.012993 -0.001698 15 C -0.000613 0.000000 -0.008205 -0.002531 -0.001928 -0.000225 16 C 0.000107 0.000000 -0.000063 0.000068 -0.002566 -0.000085 17 C -0.000170 0.000000 0.000270 -0.000017 -0.000156 0.000007 18 C 0.000129 0.000000 -0.000070 -0.000036 0.000287 0.000008 19 H 0.000052 0.000000 -0.000088 -0.000065 0.016006 -0.000548 20 H -0.000023 0.000000 0.010054 -0.001254 0.000246 -0.000021 21 H -0.000016 0.000000 0.000004 0.000000 -0.000107 -0.000002 22 H 0.000004 0.000000 -0.000009 0.000001 0.000001 0.000000 23 H -0.000050 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.004317 0.000006 0.000000 0.000000 0.000000 25 H 0.000000 -0.002555 0.000000 0.000000 0.000000 0.000000 26 C -0.000002 -0.033315 0.000012 -0.000001 0.000000 -0.000002 27 C -0.000001 0.421454 0.000000 0.000000 0.000000 0.000000 28 H -0.003180 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000058 0.000092 0.000000 0.000000 0.000000 0.000000 30 H -0.004303 0.000001 -0.000176 -0.000121 -0.002233 -0.000098 31 H 0.000000 -0.001808 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.003446 -0.000001 0.000000 0.000000 0.000000 33 H 0.000000 -0.012028 0.000000 0.000000 0.000000 0.000000 34 H 0.000006 -0.000168 -0.000001 0.000000 -0.000001 0.000001 35 H -0.000005 -0.000099 0.000028 -0.000001 -0.000104 0.000080 36 H -0.000171 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.466846 0.000000 0.000001 0.000000 0.000008 0.000000 38 H 0.000000 0.495893 0.000000 0.000000 0.000000 0.000000 39 O 0.000001 0.000000 7.979409 0.299632 -0.031979 -0.000314 40 H 0.000000 0.000000 0.299632 0.402430 -0.001004 0.000196 41 O 0.000008 0.000000 -0.031979 -0.001004 7.974194 0.300935 42 H 0.000000 0.000000 -0.000314 0.000196 0.300935 0.396949 Mulliken charges: 1 1 P 0.382520 2 C -0.034569 3 C -0.165023 4 C -0.164129 5 C -0.174778 6 C -0.179640 7 C -0.125392 8 O -0.767266 9 Si 0.715722 10 H 0.227241 11 C -0.368012 12 C -0.447813 13 C -0.184412 14 C -0.142946 15 C -0.141626 16 C -0.174298 17 C -0.169306 18 C -0.148819 19 H 0.150093 20 H 0.159846 21 H 0.143100 22 H 0.142182 23 H 0.145709 24 H 0.207700 25 H 0.204090 26 C -0.274722 27 C -0.260618 28 H 0.161553 29 H 0.177065 30 H 0.249343 31 H 0.161899 32 H 0.175230 33 H 0.169030 34 H 0.189530 35 H 0.209296 36 H 0.159882 37 H 0.180486 38 H 0.164549 39 O -0.595781 40 H 0.320144 41 O -0.603007 42 H 0.325945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.609761 2 C -0.034569 3 C 0.012042 4 C 0.085214 5 C -0.014896 6 C 0.000846 7 C 0.036161 8 O -0.767266 9 Si 0.715722 11 C 0.030815 12 C -0.036023 13 C -0.184412 14 C 0.007147 15 C 0.018220 16 C -0.031197 17 C -0.027124 18 C -0.003110 26 C 0.062408 27 C 0.072961 39 O -0.275637 41 O -0.277062 APT charges: 1 1 P 0.333420 2 C -0.336594 3 C -0.447131 4 C -0.433289 5 C -0.638484 6 C -0.560818 7 C -0.739268 8 O -1.273944 9 Si 0.648236 10 H 0.369284 11 C -0.738347 12 C -0.868569 13 C -0.457349 14 C -0.617761 15 C -0.203914 16 C -0.743688 17 C -0.582350 18 C -0.844897 19 H 0.425566 20 H -0.064262 21 H 1.110774 22 H 0.587894 23 H 1.196500 24 H 0.434883 25 H 0.429957 26 C -1.052973 27 C -1.031211 28 H 1.065000 29 H 0.289001 30 H 0.326835 31 H 0.645305 32 H 0.386212 33 H 0.367802 34 H 0.409584 35 H 0.428223 36 H 0.806790 37 H 0.823202 38 H 0.649218 39 O -1.548758 40 H 1.294057 41 O -0.333672 42 H 0.489535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.702704 2 C -0.336594 3 C -0.158130 4 C -0.106454 5 C 0.168306 6 C 0.262384 7 C 0.325732 8 O -1.273944 9 Si 0.648236 11 C 0.099461 12 C -0.003730 13 C -0.457349 14 C -0.192195 15 C -0.268176 16 C 0.367086 17 C 0.005544 18 C 0.351604 26 C -0.021455 27 C -0.014191 39 O -0.254701 41 O 0.155863 Electronic spatial extent (au): = 11221.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.8074 Y= -2.9177 Z= 1.0906 Tot= 11.2474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.9123 YY= -137.6217 ZZ= -124.2605 XY= 7.8721 XZ= -3.6779 YZ= 3.0533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6475 YY= 5.6432 ZZ= 19.0043 XY= 7.8721 XZ= -3.6779 YZ= 3.0533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1020.4540 YYY= -176.8382 ZZZ= -363.7526 XYY= 278.7859 XXY= -105.0203 XXZ= -131.4032 XZZ= 267.1830 YZZ= -64.1942 YYZ= -158.8364 XYZ= -1.2303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10396.7703 YYYY= -1549.9987 ZZZZ= -3956.1630 XXXY= 1553.0494 XXXZ= 1237.9656 YYYX= 1250.9100 YYYZ= -465.9660 ZZZX= 1170.7946 ZZZY= -449.0328 XXYY= -1824.4598 XXZZ= -2131.3724 YYZZ= -1013.5183 XXYZ= -210.4389 YYXZ= 459.4531 ZZXY= 415.0984 N-N= 1.967272785024D+03 E-N=-7.414883466986D+03 KE= 1.473740172057D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 299.300 15.122 248.806 -17.500 13.036 321.852 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Feb 28 03:58:04 2018, MaxMem= 3087007744 cpu: 23.7 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43573 LenP2D= 93681. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 368 Leave Link 701 at Wed Feb 28 04:00:26 2018, MaxMem= 3087007744 cpu: 1712.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 04:00:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 04:52:00 2018, MaxMem= 3087007744 cpu: 37089.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.25197144D+00-1.14793054D+00 4.29062773D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002427 -0.000007146 -0.000001927 2 6 -0.000001105 0.000002148 -0.000000164 3 6 0.000002906 0.000005274 -0.000000242 4 6 0.000003165 0.000004900 0.000000785 5 6 0.000001168 0.000010676 -0.000001071 6 6 0.000002688 0.000009798 0.000000008 7 6 0.000007107 0.000012854 -0.000001221 8 8 -0.000011147 -0.000000145 0.000001368 9 14 -0.000004877 -0.000007872 -0.000008349 10 1 -0.000000178 -0.000002744 -0.000000565 11 6 -0.000002019 -0.000008688 0.000005275 12 6 -0.000002742 -0.000006626 -0.000005590 13 6 -0.000001581 0.000005401 0.000008362 14 6 0.000005609 0.000007777 0.000000706 15 6 -0.000003546 -0.000004732 -0.000007561 16 6 0.000006944 0.000016230 0.000005565 17 6 -0.000002881 0.000002411 -0.000002992 18 6 0.000005175 0.000007224 -0.000010741 19 1 0.000005559 0.000009659 0.000006141 20 1 -0.000006223 -0.000005749 -0.000000555 21 1 0.000008135 0.000009953 -0.000001292 22 1 -0.000003592 -0.000004664 -0.000007488 23 1 0.000003042 0.000004551 -0.000005060 24 1 -0.000001087 -0.000005788 -0.000002048 25 1 -0.000000936 -0.000001308 -0.000003705 26 6 -0.000005568 -0.000011033 0.000003182 27 6 -0.000002555 -0.000008386 0.000000294 28 1 0.000002841 0.000006949 -0.000000626 29 1 -0.000001274 0.000001243 -0.000000541 30 1 0.000000766 0.000000806 0.000001140 31 1 -0.000002650 -0.000002998 0.000003842 32 1 -0.000001127 -0.000007610 0.000003788 33 1 -0.000001861 -0.000000293 -0.000001760 34 1 -0.000000483 0.000001505 -0.000000522 35 1 0.000002310 -0.000003134 0.000004668 36 1 0.000001569 0.000005225 -0.000001081 37 1 0.000004493 0.000004821 0.000000229 38 1 -0.000004126 -0.000004921 0.000000826 39 8 -0.000001243 -0.000027913 0.000005414 40 1 -0.000006290 -0.000001788 -0.000003439 41 8 0.000008546 -0.000003392 0.000011831 42 1 -0.000000504 -0.000002478 0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027913 RMS 0.000005769 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 04:52:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Current Structure is TS -> form Hessian eigenvectors. Diagonalizing Hessian. Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1115 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. Point Number 1 in REVERSE path direction. Using LQA Reaction Path Following. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 04:52:00 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.008934 -0.462714 -1.032760 2 6 0 1.912966 -0.499434 0.758116 3 6 0 3.064726 -0.579041 1.540278 4 6 0 0.651795 -0.486634 1.354140 5 6 0 2.953954 -0.637441 2.920571 6 6 0 0.554496 -0.542086 2.737153 7 6 0 1.699660 -0.615703 3.517717 8 8 0 -0.714449 -0.406129 -1.466524 9 14 0 -2.020253 0.464918 -1.472230 10 1 0 0.952433 0.315665 -1.538169 11 6 0 1.934526 -2.124879 -1.764832 12 6 0 3.679852 -0.038265 -1.628668 13 6 0 -2.601775 0.988048 0.245585 14 6 0 -3.529262 0.237078 0.973188 15 6 0 -2.052569 2.111775 0.871700 16 6 0 -3.893191 0.588522 2.267840 17 6 0 -2.407745 2.471771 2.165726 18 6 0 -3.331404 1.708174 2.867838 19 1 0 -3.982455 -0.632087 0.509357 20 1 0 -1.335715 2.720911 0.330132 21 1 0 -4.619895 -0.006528 2.808219 22 1 0 -1.968952 3.349221 2.625847 23 1 0 -3.616230 1.987751 3.874878 24 1 0 3.547554 0.635324 -2.477777 25 1 0 4.275264 0.485743 -0.883800 26 6 0 3.123096 -2.167382 -2.735601 27 6 0 4.267870 -1.380800 -2.090228 28 1 0 1.617205 -0.656007 4.596388 29 1 0 4.047316 -0.594404 1.084625 30 1 0 -0.229618 -0.438683 0.723483 31 1 0 3.409541 -3.195131 -2.955699 32 1 0 2.842011 -1.694135 -3.679199 33 1 0 4.649330 -1.933359 -1.227429 34 1 0 2.050194 -2.851238 -0.958518 35 1 0 0.953355 -2.255535 -2.217316 36 1 0 3.846671 -0.696668 3.529227 37 1 0 -0.423614 -0.522634 3.200136 38 1 0 5.099213 -1.227198 -2.777285 39 8 0 -1.779437 1.878685 -2.318530 40 1 0 -2.570751 2.402506 -2.462485 41 8 0 -3.355519 -0.296289 -2.108077 42 1 0 -3.130434 -1.041466 -2.669381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793821 0.000000 3 C 2.783658 1.394512 0.000000 4 C 2.745849 1.394978 2.421864 0.000000 5 C 4.068466 2.403937 1.385962 2.788617 0.000000 6 C 4.041526 2.400802 2.781210 1.387540 2.408346 7 C 4.563539 2.770274 2.403126 2.407435 1.389356 8 O 2.758291 3.443986 4.832486 3.135163 5.723398 9 Si 4.157882 4.623271 6.001839 4.004205 6.727156 10 H 1.406239 2.619148 3.839155 3.016541 4.979443 11 C 1.817762 3.001300 3.819780 3.749298 5.020429 12 C 1.824070 3.005212 3.273077 4.274028 4.645591 13 C 4.999751 4.781023 6.020069 3.740227 6.376824 14 C 5.931707 5.496049 6.668457 4.260296 6.825626 15 C 5.172114 4.749398 5.820154 3.781278 6.068058 16 C 6.843547 6.097080 7.092613 4.758960 6.986590 17 C 6.192622 5.429362 6.296553 4.332622 6.243781 18 C 6.960361 6.068598 6.921289 4.793155 6.708980 19 H 6.188987 5.902159 7.122385 4.712864 7.343552 20 H 4.814522 4.594314 5.631875 3.909876 6.032426 21 H 7.674803 6.864704 7.809536 5.489587 7.600912 22 H 6.613609 5.776665 6.476698 4.816569 6.341556 23 H 7.856981 6.817060 7.528210 5.540102 7.139303 24 H 2.379310 3.798757 4.225230 4.932322 5.578033 25 H 2.461303 3.040873 2.911240 4.368458 4.180985 26 C 2.654603 4.056170 4.561729 5.065395 5.861877 27 C 2.657802 3.799400 3.907806 5.073382 5.233265 28 H 5.646071 3.852834 3.382462 3.387164 2.143737 29 H 2.942051 2.161267 1.083208 3.407905 2.137285 30 H 2.845361 2.143725 3.396992 1.084857 3.873219 31 H 3.622913 4.826897 5.213121 5.789286 6.424942 32 H 3.035467 4.688304 5.341908 5.620464 6.684766 33 H 3.028595 3.672358 3.464874 4.973711 4.664719 34 H 2.390034 2.914900 3.526490 3.590997 4.556864 35 H 2.394081 3.585797 4.624719 3.996905 5.746173 36 H 4.923793 3.384845 2.140373 3.870704 1.082088 37 H 4.882446 3.379883 3.863525 2.136703 3.391062 38 H 3.630101 4.814651 4.816699 6.115279 6.116822 39 O 4.635418 5.362372 6.663086 4.999412 7.495602 40 H 5.588123 6.236766 7.527970 5.770491 8.291015 41 O 5.473697 6.001106 7.389857 5.299221 8.075465 42 H 5.424627 6.121880 7.504336 5.549938 8.272277 6 7 8 9 10 6 C 0.000000 7 C 1.387840 0.000000 8 O 4.393132 5.542066 0.000000 9 Si 5.036100 6.317046 1.569675 0.000000 10 H 4.378638 5.194976 1.817860 2.977161 0.000000 11 C 4.967654 5.498918 3.171775 4.736343 2.640481 12 C 5.392780 5.544355 4.412652 5.724410 2.751776 13 C 4.302473 5.637482 2.904659 1.887517 4.033147 14 C 4.516166 5.877371 3.780090 2.882549 5.137965 15 C 4.161693 5.340390 3.687505 2.864819 4.250119 16 C 4.613074 5.855966 5.003919 4.184651 6.167676 17 C 4.264357 5.313299 4.933842 4.172809 5.445956 18 C 4.492324 5.579816 5.486841 4.701170 6.301051 19 H 5.055206 6.429380 3.825576 2.996723 5.426207 20 H 4.473679 5.523331 3.659552 2.967592 3.809381 21 H 5.202519 6.388369 5.803931 5.030173 7.074302 22 H 4.639230 5.474922 5.694201 5.011594 5.922498 23 H 5.008937 5.929943 6.533113 5.784265 7.278024 24 H 6.127004 6.397322 4.502436 5.660445 2.778434 25 H 5.292622 5.217305 5.102180 6.322992 3.390919 26 C 6.260218 6.598323 4.409005 5.914317 3.508724 27 C 6.147861 6.215314 5.114929 6.582484 3.764955 28 H 2.144547 1.082569 6.500612 7.163498 6.246508 29 H 3.864372 3.381106 5.405388 6.668963 4.157592 30 H 2.163422 3.400175 2.243268 2.973891 2.661082 31 H 6.899165 7.175113 5.196486 6.714112 4.513586 32 H 6.908655 7.366382 4.382157 5.759674 3.491964 33 H 5.866959 5.740486 5.582090 7.091897 4.338400 34 H 4.607307 5.015692 3.725572 5.275352 3.401522 35 H 5.257543 6.011374 2.601070 4.098581 2.659382 36 H 3.389645 2.148568 6.770950 7.796452 5.922832 37 H 1.082327 2.148909 4.677165 5.035427 5.004776 38 H 7.178639 7.180385 6.015889 7.433251 4.594738 39 O 6.071845 7.237945 2.660918 1.665218 3.242700 40 H 6.743444 7.944105 3.510873 2.244527 4.197868 41 O 6.230963 7.570100 2.720093 1.663332 4.388364 42 H 6.561913 7.860742 2.772634 2.221455 4.448735 11 12 13 14 15 11 C 0.000000 12 C 2.723723 0.000000 13 C 5.857484 6.635132 0.000000 14 C 6.551990 7.669211 1.397710 0.000000 15 C 6.387289 6.613256 1.398717 2.388600 0.000000 16 C 7.588628 8.539709 2.432466 1.389993 2.767201 17 C 7.445388 7.599773 2.434343 2.770162 1.389335 18 C 7.992744 8.510366 2.815520 2.406859 2.404762 19 H 6.512375 7.977138 2.144922 1.084422 3.374097 20 H 6.210075 6.050278 2.147759 3.375588 1.085459 21 H 8.268049 9.411311 3.410144 2.148526 3.850777 22 H 8.030005 7.841234 3.411928 3.853736 2.148324 23 H 8.918012 9.360906 3.898755 3.390018 3.388141 24 H 3.275496 1.091884 6.734639 7.883469 6.690312 25 H 3.615332 1.088085 6.987237 8.026261 6.765148 26 C 1.535219 2.463416 7.184591 7.986890 7.623077 27 C 2.470634 1.536621 7.632790 8.532135 7.805065 28 H 6.536314 6.586915 6.279506 6.356989 5.916178 29 H 3.863372 2.793972 6.886113 7.622881 6.676626 30 H 3.703848 4.580055 2.809106 3.377375 3.138464 31 H 2.176987 3.435096 7.992692 8.681198 8.523313 32 H 2.161914 2.765603 7.227229 8.122033 7.691069 33 H 2.774103 2.166163 7.955056 8.743162 8.104622 34 H 1.091384 3.319293 6.150675 6.663296 6.694316 35 H 1.088351 3.563226 5.406076 6.040389 6.136041 36 H 5.807164 5.202423 7.429874 7.861909 7.053427 37 H 5.725288 6.355344 3.969372 3.896346 3.874948 38 H 3.441822 2.178868 8.564477 9.521593 8.695505 39 O 5.488955 5.827044 2.836222 4.073348 3.210373 40 H 6.425065 6.761853 3.055372 4.172729 3.386713 41 O 5.607685 7.056405 2.785207 3.131910 4.046668 42 H 5.257928 6.962003 3.591021 3.880986 4.862507 16 17 18 19 20 16 C 0.000000 17 C 2.400751 0.000000 18 C 1.388966 1.388952 0.000000 19 H 2.142455 3.854504 3.385723 0.000000 20 H 3.852594 2.140263 3.383543 4.275506 0.000000 21 H 1.083602 3.383544 2.145686 2.466256 4.936160 22 H 3.384129 1.083591 2.146595 4.938070 2.462939 23 H 2.148748 2.148467 1.083244 4.280700 4.278258 24 H 8.825404 7.771759 8.777623 8.199411 6.006691 25 H 8.755973 7.609634 8.569161 8.448690 6.160576 26 C 9.047525 8.725535 9.385043 7.960889 7.292127 27 C 9.459065 8.804504 9.585048 8.682528 7.354070 28 H 6.110275 5.647242 5.750302 6.932575 6.190659 29 H 8.114861 7.227588 7.932668 8.050440 6.366915 30 H 4.106331 3.910888 4.339163 3.763913 3.370640 31 H 9.743268 9.601229 10.168398 8.556718 8.265210 32 H 9.270424 8.892574 9.620315 8.077456 7.281536 33 H 9.568253 8.984486 9.681121 8.900419 7.740090 34 H 7.587171 7.613708 8.024391 6.593342 6.646341 35 H 7.189875 7.270177 7.741379 5.867926 6.041055 36 H 7.946589 7.142539 7.599044 8.391603 6.983637 37 H 3.760560 3.738080 3.679969 4.462916 4.425996 38 H 10.469645 9.719576 10.562156 9.676408 8.164062 39 O 5.212223 4.566736 5.416280 4.376552 2.814541 40 H 5.235968 4.631599 5.428908 4.475881 3.070082 41 O 4.496736 5.179365 5.364531 2.712337 4.373553 42 H 5.254980 6.020247 6.185605 3.316310 5.135521 21 22 23 24 25 21 H 0.000000 22 H 4.280399 0.000000 23 H 2.474319 2.475319 0.000000 24 H 9.749921 7.990247 9.669802 0.000000 25 H 9.643505 7.714102 9.336847 1.758607 0.000000 26 C 9.765098 9.225345 10.314168 2.846366 3.434491 27 C 10.240888 9.138513 10.444551 2.175731 2.222500 28 H 6.520797 5.725855 5.907527 7.445643 6.196881 29 H 8.856462 7.356836 8.554705 3.801671 2.256851 30 H 4.879285 4.581756 5.223793 5.066417 4.871538 31 H 10.385653 10.144475 11.085147 3.862622 4.311737 32 H 10.030686 9.398639 10.598549 2.714330 3.823655 33 H 10.291631 9.303497 10.475119 3.061930 2.471854 34 H 8.171339 8.212606 8.881773 4.087341 4.011479 35 H 7.834230 7.963002 8.717879 3.892913 4.508653 36 H 8.525192 7.141904 7.938543 6.160177 4.588747 37 H 4.246027 4.208223 4.117051 7.024937 6.306728 38 H 11.276035 10.004819 11.425678 2.442609 2.682973 39 O 6.156767 5.161904 6.460959 5.472489 6.376373 40 H 6.146768 5.210523 6.436398 6.368424 7.282455 41 O 5.084543 6.133706 6.409411 6.975457 7.767836 42 H 5.770069 6.976146 7.227688 6.887950 7.769493 26 27 28 29 30 26 C 0.000000 27 C 1.531576 0.000000 28 H 7.636100 7.229259 0.000000 29 H 4.233505 3.278225 4.271032 0.000000 30 H 5.118042 5.388131 4.296205 4.294978 0.000000 31 H 1.089386 2.185765 8.166617 4.847139 5.863263 32 H 1.092405 2.157795 8.429900 5.035493 5.513137 33 H 2.158411 1.093278 6.688965 2.738762 5.462989 34 H 2.185590 2.891547 5.988614 3.640910 3.721168 35 H 2.232525 3.430353 7.030345 4.820245 3.653584 36 H 6.475695 5.676595 2.472044 2.454953 4.955289 37 H 7.107554 7.122810 2.476338 4.946691 2.485657 38 H 2.188772 1.089390 8.174454 4.052316 6.424451 39 O 6.370199 6.873593 8.110359 7.186701 4.126254 40 H 7.306050 7.824239 8.759062 8.084694 4.868640 41 O 6.772535 7.700165 8.355073 8.067477 4.220103 42 H 6.354424 7.428692 8.687926 8.112491 4.504399 31 32 33 34 35 31 H 0.000000 32 H 1.760265 0.000000 33 H 2.473067 3.055292 0.000000 34 H 2.440250 3.060715 2.769535 0.000000 35 H 2.731464 2.453425 3.839779 1.772707 0.000000 36 H 6.963308 7.346135 4.979904 5.292386 6.619977 37 H 7.728494 7.704672 6.879552 5.369965 5.852160 38 H 2.599921 2.475165 1.761565 3.904093 4.308037 39 O 7.285264 5.997853 7.553226 6.236015 4.956831 40 H 8.206138 6.896438 8.512031 7.156598 5.846091 41 O 7.408629 6.544599 8.217856 6.088595 4.734657 42 H 6.891409 6.092274 7.962375 5.748151 4.284351 36 37 38 39 40 36 H 0.000000 37 H 4.286481 0.000000 38 H 6.451544 8.168696 0.000000 39 O 8.513624 6.169299 7.561269 0.000000 40 H 9.310682 6.725468 8.491301 0.959839 0.000000 41 O 9.154837 6.068313 8.532112 2.694222 2.832836 42 H 9.339252 6.484388 8.232450 3.236598 3.495282 41 42 41 O 0.000000 42 H 0.959695 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3524548 0.1849936 0.1356752 Leave Link 202 at Wed Feb 28 04:52:01 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.2827334118 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030173783 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.2797160335 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3672 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 407.758 Ang**2 GePol: Cavity volume = 510.302 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155884115 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2641276220 Hartrees. Leave Link 301 at Wed Feb 28 04:52:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 04:52:04 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 04:52:04 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 3.884477 -0.814308 -1.824169 Rot= 1.000000 -0.000014 0.000006 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46286432865 Leave Link 401 at Wed Feb 28 04:52:12 2018, MaxMem= 3087007744 cpu: 95.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 6.30D-15 for 1132 150. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-13 for 1501 1472. E= -1478.98076956798 DIIS: error= 3.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98076956798 IErMin= 1 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=4.78D-03 OVMax= 7.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.10D-05 CP: 1.00D+00 E= -1478.98103758754 Delta-E= -0.000268019563 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98103758754 IErMin= 2 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.66D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.297D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.297D-01 0.103D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.16D-03 DE=-2.68D-04 OVMax= 2.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.11D+00 E= -1478.98105100545 Delta-E= -0.000013417912 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98105100545 IErMin= 3 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.536D+00 0.527D+00 Coeff: -0.625D-01 0.536D+00 0.527D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=7.14D-06 MaxDP=7.75D-04 DE=-1.34D-05 OVMax= 8.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.76D-06 CP: 1.00D+00 1.14D+00 9.28D-01 E= -1478.98105837221 Delta-E= -0.000007366760 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98105837221 IErMin= 4 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-07 BMatP= 9.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.211D-01 0.212D+00 0.786D+00 Coeff: -0.198D-01 0.211D-01 0.212D+00 0.786D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.83D-04 DE=-7.37D-06 OVMax= 4.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.15D+00 1.05D+00 1.00D+00 E= -1478.98105924376 Delta-E= -0.000000871551 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98105924376 IErMin= 5 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 8.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.525D-01 0.156D-02 0.239D+00 0.811D+00 Coeff: 0.597D-03-0.525D-01 0.156D-02 0.239D+00 0.811D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=8.25D-05 DE=-8.72D-07 OVMax= 1.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.16D+00 1.09D+00 1.13D+00 1.04D+00 E= -1478.98105933390 Delta-E= -0.000000090134 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98105933390 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 7.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.223D-01-0.205D-01 0.158D-01 0.322D+00 0.703D+00 Coeff: 0.203D-02-0.223D-01-0.205D-01 0.158D-01 0.322D+00 0.703D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=1.81D-05 DE=-9.01D-08 OVMax= 4.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.16D+00 1.10D+00 1.16D+00 1.12D+00 CP: 1.00D+00 E= -1478.98105934502 Delta-E= -0.000000011121 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98105934502 IErMin= 7 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-03-0.223D-02-0.761D-02-0.197D-01 0.314D-01 0.247D+00 Coeff-Com: 0.751D+00 Coeff: 0.616D-03-0.223D-02-0.761D-02-0.197D-01 0.314D-01 0.247D+00 Coeff: 0.751D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=7.54D-06 DE=-1.11D-08 OVMax= 1.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.06D-08 CP: 1.00D+00 1.16D+00 1.10D+00 1.16D+00 1.14D+00 CP: 1.10D+00 9.87D-01 E= -1478.98105934597 Delta-E= -0.000000000949 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98105934597 IErMin= 8 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 8.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04 0.197D-02-0.937D-03-0.115D-01-0.260D-01 0.251D-01 Coeff-Com: 0.328D+00 0.683D+00 Coeff: 0.147D-04 0.197D-02-0.937D-03-0.115D-01-0.260D-01 0.251D-01 Coeff: 0.328D+00 0.683D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=2.40D-06 DE=-9.49D-10 OVMax= 4.96D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.16D+00 1.10D+00 1.17D+00 1.15D+00 CP: 1.12D+00 1.09D+00 9.89D-01 E= -1478.98105934611 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98105934611 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-04 0.124D-02 0.744D-03-0.224D-02-0.166D-01-0.269D-01 Coeff-Com: 0.278D-01 0.294D+00 0.722D+00 Coeff: -0.862D-04 0.124D-02 0.744D-03-0.224D-02-0.166D-01-0.269D-01 Coeff: 0.278D-01 0.294D+00 0.722D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.30D-06 DE=-1.39D-10 OVMax= 1.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 1.16D+00 1.10D+00 1.17D+00 1.15D+00 CP: 1.13D+00 1.12D+00 1.08D+00 1.04D+00 E= -1478.98105934622 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98105934622 IErMin=10 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.307D-03 0.360D-03 0.132D-03-0.412D-02-0.119D-01 Coeff-Com: -0.176D-01 0.538D-01 0.276D+00 0.703D+00 Coeff: -0.339D-04 0.307D-03 0.360D-03 0.132D-03-0.412D-02-0.119D-01 Coeff: -0.176D-01 0.538D-01 0.276D+00 0.703D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=3.36D-07 DE=-1.11D-10 OVMax= 4.50D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98105935 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0036 KE= 1.473736114772D+03 PE=-7.414859267641D+03 EE= 2.494877965901D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.78 (included in total energy above) Leave Link 502 at Wed Feb 28 05:10:38 2018, MaxMem= 3087007744 cpu: 13199.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:10:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52684824D+02 Leave Link 801 at Wed Feb 28 05:10:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:10:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:10:40 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:10:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:10:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43575 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 05:11:03 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:11:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:15:19 2018, MaxMem= 3087007744 cpu: 3066.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.33499210D+00-1.16885963D+00 4.38916378D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000482186 0.000288043 0.000054547 2 6 -0.000158270 0.000151147 -0.000027875 3 6 -0.000082816 0.000062896 -0.000101113 4 6 -0.000134116 0.000042516 -0.000027466 5 6 -0.000026976 -0.000006833 -0.000102789 6 6 -0.000042390 0.000015504 -0.000016855 7 6 -0.000003737 0.000008350 -0.000061243 8 8 -0.000098588 -0.000600120 0.000382290 9 14 0.000185033 -0.000350770 0.000038673 10 1 0.000208409 0.000318335 -0.000079495 11 6 -0.000330408 0.000332443 -0.000263759 12 6 0.000225737 -0.000234036 0.000183542 13 6 -0.000012667 0.000020606 -0.000008075 14 6 0.000000558 0.000025433 0.000006485 15 6 -0.000019878 0.000005868 -0.000002876 16 6 0.000007294 0.000021129 0.000017490 17 6 -0.000006310 0.000005762 0.000011300 18 6 0.000006041 0.000010217 0.000006306 19 1 0.000005352 0.000011165 0.000007170 20 1 -0.000008847 -0.000004516 -0.000000194 21 1 0.000008743 0.000010292 -0.000000988 22 1 -0.000004084 -0.000005043 -0.000006941 23 1 0.000003118 0.000004573 -0.000003791 24 1 -0.000008684 -0.000026071 0.000020498 25 1 0.000037535 -0.000014691 -0.000005395 26 6 -0.000102412 0.000033404 -0.000010136 27 6 0.000043100 -0.000119518 0.000015993 28 1 0.000004410 0.000004980 -0.000005337 29 1 -0.000010194 0.000008171 -0.000013055 30 1 -0.000004251 0.000000346 0.000004692 31 1 -0.000029390 -0.000008180 0.000018262 32 1 0.000007539 -0.000011020 -0.000005201 33 1 0.000002185 -0.000021718 -0.000007061 34 1 -0.000046117 0.000051909 -0.000001001 35 1 -0.000021482 0.000027551 -0.000019997 36 1 0.000001721 0.000000483 -0.000012353 37 1 0.000002690 0.000002834 0.000003404 38 1 -0.000002463 -0.000026560 -0.000005898 39 8 0.000037060 -0.000110310 0.000049964 40 1 -0.000013129 -0.000021935 -0.000003404 41 8 -0.000095224 0.000113118 -0.000057518 42 1 -0.000006280 -0.000015750 0.000029200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600120 RMS 0.000118459 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:15:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 300 Point Number: 1 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.008934 -0.462714 -1.032760 2 6 1.912966 -0.499434 0.758116 3 6 3.064726 -0.579041 1.540278 4 6 0.651795 -0.486634 1.354140 5 6 2.953954 -0.637441 2.920571 6 6 0.554496 -0.542086 2.737153 7 6 1.699660 -0.615703 3.517717 8 8 -0.714449 -0.406129 -1.466524 9 14 -2.020253 0.464918 -1.472230 10 1 0.952433 0.315665 -1.538169 11 6 1.934526 -2.124879 -1.764832 12 6 3.679852 -0.038265 -1.628668 13 6 -2.601775 0.988048 0.245585 14 6 -3.529262 0.237078 0.973188 15 6 -2.052569 2.111775 0.871700 16 6 -3.893191 0.588522 2.267840 17 6 -2.407745 2.471771 2.165726 18 6 -3.331404 1.708174 2.867838 19 1 -3.982455 -0.632087 0.509357 20 1 -1.335715 2.720911 0.330132 21 1 -4.619895 -0.006528 2.808219 22 1 -1.968952 3.349221 2.625847 23 1 -3.616230 1.987751 3.874878 24 1 3.547554 0.635324 -2.477777 25 1 4.275264 0.485743 -0.883800 26 6 3.123096 -2.167382 -2.735601 27 6 4.267870 -1.380800 -2.090228 28 1 1.617205 -0.656007 4.596388 29 1 4.047316 -0.594404 1.084625 30 1 -0.229618 -0.438683 0.723483 31 1 3.409541 -3.195131 -2.955699 32 1 2.842011 -1.694135 -3.679199 33 1 4.649330 -1.933359 -1.227429 34 1 2.050194 -2.851238 -0.958518 35 1 0.953355 -2.255535 -2.217316 36 1 3.846671 -0.696668 3.529227 37 1 -0.423614 -0.522634 3.200136 38 1 5.099213 -1.227198 -2.777285 39 8 -1.779437 1.878685 -2.318530 40 1 -2.570751 2.402506 -2.462485 41 8 -3.355519 -0.296289 -2.108077 42 1 -3.130434 -1.041466 -2.669381 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11154 NET REACTION COORDINATE UP TO THIS POINT = 0.11154 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. Point Number 2 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:15:19 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.010294 -0.461538 -1.032633 2 6 0 1.911552 -0.498094 0.757785 3 6 0 3.063965 -0.578475 1.539325 4 6 0 0.650592 -0.486246 1.353933 5 6 0 2.953704 -0.637507 2.919653 6 6 0 0.554140 -0.541965 2.737036 7 6 0 1.699591 -0.615646 3.517185 8 8 0 -0.715696 -0.409874 -1.463897 9 14 0 -2.019264 0.463307 -1.471980 10 1 0 0.987013 0.345958 -1.544977 11 6 0 1.931607 -2.121656 -1.767118 12 6 0 3.681782 -0.039972 -1.627151 13 6 0 -2.601867 0.988161 0.245490 14 6 0 -3.529268 0.237261 0.973288 15 6 0 -2.052719 2.111839 0.871679 16 6 0 -3.893151 0.588657 2.267963 17 6 0 -2.407763 2.471857 2.165752 18 6 0 -3.331357 1.708302 2.867965 19 1 0 -3.982436 -0.631933 0.509504 20 1 0 -1.336046 2.721029 0.329922 21 1 0 -4.619840 -0.006328 2.808425 22 1 0 -1.969018 3.349407 2.625744 23 1 0 -3.616157 1.988015 3.874974 24 1 0 3.548249 0.633586 -2.476179 25 1 0 4.278737 0.484015 -0.883565 26 6 0 3.122116 -2.167156 -2.735727 27 6 0 4.268138 -1.382306 -2.090037 28 1 0 1.617516 -0.655839 4.595891 29 1 0 4.046417 -0.593504 1.083426 30 1 0 -0.230658 -0.438580 0.722827 31 1 0 3.406579 -3.195820 -2.954081 32 1 0 2.842995 -1.694652 -3.680224 33 1 0 4.649642 -1.936003 -1.227992 34 1 0 2.045118 -2.846499 -0.958972 35 1 0 0.950409 -2.251039 -2.219789 36 1 0 3.846690 -0.696834 3.527890 37 1 0 -0.423761 -0.522558 3.200427 38 1 0 5.099127 -1.229340 -2.777597 39 8 0 -1.779070 1.877951 -2.318210 40 1 0 -2.571452 2.399959 -2.463003 41 8 0 -3.356182 -0.295526 -2.108525 42 1 0 -3.130817 -1.043331 -2.666236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793511 0.000000 3 C 2.781881 1.394747 0.000000 4 C 2.746834 1.394832 2.422240 0.000000 5 C 4.067131 2.403995 1.385983 2.789030 0.000000 6 C 4.041937 2.400402 2.781199 1.387581 2.408399 7 C 4.563017 2.770025 2.403087 2.407655 1.389360 8 O 2.760376 3.441814 4.830487 3.132530 5.721173 9 Si 4.157607 4.620331 5.999373 4.001945 6.725224 10 H 1.400589 2.621051 3.831608 3.034703 4.976746 11 C 1.817045 3.001914 3.820498 3.749204 5.021276 12 C 1.823470 3.005246 3.270818 4.274826 4.643336 13 C 5.000726 4.779368 6.019137 3.739119 6.376388 14 C 5.932856 5.494517 6.667574 4.259059 6.825136 15 C 5.172692 4.747649 5.819278 3.780279 6.067732 16 C 6.844524 6.095593 7.091867 4.757780 6.986244 17 C 6.193036 5.427658 6.295772 4.331623 6.243544 18 C 6.961042 6.067054 6.920605 4.792103 6.708762 19 H 6.190317 5.900733 7.121457 4.711606 7.342948 20 H 4.814901 4.592681 5.631117 3.909213 6.032282 21 H 7.675911 6.863384 7.808893 5.488471 7.600614 22 H 6.613769 5.775064 6.476069 4.815817 6.341534 23 H 7.857599 6.815657 7.527693 5.539202 7.139264 24 H 2.376643 3.797104 4.222309 4.931552 5.575317 25 H 2.462138 3.043375 2.911177 4.371641 4.180669 26 C 2.654395 4.056582 4.561070 5.065492 5.861017 27 C 2.657777 3.800712 3.907486 5.074495 5.232538 28 H 5.645556 3.852584 3.382424 3.387328 2.143714 29 H 2.939544 2.161664 1.083182 3.408271 2.137215 30 H 2.846757 2.143322 3.397172 1.084974 3.873729 31 H 3.621861 4.826052 5.211389 5.787594 6.422680 32 H 3.037055 4.689910 5.342132 5.622243 6.684923 33 H 3.029583 3.675327 3.466309 4.975996 4.665325 34 H 2.386352 2.912061 3.524694 3.586785 4.555097 35 H 2.394788 3.586441 4.625530 3.996983 5.747220 36 H 4.922000 3.384928 2.140341 3.871109 1.082080 37 H 4.883354 3.379466 3.863498 2.136608 3.391065 38 H 3.629782 4.816044 4.816776 6.116469 6.116516 39 O 4.635213 5.359854 6.661050 4.997732 7.494124 40 H 5.588070 6.234543 7.526462 5.768948 8.290148 41 O 5.475780 6.000483 7.389530 5.298984 8.075531 42 H 5.425694 6.119370 7.501876 5.547175 8.269719 6 7 8 9 10 6 C 0.000000 7 C 1.387847 0.000000 8 O 4.390646 5.539597 0.000000 9 Si 5.034759 6.315520 1.569012 0.000000 10 H 4.394476 5.201724 1.864691 3.009451 0.000000 11 C 4.967922 5.499614 3.167073 4.730594 2.651551 12 C 5.392612 5.542984 4.416026 5.725319 2.723504 13 C 4.302263 5.637263 2.904161 1.888016 4.061805 14 C 4.515774 5.877060 3.778207 2.882802 5.172066 15 C 4.161484 5.340198 3.688032 2.865574 4.265974 16 C 4.612671 5.855738 5.002006 4.185014 6.197856 17 C 4.264078 5.313135 4.933743 4.173524 5.460170 18 C 4.491985 5.579665 5.485744 4.701779 6.322844 19 H 5.054751 6.428984 3.822985 2.996644 5.465581 20 H 4.473715 5.523327 3.661308 2.968324 3.814815 21 H 5.202121 6.388178 5.801545 5.030449 7.107250 22 H 4.639125 5.474943 5.694574 5.012329 5.929059 23 H 5.008700 5.929945 6.531929 5.784870 7.298041 24 H 6.125702 6.395196 4.504969 5.659912 2.740401 25 H 5.294715 5.218031 5.106876 6.325462 3.360353 26 C 6.259943 6.597702 4.408446 5.911867 3.506037 27 C 6.148219 6.214993 5.116275 6.581770 3.748302 28 H 2.144546 1.082570 6.498108 7.162242 6.253910 29 H 3.864335 3.381015 5.403729 6.666291 4.141382 30 H 2.164170 3.400831 2.240055 2.971479 2.690939 31 H 6.896968 7.172753 5.193775 6.710112 4.514872 32 H 6.910049 7.367111 4.384865 5.759747 3.488271 33 H 5.868384 5.741328 5.583151 7.091581 4.326971 34 H 4.603734 5.013190 3.716744 5.266611 3.413908 35 H 5.258144 6.012375 2.595605 4.092169 2.683487 36 H 3.389738 2.148660 6.768726 7.794488 5.916008 37 H 1.082312 2.148867 4.674810 5.034774 5.026277 38 H 7.179176 7.180372 6.017433 7.432441 4.572789 39 O 6.070863 7.236778 2.663599 1.665838 3.255166 40 H 6.742748 7.943446 3.512436 2.244473 4.210032 41 O 6.231437 7.570465 2.720439 1.663841 4.426334 42 H 6.559392 7.858146 2.771226 2.220755 4.488192 11 12 13 14 15 11 C 0.000000 12 C 2.723254 0.000000 13 C 5.854396 6.636873 0.000000 14 C 6.549464 7.670618 1.397717 0.000000 15 C 6.384401 6.615053 1.398688 2.388423 0.000000 16 C 7.586533 8.540884 2.432573 1.389990 2.767107 17 C 7.442981 7.601180 2.434427 2.770048 1.389350 18 C 7.990705 8.511559 2.815694 2.406851 2.404770 19 H 6.509853 7.978467 2.144849 1.084414 3.373909 20 H 6.206990 6.052425 2.147618 3.375389 1.085465 21 H 8.266297 9.412352 3.410257 2.148583 3.850679 22 H 8.027742 7.842610 3.411977 3.853627 2.148331 23 H 8.916294 9.361945 3.898929 3.390055 3.388135 24 H 3.272256 1.091952 6.734771 7.883346 6.690607 25 H 3.616518 1.088043 6.990826 8.029554 6.768901 26 C 1.535443 2.463144 7.183848 7.986171 7.622473 27 C 2.471901 1.536209 7.633530 8.532673 7.806026 28 H 6.537213 6.585342 6.279484 6.356907 5.916116 29 H 3.864359 2.790445 6.885019 7.621897 6.675566 30 H 3.702426 4.581317 2.808216 3.376437 3.137946 31 H 2.176753 3.434510 7.990268 8.678494 8.521245 32 H 2.161697 2.767063 7.228779 8.123620 7.692672 33 H 2.777200 2.165876 7.956524 8.744329 8.106497 34 H 1.091505 3.316885 6.144089 6.657101 6.687949 35 H 1.088301 3.563767 5.402656 6.037788 6.132753 36 H 5.808165 5.199337 7.429486 7.861507 7.053165 37 H 5.725503 6.355618 3.969644 3.896363 3.875129 38 H 3.442452 2.178760 8.565144 9.522041 8.696528 39 O 5.483583 5.828970 2.835716 4.072962 3.210137 40 H 6.419252 6.764233 3.054511 4.171663 3.387064 41 O 5.604643 7.059034 2.785360 3.132314 4.046732 42 H 5.253506 6.964045 3.589554 3.878765 4.861505 16 17 18 19 20 16 C 0.000000 17 C 2.400680 0.000000 18 C 1.388964 1.388937 0.000000 19 H 2.142426 3.854382 3.385697 0.000000 20 H 3.852506 2.140312 3.383570 4.275276 0.000000 21 H 1.083597 3.383447 2.145621 2.466313 4.936067 22 H 3.384085 1.083598 2.146593 4.937954 2.462988 23 H 2.148816 2.148432 1.083244 4.280733 4.278272 24 H 8.825154 7.771798 8.777464 8.199210 6.007325 25 H 8.759157 7.613089 8.572420 8.451802 6.164622 26 C 9.046845 8.724936 9.384448 7.960094 7.291623 27 C 9.459572 8.805337 9.585717 8.682893 7.355300 28 H 6.110276 5.647206 5.750325 6.932430 6.190740 29 H 8.114024 7.226639 7.931863 8.049431 6.365910 30 H 4.105670 3.910558 4.338786 3.762809 3.370369 31 H 9.740538 9.599054 10.165944 8.553799 8.263551 32 H 9.272006 8.894138 9.621928 8.078966 7.283124 33 H 9.569479 8.986306 9.682674 8.901250 7.742319 34 H 7.581323 7.607691 8.018613 6.587270 6.640097 35 H 7.187759 7.267464 7.739196 5.865450 6.037414 36 H 7.946386 7.142423 7.598983 8.391071 6.983519 37 H 3.760446 3.738093 3.679862 4.462868 4.426389 38 H 10.470142 9.720543 10.562915 9.676606 8.165387 39 O 5.211967 4.566606 5.416160 4.376106 2.814188 40 H 5.235432 4.632206 5.429095 4.474265 3.070790 41 O 4.497084 5.179512 5.364830 2.712829 4.373395 42 H 5.252700 6.018925 6.183776 3.313582 5.135034 21 22 23 24 25 21 H 0.000000 22 H 4.280325 0.000000 23 H 2.474330 2.475284 0.000000 24 H 9.749574 7.990340 9.669557 0.000000 25 H 9.646548 7.717523 9.339971 1.758523 0.000000 26 C 9.764460 9.224830 10.313639 2.844839 3.434674 27 C 10.241308 9.139464 10.445216 2.175124 2.222350 28 H 6.520852 5.725967 5.907709 7.443421 6.197242 29 H 8.855756 7.356001 8.554065 3.797987 2.254789 30 H 4.878676 4.581685 5.223601 5.065897 4.875071 31 H 10.382810 10.142558 11.082733 3.861711 4.311482 32 H 10.032293 9.400172 10.600175 2.714369 3.824819 33 H 10.292697 9.305563 10.476718 3.061671 2.472386 34 H 8.165875 8.206871 8.876351 4.083174 4.010868 35 H 7.832582 7.960354 8.716034 3.890446 4.510408 36 H 8.525055 7.142016 7.938701 6.156942 4.587157 37 H 4.245849 4.208348 4.116963 7.024058 6.309174 38 H 11.276423 10.005983 11.426472 2.442656 2.682533 39 O 6.156530 5.161777 6.460847 5.473000 6.379521 40 H 6.146061 5.211500 6.436697 6.369536 7.286327 41 O 5.084964 6.133764 6.409712 6.976359 7.771756 42 H 5.767536 6.975025 7.225790 6.888983 7.772527 26 27 28 29 30 26 C 0.000000 27 C 1.531754 0.000000 28 H 7.635478 7.228775 0.000000 29 H 4.232805 3.277535 4.270932 0.000000 30 H 5.117681 5.389062 4.296926 4.295044 0.000000 31 H 1.089379 2.185793 8.164210 4.845916 5.861017 32 H 1.092357 2.158075 8.430600 5.035187 5.514700 33 H 2.158711 1.093274 6.689561 2.740226 5.464915 34 H 2.185930 2.892229 5.986513 3.640408 3.715599 35 H 2.233728 3.432034 7.031585 4.821194 3.652248 36 H 6.474547 5.675262 2.472150 2.454786 4.955789 37 H 7.107453 7.123349 2.476266 4.946638 2.486533 38 H 2.188566 1.089348 8.174279 4.052158 6.425331 39 O 6.368582 6.873868 8.109358 7.184394 4.124537 40 H 7.304084 7.824617 8.758616 8.082956 4.866841 41 O 6.772350 7.701408 8.355638 8.066958 4.219706 42 H 6.353502 7.429094 8.685350 8.110178 4.501377 31 32 33 34 35 31 H 0.000000 32 H 1.760232 0.000000 33 H 2.472190 3.055432 0.000000 34 H 2.440504 3.060812 2.772169 0.000000 35 H 2.732136 2.454449 3.842816 1.772744 0.000000 36 H 6.960932 7.345744 4.979828 5.291375 6.621164 37 H 7.726307 7.706417 6.880999 5.366253 5.852755 38 H 2.600559 2.474143 1.761444 3.905070 4.308930 39 O 7.282750 5.998504 7.554016 6.228352 4.950586 40 H 8.203095 6.896644 8.512933 7.148437 5.839045 41 O 7.406863 6.546571 8.219472 6.083008 4.731082 42 H 6.888658 6.094162 7.962471 5.740772 4.279518 36 37 38 39 40 36 H 0.000000 37 H 4.286533 0.000000 38 H 6.450684 8.169370 0.000000 39 O 8.512085 6.168847 7.561474 0.000000 40 H 9.309860 6.725186 8.491677 0.959858 0.000000 41 O 9.154867 6.069235 8.532990 2.693558 2.829681 42 H 9.336641 6.482059 8.232799 3.237627 3.494344 41 42 41 O 0.000000 42 H 0.959710 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3525467 0.1850018 0.1356904 Leave Link 202 at Wed Feb 28 05:15:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.3058200233 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030168108 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.3028032125 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3674 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.40% GePol: Cavity surface area = 407.666 Ang**2 GePol: Cavity volume = 510.265 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155850431 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.2872181694 Hartrees. Leave Link 301 at Wed Feb 28 05:15:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 05:15:23 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:15:23 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000136 0.000147 -0.000049 Rot= 1.000000 0.000007 -0.000002 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46373008457 Leave Link 401 at Wed Feb 28 05:15:32 2018, MaxMem= 3087007744 cpu: 97.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 5.95D-15 for 2591 915. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-13 for 1503 1475. E= -1478.98090446311 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98090446311 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=4.82D-03 OVMax= 5.80D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.75D-05 CP: 1.00D+00 E= -1478.98110332455 Delta-E= -0.000198861440 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98110332455 IErMin= 2 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 1.23D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.104D+01 Coeff: -0.373D-01 0.104D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=9.79D-04 DE=-1.99D-04 OVMax= 1.99D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 1.12D+00 E= -1478.98111313841 Delta-E= -0.000009813863 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98111313841 IErMin= 3 ErrMin= 4.90D-05 ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.513D+00 0.546D+00 Coeff: -0.582D-01 0.513D+00 0.546D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=5.90D-04 DE=-9.81D-06 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 1.14D+00 9.26D-01 E= -1478.98111743752 Delta-E= -0.000004299114 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98111743752 IErMin= 4 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.367D-01 0.246D+00 0.737D+00 Coeff: -0.194D-01 0.367D-01 0.246D+00 0.737D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.57D-04 DE=-4.30D-06 OVMax= 3.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.15D+00 1.04D+00 9.57D-01 E= -1478.98111803874 Delta-E= -0.000000601221 Rises=F Damp=F DIIS: error= 3.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98111803874 IErMin= 5 ErrMin= 3.98D-06 ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.464D-01 0.150D-01 0.238D+00 0.793D+00 Coeff: 0.122D-03-0.464D-01 0.150D-01 0.238D+00 0.793D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=6.53D-05 DE=-6.01D-07 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.15D+00 1.08D+00 1.08D+00 1.01D+00 E= -1478.98111809620 Delta-E= -0.000000057458 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98111809620 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.222D-01-0.173D-01 0.258D-01 0.326D+00 0.686D+00 Coeff: 0.177D-02-0.222D-01-0.173D-01 0.258D-01 0.326D+00 0.686D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.52D-05 DE=-5.75D-08 OVMax= 3.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.15D+00 1.08D+00 1.10D+00 1.08D+00 CP: 9.91D-01 E= -1478.98111810352 Delta-E= -0.000000007313 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98111810352 IErMin= 7 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 6.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.285D-02-0.764D-02-0.159D-01 0.319D-01 0.235D+00 Coeff-Com: 0.759D+00 Coeff: 0.576D-03-0.285D-02-0.764D-02-0.159D-01 0.319D-01 0.235D+00 Coeff: 0.759D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=5.19D-06 DE=-7.31D-09 OVMax= 1.11D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.68D-08 CP: 1.00D+00 1.16D+00 1.09D+00 1.11D+00 1.10D+00 CP: 1.10D+00 1.02D+00 E= -1478.98111810406 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98111810406 IErMin= 8 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-04 0.157D-02-0.142D-02-0.109D-01-0.256D-01 0.252D-01 Coeff-Com: 0.339D+00 0.672D+00 Coeff: 0.369D-04 0.157D-02-0.142D-02-0.109D-01-0.256D-01 0.252D-01 Coeff: 0.339D+00 0.672D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.49D-06 DE=-5.40D-10 OVMax= 3.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.16D+00 1.09D+00 1.11D+00 1.11D+00 CP: 1.11D+00 1.12D+00 9.96D-01 E= -1478.98111810417 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98111810417 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 9.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.113D-02 0.571D-03-0.227D-02-0.161D-01-0.254D-01 Coeff-Com: 0.268D-01 0.283D+00 0.732D+00 Coeff: -0.703D-04 0.113D-02 0.571D-03-0.227D-02-0.161D-01-0.254D-01 Coeff: 0.268D-01 0.283D+00 0.732D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=9.50D-07 DE=-1.13D-10 OVMax= 1.29D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.74D-09 CP: 1.00D+00 1.16D+00 1.09D+00 1.11D+00 1.11D+00 CP: 1.13D+00 1.15D+00 1.09D+00 1.04D+00 E= -1478.98111810429 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1478.98111810429 IErMin=10 ErrMin= 2.77D-08 ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-04 0.303D-03 0.347D-03 0.828D-04-0.404D-02-0.116D-01 Coeff-Com: -0.190D-01 0.520D-01 0.283D+00 0.699D+00 Coeff: -0.304D-04 0.303D-03 0.347D-03 0.828D-04-0.404D-02-0.116D-01 Coeff: -0.190D-01 0.520D-01 0.283D+00 0.699D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=2.47D-07 DE=-1.21D-10 OVMax= 3.40D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98111810 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473731043964D+03 PE=-7.414895856477D+03 EE= 2.494896476240D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.78 (included in total energy above) Leave Link 502 at Wed Feb 28 05:33:50 2018, MaxMem= 3087007744 cpu: 13115.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:33:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54770870D+02 Leave Link 801 at Wed Feb 28 05:33:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:33:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:33:51 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:33:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:33:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 370 Leave Link 701 at Wed Feb 28 05:34:14 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:34:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:38:30 2018, MaxMem= 3087007744 cpu: 3069.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.39608491D+00-1.18466165D+00 4.45106095D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000540176 0.000831787 -0.000060430 2 6 -0.000236613 0.000230607 -0.000057248 3 6 -0.000154024 0.000112728 -0.000167463 4 6 -0.000217651 0.000076834 -0.000042297 5 6 -0.000048664 -0.000004294 -0.000175433 6 6 -0.000075912 0.000026125 -0.000025672 7 6 -0.000012554 0.000013410 -0.000098491 8 8 0.000148015 -0.000869423 0.000632641 9 14 0.000311059 -0.000580564 0.000132899 10 1 0.000097029 0.000232978 -0.000027018 11 6 -0.000550282 0.000603339 -0.000439601 12 6 0.000444264 -0.000409366 0.000309482 13 6 0.000000848 0.000002461 -0.000017008 14 6 -0.000002255 0.000026555 0.000017077 15 6 -0.000020310 0.000018799 -0.000012230 16 6 0.000004328 0.000027471 0.000025054 17 6 -0.000002217 0.000023906 0.000001781 18 6 0.000010107 0.000028747 0.000021994 19 1 -0.000000397 0.000000899 0.000000300 20 1 -0.000003948 0.000001314 0.000003082 21 1 -0.000000551 -0.000001846 -0.000001110 22 1 -0.000002169 -0.000002572 0.000002381 23 1 -0.000000797 -0.000003509 0.000002563 24 1 0.000012928 -0.000027603 0.000038870 25 1 0.000066015 -0.000030220 0.000007355 26 6 -0.000196785 0.000040151 -0.000025841 27 6 0.000063613 -0.000277623 0.000040505 28 1 0.000000757 -0.000007416 -0.000008055 29 1 -0.000017336 0.000010698 -0.000019862 30 1 -0.000010553 0.000000227 0.000008600 31 1 -0.000048227 -0.000003130 0.000019550 32 1 0.000018774 -0.000001173 -0.000015708 33 1 0.000002192 -0.000041684 -0.000008053 34 1 -0.000083181 0.000076273 -0.000016748 35 1 -0.000038264 0.000066776 -0.000050611 36 1 -0.000002008 -0.000010456 -0.000017602 37 1 -0.000005152 -0.000005897 0.000005398 38 1 0.000004930 -0.000040451 -0.000007676 39 8 0.000121161 -0.000237648 0.000090675 40 1 -0.000002745 -0.000039114 -0.000005098 41 8 -0.000094579 0.000158726 -0.000108107 42 1 -0.000019023 -0.000016825 0.000047158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869423 RMS 0.000190679 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:38:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 300 Point Number: 2 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.010294 -0.461538 -1.032633 2 6 1.911552 -0.498094 0.757785 3 6 3.063965 -0.578475 1.539325 4 6 0.650592 -0.486246 1.353933 5 6 2.953704 -0.637507 2.919653 6 6 0.554140 -0.541965 2.737036 7 6 1.699591 -0.615646 3.517185 8 8 -0.715696 -0.409874 -1.463897 9 14 -2.019264 0.463307 -1.471980 10 1 0.987013 0.345958 -1.544977 11 6 1.931607 -2.121656 -1.767118 12 6 3.681782 -0.039972 -1.627151 13 6 -2.601867 0.988161 0.245490 14 6 -3.529268 0.237261 0.973288 15 6 -2.052719 2.111839 0.871679 16 6 -3.893151 0.588657 2.267963 17 6 -2.407763 2.471857 2.165752 18 6 -3.331357 1.708302 2.867965 19 1 -3.982436 -0.631933 0.509504 20 1 -1.336046 2.721029 0.329922 21 1 -4.619840 -0.006328 2.808425 22 1 -1.969018 3.349407 2.625744 23 1 -3.616157 1.988015 3.874974 24 1 3.548249 0.633586 -2.476179 25 1 4.278737 0.484015 -0.883565 26 6 3.122116 -2.167156 -2.735727 27 6 4.268138 -1.382306 -2.090037 28 1 1.617516 -0.655839 4.595891 29 1 4.046417 -0.593504 1.083426 30 1 -0.230658 -0.438580 0.722827 31 1 3.406579 -3.195820 -2.954081 32 1 2.842995 -1.694652 -3.680224 33 1 4.649642 -1.936003 -1.227992 34 1 2.045118 -2.846499 -0.958972 35 1 0.950409 -2.251039 -2.219789 36 1 3.846690 -0.696834 3.527890 37 1 -0.423761 -0.522558 3.200427 38 1 5.099127 -1.229340 -2.777597 39 8 -1.779070 1.877951 -2.318210 40 1 -2.571452 2.399959 -2.463003 41 8 -3.356182 -0.295526 -2.108525 42 1 -3.130817 -1.043331 -2.666236 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11140 NET REACTION COORDINATE UP TO THIS POINT = 0.22294 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. Point Number 3 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:38:31 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.011432 -0.458787 -1.032913 2 6 0 1.909859 -0.496401 0.757191 3 6 0 3.062758 -0.577555 1.538072 4 6 0 0.649074 -0.485566 1.353669 5 6 0 2.953229 -0.637537 2.918392 6 6 0 0.553543 -0.541798 2.736832 7 6 0 1.699392 -0.615648 3.516437 8 8 0 -0.715705 -0.414201 -1.460247 9 14 0 -2.017888 0.461091 -1.471354 10 1 0 1.006563 0.365631 -1.548238 11 6 0 1.927482 -2.116830 -1.770465 12 6 0 3.685024 -0.042397 -1.624944 13 6 0 -2.601748 0.988066 0.245480 14 6 0 -3.529255 0.237413 0.973424 15 6 0 -2.052845 2.111919 0.871611 16 6 0 -3.893150 0.588849 2.268092 17 6 0 -2.407822 2.472013 2.165722 18 6 0 -3.331304 1.708471 2.868101 19 1 0 -3.982414 -0.631860 0.509749 20 1 0 -1.336225 2.721137 0.329813 21 1 0 -4.619840 -0.006158 2.808546 22 1 0 -1.969069 3.349588 2.625669 23 1 0 -3.616008 1.988127 3.875157 24 1 0 3.552343 0.631945 -2.473541 25 1 0 4.283600 0.480256 -0.881762 26 6 0 3.120434 -2.166767 -2.736112 27 6 0 4.268337 -1.385121 -2.089510 28 1 0 1.617747 -0.656326 4.595160 29 1 0 4.045009 -0.592413 1.081818 30 1 0 -0.232216 -0.438357 0.722580 31 1 0 3.401888 -3.196615 -2.952769 32 1 0 2.844667 -1.694491 -3.681694 33 1 0 4.649272 -1.940622 -1.228390 34 1 0 2.036606 -2.841469 -0.961423 35 1 0 0.946583 -2.242833 -2.224642 36 1 0 3.846511 -0.697498 3.526122 37 1 0 -0.424119 -0.522872 3.200754 38 1 0 5.099230 -1.233140 -2.777403 39 8 0 -1.777915 1.876182 -2.317636 40 1 0 -2.571376 2.396191 -2.463854 41 8 0 -3.356409 -0.294714 -2.109062 42 1 0 -3.132296 -1.045958 -2.662667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793378 0.000000 3 C 2.780172 1.394825 0.000000 4 C 2.748183 1.394805 2.422465 0.000000 5 C 4.065925 2.404024 1.385957 2.789369 0.000000 6 C 4.042686 2.400131 2.781090 1.387598 2.408448 7 C 4.562736 2.769829 2.402945 2.407831 1.389332 8 O 2.760775 3.437641 4.826322 3.128233 5.716943 9 Si 4.156180 4.616319 5.995698 3.998700 6.722266 10 H 1.398208 2.621840 3.826597 3.045225 4.974599 11 C 1.816628 3.002523 3.821601 3.749075 5.022534 12 C 1.823401 3.005312 3.267763 4.276158 4.640217 13 C 5.000910 4.777037 6.017357 3.737314 6.375328 14 C 5.933743 5.492650 6.666156 4.257431 6.824298 15 C 5.172436 4.745466 5.817803 3.778845 6.067091 16 C 6.845310 6.093890 7.090704 4.756294 6.985686 17 C 6.192791 5.425662 6.294526 4.330279 6.243130 18 C 6.961304 6.065245 6.919460 4.790691 6.708326 19 H 6.191603 5.899021 7.120031 4.710020 7.341984 20 H 4.814119 4.590453 5.629592 3.908022 6.031653 21 H 7.676943 6.861877 7.807875 5.487072 7.600137 22 H 6.613119 5.773121 6.474921 4.814672 6.341283 23 H 7.857774 6.813940 7.526659 5.537867 7.138933 24 H 2.374765 3.795860 4.218486 4.932073 5.571666 25 H 2.463208 3.045435 2.909470 4.374899 4.178578 26 C 2.654801 4.056942 4.560435 5.065606 5.860027 27 C 2.658591 3.802098 3.907036 5.075800 5.231393 28 H 5.645282 3.852390 3.382314 3.387439 2.143692 29 H 2.936900 2.161821 1.083146 3.408474 2.137060 30 H 2.848883 2.143140 3.397243 1.084977 3.874057 31 H 3.621452 4.825050 5.209812 5.785601 6.420335 32 H 3.039290 4.691800 5.342384 5.624678 6.685063 33 H 3.031872 3.678681 3.468183 4.978534 4.665876 34 H 2.383887 2.910162 3.525021 3.582621 4.555270 35 H 2.395191 3.587374 4.627025 3.997600 5.749296 36 H 4.920295 3.384973 2.140327 3.871443 1.082074 37 H 4.884665 3.379223 3.863394 2.136552 3.391070 38 H 3.630063 4.817492 4.816672 6.117884 6.115729 39 O 4.632682 5.355687 6.657283 4.994658 7.491227 40 H 5.585752 6.230866 7.523433 5.766221 8.288144 41 O 5.477111 5.999138 7.388321 5.298191 8.074921 42 H 5.427597 6.117252 7.499620 5.544705 8.267324 6 7 8 9 10 6 C 0.000000 7 C 1.387878 0.000000 8 O 4.386655 5.535400 0.000000 9 Si 5.032582 6.313129 1.569057 0.000000 10 H 4.403462 5.205175 1.892641 3.026934 0.000000 11 C 4.968316 5.500627 3.159370 4.722403 2.657082 12 C 5.392649 5.541222 4.419478 5.727155 2.710447 13 C 4.301532 5.636564 2.903965 1.888416 4.077347 14 C 4.515088 5.876510 3.776694 2.882916 5.191230 15 C 4.161072 5.339850 3.688738 2.866346 4.273777 16 C 4.612067 5.855399 5.000277 4.185258 6.214611 17 C 4.263673 5.312936 4.933674 4.174228 5.467026 18 C 4.491435 5.579406 5.484678 4.702329 6.334380 19 H 5.054000 6.428324 3.820948 2.996443 5.488186 20 H 4.473445 5.523013 3.663291 2.969289 3.816299 21 H 5.201533 6.387901 5.799255 5.030509 7.125743 22 H 4.638838 5.474867 5.694887 5.013123 5.931264 23 H 5.008139 5.929738 6.530656 5.785413 7.308479 24 H 6.125232 6.392945 4.509703 5.662247 2.721783 25 H 5.296427 5.217594 5.111531 6.329039 3.346086 26 C 6.259598 6.596946 4.406278 5.908266 3.506071 27 C 6.148533 6.214354 5.116574 6.580823 3.741293 28 H 2.144534 1.082573 6.493964 7.160241 6.257737 29 H 3.864190 3.380803 5.399839 6.662378 4.131246 30 H 2.164562 3.401202 2.235862 2.968329 2.708797 31 H 6.894395 7.170112 5.188837 6.704280 4.516623 32 H 6.911977 7.368082 4.387507 5.759911 3.489178 33 H 5.869812 5.742014 5.582715 7.090718 4.323243 34 H 4.600549 5.011908 3.703467 5.254127 3.419185 35 H 5.259679 6.014519 2.586773 4.082491 2.695404 36 H 3.389817 2.148701 6.764462 7.791552 5.911402 37 H 1.082315 2.148851 4.671376 5.033575 5.038771 38 H 7.179694 7.180014 6.018225 7.431658 4.562546 39 O 6.068770 7.234451 2.666319 1.666212 3.259917 40 H 6.741219 7.941946 3.514121 2.244108 4.214639 41 O 6.231490 7.570360 2.721866 1.664197 4.448158 42 H 6.556995 7.855679 2.772155 2.220884 4.512726 11 12 13 14 15 11 C 0.000000 12 C 2.722756 0.000000 13 C 5.849644 6.639566 0.000000 14 C 6.545790 7.673046 1.397731 0.000000 15 C 6.380116 6.617931 1.398706 2.388289 0.000000 16 C 7.583561 8.543004 2.432704 1.389997 2.767060 17 C 7.439483 7.603564 2.434550 2.769951 1.389388 18 C 7.987745 8.513628 2.815915 2.406865 2.404829 19 H 6.506257 7.980851 2.144816 1.084427 3.373796 20 H 6.202328 6.055669 2.147602 3.375278 1.085466 21 H 8.263759 9.414240 3.410350 2.148575 3.850640 22 H 8.024390 7.844874 3.412092 3.853535 2.148387 23 H 8.913697 9.363717 3.899153 3.390070 3.388228 24 H 3.269595 1.091998 6.737413 7.885827 6.693168 25 H 3.617449 1.088015 6.995467 8.033766 6.774007 26 C 1.535611 2.463007 7.182355 7.984930 7.621393 27 C 2.473214 1.535898 7.634282 8.533266 7.807359 28 H 6.538363 6.583330 6.279162 6.356679 5.916184 29 H 3.865655 2.785438 6.883077 7.620357 6.673936 30 H 3.700925 4.583931 2.806597 3.374916 3.137006 31 H 2.176615 3.434002 7.986488 8.674577 8.518247 32 H 2.161572 2.768724 7.230646 8.125839 7.694606 33 H 2.780834 2.165706 7.957814 8.745292 8.108728 34 H 1.091586 3.315471 6.134841 6.648455 6.679796 35 H 1.088263 3.563792 5.397301 6.034266 6.127578 36 H 5.809562 5.195066 7.428579 7.860805 7.052777 37 H 5.725709 6.356357 3.969716 3.896267 3.875535 38 H 3.443082 2.178533 8.566016 9.522709 8.698097 39 O 5.474806 5.831335 2.834963 4.072326 3.209744 40 H 6.409982 6.767055 3.053560 4.170460 3.387479 41 O 5.599488 7.062565 2.785481 3.132851 4.046674 42 H 5.248252 6.968490 3.588322 3.876310 4.860918 16 17 18 19 20 16 C 0.000000 17 C 2.400622 0.000000 18 C 1.388969 1.388940 0.000000 19 H 2.142398 3.854298 3.385694 0.000000 20 H 3.852459 2.140314 3.383599 4.275193 0.000000 21 H 1.083607 3.383427 2.145652 2.466229 4.936029 22 H 3.384026 1.083602 2.146561 4.937875 2.463006 23 H 2.148823 2.148494 1.083247 4.280719 4.278338 24 H 8.827248 7.773814 8.779331 8.201816 6.010126 25 H 8.763139 7.617702 8.576523 8.455772 6.170242 26 C 9.045764 8.723983 9.383475 7.958769 7.290631 27 C 9.460186 8.806564 9.586593 8.683227 7.357009 28 H 6.110294 5.647466 5.750487 6.932026 6.190831 29 H 8.112768 7.225274 7.930629 8.047878 6.364181 30 H 4.104412 3.909753 4.337797 3.761213 3.369792 31 H 9.736771 9.596094 10.162592 8.549556 8.261043 32 H 9.274253 8.896104 9.624063 8.081238 7.284903 33 H 9.570611 8.988544 9.684355 8.901684 7.745073 34 H 7.573563 7.600333 8.011346 6.578397 6.632183 35 H 7.185130 7.263408 7.736224 5.862348 6.031371 36 H 7.946049 7.142351 7.598863 8.390166 6.983137 37 H 3.760313 3.738410 3.679847 4.462605 4.426944 38 H 10.470891 9.722060 10.564028 9.676939 8.167384 39 O 5.211559 4.566431 5.415997 4.375408 2.813898 40 H 5.234967 4.633084 5.429567 4.472408 3.071769 41 O 4.497583 5.179611 5.365216 2.713617 4.373170 42 H 5.250131 6.017834 6.181900 3.310347 5.135349 21 22 23 24 25 21 H 0.000000 22 H 4.280311 0.000000 23 H 2.474370 2.475319 0.000000 24 H 9.751523 7.992091 9.671114 0.000000 25 H 9.650192 7.722112 9.343754 1.758268 0.000000 26 C 9.763366 9.223986 10.312694 2.843990 3.434865 27 C 10.241688 9.140876 10.446001 2.174553 2.222278 28 H 6.520904 5.726385 5.907937 7.441024 6.196391 29 H 8.854654 7.354726 8.552959 3.792407 2.250154 30 H 4.877427 4.581150 5.222701 5.067901 4.879585 31 H 10.378820 10.139967 11.079394 3.861368 4.311132 32 H 10.034568 9.402001 10.602263 2.715279 3.826182 33 H 10.293466 9.308197 10.478363 3.061332 2.472754 34 H 8.158427 8.200113 8.869585 4.080265 4.011132 35 H 7.830757 7.956238 8.713540 3.887967 4.511565 36 H 8.524786 7.142178 7.938740 6.152228 4.583404 37 H 4.245574 4.208746 4.116805 7.024491 6.311562 38 H 11.276907 10.007768 11.427531 2.442075 2.682243 39 O 6.156093 5.161757 6.460789 5.475772 6.383753 40 H 6.145380 5.212963 6.437455 6.372801 7.291400 41 O 5.085508 6.133786 6.410119 6.980143 7.776669 42 H 5.764386 6.974269 7.223765 6.894601 7.777947 26 27 28 29 30 26 C 0.000000 27 C 1.531909 0.000000 28 H 7.634595 7.227833 0.000000 29 H 4.232023 3.276520 4.270744 0.000000 30 H 5.117638 5.390657 4.297295 4.295049 0.000000 31 H 1.089377 2.185740 8.161339 4.844932 5.858574 32 H 1.092345 2.158146 8.431454 5.034525 5.517491 33 H 2.159100 1.093261 6.689790 2.742237 5.467359 34 H 2.186190 2.893813 5.985475 3.642358 3.709227 35 H 2.234506 3.433363 7.034000 4.822532 3.651276 36 H 6.473138 5.673278 2.472232 2.454601 4.956109 37 H 7.107223 7.123868 2.476165 4.946497 2.487029 38 H 2.188378 1.089348 8.173623 4.051604 6.426965 39 O 6.365091 6.873521 8.107457 7.180299 4.121794 40 H 7.300097 7.824329 8.757641 8.079610 4.864123 41 O 6.771062 7.702345 8.355811 8.065441 4.218935 42 H 6.352814 7.430539 8.682786 8.108057 4.498838 31 32 33 34 35 31 H 0.000000 32 H 1.760171 0.000000 33 H 2.471228 3.055467 0.000000 34 H 2.440406 3.060783 2.776477 0.000000 35 H 2.732837 2.454873 3.846266 1.772636 0.000000 36 H 6.958398 7.345086 4.979474 5.292488 6.623363 37 H 7.723540 7.708809 6.882342 5.362348 5.854230 38 H 2.601337 2.472577 1.761373 3.906939 4.309235 39 O 7.277844 5.998218 7.554017 6.216599 4.939414 40 H 8.197463 6.895675 8.513053 7.136097 5.826989 41 O 7.403206 6.548732 8.220434 6.073520 4.724856 42 H 6.885132 6.097795 7.963063 5.730239 4.273362 36 37 38 39 40 36 H 0.000000 37 H 4.286566 0.000000 38 H 6.449081 8.170081 0.000000 39 O 8.509260 6.167726 7.561374 0.000000 40 H 9.308061 6.724539 8.491675 0.959880 0.000000 41 O 9.154212 6.069969 8.533765 2.692199 2.825443 42 H 9.334146 6.479780 8.234453 3.239181 3.493215 41 42 41 O 0.000000 42 H 0.959725 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3527098 0.1850379 0.1357246 Leave Link 202 at Wed Feb 28 05:38:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.4381834554 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030166831 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.4351667723 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3673 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 407.549 Ang**2 GePol: Cavity volume = 510.214 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155795677 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.4195872046 Hartrees. Leave Link 301 at Wed Feb 28 05:38:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43583 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 05:38:34 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 05:38:35 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000040 0.000056 -0.000039 Rot= 1.000000 0.000008 -0.000005 0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46408637458 Leave Link 401 at Wed Feb 28 05:38:43 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 5.52D-15 for 2774 2165. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 7.66D-14 for 1558 1476. E= -1478.98109629028 DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98109629028 IErMin= 1 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-05 BMatP= 5.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=3.53D-03 OVMax= 3.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.95D-05 CP: 1.00D+00 E= -1478.98118215748 Delta-E= -0.000085867205 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98118215748 IErMin= 2 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 5.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.106D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.02D-06 MaxDP=5.99D-04 DE=-8.59D-05 OVMax= 1.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.54D-06 CP: 1.00D+00 1.12D+00 E= -1478.98118629662 Delta-E= -0.000004139144 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98118629662 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.484D+00 0.574D+00 Coeff: -0.581D-01 0.484D+00 0.574D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=2.92D-04 DE=-4.14D-06 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 1.14D+00 9.21D-01 E= -1478.98118757729 Delta-E= -0.000001280666 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98118757729 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.375D-01 0.272D+00 0.707D+00 Coeff: -0.166D-01 0.375D-01 0.272D+00 0.707D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.05D-04 DE=-1.28D-06 OVMax= 1.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 1.00D+00 1.15D+00 1.02D+00 9.10D-01 E= -1478.98118778614 Delta-E= -0.000000208854 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98118778614 IErMin= 5 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.440D-01 0.403D-01 0.283D+00 0.721D+00 Coeff: 0.251D-03-0.440D-01 0.403D-01 0.283D+00 0.721D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=3.64D-05 DE=-2.09D-07 OVMax= 5.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.03D+00 9.32D-01 E= -1478.98118780879 Delta-E= -0.000000022646 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98118780879 IErMin= 6 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.222D-01-0.101D-01 0.451D-01 0.300D+00 0.686D+00 Coeff: 0.167D-02-0.222D-01-0.101D-01 0.451D-01 0.300D+00 0.686D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=9.33D-06 DE=-2.26D-08 OVMax= 2.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.98D-08 CP: 1.00D+00 1.15D+00 1.06D+00 1.04D+00 1.00D+00 CP: 9.71D-01 E= -1478.98118781137 Delta-E= -0.000000002586 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98118781137 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.301D-02-0.726D-02-0.133D-01 0.252D-01 0.223D+00 Coeff-Com: 0.775D+00 Coeff: 0.526D-03-0.301D-02-0.726D-02-0.133D-01 0.252D-01 0.223D+00 Coeff: 0.775D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=3.29D-06 DE=-2.59D-09 OVMax= 6.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.15D+00 1.06D+00 1.05D+00 1.02D+00 CP: 1.09D+00 1.06D+00 E= -1478.98118781153 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98118781153 IErMin= 8 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04 0.154D-02-0.217D-02-0.124D-01-0.272D-01 0.192D-01 Coeff-Com: 0.362D+00 0.659D+00 Coeff: 0.246D-04 0.154D-02-0.217D-02-0.124D-01-0.272D-01 0.192D-01 Coeff: 0.362D+00 0.659D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.04D-06 DE=-1.52D-10 OVMax= 2.26D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.60D-09 CP: 1.00D+00 1.15D+00 1.07D+00 1.05D+00 1.03D+00 CP: 1.10D+00 1.16D+00 9.82D-01 E= -1478.98118781163 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98118781163 IErMin= 9 ErrMin= 7.97D-08 ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 3.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.105D-02 0.105D-03-0.323D-02-0.147D-01-0.222D-01 Coeff-Com: 0.421D-01 0.268D+00 0.729D+00 Coeff: -0.575D-04 0.105D-02 0.105D-03-0.323D-02-0.147D-01-0.222D-01 Coeff: 0.421D-01 0.268D+00 0.729D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=4.60D-07 DE=-1.03D-10 OVMax= 6.99D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98118781 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0036 KE= 1.473725500614D+03 PE=-7.415151754981D+03 EE= 2.495025479351D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.78 (included in total energy above) Leave Link 502 at Wed Feb 28 05:55:16 2018, MaxMem= 3087007744 cpu: 11854.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 05:55:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55394172D+02 Leave Link 801 at Wed Feb 28 05:55:16 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 05:55:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 05:55:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 05:55:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 05:55:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43583 LenP2D= 93680. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 05:55:40 2018, MaxMem= 3087007744 cpu: 267.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 05:55:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 05:59:56 2018, MaxMem= 3087007744 cpu: 3070.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.42383748D+00-1.19134703D+00 4.44604191D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000308268 0.001084215 -0.000174873 2 6 -0.000218374 0.000238540 -0.000090374 3 6 -0.000169520 0.000133050 -0.000166988 4 6 -0.000198507 0.000102489 -0.000041470 5 6 -0.000073444 -0.000003392 -0.000173045 6 6 -0.000086001 0.000019933 -0.000034538 7 6 -0.000035671 -0.000009261 -0.000101943 8 8 0.000045436 -0.000759818 0.000665348 9 14 0.000438236 -0.000697123 0.000245633 10 1 0.000181092 0.000161211 -0.000012797 11 6 -0.000572778 0.000686497 -0.000478694 12 6 0.000450263 -0.000343681 0.000312358 13 6 0.000030964 -0.000029876 0.000007348 14 6 0.000004505 0.000012615 0.000021814 15 6 -0.000010195 0.000005184 -0.000010016 16 6 -0.000002577 0.000026806 0.000017066 17 6 -0.000009369 0.000022442 -0.000008833 18 6 0.000006824 0.000024108 0.000013714 19 1 0.000000558 -0.000000123 0.000003934 20 1 -0.000001169 0.000000069 -0.000001163 21 1 -0.000000252 0.000002756 0.000001204 22 1 -0.000001102 0.000002443 -0.000002398 23 1 0.000001701 0.000002099 0.000001182 24 1 0.000054673 -0.000013589 0.000028670 25 1 0.000052073 -0.000048255 0.000023311 26 6 -0.000259401 0.000061220 -0.000067846 27 6 -0.000003084 -0.000410391 0.000105117 28 1 0.000001667 -0.000005736 -0.000008153 29 1 -0.000015820 0.000012487 -0.000015960 30 1 -0.000014104 0.000004187 0.000001486 31 1 -0.000058554 0.000002432 0.000010805 32 1 0.000020143 -0.000000673 -0.000009449 33 1 -0.000014940 -0.000052402 -0.000001684 34 1 -0.000100884 0.000059839 -0.000042192 35 1 -0.000036819 0.000099509 -0.000055867 36 1 -0.000002996 -0.000006478 -0.000018953 37 1 -0.000004172 -0.000003151 0.000002870 38 1 0.000002312 -0.000049041 0.000007214 39 8 0.000272986 -0.000370459 0.000110893 40 1 0.000015332 -0.000049016 -0.000011523 41 8 0.000028904 0.000088675 -0.000109085 42 1 -0.000026203 -0.000000339 0.000057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084215 RMS 0.000207490 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 05:59:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 300 Point Number: 3 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.011432 -0.458787 -1.032913 2 6 1.909859 -0.496401 0.757191 3 6 3.062758 -0.577555 1.538072 4 6 0.649074 -0.485566 1.353669 5 6 2.953229 -0.637537 2.918392 6 6 0.553543 -0.541798 2.736832 7 6 1.699392 -0.615648 3.516437 8 8 -0.715705 -0.414201 -1.460247 9 14 -2.017888 0.461091 -1.471354 10 1 1.006563 0.365631 -1.548238 11 6 1.927482 -2.116830 -1.770465 12 6 3.685024 -0.042397 -1.624944 13 6 -2.601748 0.988066 0.245480 14 6 -3.529255 0.237413 0.973424 15 6 -2.052845 2.111919 0.871611 16 6 -3.893150 0.588849 2.268092 17 6 -2.407822 2.472013 2.165722 18 6 -3.331304 1.708471 2.868101 19 1 -3.982414 -0.631860 0.509749 20 1 -1.336225 2.721137 0.329813 21 1 -4.619840 -0.006158 2.808546 22 1 -1.969069 3.349588 2.625669 23 1 -3.616008 1.988127 3.875157 24 1 3.552343 0.631945 -2.473541 25 1 4.283600 0.480256 -0.881762 26 6 3.120434 -2.166767 -2.736112 27 6 4.268337 -1.385121 -2.089510 28 1 1.617747 -0.656326 4.595160 29 1 4.045009 -0.592413 1.081818 30 1 -0.232216 -0.438357 0.722580 31 1 3.401888 -3.196615 -2.952769 32 1 2.844667 -1.694491 -3.681694 33 1 4.649272 -1.940622 -1.228390 34 1 2.036606 -2.841469 -0.961423 35 1 0.946583 -2.242833 -2.224642 36 1 3.846511 -0.697498 3.526122 37 1 -0.424119 -0.522872 3.200754 38 1 5.099230 -1.233140 -2.777403 39 8 -1.777915 1.876182 -2.317636 40 1 -2.571376 2.396191 -2.463854 41 8 -3.356409 -0.294714 -2.109062 42 1 -3.132296 -1.045958 -2.662667 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11124 NET REACTION COORDINATE UP TO THIS POINT = 0.33417 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. Point Number 4 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 05:59:56 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012195 -0.455696 -1.033447 2 6 0 1.908297 -0.494651 0.756474 3 6 0 3.061558 -0.576558 1.536864 4 6 0 0.647700 -0.484766 1.353345 5 6 0 2.952644 -0.637551 2.917173 6 6 0 0.552915 -0.541660 2.736547 7 6 0 1.699074 -0.615756 3.515701 8 8 0 -0.715514 -0.418188 -1.456590 9 14 0 -2.016427 0.458833 -1.470487 10 1 0 1.022754 0.382502 -1.551144 11 6 0 1.923162 -2.111775 -1.774025 12 6 0 3.688185 -0.044683 -1.622745 13 6 0 -2.601492 0.987786 0.245604 14 6 0 -3.529196 0.237448 0.973625 15 6 0 -2.052879 2.111896 0.871546 16 6 0 -3.893181 0.589049 2.268219 17 6 0 -2.407892 2.472182 2.165619 18 6 0 -3.331273 1.708673 2.868172 19 1 0 -3.982331 -0.631928 0.510100 20 1 0 -1.336290 2.721078 0.329658 21 1 0 -4.619920 -0.005883 2.808700 22 1 0 -1.969192 3.349863 2.625431 23 1 0 -3.615906 1.988391 3.875232 24 1 0 3.557658 0.630721 -2.470890 25 1 0 4.288052 0.475985 -0.879261 26 6 0 3.118441 -2.166202 -2.736690 27 6 0 4.268126 -1.388275 -2.088561 28 1 0 1.617832 -0.656919 4.594438 29 1 0 4.043686 -0.591232 1.080425 30 1 0 -0.233646 -0.437898 0.722324 31 1 0 3.396695 -3.197188 -2.952031 32 1 0 2.846289 -1.693742 -3.683200 33 1 0 4.647573 -1.945692 -1.228040 34 1 0 2.027434 -2.836829 -0.964628 35 1 0 0.942597 -2.233747 -2.229951 36 1 0 3.846209 -0.698058 3.524428 37 1 0 -0.424557 -0.523161 3.200887 38 1 0 5.099501 -1.237644 -2.776169 39 8 0 -1.776060 1.873981 -2.317027 40 1 0 -2.570259 2.392314 -2.465239 41 8 0 -3.356148 -0.294245 -2.109494 42 1 0 -3.133382 -1.048430 -2.659582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793357 0.000000 3 C 2.778897 1.394893 0.000000 4 C 2.749449 1.394797 2.422564 0.000000 5 C 4.065085 2.404101 1.385942 2.789565 0.000000 6 C 4.043482 2.399992 2.780961 1.387613 2.408427 7 C 4.562719 2.769796 2.402851 2.407972 1.389298 8 O 2.760590 3.433349 4.822045 3.123863 5.712558 9 Si 4.154174 4.612152 5.991838 3.995244 6.719024 10 H 1.396274 2.622725 3.822605 3.054321 4.973012 11 C 1.816310 3.003121 3.822933 3.748920 5.023993 12 C 1.823498 3.005188 3.264764 4.277305 4.637173 13 C 5.000572 4.774600 6.015368 3.735337 6.373965 14 C 5.934290 5.490852 6.664673 4.255847 6.823287 15 C 5.171687 4.743231 5.816175 3.777288 6.066243 16 C 6.845872 6.092367 7.089564 4.754963 6.985056 17 C 6.192226 5.423770 6.293252 4.328969 6.242645 18 C 6.961306 6.063580 6.918305 4.789374 6.707815 19 H 6.192571 5.897376 7.118544 4.708493 7.340839 20 H 4.812722 4.588074 5.627860 3.906608 6.030803 21 H 7.677850 6.860623 7.806942 5.485910 7.599638 22 H 6.612194 5.771326 6.473809 4.813595 6.341061 23 H 7.857749 6.812413 7.525652 5.536673 7.138578 24 H 2.373815 3.795093 4.214942 4.933248 5.568284 25 H 2.464007 3.046473 2.906854 4.377184 4.175667 26 C 2.655305 4.057182 4.559985 5.065587 5.859217 27 C 2.659360 3.802839 3.906200 5.076468 5.229862 28 H 5.645273 3.852359 3.382242 3.387548 2.143669 29 H 2.934924 2.161980 1.083110 3.408598 2.136858 30 H 2.850764 2.142967 3.397215 1.084967 3.874231 31 H 3.621268 4.824111 5.208665 5.783638 6.418448 32 H 3.041325 4.693437 5.342612 5.626917 6.685191 33 H 3.033673 3.680686 3.469102 4.979643 4.665492 34 H 2.382176 2.908983 3.526428 3.578948 4.556448 35 H 2.395230 3.588282 4.628732 3.998238 5.751610 36 H 4.919001 3.385033 2.140293 3.871635 1.082071 37 H 4.885888 3.379079 3.863266 2.136497 3.391028 38 H 3.630424 4.818235 4.815859 6.118680 6.114185 39 O 4.628806 5.350823 6.652831 4.990984 7.487676 40 H 5.582121 6.226674 7.519866 5.763196 8.285705 41 O 5.477504 5.997359 7.386648 5.297013 8.073791 42 H 5.428868 6.115115 7.497339 5.542371 8.264909 6 7 8 9 10 6 C 0.000000 7 C 1.387894 0.000000 8 O 4.382529 5.531089 0.000000 9 Si 5.030074 6.310448 1.568991 0.000000 10 H 4.411249 5.208344 1.916148 3.041209 0.000000 11 C 4.968712 5.501771 3.151447 4.713865 2.661171 12 C 5.392618 5.539523 4.422633 5.728814 2.700396 13 C 4.300498 5.635578 2.903642 1.888666 4.090211 14 C 4.514259 5.875790 3.775262 2.882909 5.207278 15 C 4.160498 5.339362 3.689185 2.866891 4.280157 16 C 4.611464 5.855005 4.998630 4.185342 6.228693 17 C 4.263283 5.312744 4.933436 4.174697 5.472698 18 C 4.490907 5.579127 5.483549 4.702647 6.344024 19 H 5.053085 6.427461 3.819116 2.996209 5.507147 20 H 4.472993 5.522568 3.664838 2.969993 3.817255 21 H 5.201008 6.387604 5.797162 5.030466 7.141349 22 H 4.638676 5.474932 5.694981 5.013664 5.933022 23 H 5.007677 5.929574 6.529336 5.785724 7.317213 24 H 6.125386 6.391190 4.515420 5.665754 2.708004 25 H 5.297256 5.216359 5.115519 6.332164 3.335018 26 C 6.259184 6.596277 4.403796 5.904316 3.506182 27 C 6.148270 6.213257 5.116359 6.579470 3.735895 28 H 2.144549 1.082575 6.489718 7.157937 6.261206 29 H 3.864024 3.380588 5.395959 6.658435 4.123026 30 H 2.164841 3.401469 2.231648 2.964938 2.724015 31 H 6.891940 7.167793 5.183575 6.698011 4.517993 32 H 6.913755 7.369011 4.389906 5.759833 3.490234 33 H 5.869880 5.741555 5.581058 7.088682 4.320209 34 H 4.597902 5.011420 3.689935 5.241192 3.423080 35 H 5.261284 6.016865 2.577533 4.072174 2.704064 36 H 3.389838 2.148729 6.760044 7.788329 5.907702 37 H 1.082315 2.148835 4.667737 5.031908 5.049429 38 H 7.179545 7.178946 6.018903 7.430966 4.554715 39 O 6.066140 7.231601 2.668173 1.666448 3.262582 40 H 6.739510 7.940235 3.515163 2.243793 4.217185 41 O 6.231059 7.569772 2.722974 1.664424 4.465929 42 H 6.554678 7.853276 2.773170 2.221121 4.533173 11 12 13 14 15 11 C 0.000000 12 C 2.722327 0.000000 13 C 5.844542 6.642044 0.000000 14 C 6.541913 7.675371 1.397733 0.000000 15 C 6.375527 6.620584 1.398715 2.388198 0.000000 16 C 7.580504 8.545077 2.432782 1.389994 2.767033 17 C 7.435825 7.605818 2.434620 2.769876 1.389412 18 C 7.984667 8.515597 2.816048 2.406863 2.404869 19 H 6.502463 7.983151 2.144796 1.084436 3.373722 20 H 6.197255 6.058602 2.147580 3.375196 1.085470 21 H 8.261240 9.416148 3.410410 2.148579 3.850618 22 H 8.020918 7.847029 3.412153 3.853466 2.148413 23 H 8.911046 9.365409 3.899289 3.390081 3.388279 24 H 3.267795 1.092043 6.741065 7.889413 6.696557 25 H 3.617984 1.087982 6.999506 8.037379 6.778564 26 C 1.535701 2.462991 7.180483 7.983422 7.619976 27 C 2.474114 1.535759 7.634503 8.533357 7.808235 28 H 6.539660 6.581380 6.278543 6.356263 5.916111 29 H 3.867370 2.780688 6.881032 7.618835 6.672228 30 H 3.699384 4.586363 2.804734 3.373409 3.135813 31 H 2.176492 3.433694 7.982300 8.670378 8.514926 32 H 2.161449 2.770137 7.232178 8.127873 7.696131 33 H 2.783541 2.165653 7.957755 8.744883 8.109768 34 H 1.091650 3.314708 6.125299 6.639589 6.671609 35 H 1.088234 3.563559 5.391401 6.030475 6.121828 36 H 5.811223 5.190883 7.427355 7.859921 7.052152 37 H 5.725839 6.356966 3.969345 3.895895 3.875665 38 H 3.443475 2.178383 8.566734 9.523195 8.699527 39 O 5.464920 5.832776 2.834388 4.071868 3.209397 40 H 6.399643 6.768817 3.053251 4.169987 3.388282 41 O 5.593484 7.065539 2.785604 3.133410 4.046557 42 H 5.242475 6.972540 3.587364 3.874318 4.860454 16 17 18 19 20 16 C 0.000000 17 C 2.400584 0.000000 18 C 1.388972 1.388942 0.000000 19 H 2.142362 3.854232 3.385676 0.000000 20 H 3.852436 2.140335 3.383634 4.275131 0.000000 21 H 1.083611 3.383405 2.145659 2.466174 4.936010 22 H 3.383996 1.083608 2.146553 4.937815 2.463029 23 H 2.148844 2.148518 1.083248 4.280707 4.278385 24 H 8.830396 7.776631 8.782081 8.205609 6.013600 25 H 8.766527 7.621796 8.580029 8.459139 6.175366 26 C 9.044521 8.722820 9.382321 7.957173 7.289212 27 C 9.460353 8.807406 9.587031 8.683037 7.358263 28 H 6.110237 5.647733 5.750623 6.931397 6.190804 29 H 8.111583 7.223919 7.929415 8.046358 6.362325 30 H 4.103244 3.908838 4.336788 3.759698 3.368848 31 H 9.732877 9.592983 10.159124 8.544994 8.258117 32 H 9.276367 8.897754 9.625964 8.083394 7.286125 33 H 9.570435 8.989668 9.684799 8.900694 7.746727 34 H 7.565820 7.593166 8.004230 6.569147 6.624209 35 H 7.182372 7.258966 7.733014 5.859063 6.024551 36 H 7.945619 7.142168 7.598636 8.389075 6.982503 37 H 3.760084 3.738646 3.679780 4.462053 4.427222 38 H 10.471437 9.723427 10.564910 9.677093 8.169274 39 O 5.211308 4.566308 5.415931 4.374912 2.813523 40 H 5.235219 4.634392 5.430634 4.471312 3.072819 41 O 4.498109 5.179662 5.365581 2.714481 4.372808 42 H 5.248034 6.016944 6.180360 3.307729 5.135589 21 22 23 24 25 21 H 0.000000 22 H 4.280301 0.000000 23 H 2.474402 2.475333 0.000000 24 H 9.754595 7.994516 9.673497 0.000000 25 H 9.653250 7.726263 9.346932 1.758039 0.000000 26 C 9.762201 9.222977 10.311623 2.843649 3.434994 27 C 10.241657 9.141980 10.446371 2.174232 2.222222 28 H 6.520909 5.726956 5.908208 7.439073 6.194751 29 H 8.853680 7.353501 8.551885 3.786982 2.244780 30 H 4.876372 4.580510 5.221819 5.070754 4.883238 31 H 10.374805 10.137292 11.076024 3.861384 4.310811 32 H 10.036828 9.403490 10.604148 2.716407 3.827331 33 H 10.292938 9.309872 10.478811 3.061127 2.472938 34 H 8.151048 8.193699 8.863085 4.078518 4.011536 35 H 7.828984 7.951726 8.710893 3.886099 4.512104 36 H 8.524477 7.142321 7.938717 6.147582 4.578874 37 H 4.245287 4.209199 4.116715 7.025563 6.313050 38 H 11.277196 10.009441 11.428331 2.441570 2.682020 39 O 6.155851 5.161726 6.460820 5.478861 6.387098 40 H 6.145478 5.214701 6.438797 6.376096 7.295483 41 O 5.086148 6.133733 6.410526 6.984760 7.780779 42 H 5.761841 6.973642 7.222112 6.901098 7.782742 26 27 28 29 30 26 C 0.000000 27 C 1.531998 0.000000 28 H 7.633819 7.226439 0.000000 29 H 4.231663 3.275381 4.270524 0.000000 30 H 5.117450 5.391683 4.297582 4.295034 0.000000 31 H 1.089371 2.185666 8.158831 4.844615 5.856103 32 H 1.092322 2.158194 8.432283 5.034024 5.520125 33 H 2.159373 1.093247 6.688911 2.743766 5.468424 34 H 2.186376 2.895209 5.985232 3.645575 3.703128 35 H 2.235093 3.434233 7.036662 4.824230 3.650281 36 H 6.471993 5.670985 2.472302 2.454295 4.956277 37 H 7.106844 7.123760 2.476132 4.946331 2.487366 38 H 2.188236 1.089348 8.172216 4.050421 6.428180 39 O 6.360451 6.872168 8.105079 7.175611 4.118432 40 H 7.294865 7.822931 8.756539 8.075738 4.861113 41 O 6.768892 7.702395 8.355520 8.063580 4.217801 42 H 6.351428 7.431277 8.680329 8.105984 4.496499 31 32 33 34 35 31 H 0.000000 32 H 1.760086 0.000000 33 H 2.470441 3.055472 0.000000 34 H 2.440185 3.060687 2.780043 0.000000 35 H 2.733535 2.455113 3.848850 1.772462 0.000000 36 H 6.956453 7.344462 4.978427 5.294706 6.625872 37 H 7.720802 7.710988 6.882260 5.358809 5.855699 38 H 2.601977 2.471374 1.761327 3.908537 4.309341 39 O 7.271683 5.996765 7.552407 6.203812 4.926673 40 H 8.190484 6.893350 8.511525 7.122819 5.813429 41 O 7.398502 6.550219 8.219719 6.062871 4.717562 42 H 6.880740 6.100876 7.962264 5.718851 4.266517 36 37 38 39 40 36 H 0.000000 37 H 4.286573 0.000000 38 H 6.446660 8.170122 0.000000 39 O 8.505756 6.166054 7.560844 0.000000 40 H 9.305782 6.723765 8.491083 0.959890 0.000000 41 O 9.153037 6.070154 8.534193 2.690901 2.821661 42 H 9.331636 6.477556 8.235881 3.240394 3.491932 41 42 41 O 0.000000 42 H 0.959696 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3528891 0.1850945 0.1357713 Leave Link 202 at Wed Feb 28 05:59:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.6376773637 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030167411 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.6346606226 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3669 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 407.424 Ang**2 GePol: Cavity volume = 510.151 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155729514 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.6190876712 Hartrees. Leave Link 301 at Wed Feb 28 05:59:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93684. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:00:00 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:00:00 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000021 0.000041 -0.000038 Rot= 1.000000 0.000006 -0.000003 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46437436728 Leave Link 401 at Wed Feb 28 06:00:09 2018, MaxMem= 3087007744 cpu: 97.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 6.43D-15 for 2759 1855. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-14 for 1563 1474. E= -1478.98119254439 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98119254439 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-05 BMatP= 4.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=3.24D-03 OVMax= 2.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.52D-05 CP: 1.00D+00 E= -1478.98125873011 Delta-E= -0.000066185719 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98125873011 IErMin= 2 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 4.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-01 0.107D+01 Coeff: -0.720D-01 0.107D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=5.03D-04 DE=-6.62D-05 OVMax= 8.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.19D-06 CP: 1.00D+00 1.13D+00 E= -1478.98126190871 Delta-E= -0.000003178604 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98126190871 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.445D+00 0.611D+00 Coeff: -0.555D-01 0.445D+00 0.611D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.78D-04 DE=-3.18D-06 OVMax= 2.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.14D+00 9.33D-01 E= -1478.98126264263 Delta-E= -0.000000733914 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98126264263 IErMin= 4 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 8.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.345D-01 0.296D+00 0.684D+00 Coeff: -0.151D-01 0.345D-01 0.296D+00 0.684D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=8.51D-05 DE=-7.34D-07 OVMax= 1.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.70D-07 CP: 1.00D+00 1.15D+00 1.02D+00 8.85D-01 E= -1478.98126278576 Delta-E= -0.000000143130 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98126278576 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.420D-01 0.544D-01 0.297D+00 0.690D+00 Coeff: 0.347D-03-0.420D-01 0.544D-01 0.297D+00 0.690D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=3.21D-05 DE=-1.43D-07 OVMax= 4.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.15D+00 1.06D+00 1.00D+00 8.83D-01 E= -1478.98126280183 Delta-E= -0.000000016068 Rises=F Damp=F DIIS: error= 9.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98126280183 IErMin= 6 ErrMin= 9.03D-07 ErrMax= 9.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.213D-01-0.645D-02 0.541D-01 0.290D+00 0.682D+00 Coeff: 0.158D-02-0.213D-01-0.645D-02 0.541D-01 0.290D+00 0.682D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.65D-06 DE=-1.61D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.79D-08 CP: 1.00D+00 1.15D+00 1.07D+00 1.02D+00 9.59D-01 CP: 9.90D-01 E= -1478.98126280345 Delta-E= -0.000000001627 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98126280345 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.310D-02-0.744D-02-0.117D-01 0.257D-01 0.225D+00 Coeff-Com: 0.771D+00 Coeff: 0.508D-03-0.310D-02-0.744D-02-0.117D-01 0.257D-01 0.225D+00 Coeff: 0.771D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=2.68D-06 DE=-1.63D-09 OVMax= 5.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.15D+00 1.07D+00 1.03D+00 9.77D-01 CP: 1.11D+00 1.08D+00 E= -1478.98126280361 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98126280361 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04 0.150D-02-0.271D-02-0.132D-01-0.275D-01 0.178D-01 Coeff-Com: 0.367D+00 0.657D+00 Coeff: 0.207D-04 0.150D-02-0.271D-02-0.132D-01-0.275D-01 0.178D-01 Coeff: 0.367D+00 0.657D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=9.56D-07 DE=-1.56D-10 OVMax= 1.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.15D+00 1.07D+00 1.03D+00 9.86D-01 CP: 1.13D+00 1.19D+00 9.75D-01 E= -1478.98126280369 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98126280369 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.999D-03-0.100D-03-0.370D-02-0.145D-01-0.219D-01 Coeff-Com: 0.470D-01 0.266D+00 0.726D+00 Coeff: -0.531D-04 0.999D-03-0.100D-03-0.370D-02-0.145D-01-0.219D-01 Coeff: 0.470D-01 0.266D+00 0.726D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.14D-09 MaxDP=3.48D-07 DE=-8.19D-11 OVMax= 6.22D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98126280 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0036 KE= 1.473721622785D+03 PE=-7.415544698285D+03 EE= 2.495222725025D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.77 (included in total energy above) Leave Link 502 at Wed Feb 28 06:16:42 2018, MaxMem= 3087007744 cpu: 11852.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:16:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55240070D+02 Leave Link 801 at Wed Feb 28 06:16:42 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:16:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:16:43 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:16:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:16:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93684. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 06:17:05 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:17:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:21:21 2018, MaxMem= 3087007744 cpu: 3067.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.44239117D+00-1.19488352D+00 4.42678213D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000217687 0.001183594 -0.000238967 2 6 -0.000212896 0.000253347 -0.000106703 3 6 -0.000171383 0.000146568 -0.000168616 4 6 -0.000188644 0.000119724 -0.000050758 5 6 -0.000087742 -0.000001186 -0.000173534 6 6 -0.000091945 0.000018269 -0.000046983 7 6 -0.000050902 -0.000020803 -0.000105453 8 8 0.000100531 -0.000730373 0.000690403 9 14 0.000484142 -0.000734599 0.000313544 10 1 0.000152658 0.000169460 -0.000027329 11 6 -0.000630568 0.000727188 -0.000520924 12 6 0.000440941 -0.000335901 0.000319105 13 6 0.000043717 -0.000050818 0.000023121 14 6 0.000011238 -0.000002950 0.000032973 15 6 0.000000802 -0.000009426 -0.000008753 16 6 -0.000006015 0.000028223 0.000019859 17 6 -0.000010397 0.000024389 -0.000017349 18 6 0.000001516 0.000031929 0.000006469 19 1 0.000001331 -0.000001690 0.000005036 20 1 -0.000000036 -0.000001747 -0.000001514 21 1 -0.000001122 0.000003565 0.000001803 22 1 -0.000001720 0.000003248 -0.000003442 23 1 0.000000617 0.000003739 0.000000269 24 1 0.000065716 -0.000014580 0.000030962 25 1 0.000049772 -0.000052649 0.000028844 26 6 -0.000304651 0.000091343 -0.000092022 27 6 -0.000056404 -0.000458213 0.000162537 28 1 0.000000092 -0.000007979 -0.000008699 29 1 -0.000015695 0.000014021 -0.000014599 30 1 -0.000014895 0.000006012 -0.000000308 31 1 -0.000065761 0.000003465 0.000005859 32 1 0.000021473 0.000006240 -0.000010480 33 1 -0.000028652 -0.000058176 0.000005726 34 1 -0.000112044 0.000064366 -0.000051075 35 1 -0.000037524 0.000112876 -0.000060708 36 1 -0.000004275 -0.000006610 -0.000019368 37 1 -0.000005377 -0.000003755 0.000000741 38 1 0.000003223 -0.000057705 0.000018489 39 8 0.000399393 -0.000441102 0.000116946 40 1 0.000024218 -0.000049951 -0.000017712 41 8 0.000095505 0.000041367 -0.000083413 42 1 -0.000015926 -0.000012721 0.000046024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183594 RMS 0.000221589 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:21:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 300 Point Number: 4 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012195 -0.455696 -1.033447 2 6 1.908297 -0.494651 0.756474 3 6 3.061558 -0.576558 1.536864 4 6 0.647700 -0.484766 1.353345 5 6 2.952644 -0.637551 2.917173 6 6 0.552915 -0.541660 2.736547 7 6 1.699074 -0.615756 3.515701 8 8 -0.715514 -0.418188 -1.456590 9 14 -2.016427 0.458833 -1.470487 10 1 1.022754 0.382502 -1.551144 11 6 1.923162 -2.111775 -1.774025 12 6 3.688185 -0.044683 -1.622745 13 6 -2.601492 0.987786 0.245604 14 6 -3.529196 0.237448 0.973625 15 6 -2.052879 2.111896 0.871546 16 6 -3.893181 0.589049 2.268219 17 6 -2.407892 2.472182 2.165619 18 6 -3.331273 1.708673 2.868172 19 1 -3.982331 -0.631928 0.510100 20 1 -1.336290 2.721078 0.329658 21 1 -4.619920 -0.005883 2.808700 22 1 -1.969192 3.349863 2.625431 23 1 -3.615906 1.988391 3.875232 24 1 3.557658 0.630721 -2.470890 25 1 4.288052 0.475985 -0.879261 26 6 3.118441 -2.166202 -2.736690 27 6 4.268126 -1.388275 -2.088561 28 1 1.617832 -0.656919 4.594438 29 1 4.043686 -0.591232 1.080425 30 1 -0.233646 -0.437898 0.722324 31 1 3.396695 -3.197188 -2.952031 32 1 2.846289 -1.693742 -3.683200 33 1 4.647573 -1.945692 -1.228040 34 1 2.027434 -2.836829 -0.964628 35 1 0.942597 -2.233747 -2.229951 36 1 3.846209 -0.698058 3.524428 37 1 -0.424557 -0.523161 3.200887 38 1 5.099501 -1.237644 -2.776169 39 8 -1.776060 1.873981 -2.317027 40 1 -2.570259 2.392314 -2.465239 41 8 -3.356148 -0.294245 -2.109494 42 1 -3.133382 -1.048430 -2.659582 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 0.44564 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. Point Number 5 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:21:22 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012656 -0.452446 -1.034143 2 6 0 1.906831 -0.492880 0.755687 3 6 0 3.060382 -0.575512 1.535687 4 6 0 0.646427 -0.483900 1.352973 5 6 0 2.952002 -0.637551 2.915986 6 6 0 0.552270 -0.541536 2.736196 7 6 0 1.698682 -0.615929 3.514964 8 8 0 -0.714978 -0.421858 -1.452978 9 14 0 -2.014888 0.456592 -1.469490 10 1 0 1.036183 0.397503 -1.553740 11 6 0 1.918647 -2.106638 -1.777728 12 6 0 3.691155 -0.046897 -1.620571 13 6 0 -2.601162 0.987380 0.245810 14 6 0 -3.529094 0.237381 0.973889 15 6 0 -2.052841 2.111782 0.871494 16 6 0 -3.893230 0.589248 2.268365 17 6 0 -2.407966 2.472355 2.165475 18 6 0 -3.331286 1.708923 2.868196 19 1 0 -3.982185 -0.632125 0.510548 20 1 0 -1.336248 2.720874 0.329506 21 1 0 -4.620044 -0.005563 2.808886 22 1 0 -1.969346 3.350170 2.625115 23 1 0 -3.615901 1.988776 3.875224 24 1 0 3.563298 0.629553 -2.468340 25 1 0 4.292155 0.471647 -0.876561 26 6 0 3.116232 -2.165478 -2.737369 27 6 0 4.267603 -1.391562 -2.087283 28 1 0 1.617798 -0.657655 4.593709 29 1 0 4.042424 -0.589997 1.079146 30 1 0 -0.234987 -0.437331 0.722068 31 1 0 3.391202 -3.197556 -2.951676 32 1 0 2.847881 -1.692522 -3.684697 33 1 0 4.644933 -1.950948 -1.227120 34 1 0 2.017890 -2.832334 -0.968207 35 1 0 0.938469 -2.224311 -2.235545 36 1 0 3.845826 -0.698610 3.522800 37 1 0 -0.425050 -0.523488 3.200877 38 1 0 5.099864 -1.242561 -2.774180 39 8 0 -1.773705 1.871564 -2.316417 40 1 0 -2.568396 2.388484 -2.466971 41 8 0 -3.355528 -0.294102 -2.109813 42 1 0 -3.133975 -1.050817 -2.656877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793412 0.000000 3 C 2.777931 1.394958 0.000000 4 C 2.750617 1.394794 2.422593 0.000000 5 C 4.064499 2.404205 1.385936 2.789677 0.000000 6 C 4.044270 2.399920 2.780827 1.387622 2.408372 7 C 4.562859 2.769851 2.402789 2.408087 1.389264 8 O 2.759774 3.428867 4.817580 3.119396 5.707987 9 Si 4.151745 4.607904 5.987878 3.991668 6.715619 10 H 1.394953 2.623788 3.819515 3.062313 4.971936 11 C 1.816069 3.003756 3.824477 3.748748 5.025633 12 C 1.823657 3.004882 3.261790 4.278236 4.634174 13 C 4.999870 4.772122 6.013277 3.733271 6.372431 14 C 5.934564 5.489096 6.663153 4.254283 6.822159 15 C 5.170589 4.740957 5.814443 3.775637 6.065248 16 C 6.846253 6.090969 7.088456 4.753743 6.984386 17 C 6.191439 5.421954 6.291975 4.327692 6.242118 18 C 6.961141 6.062053 6.917198 4.788170 6.707304 19 H 6.193260 5.895760 7.117012 4.706983 7.339558 20 H 4.810889 4.585564 5.625956 3.905004 6.029758 21 H 7.678626 6.859533 7.806076 5.484907 7.599129 22 H 6.611082 5.769622 6.472712 4.812558 6.340836 23 H 7.857615 6.811071 7.524743 5.535640 7.138283 24 H 2.373211 3.794481 4.211572 4.934607 5.565087 25 H 2.464730 3.047018 2.903920 4.378953 4.172499 26 C 2.655812 4.057299 4.559618 5.065425 5.858494 27 C 2.660042 3.803071 3.905026 5.076625 5.228005 28 H 5.645418 3.852415 3.382203 3.387643 2.143656 29 H 2.933405 2.162132 1.083073 3.408671 2.136648 30 H 2.852439 2.142802 3.397135 1.084942 3.874308 31 H 3.621181 4.823191 5.207781 5.781671 6.416851 32 H 3.043161 4.694862 5.342778 5.628969 6.685269 33 H 3.035066 3.681670 3.469255 4.979675 4.664370 34 H 2.380807 2.908125 3.528388 3.575462 4.558134 35 H 2.395151 3.589296 4.630685 3.998972 5.754162 36 H 4.918011 3.385105 2.140255 3.871744 1.082069 37 H 4.887009 3.378987 3.863133 2.136441 3.390966 38 H 3.630822 4.818449 4.814499 6.118992 6.112065 39 O 4.624044 5.345537 6.647953 4.986950 7.483716 40 H 5.577627 6.222173 7.515962 5.760004 8.282989 41 O 5.477183 5.995249 7.384629 5.295521 8.072269 42 H 5.429469 6.112824 7.494903 5.540012 8.262367 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 O 4.378290 5.526651 0.000000 9 Si 5.027361 6.307589 1.568984 0.000000 10 H 4.418090 5.211306 1.935993 3.052805 0.000000 11 C 4.969109 5.503017 3.143235 4.705088 2.664514 12 C 5.392466 5.537822 4.425234 5.730204 2.692737 13 C 4.299273 5.634415 2.903364 1.888838 4.100806 14 C 4.513311 5.874934 3.774060 2.882876 5.220756 15 C 4.159786 5.338752 3.689496 2.867281 4.285158 16 C 4.610858 5.854566 4.997201 4.185371 6.240542 17 C 4.262893 5.312549 4.933141 4.175019 5.477201 18 C 4.490434 5.578873 5.482503 4.702845 6.352017 19 H 5.052029 6.426432 3.817628 2.996016 5.523172 20 H 4.472357 5.521974 3.666059 2.970507 3.817472 21 H 5.200518 6.387284 5.795371 5.030400 7.154569 22 H 4.638563 5.475053 5.694953 5.014046 5.934162 23 H 5.007346 5.929508 6.528112 5.785914 7.324458 24 H 6.125760 6.389675 4.521070 5.669548 2.697527 25 H 5.297669 5.214827 5.118788 6.334869 3.326473 26 C 6.258674 6.595621 4.400913 5.900097 3.506630 27 C 6.147535 6.211774 5.115543 6.577767 3.731956 28 H 2.144572 1.082578 6.485359 7.155441 6.264405 29 H 3.863850 3.380386 5.391920 6.654466 4.116398 30 H 2.165028 3.401653 2.227433 2.961430 2.737174 31 H 6.889547 7.165672 5.177964 6.691448 4.519380 32 H 6.915379 7.369860 4.391939 5.759545 3.491624 33 H 5.868918 5.740212 5.578331 7.085774 4.317983 34 H 4.595476 5.011304 3.676135 5.227964 3.426141 35 H 5.262992 6.019400 2.568099 4.061575 2.710777 36 H 3.389827 2.148749 6.755434 7.784947 5.904812 37 H 1.082317 2.148822 4.663985 5.029957 5.058637 38 H 7.178879 7.177329 6.019263 7.430278 4.548934 39 O 6.063177 7.228423 2.669497 1.666614 3.263434 40 H 6.737695 7.938388 3.515873 2.243557 4.217936 41 O 6.230242 7.568799 2.724014 1.664593 4.480475 42 H 6.552329 7.850817 2.774258 2.221379 4.550248 11 12 13 14 15 11 C 0.000000 12 C 2.721950 0.000000 13 C 5.839206 6.644273 0.000000 14 C 6.537867 7.677501 1.397732 0.000000 15 C 6.370727 6.622973 1.398720 2.388134 0.000000 16 C 7.577373 8.547011 2.432833 1.389991 2.767019 17 C 7.432066 7.607894 2.434664 2.769822 1.389429 18 C 7.981535 8.517429 2.816134 2.406857 2.404898 19 H 6.498477 7.985255 2.144785 1.084443 3.373674 20 H 6.191901 6.061199 2.147560 3.375136 1.085473 21 H 8.258694 9.417952 3.410451 2.148583 3.850606 22 H 8.017373 7.849025 3.412193 3.853416 2.148433 23 H 8.908395 9.367006 3.899376 3.390083 3.388315 24 H 3.266276 1.092082 6.745015 7.893336 6.700188 25 H 3.618452 1.087952 7.003108 8.040583 6.782677 26 C 1.535767 2.462957 7.178333 7.981699 7.618278 27 C 2.474823 1.535655 7.634305 8.533036 7.808699 28 H 6.541046 6.579447 6.277738 6.355681 5.915933 29 H 3.869413 2.776116 6.878939 7.617317 6.670456 30 H 3.697797 4.588572 2.802750 3.371912 3.134469 31 H 2.176390 3.433433 7.977847 8.665988 8.511363 32 H 2.161365 2.771247 7.233453 8.129746 7.697317 33 H 2.785685 2.165620 7.956707 8.743451 8.109879 34 H 1.091700 3.314220 6.115529 6.630529 6.663305 35 H 1.088206 3.563229 5.385264 6.026567 6.115826 36 H 5.813102 5.186802 7.425960 7.858910 7.051383 37 H 5.725888 6.357409 3.968704 3.895316 3.875613 38 H 3.443790 2.178277 8.567310 9.523506 8.700791 39 O 5.454332 5.833471 2.833985 4.071616 3.209111 40 H 6.388641 6.769745 3.053416 4.170096 3.389352 41 O 5.586813 7.067970 2.785717 3.133977 4.046413 42 H 5.236091 6.975972 3.586604 3.872729 4.860070 16 17 18 19 20 16 C 0.000000 17 C 2.400560 0.000000 18 C 1.388975 1.388943 0.000000 19 H 2.142332 3.854185 3.385658 0.000000 20 H 3.852423 2.140357 3.383662 4.275086 0.000000 21 H 1.083615 3.383392 2.145665 2.466131 4.936001 22 H 3.383976 1.083613 2.146546 4.937772 2.463057 23 H 2.148857 2.148534 1.083250 4.280693 4.278423 24 H 8.833901 7.779727 8.785154 8.209745 6.017234 25 H 8.769545 7.625512 8.583175 8.462096 6.180010 26 C 9.043143 8.721475 9.381035 7.955353 7.287436 27 C 9.460152 8.807895 9.587120 8.682422 7.359085 28 H 6.110108 5.648013 5.750784 6.930560 6.190660 29 H 8.110454 7.222579 7.928261 8.044838 6.360341 30 H 4.102151 3.907881 4.335820 3.758214 3.367661 31 H 9.728909 9.589759 10.155603 8.540214 8.254862 32 H 9.278363 8.899138 9.627686 8.085439 7.286894 33 H 9.569286 8.989922 9.684334 8.898648 7.747485 34 H 7.558040 7.586032 7.997167 6.559613 6.616072 35 H 7.179598 7.254396 7.729767 5.855673 6.017364 36 H 7.945135 7.141937 7.598398 8.387838 6.981682 37 H 3.759792 3.738861 3.679747 4.461265 4.427294 38 H 10.471797 9.724624 10.565603 9.677070 8.170999 39 O 5.211233 4.566245 5.415969 4.374651 2.813112 40 H 5.236014 4.635982 5.432109 4.470850 3.073915 41 O 4.498652 5.179695 5.365936 2.715372 4.372396 42 H 5.246360 6.016220 6.179120 3.305653 5.135753 21 22 23 24 25 21 H 0.000000 22 H 4.280294 0.000000 23 H 2.474423 2.475340 0.000000 24 H 9.758051 7.997199 9.676218 0.000000 25 H 9.655959 7.730073 9.349786 1.757818 0.000000 26 C 9.760949 9.221806 10.310471 2.843315 3.435088 27 C 10.241275 9.142770 10.446425 2.173972 2.222160 28 H 6.520851 5.727620 5.908589 7.437366 6.192848 29 H 8.852791 7.352301 8.550910 3.781735 2.239251 30 H 4.875444 4.579821 5.221012 5.073846 4.886397 31 H 10.370774 10.134535 11.072673 3.861346 4.310553 32 H 10.039042 9.404688 10.605888 2.717237 3.828209 33 H 10.291436 9.310761 10.478393 3.060971 2.473118 34 H 8.143662 8.187391 8.856722 4.077173 4.012103 35 H 7.827272 7.947090 8.708265 3.884386 4.512453 36 H 8.524139 7.142457 7.938741 6.143093 4.574176 37 H 4.244983 4.209701 4.116764 7.026837 6.314097 38 H 11.277296 10.010960 11.428941 2.441185 2.681765 39 O 6.155808 5.161714 6.460947 5.481722 6.389649 40 H 6.146168 5.216612 6.440534 6.378990 7.298686 41 O 5.086831 6.133658 6.410927 6.989408 7.784235 42 H 5.759819 6.973126 7.220784 6.907435 7.786837 26 27 28 29 30 26 C 0.000000 27 C 1.532062 0.000000 28 H 7.633056 7.224662 0.000000 29 H 4.231519 3.274062 4.270310 0.000000 30 H 5.117115 5.392247 4.297786 4.295004 0.000000 31 H 1.089368 2.185605 8.156525 4.844685 5.853587 32 H 1.092305 2.158221 8.433035 5.033557 5.522605 33 H 2.159584 1.093239 6.687167 2.744825 5.468454 34 H 2.186547 2.896440 5.985334 3.649447 3.697096 35 H 2.235607 3.434907 7.039504 4.826250 3.649352 36 H 6.470991 5.668431 2.472374 2.453954 4.956350 37 H 7.106305 7.123144 2.476128 4.946159 2.487577 38 H 2.188134 1.089353 8.170233 4.048721 6.429058 39 O 6.355029 6.870072 8.102412 7.170529 4.114735 40 H 7.288805 7.820728 8.755363 8.071508 4.857983 41 O 6.766058 7.701755 8.354840 8.061432 4.216377 42 H 6.349333 7.431279 8.677841 8.103760 4.494192 31 32 33 34 35 31 H 0.000000 32 H 1.760013 0.000000 33 H 2.469811 3.055465 0.000000 34 H 2.439984 3.060617 2.783025 0.000000 35 H 2.734219 2.455341 3.850912 1.772283 0.000000 36 H 6.954872 7.343825 4.976812 5.297478 6.628651 37 H 7.718052 7.712967 6.881099 5.355370 5.857189 38 H 2.602506 2.470412 1.761298 3.909921 4.309428 39 O 7.264696 5.994495 7.549641 6.190357 4.913107 40 H 8.182640 6.890104 8.508820 7.108956 5.799098 41 O 7.393047 6.551192 8.217764 6.051405 4.709556 42 H 6.875561 6.103344 7.960267 5.706761 4.259039 36 37 38 39 40 36 H 0.000000 37 H 4.286570 0.000000 38 H 6.443637 8.169642 0.000000 39 O 8.501845 6.164063 7.559979 0.000000 40 H 9.303211 6.722947 8.490058 0.959899 0.000000 41 O 9.151472 6.069904 8.534320 2.689788 2.818406 42 H 9.328991 6.475310 8.236907 3.241382 3.490664 41 42 41 O 0.000000 42 H 0.959678 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3530786 0.1851671 0.1358276 Leave Link 202 at Wed Feb 28 06:21:22 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1967.8827678683 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030169650 Hartrees. Nuclear repulsion after empirical dispersion term = 1967.8797509033 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 407.293 Ang**2 GePol: Cavity volume = 510.079 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155654704 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1967.8641854329 Hartrees. Leave Link 301 at Wed Feb 28 06:21:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:21:25 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:21:26 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000032 -0.000038 Rot= 1.000000 0.000004 -0.000001 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46458967496 Leave Link 401 at Wed Feb 28 06:21:34 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 7.05D-15 for 1919 103. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 7.22D-14 for 1499 1471. E= -1478.98128473207 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98128473207 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 3.61D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=2.97D-03 OVMax= 2.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.19D-05 CP: 1.00D+00 E= -1478.98133844647 Delta-E= -0.000053714407 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98133844647 IErMin= 2 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-01 0.108D+01 Coeff: -0.789D-01 0.108D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=4.44D-04 DE=-5.37D-05 OVMax= 6.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 1.13D+00 E= -1478.98134097685 Delta-E= -0.000002530378 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98134097685 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.429D+00 0.626D+00 Coeff: -0.552D-01 0.429D+00 0.626D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.10D-04 DE=-2.53D-06 OVMax= 2.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.14D+00 9.26D-01 E= -1478.98134150503 Delta-E= -0.000000528182 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98134150503 IErMin= 4 ErrMin= 9.87D-06 ErrMax= 9.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.288D-01 0.296D+00 0.689D+00 Coeff: -0.136D-01 0.288D-01 0.296D+00 0.689D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=6.40D-05 DE=-5.28D-07 OVMax= 1.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.39D-07 CP: 1.00D+00 1.15D+00 1.01D+00 8.94D-01 E= -1478.98134160780 Delta-E= -0.000000102771 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98134160780 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.413D-01 0.611D-01 0.313D+00 0.666D+00 Coeff: 0.559D-03-0.413D-01 0.611D-01 0.313D+00 0.666D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.68D-05 DE=-1.03D-07 OVMax= 3.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.15D+00 1.04D+00 1.01D+00 8.48D-01 E= -1478.98134161997 Delta-E= -0.000000012165 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98134161997 IErMin= 6 ErrMin= 8.21D-07 ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.208D-01-0.313D-02 0.626D-01 0.285D+00 0.675D+00 Coeff: 0.154D-02-0.208D-01-0.313D-02 0.626D-01 0.285D+00 0.675D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.13D-08 MaxDP=6.56D-06 DE=-1.22D-08 OVMax= 1.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.15D+00 1.05D+00 1.02D+00 9.30D-01 CP: 9.89D-01 E= -1478.98134162114 Delta-E= -0.000000001169 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98134162114 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.314D-02-0.708D-02-0.107D-01 0.265D-01 0.228D+00 Coeff-Com: 0.766D+00 Coeff: 0.492D-03-0.314D-02-0.708D-02-0.107D-01 0.265D-01 0.228D+00 Coeff: 0.766D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=2.19D-06 DE=-1.17D-09 OVMax= 4.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.15D+00 1.05D+00 1.03D+00 9.47D-01 CP: 1.11D+00 1.09D+00 E= -1478.98134162120 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98134162120 IErMin= 8 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 9.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04 0.155D-02-0.300D-02-0.144D-01-0.285D-01 0.169D-01 Coeff-Com: 0.372D+00 0.656D+00 Coeff: 0.111D-04 0.155D-02-0.300D-02-0.144D-01-0.285D-01 0.169D-01 Coeff: 0.372D+00 0.656D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.84D-07 DE=-5.82D-11 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 1.00D+00 1.15D+00 1.05D+00 1.03D+00 9.58D-01 CP: 1.13D+00 1.20D+00 9.65D-01 E= -1478.98134162130 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98134162130 IErMin= 9 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.973D-03-0.260D-03-0.419D-02-0.145D-01-0.212D-01 Coeff-Com: 0.511D-01 0.260D+00 0.728D+00 Coeff: -0.510D-04 0.973D-03-0.260D-03-0.419D-02-0.145D-01-0.212D-01 Coeff: 0.511D-01 0.260D+00 0.728D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=2.75D-07 DE=-1.01D-10 OVMax= 5.34D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98134162 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473718109530D+03 PE=-7.416029936671D+03 EE= 2.495466300087D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.77 (included in total energy above) Leave Link 502 at Wed Feb 28 06:38:01 2018, MaxMem= 3087007744 cpu: 11779.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:38:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54657295D+02 Leave Link 801 at Wed Feb 28 06:38:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:38:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:38:02 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:38:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:38:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43584 LenP2D= 93692. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 06:38:25 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:38:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 06:42:41 2018, MaxMem= 3087007744 cpu: 3070.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.45373258D+00-1.19608727D+00 4.39633089D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000108217 0.001274807 -0.000300912 2 6 -0.000209966 0.000263946 -0.000119039 3 6 -0.000172827 0.000156826 -0.000171027 4 6 -0.000182624 0.000130689 -0.000057751 5 6 -0.000097321 0.000000069 -0.000175437 6 6 -0.000096357 0.000016632 -0.000056210 7 6 -0.000061600 -0.000029858 -0.000109335 8 8 0.000138141 -0.000697968 0.000704431 9 14 0.000543842 -0.000761544 0.000358280 10 1 0.000166147 0.000147991 -0.000016796 11 6 -0.000675798 0.000757819 -0.000554534 12 6 0.000418929 -0.000326379 0.000318880 13 6 0.000053892 -0.000067435 0.000033934 14 6 0.000017913 -0.000015845 0.000042485 15 6 0.000010168 -0.000022180 -0.000006701 16 6 -0.000008135 0.000029378 0.000022628 17 6 -0.000011156 0.000025541 -0.000023189 18 6 -0.000005174 0.000040016 0.000000576 19 1 0.000002214 -0.000003131 0.000006055 20 1 0.000001234 -0.000003384 -0.000001611 21 1 -0.000001653 0.000004122 0.000002261 22 1 -0.000002050 0.000003774 -0.000004264 23 1 -0.000000603 0.000005306 -0.000000645 24 1 0.000069926 -0.000018000 0.000032907 25 1 0.000044379 -0.000054237 0.000030867 26 6 -0.000341518 0.000114887 -0.000107370 27 6 -0.000102179 -0.000491413 0.000211826 28 1 -0.000001039 -0.000009723 -0.000009127 29 1 -0.000015545 0.000015082 -0.000014038 30 1 -0.000015059 0.000007428 -0.000002076 31 1 -0.000070420 0.000005928 0.000001782 32 1 0.000022214 0.000011031 -0.000009403 33 1 -0.000040290 -0.000060234 0.000010817 34 1 -0.000119399 0.000066235 -0.000058464 35 1 -0.000038156 0.000121036 -0.000063671 36 1 -0.000005283 -0.000006691 -0.000019445 37 1 -0.000006095 -0.000004213 -0.000000897 38 1 0.000002449 -0.000062898 0.000028450 39 8 0.000495758 -0.000484251 0.000118980 40 1 0.000033331 -0.000050496 -0.000021473 41 8 0.000159581 -0.000011038 -0.000059978 42 1 -0.000008090 -0.000017629 0.000038236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274807 RMS 0.000233957 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 06:42:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 300 Point Number: 5 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012656 -0.452446 -1.034143 2 6 1.906831 -0.492880 0.755687 3 6 3.060382 -0.575512 1.535687 4 6 0.646427 -0.483900 1.352973 5 6 2.952002 -0.637551 2.915986 6 6 0.552270 -0.541536 2.736196 7 6 1.698682 -0.615929 3.514964 8 8 -0.714978 -0.421858 -1.452978 9 14 -2.014888 0.456592 -1.469490 10 1 1.036183 0.397503 -1.553740 11 6 1.918647 -2.106638 -1.777728 12 6 3.691155 -0.046897 -1.620571 13 6 -2.601162 0.987380 0.245810 14 6 -3.529094 0.237381 0.973889 15 6 -2.052841 2.111782 0.871494 16 6 -3.893230 0.589248 2.268365 17 6 -2.407966 2.472355 2.165475 18 6 -3.331286 1.708923 2.868196 19 1 -3.982185 -0.632125 0.510548 20 1 -1.336248 2.720874 0.329506 21 1 -4.620044 -0.005563 2.808886 22 1 -1.969346 3.350170 2.625115 23 1 -3.615901 1.988776 3.875224 24 1 3.563298 0.629553 -2.468340 25 1 4.292155 0.471647 -0.876561 26 6 3.116232 -2.165478 -2.737369 27 6 4.267603 -1.391562 -2.087283 28 1 1.617798 -0.657655 4.593709 29 1 4.042424 -0.589997 1.079146 30 1 -0.234987 -0.437331 0.722068 31 1 3.391202 -3.197556 -2.951676 32 1 2.847881 -1.692522 -3.684697 33 1 4.644933 -1.950948 -1.227120 34 1 2.017890 -2.832334 -0.968207 35 1 0.938469 -2.224311 -2.235545 36 1 3.845826 -0.698610 3.522800 37 1 -0.425050 -0.523488 3.200877 38 1 5.099864 -1.242561 -2.774180 39 8 -1.773705 1.871564 -2.316417 40 1 -2.568396 2.388484 -2.466971 41 8 -3.355528 -0.294102 -2.109813 42 1 -3.133975 -1.050817 -2.656877 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 0.55712 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. Point Number 6 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 06:42:42 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012887 -0.449140 -1.034928 2 6 0 1.905428 -0.491105 0.754861 3 6 0 3.059231 -0.574442 1.534531 4 6 0 0.645221 -0.483003 1.352568 5 6 0 2.951328 -0.637546 2.914818 6 6 0 0.551618 -0.541428 2.735801 7 6 0 1.698245 -0.616149 3.514225 8 8 0 -0.714220 -0.425299 -1.449426 9 14 0 -2.013256 0.454382 -1.468422 10 1 0 1.048201 0.411380 -1.556071 11 6 0 1.914014 -2.101481 -1.781514 12 6 0 3.693864 -0.049020 -1.618469 13 6 0 -2.600777 0.986890 0.246066 14 6 0 -3.528951 0.237241 0.974197 15 6 0 -2.052746 2.111599 0.871457 16 6 0 -3.893289 0.589448 2.268521 17 6 0 -2.408042 2.472528 2.165305 18 6 0 -3.331342 1.709215 2.868182 19 1 0 -3.981973 -0.632419 0.511063 20 1 0 -1.336111 2.720558 0.329370 21 1 0 -4.620195 -0.005213 2.809088 22 1 0 -1.969518 3.350499 2.624749 23 1 0 -3.615993 1.989264 3.875147 24 1 0 3.568890 0.628343 -2.465976 25 1 0 4.295851 0.467454 -0.873863 26 6 0 3.113878 -2.164635 -2.738102 27 6 0 4.266820 -1.394881 -2.085751 28 1 0 1.617688 -0.658488 4.592972 29 1 0 4.041210 -0.588732 1.077937 30 1 0 -0.236260 -0.436702 0.721794 31 1 0 3.385560 -3.197750 -2.951586 32 1 0 2.849437 -1.690977 -3.686159 33 1 0 4.641594 -1.956215 -1.225749 34 1 0 2.008182 -2.827948 -0.972023 35 1 0 0.934256 -2.214736 -2.241269 36 1 0 3.845392 -0.699154 3.521220 37 1 0 -0.425575 -0.523840 3.200771 38 1 0 5.100255 -1.247683 -2.771623 39 8 0 -1.771002 1.869050 -2.315816 40 1 0 -2.565995 2.384785 -2.468856 41 8 0 -3.354613 -0.294232 -2.110028 42 1 0 -3.134112 -1.053054 -2.654559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793503 0.000000 3 C 2.777166 1.395024 0.000000 4 C 2.751690 1.394791 2.422584 0.000000 5 C 4.064070 2.404322 1.385936 2.789738 0.000000 6 C 4.045025 2.399887 2.780695 1.387627 2.408297 7 C 4.563078 2.769955 2.402751 2.408183 1.389231 8 O 2.758531 3.424291 4.813021 3.114897 5.703325 9 Si 4.148987 4.603587 5.983838 3.988004 6.712093 10 H 1.393809 2.624828 3.816792 3.069608 4.971014 11 C 1.815874 3.004427 3.826163 3.748570 5.027391 12 C 1.823814 3.004436 3.258870 4.278975 4.631243 13 C 4.998902 4.769615 6.011122 3.731144 6.370785 14 C 5.934617 5.487356 6.661603 4.252721 6.820944 15 C 5.169241 4.738650 5.812640 3.773917 6.064147 16 C 6.846485 6.089654 7.087377 4.752599 6.983695 17 C 6.190498 5.420194 6.290706 4.326445 6.241569 18 C 6.960859 6.060635 6.916150 4.787062 6.706818 19 H 6.193709 5.894141 7.115434 4.705463 7.338169 20 H 4.808751 4.582947 5.623919 3.903257 6.028561 21 H 7.679278 6.858549 7.805261 5.484008 7.598617 22 H 6.609845 5.767982 6.471635 4.811553 6.340613 23 H 7.857413 6.809883 7.523941 5.534750 7.138072 24 H 2.372765 3.793951 4.208384 4.936012 5.562087 25 H 2.465362 3.047244 2.900885 4.380349 4.169277 26 C 2.656296 4.057320 4.559287 5.065150 5.857809 27 C 2.660614 3.802901 3.903567 5.076370 5.225875 28 H 5.645642 3.852520 3.382185 3.387729 2.143650 29 H 2.932197 2.162285 1.083035 3.408716 2.136436 30 H 2.853926 2.142634 3.397025 1.084910 3.874327 31 H 3.621142 4.822289 5.207061 5.779711 6.415442 32 H 3.044831 4.696116 5.342870 5.630856 6.685282 33 H 3.036081 3.681843 3.468763 4.978862 4.662637 34 H 2.379643 2.907494 3.530695 3.572136 4.560144 35 H 2.395002 3.590387 4.632791 3.999764 5.756852 36 H 4.917221 3.385186 2.140219 3.871804 1.082067 37 H 4.888029 3.378924 3.863003 2.136382 3.390896 38 H 3.631201 4.818238 4.812691 6.118906 6.109482 39 O 4.618712 5.339993 6.642814 4.982703 7.479503 40 H 5.572562 6.217453 7.511810 5.756683 8.280054 41 O 5.476303 5.992861 7.382325 5.293759 8.070430 42 H 5.429504 6.110392 7.492332 5.537633 8.259732 6 7 8 9 10 6 C 0.000000 7 C 1.387905 0.000000 8 O 4.374010 5.522159 0.000000 9 Si 5.024510 6.304604 1.568978 0.000000 10 H 4.424319 5.214045 1.953851 3.063013 0.000000 11 C 4.969510 5.504327 3.134882 4.696159 2.667382 12 C 5.392202 5.536124 4.427343 5.731242 2.686148 13 C 4.297922 5.633133 2.903114 1.888972 4.110225 14 C 4.512274 5.873976 3.773012 2.882858 5.232868 15 C 4.158971 5.338048 3.689715 2.867570 4.289465 16 C 4.610252 5.854101 4.995930 4.185392 6.251203 17 C 4.262510 5.312354 4.932821 4.175254 5.481113 18 C 4.490022 5.578659 5.481534 4.702988 6.359150 19 H 5.050860 6.425272 3.816363 2.995888 5.537618 20 H 4.471575 5.521253 3.667054 2.970881 3.817347 21 H 5.200052 6.386951 5.793794 5.030352 7.166510 22 H 4.638487 5.475213 5.694851 5.014325 5.935007 23 H 5.007144 5.929550 6.526981 5.786048 7.330931 24 H 6.126238 6.388339 4.526430 5.673247 2.688657 25 H 5.297811 5.213163 5.121434 6.337073 3.319002 26 C 6.258083 6.594954 4.397762 5.895663 3.507146 27 C 6.146420 6.209970 5.114270 6.575729 3.728625 28 H 2.144597 1.082580 6.480953 7.152813 6.267349 29 H 3.863678 3.380198 5.387801 6.650458 4.110514 30 H 2.165166 3.401791 2.223235 2.957835 2.749136 31 H 6.887209 7.163686 5.172153 6.684688 4.520678 32 H 6.916864 7.370619 4.393696 5.759054 3.493083 33 H 5.867146 5.738155 5.574807 7.082153 4.315911 34 H 4.593225 5.011440 3.662255 5.214601 3.428690 35 H 5.264751 6.022032 2.558628 4.050840 2.716425 36 H 3.389795 2.148762 6.750732 7.781447 5.902240 37 H 1.082318 2.148811 4.660189 5.027823 5.066971 38 H 7.177787 7.175262 6.019355 7.429495 4.544138 39 O 6.060017 7.225044 2.670479 1.666748 3.263422 40 H 6.735777 7.936410 3.516373 2.243400 4.217810 41 O 6.229110 7.567511 2.724931 1.664729 4.493276 42 H 6.549988 7.848340 2.775301 2.221621 4.565412 11 12 13 14 15 11 C 0.000000 12 C 2.721589 0.000000 13 C 5.833734 6.646210 0.000000 14 C 6.533716 7.679383 1.397732 0.000000 15 C 6.365805 6.625068 1.398721 2.388086 0.000000 16 C 7.574210 8.548755 2.432873 1.389988 2.767008 17 C 7.428265 7.609758 2.434697 2.769780 1.389442 18 C 7.978398 8.519093 2.816198 2.406852 2.404919 19 H 6.494361 7.987098 2.144782 1.084450 3.373638 20 H 6.186373 6.063439 2.147539 3.375087 1.085474 21 H 8.256140 9.419594 3.410483 2.148586 3.850597 22 H 8.013805 7.850830 3.412223 3.853379 2.148449 23 H 8.905784 9.368480 3.899442 3.390084 3.388342 24 H 3.264819 1.092112 6.748965 7.897285 6.703827 25 H 3.618895 1.087921 7.006249 8.043373 6.786312 26 C 1.535813 2.462883 7.175978 7.979809 7.616370 27 C 2.475386 1.535569 7.633747 8.532359 7.808802 28 H 6.542485 6.577534 6.276808 6.354980 5.915669 29 H 3.871671 2.771740 6.876815 7.615796 6.668637 30 H 3.696177 4.590534 2.800691 3.370418 3.133026 31 H 2.176309 3.433185 7.973232 8.661490 8.507644 32 H 2.161297 2.772079 7.234514 8.131468 7.698236 33 H 2.787412 2.165598 7.954875 8.741214 8.109227 34 H 1.091740 3.313888 6.105672 6.621405 6.654973 35 H 1.088177 3.562814 5.379006 6.022594 6.109698 36 H 5.815129 5.182860 7.424451 7.857805 7.050504 37 H 5.725888 6.357697 3.967882 3.894588 3.875426 38 H 3.444041 2.178186 8.567710 9.523622 8.701852 39 O 5.443340 5.833528 2.833720 4.071531 3.208881 40 H 6.377265 6.769963 3.053870 4.170592 3.390538 41 O 5.579651 7.069850 2.785808 3.134534 4.046250 42 H 5.229243 6.978740 3.586006 3.871515 4.859749 16 17 18 19 20 16 C 0.000000 17 C 2.400542 0.000000 18 C 1.388977 1.388944 0.000000 19 H 2.142308 3.854150 3.385644 0.000000 20 H 3.852414 2.140377 3.383685 4.275050 0.000000 21 H 1.083617 3.383382 2.145670 2.466097 4.935994 22 H 3.383962 1.083616 2.146540 4.937740 2.463086 23 H 2.148867 2.148545 1.083250 4.280681 4.278456 24 H 8.837483 7.782899 8.788330 8.213880 6.020828 25 H 8.772198 7.628830 8.585973 8.464638 6.184112 26 C 9.041661 8.719994 9.379659 7.953356 7.285390 27 C 9.459631 8.808071 9.586914 8.681438 7.359517 28 H 6.109934 5.648304 5.750984 6.929565 6.190411 29 H 8.109370 7.221257 7.927173 8.043303 6.358250 30 H 4.101122 3.906915 4.334913 3.756738 3.366298 31 H 9.724918 9.586473 10.152083 8.535304 8.251378 32 H 9.280242 8.900309 9.629264 8.087359 7.287313 33 H 9.567369 8.989460 9.683148 8.895778 7.747488 34 H 7.550303 7.578979 7.990215 6.549951 6.607862 35 H 7.176827 7.249780 7.726527 5.852211 6.009982 36 H 7.944617 7.141675 7.598172 8.386486 6.980710 37 H 3.759460 3.739062 3.679759 4.460301 4.427204 38 H 10.471959 9.725624 10.566100 9.676851 8.172509 39 O 5.211298 4.566230 5.416091 4.374583 2.812687 40 H 5.237144 4.637683 5.433795 4.470842 3.074968 41 O 4.499195 5.179714 5.366277 2.716260 4.371954 42 H 5.245081 6.015646 6.178163 3.304083 5.135834 21 22 23 24 25 21 H 0.000000 22 H 4.280288 0.000000 23 H 2.474438 2.475345 0.000000 24 H 9.761599 7.999975 9.679075 0.000000 25 H 9.658333 7.733504 9.352340 1.757607 0.000000 26 C 9.759626 9.220510 10.309273 2.842853 3.435162 27 C 10.240588 9.143269 10.446218 2.173732 2.222118 28 H 6.520752 5.728345 5.909085 7.435851 6.190847 29 H 8.851967 7.351124 8.550041 3.776729 2.233807 30 H 4.874614 4.579117 5.220301 5.076945 4.889136 31 H 10.366763 10.131730 11.069379 3.861142 4.310369 32 H 10.041186 9.405656 10.607512 2.717665 3.828831 33 H 10.289171 9.310980 10.477294 3.060849 2.473365 34 H 8.136339 8.181203 8.850533 4.075984 4.012821 35 H 7.825600 7.942411 8.705684 3.882640 4.512678 36 H 8.523782 7.142586 7.938836 6.138829 4.569534 37 H 4.244670 4.210233 4.116945 7.028180 6.314837 38 H 11.277199 10.012283 11.429364 2.440895 2.681465 39 O 6.155924 5.161713 6.461150 5.484192 6.391432 40 H 6.147236 5.218544 6.442461 6.381373 7.301034 41 O 5.087527 6.133569 6.411318 6.993765 7.787032 42 H 5.758285 6.972707 7.219762 6.913240 7.790196 26 27 28 29 30 26 C 0.000000 27 C 1.532109 0.000000 28 H 7.632281 7.222570 0.000000 29 H 4.231498 3.272568 4.270105 0.000000 30 H 5.116646 5.392416 4.297946 4.294963 0.000000 31 H 1.089364 2.185549 8.154360 4.844988 5.851042 32 H 1.092288 2.158229 8.433698 5.033079 5.524924 33 H 2.159761 1.093232 6.684730 2.745440 5.467660 34 H 2.186683 2.897501 5.985668 3.653714 3.691151 35 H 2.236092 3.435452 7.042432 4.828477 3.648460 36 H 6.470074 5.665665 2.472443 2.453603 4.956365 37 H 7.105643 7.122121 2.476143 4.945989 2.487722 38 H 2.188063 1.089359 8.167784 4.046592 6.429623 39 O 6.349095 6.867421 8.099570 7.165198 4.110839 40 H 7.282217 7.817928 8.754093 8.067014 4.854760 41 O 6.762711 7.700536 8.353842 8.059036 4.214693 42 H 6.346650 7.430624 8.675367 8.101381 4.491903 31 32 33 34 35 31 H 0.000000 32 H 1.759941 0.000000 33 H 2.469321 3.055454 0.000000 34 H 2.439793 3.060547 2.785525 0.000000 35 H 2.734915 2.455595 3.852593 1.772098 0.000000 36 H 6.953535 7.343157 4.974721 5.300598 6.631590 37 H 7.715313 7.714773 6.879098 5.352037 5.858675 38 H 2.602946 2.469629 1.761282 3.911101 4.309526 39 O 7.257190 5.991668 7.546012 6.176553 4.899111 40 H 8.174273 6.886259 8.505230 7.094800 5.784388 41 O 7.387054 6.551741 8.214832 6.039399 4.701059 42 H 6.869794 6.105243 7.957311 5.694239 4.251109 36 37 38 39 40 36 H 0.000000 37 H 4.286559 0.000000 38 H 6.440142 8.168736 0.000000 39 O 8.497679 6.161885 7.558833 0.000000 40 H 9.300407 6.722066 8.488691 0.959905 0.000000 41 O 9.149590 6.069314 8.534141 2.688859 2.815636 42 H 9.326251 6.473108 8.237498 3.242145 3.489409 41 42 41 O 0.000000 42 H 0.959658 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3532745 0.1852522 0.1358917 Leave Link 202 at Wed Feb 28 06:42:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1968.1639203318 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030173104 Hartrees. Nuclear repulsion after empirical dispersion term = 1968.1609030214 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3665 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.70D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 407.158 Ang**2 GePol: Cavity volume = 510.000 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155574709 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1968.1453455505 Hartrees. Leave Link 301 at Wed Feb 28 06:42:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43590 LenP2D= 93715. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 06:42:47 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 06:42:47 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 0.000029 -0.000037 Rot= 1.000000 0.000003 0.000000 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46476694341 Leave Link 401 at Wed Feb 28 06:42:55 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3344. Iteration 1 A*A^-1 deviation from orthogonality is 7.22D-15 for 1934 402. Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 4.45D-12 for 3548 1927. E= -1478.98137354073 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98137354073 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=2.83D-03 OVMax= 2.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 1.00D+00 E= -1478.98142097468 Delta-E= -0.000047433943 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98142097468 IErMin= 2 ErrMin= 2.51D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.824D-01 0.108D+01 Coeff: -0.824D-01 0.108D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=4.15D-04 DE=-4.74D-05 OVMax= 6.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 1.13D+00 E= -1478.98142318275 Delta-E= -0.000002208075 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98142318275 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.418D+00 0.637D+00 Coeff: -0.546D-01 0.418D+00 0.637D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=6.81D-05 DE=-2.21D-06 OVMax= 1.98D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 1.14D+00 9.24D-01 E= -1478.98142361471 Delta-E= -0.000000431959 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98142361471 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.219D-01 0.291D+00 0.699D+00 Coeff: -0.123D-01 0.219D-01 0.291D+00 0.699D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=4.60D-05 DE=-4.32D-07 OVMax= 9.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.15D+00 1.01D+00 9.20D-01 E= -1478.98142369767 Delta-E= -0.000000082962 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98142369767 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 8.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-03-0.406D-01 0.636D-01 0.323D+00 0.653D+00 Coeff: 0.702D-03-0.406D-01 0.636D-01 0.323D+00 0.653D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=2.20D-05 DE=-8.30D-08 OVMax= 2.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.15D+00 1.03D+00 1.03D+00 8.36D-01 E= -1478.98142370775 Delta-E= -0.000000010077 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98142370775 IErMin= 6 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.202D-01-0.134D-02 0.675D-01 0.284D+00 0.668D+00 Coeff: 0.149D-02-0.202D-01-0.134D-02 0.675D-01 0.284D+00 0.668D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=5.91D-06 DE=-1.01D-08 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.15D+00 1.04D+00 1.03D+00 9.24D-01 CP: 9.84D-01 E= -1478.98142370878 Delta-E= -0.000000001032 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98142370878 IErMin= 7 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 9.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.307D-02-0.684D-02-0.103D-01 0.276D-01 0.230D+00 Coeff-Com: 0.762D+00 Coeff: 0.477D-03-0.307D-02-0.684D-02-0.103D-01 0.276D-01 0.230D+00 Coeff: 0.762D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=2.03D-06 DE=-1.03D-09 OVMax= 4.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.15D+00 1.04D+00 1.04D+00 9.41D-01 CP: 1.11D+00 1.09D+00 E= -1478.98142370878 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98142370878 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-05 0.157D-02-0.318D-02-0.154D-01-0.290D-01 0.176D-01 Coeff-Com: 0.375D+00 0.653D+00 Coeff: 0.591D-05 0.157D-02-0.318D-02-0.154D-01-0.290D-01 0.176D-01 Coeff: 0.375D+00 0.653D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=8.30D-07 DE=-1.82D-12 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.40D-09 CP: 1.00D+00 1.15D+00 1.04D+00 1.05D+00 9.54D-01 CP: 1.13D+00 1.20D+00 9.47D-01 E= -1478.98142370879 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98142370879 IErMin= 9 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.952D-03-0.345D-03-0.455D-02-0.146D-01-0.209D-01 Coeff-Com: 0.539D-01 0.259D+00 0.727D+00 Coeff: -0.494D-04 0.952D-03-0.345D-03-0.455D-02-0.146D-01-0.209D-01 Coeff: 0.539D-01 0.259D+00 0.727D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=2.55D-07 DE=-8.19D-12 OVMax= 4.66D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98142371 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0036 KE= 1.473715200932D+03 PE=-7.416588260370D+03 EE= 2.495746290179D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.76 (included in total energy above) Leave Link 502 at Wed Feb 28 06:59:23 2018, MaxMem= 3087007744 cpu: 11781.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 06:59:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53860912D+02 Leave Link 801 at Wed Feb 28 06:59:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 06:59:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 06:59:24 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 06:59:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 06:59:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43590 LenP2D= 93715. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 06:59:47 2018, MaxMem= 3087007744 cpu: 265.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 06:59:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:04:03 2018, MaxMem= 3087007744 cpu: 3073.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.46102094D+00-1.19585661D+00 4.35950945D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030990 0.001323816 -0.000334166 2 6 -0.000209732 0.000271201 -0.000127446 3 6 -0.000175531 0.000165156 -0.000174544 4 6 -0.000180212 0.000138281 -0.000062950 5 6 -0.000104329 0.000000982 -0.000178882 6 6 -0.000100668 0.000015033 -0.000063217 7 6 -0.000069021 -0.000037007 -0.000113592 8 8 0.000185492 -0.000681333 0.000716051 9 14 0.000592098 -0.000773613 0.000389812 10 1 0.000154776 0.000153390 -0.000018561 11 6 -0.000715368 0.000783835 -0.000583212 12 6 0.000396120 -0.000323406 0.000316779 13 6 0.000063891 -0.000080763 0.000041354 14 6 0.000024701 -0.000026232 0.000049241 15 6 0.000018548 -0.000032166 -0.000004718 16 6 -0.000009503 0.000030404 0.000024101 17 6 -0.000011958 0.000026473 -0.000027323 18 6 -0.000011776 0.000047207 -0.000004599 19 1 0.000003126 -0.000004321 0.000006999 20 1 0.000002345 -0.000004677 -0.000001414 21 1 -0.000001986 0.000004569 0.000002464 22 1 -0.000002333 0.000004131 -0.000004953 23 1 -0.000001778 0.000006665 -0.000001454 24 1 0.000070770 -0.000020696 0.000032923 25 1 0.000042538 -0.000053874 0.000032333 26 6 -0.000370404 0.000135365 -0.000117176 27 6 -0.000139208 -0.000509522 0.000252073 28 1 -0.000001776 -0.000011147 -0.000009669 29 1 -0.000016049 0.000016195 -0.000014888 30 1 -0.000015181 0.000008244 -0.000002309 31 1 -0.000074546 0.000006584 -0.000000759 32 1 0.000022931 0.000015216 -0.000009473 33 1 -0.000049727 -0.000062021 0.000015235 34 1 -0.000126202 0.000067636 -0.000062452 35 1 -0.000039674 0.000125569 -0.000067556 36 1 -0.000005937 -0.000006875 -0.000019852 37 1 -0.000006703 -0.000004678 -0.000001814 38 1 0.000001677 -0.000067952 0.000036490 39 8 0.000573682 -0.000516508 0.000121818 40 1 0.000039352 -0.000050435 -0.000023420 41 8 0.000217214 -0.000053275 -0.000036121 42 1 -0.000000646 -0.000025455 0.000028847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323816 RMS 0.000243815 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:04:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 300 Point Number: 6 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012887 -0.449140 -1.034928 2 6 1.905428 -0.491105 0.754861 3 6 3.059231 -0.574442 1.534531 4 6 0.645221 -0.483003 1.352568 5 6 2.951328 -0.637546 2.914818 6 6 0.551618 -0.541428 2.735801 7 6 1.698245 -0.616149 3.514225 8 8 -0.714220 -0.425299 -1.449426 9 14 -2.013256 0.454382 -1.468422 10 1 1.048201 0.411380 -1.556071 11 6 1.914014 -2.101481 -1.781514 12 6 3.693864 -0.049020 -1.618469 13 6 -2.600777 0.986890 0.246066 14 6 -3.528951 0.237241 0.974197 15 6 -2.052746 2.111599 0.871457 16 6 -3.893289 0.589448 2.268521 17 6 -2.408042 2.472528 2.165305 18 6 -3.331342 1.709215 2.868182 19 1 -3.981973 -0.632419 0.511063 20 1 -1.336111 2.720558 0.329370 21 1 -4.620195 -0.005213 2.809088 22 1 -1.969518 3.350499 2.624749 23 1 -3.615993 1.989264 3.875147 24 1 3.568890 0.628343 -2.465976 25 1 4.295851 0.467454 -0.873863 26 6 3.113878 -2.164635 -2.738102 27 6 4.266820 -1.394881 -2.085751 28 1 1.617688 -0.658488 4.592972 29 1 4.041210 -0.588732 1.077937 30 1 -0.236260 -0.436702 0.721794 31 1 3.385560 -3.197750 -2.951586 32 1 2.849437 -1.690977 -3.686159 33 1 4.641594 -1.956215 -1.225749 34 1 2.008182 -2.827948 -0.972023 35 1 0.934256 -2.214736 -2.241269 36 1 3.845392 -0.699154 3.521220 37 1 -0.425575 -0.523840 3.200771 38 1 5.100255 -1.247683 -2.771623 39 8 -1.771002 1.869050 -2.315816 40 1 -2.565995 2.384785 -2.468856 41 8 -3.354613 -0.294232 -2.110028 42 1 -3.134112 -1.053054 -2.654559 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 0.66862 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. Point Number 7 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:04:03 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012917 -0.445815 -1.035768 2 6 0 1.904061 -0.489350 0.754013 3 6 0 3.058095 -0.573358 1.533383 4 6 0 0.644059 -0.482097 1.352152 5 6 0 2.950639 -0.637536 2.913660 6 6 0 0.550961 -0.541335 2.735385 7 6 0 1.697784 -0.616404 3.513483 8 8 0 -0.713260 -0.428550 -1.445940 9 14 0 -2.011541 0.452212 -1.467311 10 1 0 1.059180 0.424572 -1.558200 11 6 0 1.909297 -2.096327 -1.785355 12 6 0 3.696338 -0.051073 -1.616436 13 6 0 -2.600339 0.986339 0.246355 14 6 0 -3.528769 0.237046 0.974531 15 6 0 -2.052602 2.111364 0.871433 16 6 0 -3.893353 0.589647 2.268676 17 6 0 -2.408121 2.472702 2.165118 18 6 0 -3.331437 1.709540 2.868137 19 1 0 -3.981698 -0.632789 0.511622 20 1 0 -1.335896 2.720163 0.329258 21 1 0 -4.620364 -0.004846 2.809290 22 1 0 -1.969706 3.350841 2.624349 23 1 0 -3.616170 1.989831 3.875012 24 1 0 3.574323 0.627059 -2.463791 25 1 0 4.299224 0.463431 -0.871237 26 6 0 3.111430 -2.163709 -2.738858 27 6 0 4.265837 -1.398194 -2.084032 28 1 0 1.617541 -0.659389 4.592230 29 1 0 4.040017 -0.587439 1.076748 30 1 0 -0.237495 -0.436044 0.721529 31 1 0 3.379830 -3.197820 -2.951656 32 1 0 2.850973 -1.689217 -3.687585 33 1 0 4.637744 -1.961441 -1.224043 34 1 0 1.998362 -2.823626 -0.975987 35 1 0 0.930004 -2.205134 -2.247101 36 1 0 3.844933 -0.699686 3.519665 37 1 0 -0.426119 -0.524212 3.200615 38 1 0 5.100648 -1.252933 -2.768655 39 8 0 -1.768053 1.866487 -2.315221 40 1 0 -2.563216 2.381213 -2.470784 41 8 0 -3.353451 -0.294586 -2.110156 42 1 0 -3.133871 -1.055187 -2.652549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793616 0.000000 3 C 2.776545 1.395088 0.000000 4 C 2.752681 1.394786 2.422549 0.000000 5 C 4.063749 2.404445 1.385940 2.789763 0.000000 6 C 4.045742 2.399879 2.780568 1.387627 2.408213 7 C 4.563342 2.770084 2.402726 2.408262 1.389200 8 O 2.756914 3.419628 4.808374 3.110386 5.698591 9 Si 4.145955 4.599212 5.979730 3.984284 6.708478 10 H 1.392883 2.625911 3.814370 3.076447 4.970234 11 C 1.815712 3.005128 3.827950 3.748402 5.029235 12 C 1.823980 3.003892 3.255993 4.279568 4.628366 13 C 4.997703 4.767074 6.008908 3.728970 6.369054 14 C 5.934465 5.485610 6.660019 4.251148 6.819665 15 C 5.167690 4.736315 5.810777 3.772149 6.062966 16 C 6.846572 6.088386 7.086315 4.751500 6.982994 17 C 6.189426 5.418476 6.289443 4.325224 6.241010 18 C 6.960470 6.059297 6.915151 4.786027 6.706364 19 H 6.193931 5.892495 7.113805 4.703917 7.336696 20 H 4.806377 4.580252 5.621775 3.901411 6.027243 21 H 7.679800 6.857625 7.804478 5.483171 7.598109 22 H 6.608505 5.766394 6.470574 4.810579 6.340398 23 H 7.857146 6.808812 7.523229 5.533968 7.137943 24 H 2.372403 3.793469 4.205341 4.937418 5.559241 25 H 2.465968 3.047299 2.897849 4.381519 4.166083 26 C 2.656767 4.057261 4.558959 5.064791 5.857134 27 C 2.661116 3.802432 3.901883 5.075813 5.223531 28 H 5.645910 3.852651 3.382181 3.387802 2.143648 29 H 2.931197 2.162426 1.082998 3.408735 2.136235 30 H 2.855265 2.142466 3.396893 1.084871 3.874304 31 H 3.621134 4.821378 5.206428 5.777747 6.414140 32 H 3.046395 4.697246 5.342898 5.632634 6.685238 33 H 3.036822 3.681410 3.467775 4.977425 4.660432 34 H 2.378607 2.906999 3.533226 3.568912 4.562365 35 H 2.394834 3.591572 4.635033 4.000656 5.759668 36 H 4.916574 3.385271 2.140184 3.871828 1.082066 37 H 4.888965 3.378878 3.862878 2.136321 3.390822 38 H 3.631587 4.817719 4.810549 6.118531 6.106550 39 O 4.612968 5.334284 6.637493 4.978329 7.475117 40 H 5.567077 6.212569 7.507462 5.753260 8.276937 41 O 5.474951 5.990229 7.379772 5.291770 8.068327 42 H 5.429064 6.107831 7.489635 5.535235 8.257019 6 7 8 9 10 6 C 0.000000 7 C 1.387903 0.000000 8 O 4.369720 5.517635 0.000000 9 Si 5.021574 6.301534 1.568990 0.000000 10 H 4.430140 5.216648 1.970269 3.072190 0.000000 11 C 4.969927 5.505688 3.126418 4.687128 2.670062 12 C 5.391854 5.534426 4.429007 5.731964 2.680342 13 C 4.296481 5.631765 2.902902 1.889080 4.118747 14 C 4.511172 5.872947 3.772106 2.882858 5.243965 15 C 4.158084 5.337278 3.689880 2.867786 4.293200 16 C 4.609648 5.853624 4.994806 4.185416 6.260975 17 C 4.262135 5.312168 4.932500 4.175428 5.484534 18 C 4.489663 5.578490 5.480652 4.703096 6.365620 19 H 5.049602 6.424014 3.815292 2.995818 5.550913 20 H 4.470688 5.520433 3.667887 2.971154 3.816887 21 H 5.199604 6.386618 5.792406 5.030326 7.177506 22 H 4.638440 5.475407 5.694709 5.014527 5.935564 23 H 5.007048 5.929694 6.525947 5.786149 7.336806 24 H 6.126768 6.387127 4.531412 5.676743 2.680865 25 H 5.297806 5.211458 5.123564 6.338863 3.312297 26 C 6.257431 6.594264 4.394390 5.891070 3.507832 27 C 6.145022 6.207920 5.112610 6.573418 3.725806 28 H 2.144622 1.082582 6.476528 7.150100 6.270131 29 H 3.863511 3.380025 5.383572 6.646387 4.105181 30 H 2.165263 3.401888 2.219083 2.954193 2.760288 31 H 6.884900 7.161774 5.166181 6.677791 4.522042 32 H 6.918254 7.371306 4.395226 5.758418 3.494697 33 H 5.864773 5.735559 5.570659 7.077986 4.314029 34 H 4.591090 5.011738 3.648307 5.201138 3.431010 35 H 5.266599 6.024772 2.549201 4.040080 2.721511 36 H 3.389753 2.148772 6.745952 7.777858 5.899923 37 H 1.082320 2.148802 4.656402 5.025585 5.074705 38 H 7.176384 7.172859 6.019195 7.428610 4.540120 39 O 6.056736 7.221535 2.671223 1.666857 3.262736 40 H 6.733764 7.934311 3.516733 2.243290 4.216990 41 O 6.227728 7.565968 2.725755 1.664837 4.504793 42 H 6.547661 7.845851 2.776317 2.221861 4.579188 11 12 13 14 15 11 C 0.000000 12 C 2.721234 0.000000 13 C 5.828164 6.647883 0.000000 14 C 6.529484 7.681034 1.397735 0.000000 15 C 6.360804 6.626909 1.398721 2.388047 0.000000 16 C 7.571022 8.550322 2.432906 1.389986 2.766998 17 C 7.424444 7.611439 2.434723 2.769748 1.389453 18 C 7.975269 8.520608 2.816251 2.406849 2.404934 19 H 6.490137 7.988696 2.144784 1.084455 3.373612 20 H 6.180732 6.065381 2.147518 3.375047 1.085476 21 H 8.253577 9.421078 3.410511 2.148589 3.850589 22 H 8.010231 7.852473 3.412247 3.853349 2.148462 23 H 8.903214 9.369848 3.899495 3.390086 3.388363 24 H 3.263345 1.092136 6.752808 7.901144 6.707396 25 H 3.619354 1.087891 7.009024 8.045842 6.789571 26 C 1.535849 2.462759 7.173465 7.977789 7.614307 27 C 2.475860 1.535484 7.632895 8.531395 7.808614 28 H 6.543968 6.575635 6.275792 6.354199 5.915348 29 H 3.874061 2.767498 6.874639 7.614246 6.666761 30 H 3.694553 4.592311 2.798571 3.368908 3.131512 31 H 2.176238 3.432930 7.968493 8.656904 8.503809 32 H 2.161243 2.772692 7.235419 8.133076 7.698968 33 H 2.788851 2.165578 7.952442 8.738364 8.107989 34 H 1.091775 3.313661 6.095737 6.612217 6.646608 35 H 1.088146 3.562348 5.372722 6.018622 6.103552 36 H 5.817262 5.179026 7.422855 7.856631 7.049542 37 H 5.725873 6.357868 3.966946 3.893765 3.875151 38 H 3.444258 2.178111 8.567953 9.523566 8.702742 39 O 5.432086 5.833087 2.833555 4.071568 3.208691 40 H 6.365654 6.769633 3.054488 4.171324 3.391750 41 O 5.572099 7.071251 2.785874 3.135070 4.046070 42 H 5.222024 6.980940 3.585545 3.870597 4.859490 16 17 18 19 20 16 C 0.000000 17 C 2.400528 0.000000 18 C 1.388980 1.388943 0.000000 19 H 2.142287 3.854124 3.385633 0.000000 20 H 3.852406 2.140394 3.383704 4.275023 0.000000 21 H 1.083619 3.383374 2.145674 2.466067 4.935987 22 H 3.383950 1.083619 2.146535 4.937716 2.463111 23 H 2.148874 2.148554 1.083251 4.280670 4.278482 24 H 8.841031 7.786067 8.791515 8.217893 6.024322 25 H 8.774582 7.631848 8.588521 8.466857 6.187778 26 C 9.040097 8.718414 9.378219 7.951214 7.283148 27 C 9.458856 8.807999 9.586479 8.680156 7.359637 28 H 6.109741 5.648613 5.751235 6.928459 6.190081 29 H 8.108303 7.219938 7.926129 8.041725 6.356054 30 H 4.100122 3.905941 4.334044 3.755240 3.364819 31 H 9.720903 9.583141 10.148561 8.530286 8.247726 32 H 9.282036 8.901336 9.630744 8.089177 7.287491 33 H 9.564870 8.988451 9.681420 8.892280 7.746905 34 H 7.542584 7.571971 7.983336 6.540174 6.599587 35 H 7.174107 7.245199 7.723355 5.848730 6.002539 36 H 7.944081 7.141396 7.597970 8.385044 6.979617 37 H 3.759110 3.739263 3.679819 4.459218 4.427004 38 H 10.471956 9.726463 10.566443 9.676457 8.173839 39 O 5.211462 4.566248 5.416272 4.374660 2.812258 40 H 5.238460 4.639398 5.435567 4.471135 3.075945 41 O 4.499726 5.179720 5.366602 2.717131 4.371497 42 H 5.244116 6.015200 6.177437 3.302910 5.135870 21 22 23 24 25 21 H 0.000000 22 H 4.280283 0.000000 23 H 2.474450 2.475349 0.000000 24 H 9.765120 8.002776 9.681981 0.000000 25 H 9.660466 7.736649 9.354690 1.757409 0.000000 26 C 9.758241 9.219122 10.308044 2.842238 3.435219 27 C 10.239658 9.143533 10.445811 2.173490 2.222079 28 H 6.520640 5.729122 5.909695 7.434472 6.188830 29 H 8.851176 7.349959 8.549257 3.771909 2.228489 30 H 4.873830 4.578404 5.219652 5.080001 4.891603 31 H 10.362755 10.128886 11.066125 3.860769 4.310242 32 H 10.043275 9.406469 10.609063 2.717728 3.829249 33 H 10.286331 9.310685 10.475686 3.060747 2.473676 34 H 8.129046 8.175087 8.844464 4.074854 4.013686 35 H 7.823998 7.937771 8.703200 3.880811 4.512857 36 H 8.523420 7.142716 7.939006 6.134756 4.565002 37 H 4.244357 4.210794 4.117238 7.029542 6.315400 38 H 11.276935 10.013448 11.429643 2.440693 2.681116 39 O 6.156150 5.161718 6.461404 5.486277 6.392613 40 H 6.148522 5.220424 6.444457 6.383298 7.302707 41 O 5.088219 6.133468 6.411694 6.997753 7.789284 42 H 5.757132 6.972376 7.218989 6.918485 7.792956 26 27 28 29 30 26 C 0.000000 27 C 1.532145 0.000000 28 H 7.631484 7.220235 0.000000 29 H 4.231519 3.270910 4.269916 0.000000 30 H 5.116093 5.392301 4.298066 4.294905 0.000000 31 H 1.089361 2.185506 8.152270 4.845408 5.848482 32 H 1.092274 2.158221 8.434290 5.032556 5.527148 33 H 2.159911 1.093226 6.681766 2.745687 5.466264 34 H 2.186807 2.898459 5.986150 3.658225 3.685264 35 H 2.236551 3.435918 7.045459 4.830848 3.647670 36 H 6.469197 5.662729 2.472508 2.453263 4.956339 37 H 7.104896 7.120800 2.476168 4.945824 2.487815 38 H 2.188010 1.089366 8.164984 4.044125 6.429966 39 O 6.342815 6.864359 8.096616 7.159671 4.106837 40 H 7.275286 7.814696 8.752723 8.062293 4.851472 41 O 6.758963 7.698844 8.352594 8.056395 4.212794 42 H 6.343504 7.429438 8.672912 8.098834 4.489625 31 32 33 34 35 31 H 0.000000 32 H 1.759876 0.000000 33 H 2.468932 3.055438 0.000000 34 H 2.439619 3.060489 2.787693 0.000000 35 H 2.735594 2.455868 3.854007 1.771907 0.000000 36 H 6.952337 7.342451 4.972257 5.303945 6.634665 37 H 7.712579 7.716468 6.876477 5.348778 5.860220 38 H 2.603323 2.468970 1.761275 3.912149 4.309638 39 O 7.249342 5.988473 7.541746 6.162515 4.884900 40 H 8.165577 6.882038 8.500990 7.080450 5.769505 41 O 7.380649 6.551958 8.211139 6.026964 4.692221 42 H 6.863573 6.106688 7.953611 5.681378 4.242858 36 37 38 39 40 36 H 0.000000 37 H 4.286545 0.000000 38 H 6.436294 8.167519 0.000000 39 O 8.493336 6.159601 7.557475 0.000000 40 H 9.297408 6.721120 8.487082 0.959910 0.000000 41 O 9.147444 6.068468 8.533689 2.688080 2.813258 42 H 9.323428 6.470965 8.237711 3.242750 3.488199 41 42 41 O 0.000000 42 H 0.959646 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3534750 0.1853472 0.1359619 Leave Link 202 at Wed Feb 28 07:04:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1968.4723555622 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030177526 Hartrees. Nuclear repulsion after empirical dispersion term = 1968.4693378096 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3666 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 407.022 Ang**2 GePol: Cavity volume = 509.916 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155491556 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1968.4537886540 Hartrees. Leave Link 301 at Wed Feb 28 07:04:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43594 LenP2D= 93718. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:04:07 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:04:08 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000028 -0.000038 Rot= 1.000000 0.000002 0.000001 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46491577189 Leave Link 401 at Wed Feb 28 07:04:16 2018, MaxMem= 3087007744 cpu: 95.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 2315 96. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2363. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-12 for 3524 1930. E= -1478.98146292582 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98146292582 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.72D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 E= -1478.98150623170 Delta-E= -0.000043305888 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98150623170 IErMin= 2 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-01 0.108D+01 Coeff: -0.848D-01 0.108D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=3.93D-04 DE=-4.33D-05 OVMax= 5.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.13D+00 E= -1478.98150822600 Delta-E= -0.000001994292 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98150822600 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.414D+00 0.640D+00 Coeff: -0.547D-01 0.414D+00 0.640D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=5.41D-05 DE=-1.99D-06 OVMax= 1.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.14D+00 9.18D-01 E= -1478.98150861027 Delta-E= -0.000000384276 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98150861027 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.167D-01 0.284D+00 0.710D+00 Coeff: -0.113D-01 0.167D-01 0.284D+00 0.710D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=3.43D-05 DE=-3.84D-07 OVMax= 9.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.14D+00 1.00D+00 9.48D-01 E= -1478.98150868145 Delta-E= -0.000000071177 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98150868145 IErMin= 5 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 6.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-03-0.403D-01 0.634D-01 0.328D+00 0.648D+00 Coeff: 0.846D-03-0.403D-01 0.634D-01 0.328D+00 0.648D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.70D-05 DE=-7.12D-08 OVMax= 2.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.15D+00 1.02D+00 1.04D+00 8.47D-01 E= -1478.98150869020 Delta-E= -0.000000008750 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98150869020 IErMin= 6 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 8.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.196D-01-0.352D-03 0.697D-01 0.282D+00 0.666D+00 Coeff: 0.146D-02-0.196D-01-0.352D-03 0.697D-01 0.282D+00 0.666D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.27D-08 MaxDP=5.40D-06 DE=-8.75D-09 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.15D+00 1.03D+00 1.05D+00 9.39D-01 CP: 9.84D-01 E= -1478.98150869114 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98150869114 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 8.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03-0.284D-02-0.656D-02-0.108D-01 0.257D-01 0.230D+00 Coeff-Com: 0.764D+00 Coeff: 0.451D-03-0.284D-02-0.656D-02-0.108D-01 0.257D-01 0.230D+00 Coeff: 0.764D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.90D-06 DE=-9.46D-10 OVMax= 3.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.15D+00 1.03D+00 1.06D+00 9.57D-01 CP: 1.12D+00 1.08D+00 E= -1478.98150869103 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98150869114 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 6.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-06 0.160D-02-0.322D-02-0.161D-01-0.297D-01 0.187D-01 Coeff-Com: 0.383D+00 0.646D+00 Coeff: -0.463D-06 0.160D-02-0.322D-02-0.161D-01-0.297D-01 0.187D-01 Coeff: 0.383D+00 0.646D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=8.62D-07 DE= 1.16D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.05D-09 CP: 1.00D+00 1.15D+00 1.03D+00 1.06D+00 9.71D-01 CP: 1.14D+00 1.20D+00 9.24D-01 E= -1478.98150869113 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1478.98150869114 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04 0.936D-03-0.388D-03-0.479D-02-0.146D-01-0.206D-01 Coeff-Com: 0.575D-01 0.258D+00 0.724D+00 Coeff: -0.485D-04 0.936D-03-0.388D-03-0.479D-02-0.146D-01-0.206D-01 Coeff: 0.575D-01 0.258D+00 0.724D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=2.37D-07 DE=-1.04D-10 OVMax= 4.05D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98150869 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473712560668D+03 PE=-7.417201684746D+03 EE= 2.496053826733D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.76 (included in total energy above) Leave Link 502 at Wed Feb 28 07:20:37 2018, MaxMem= 3087007744 cpu: 11713.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:20:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52950409D+02 Leave Link 801 at Wed Feb 28 07:20:37 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:20:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:20:38 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:20:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:20:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43594 LenP2D= 93718. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 367 Leave Link 701 at Wed Feb 28 07:21:00 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:21:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:25:17 2018, MaxMem= 3087007744 cpu: 3069.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.46512923D+00-1.19456115D+00 4.31840674D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000046189 0.001377940 -0.000366396 2 6 -0.000213416 0.000276445 -0.000134169 3 6 -0.000179420 0.000171741 -0.000179638 4 6 -0.000181058 0.000142813 -0.000065476 5 6 -0.000109494 0.000001693 -0.000183670 6 6 -0.000104241 0.000013147 -0.000067018 7 6 -0.000073812 -0.000042851 -0.000117217 8 8 0.000228847 -0.000666542 0.000727028 9 14 0.000643768 -0.000786075 0.000414785 10 1 0.000151665 0.000143732 -0.000012621 11 6 -0.000749714 0.000807587 -0.000609480 12 6 0.000372698 -0.000321392 0.000314974 13 6 0.000073714 -0.000091266 0.000046940 14 6 0.000031807 -0.000034586 0.000053868 15 6 0.000026301 -0.000040119 -0.000002719 16 6 -0.000010327 0.000031207 0.000024020 17 6 -0.000012754 0.000027437 -0.000030682 18 6 -0.000017906 0.000053314 -0.000009480 19 1 0.000004059 -0.000005312 0.000007643 20 1 0.000003378 -0.000005702 -0.000001188 21 1 -0.000002279 0.000004904 0.000002480 22 1 -0.000002613 0.000004460 -0.000005475 23 1 -0.000002892 0.000007796 -0.000002211 24 1 0.000070914 -0.000022541 0.000031903 25 1 0.000040125 -0.000053073 0.000032903 26 6 -0.000394515 0.000150740 -0.000123470 27 6 -0.000171200 -0.000524548 0.000286241 28 1 -0.000002128 -0.000012238 -0.000010078 29 1 -0.000016379 0.000017032 -0.000015352 30 1 -0.000015508 0.000008807 -0.000002528 31 1 -0.000077868 0.000007613 -0.000002306 32 1 0.000023613 0.000018105 -0.000009178 33 1 -0.000057506 -0.000063148 0.000018802 34 1 -0.000131768 0.000069070 -0.000066045 35 1 -0.000041189 0.000129638 -0.000071581 36 1 -0.000006369 -0.000006937 -0.000020373 37 1 -0.000007092 -0.000005062 -0.000002309 38 1 0.000000614 -0.000071612 0.000043284 39 8 0.000636636 -0.000540016 0.000124578 40 1 0.000044257 -0.000049939 -0.000024338 41 8 0.000270097 -0.000094080 -0.000018085 42 1 0.000005144 -0.000028184 0.000023635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377940 RMS 0.000253651 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:25:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 300 Point Number: 7 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012917 -0.445815 -1.035768 2 6 1.904061 -0.489350 0.754013 3 6 3.058095 -0.573358 1.533383 4 6 0.644059 -0.482097 1.352152 5 6 2.950639 -0.637536 2.913660 6 6 0.550961 -0.541335 2.735385 7 6 1.697784 -0.616404 3.513483 8 8 -0.713260 -0.428550 -1.445940 9 14 -2.011541 0.452212 -1.467311 10 1 1.059180 0.424572 -1.558200 11 6 1.909297 -2.096327 -1.785355 12 6 3.696338 -0.051073 -1.616436 13 6 -2.600339 0.986339 0.246355 14 6 -3.528769 0.237046 0.974531 15 6 -2.052602 2.111364 0.871433 16 6 -3.893353 0.589647 2.268676 17 6 -2.408121 2.472702 2.165118 18 6 -3.331437 1.709540 2.868137 19 1 -3.981698 -0.632789 0.511622 20 1 -1.335896 2.720163 0.329258 21 1 -4.620364 -0.004846 2.809290 22 1 -1.969706 3.350841 2.624349 23 1 -3.616170 1.989831 3.875012 24 1 3.574323 0.627059 -2.463791 25 1 4.299224 0.463431 -0.871237 26 6 3.111430 -2.163709 -2.738858 27 6 4.265837 -1.398194 -2.084032 28 1 1.617541 -0.659389 4.592230 29 1 4.040017 -0.587439 1.076748 30 1 -0.237495 -0.436044 0.721529 31 1 3.379830 -3.197820 -2.951656 32 1 2.850973 -1.689217 -3.687585 33 1 4.637744 -1.961441 -1.224043 34 1 1.998362 -2.823626 -0.975987 35 1 0.930004 -2.205134 -2.247101 36 1 3.844933 -0.699686 3.519665 37 1 -0.426119 -0.524212 3.200615 38 1 5.100648 -1.252933 -2.768655 39 8 -1.768053 1.866487 -2.315221 40 1 -2.563216 2.381213 -2.470784 41 8 -3.353451 -0.294586 -2.110156 42 1 -3.133871 -1.055187 -2.652549 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 0.78012 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. Point Number 8 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:25:17 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012776 -0.442474 -1.036648 2 6 0 1.902711 -0.487618 0.753151 3 6 0 3.056964 -0.572268 1.532237 4 6 0 0.642921 -0.481194 1.351737 5 6 0 2.949941 -0.637522 2.912503 6 6 0 0.550302 -0.541257 2.734963 7 6 0 1.697313 -0.616685 3.512741 8 8 0 -0.712127 -0.431647 -1.442506 9 14 0 -2.009745 0.450078 -1.466170 10 1 0 1.069165 0.436998 -1.560085 11 6 0 1.904517 -2.091177 -1.789244 12 6 0 3.698596 -0.053056 -1.614473 13 6 0 -2.599850 0.985743 0.246666 14 6 0 -3.528546 0.236808 0.974879 15 6 0 -2.052414 2.111092 0.871422 16 6 0 -3.893419 0.589845 2.268823 17 6 0 -2.408204 2.472878 2.164917 18 6 0 -3.331566 1.709892 2.868063 19 1 0 -3.981362 -0.633219 0.512208 20 1 0 -1.335611 2.719710 0.329169 21 1 0 -4.620547 -0.004467 2.809481 22 1 0 -1.969909 3.351196 2.623925 23 1 0 -3.616422 1.990458 3.874827 24 1 0 3.579594 0.625710 -2.461775 25 1 0 4.302303 0.459578 -0.868690 26 6 0 3.108913 -2.162726 -2.739622 27 6 0 4.264687 -1.401491 -2.082161 28 1 0 1.617379 -0.660338 4.591487 29 1 0 4.038829 -0.586130 1.075563 30 1 0 -0.238714 -0.435376 0.721288 31 1 0 3.374048 -3.197799 -2.951824 32 1 0 2.852507 -1.687319 -3.688981 33 1 0 4.633485 -1.966606 -1.222064 34 1 0 1.988437 -2.819368 -0.980085 35 1 0 0.925738 -2.195495 -2.253042 36 1 0 3.844461 -0.700205 3.518119 37 1 0 -0.426670 -0.524602 3.200440 38 1 0 5.101026 -1.258266 -2.765358 39 8 0 -1.764918 1.863897 -2.314629 40 1 0 -2.560150 2.377761 -2.472696 41 8 0 -3.352076 -0.295123 -2.110211 42 1 0 -3.133306 -1.057234 -2.650795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793748 0.000000 3 C 2.776030 1.395149 0.000000 4 C 2.753613 1.394782 2.422494 0.000000 5 C 4.063510 2.404571 1.385946 2.789761 0.000000 6 C 4.046435 2.399889 2.780444 1.387623 2.408123 7 C 4.563639 2.770232 2.402711 2.408327 1.389171 8 O 2.754984 3.414882 4.803636 3.105867 5.693789 9 Si 4.142681 4.594776 5.975548 3.980515 6.704784 10 H 1.392070 2.626932 3.812141 3.082770 4.969502 11 C 1.815582 3.005856 3.829811 3.748257 5.031147 12 C 1.824149 3.003280 3.253161 4.280053 4.625537 13 C 4.996301 4.764491 6.006633 3.726749 6.367249 14 C 5.934131 5.483841 6.658393 4.249552 6.818331 15 C 5.165966 4.733951 5.808859 3.770343 6.061720 16 C 6.846528 6.087142 7.085258 4.750426 6.982286 17 C 6.188243 5.416789 6.288184 4.324022 6.240447 18 C 6.959988 6.058016 6.914188 4.785044 6.705941 19 H 6.193951 5.890804 7.112117 4.702331 7.335148 20 H 4.803806 4.577493 5.619538 3.899490 6.025825 21 H 7.680203 6.856735 7.803712 5.482370 7.597609 22 H 6.607080 5.764848 6.469529 4.809632 6.340195 23 H 7.856819 6.807830 7.522591 5.533267 7.137890 24 H 2.372114 3.793045 4.202431 4.938842 5.556535 25 H 2.466544 3.047226 2.894827 4.382513 4.162923 26 C 2.657236 4.057139 4.558622 5.064374 5.856453 27 C 2.661562 3.801722 3.900010 5.075016 5.221003 28 H 5.646211 3.852800 3.382185 3.387866 2.143649 29 H 2.930352 2.162558 1.082960 3.408735 2.136040 30 H 2.856500 2.142299 3.396745 1.084826 3.874249 31 H 3.621157 4.820452 5.205839 5.775780 6.412895 32 H 3.047894 4.698290 5.342870 5.634345 6.685144 33 H 3.037346 3.680490 3.466377 4.975490 4.657835 34 H 2.377691 2.906632 3.535954 3.565790 4.564776 35 H 2.394650 3.592842 4.637384 4.001655 5.762598 36 H 4.916034 3.385356 2.140151 3.871826 1.082066 37 H 4.889842 3.378847 3.862756 2.136261 3.390747 38 H 3.631975 4.816951 4.808129 6.117925 6.103326 39 O 4.606903 5.328452 6.632030 4.973871 7.470603 40 H 5.561260 6.207545 7.502942 5.749746 8.273657 41 O 5.473197 5.987377 7.376994 5.289585 8.065997 42 H 5.428219 6.105144 7.486815 5.532809 8.254232 6 7 8 9 10 6 C 0.000000 7 C 1.387899 0.000000 8 O 4.365431 5.513086 0.000000 9 Si 5.018575 6.298398 1.569015 0.000000 10 H 4.435497 5.219040 1.985289 3.080370 0.000000 11 C 4.970371 5.507096 3.117867 4.678012 2.672451 12 C 5.391446 5.532733 4.430280 5.732389 2.675260 13 C 4.294975 5.630332 2.902722 1.889171 4.126396 14 C 4.510020 5.871866 3.771313 2.882874 5.254053 15 C 4.157147 5.336459 3.690007 2.867947 4.296403 16 C 4.609049 5.853147 4.993799 4.185443 6.269860 17 C 4.261774 5.311996 4.932184 4.175557 5.487489 18 C 4.489352 5.578368 5.479840 4.703181 6.371435 19 H 5.048275 6.422681 3.814372 2.995795 5.563056 20 H 4.469722 5.519537 3.668598 2.971351 3.816150 21 H 5.199170 6.386293 5.791167 5.030317 7.187546 22 H 4.638425 5.475637 5.694539 5.014673 5.935863 23 H 5.007041 5.929931 6.524994 5.786227 7.342086 24 H 6.127357 6.386029 4.536054 5.680034 2.674119 25 H 5.297687 5.209726 5.125237 6.340269 3.306314 26 C 6.256735 6.593550 4.390842 5.886347 3.508624 27 C 6.143398 6.205663 5.110620 6.570863 3.723434 28 H 2.144648 1.082584 6.472092 7.147325 6.272680 29 H 3.863346 3.379862 5.379231 6.642242 4.100284 30 H 2.165328 3.401953 2.214981 2.950516 2.770604 31 H 6.882609 7.159902 5.160085 6.670787 4.523403 32 H 6.919585 7.371942 4.396587 5.757677 3.496459 33 H 5.861916 5.732518 5.565992 7.073362 4.312302 34 H 4.589074 5.012190 3.634294 5.187582 3.432983 35 H 5.268552 6.027622 2.539829 4.029303 2.725945 36 H 3.389702 2.148778 6.741100 7.774189 5.897767 37 H 1.082322 2.148795 4.652642 5.023283 5.081811 38 H 7.174728 7.170175 6.018803 7.427610 4.536794 39 O 6.053379 7.217935 2.671795 1.666946 3.261504 40 H 6.731664 7.932097 3.516995 2.243213 4.215608 41 O 6.226142 7.564214 2.726499 1.664923 4.515087 42 H 6.545349 7.843351 2.777306 2.222098 4.591639 11 12 13 14 15 11 C 0.000000 12 C 2.720882 0.000000 13 C 5.822516 6.649313 0.000000 14 C 6.525187 7.682470 1.397739 0.000000 15 C 6.355746 6.628524 1.398720 2.388014 0.000000 16 C 7.567816 8.551725 2.432935 1.389985 2.766988 17 C 7.420616 7.612958 2.434745 2.769723 1.389462 18 C 7.972151 8.521988 2.816296 2.406849 2.404946 19 H 6.485823 7.990064 2.144790 1.084460 3.373591 20 H 6.175008 6.067059 2.147498 3.375012 1.085477 21 H 8.251005 9.422413 3.410536 2.148591 3.850580 22 H 8.006664 7.853973 3.412266 3.853325 2.148472 23 H 8.900686 9.371118 3.899541 3.390089 3.388379 24 H 3.261849 1.092156 6.756538 7.904903 6.710893 25 H 3.619826 1.087864 7.011461 8.048016 6.792489 26 C 1.535873 2.462600 7.170826 7.975659 7.612126 27 C 2.476261 1.535405 7.631788 8.530182 7.808179 28 H 6.545492 6.573750 6.274717 6.353367 5.914988 29 H 3.876541 2.763371 6.872403 7.612656 6.664827 30 H 3.692951 4.593948 2.796392 3.367363 3.129943 31 H 2.176173 3.432674 7.963657 8.652245 8.499884 32 H 2.161200 2.773133 7.236213 8.134598 7.699575 33 H 2.790068 2.165566 7.949508 8.735007 8.106266 34 H 1.091807 3.313544 6.085734 6.602969 6.638221 35 H 1.088118 3.561820 5.366431 6.014667 6.097405 36 H 5.819474 5.175285 7.421184 7.855400 7.048513 37 H 5.725866 6.357953 3.965935 3.892879 3.874823 38 H 3.444446 2.178045 8.568043 9.523347 8.703473 39 O 5.420645 5.832230 2.833461 4.071691 3.208533 40 H 6.353878 6.768849 3.055196 4.172199 3.392939 41 O 5.564225 7.072222 2.785917 3.135582 4.045878 42 H 5.214497 6.982637 3.585193 3.869919 4.859283 16 17 18 19 20 16 C 0.000000 17 C 2.400515 0.000000 18 C 1.388983 1.388942 0.000000 19 H 2.142269 3.854103 3.385625 0.000000 20 H 3.852397 2.140409 3.383718 4.275001 0.000000 21 H 1.083620 3.383366 2.145677 2.466039 4.935980 22 H 3.383940 1.083621 2.146530 4.937698 2.463131 23 H 2.148881 2.148561 1.083251 4.280662 4.278504 24 H 8.844533 7.789225 8.794700 8.221772 6.027723 25 H 8.776719 7.634595 8.590841 8.468777 6.191052 26 C 9.038463 8.716760 9.376730 7.948949 7.280759 27 C 9.457863 8.807716 9.585848 8.678613 7.359493 28 H 6.109551 5.648947 5.751542 6.927276 6.189687 29 H 8.107240 7.218618 7.925118 8.040090 6.353761 30 H 4.099123 3.904957 4.333191 3.753701 3.363258 31 H 9.716866 9.579773 10.145037 8.525178 8.243950 32 H 9.283771 8.902271 9.632165 8.090913 7.287507 33 H 9.561894 8.986992 9.679246 8.888263 7.745836 34 H 7.534876 7.565008 7.976519 6.530290 6.591268 35 H 7.171447 7.240665 7.720258 5.845250 5.995060 36 H 7.943535 7.141108 7.597796 8.383525 6.978421 37 H 3.758756 3.739474 3.679926 4.458052 4.426729 38 H 10.471797 9.727156 10.566645 9.675893 8.175003 39 O 5.211695 4.566290 5.416493 4.374840 2.811831 40 H 5.239872 4.641076 5.437356 4.471632 3.076829 41 O 4.500240 5.179715 5.366910 2.717976 4.371033 42 H 5.243404 6.014860 6.176899 3.302056 5.135874 21 22 23 24 25 21 H 0.000000 22 H 4.280279 0.000000 23 H 2.474460 2.475352 0.000000 24 H 9.768602 8.005599 9.684922 0.000000 25 H 9.662376 7.739538 9.356855 1.757222 0.000000 26 C 9.756801 9.217669 10.306794 2.841499 3.435265 27 C 10.238516 9.143603 10.445233 2.173247 2.222049 28 H 6.520539 5.729951 5.910414 7.433217 6.186805 29 H 8.850401 7.348803 8.548541 3.767255 2.223295 30 H 4.873057 4.577684 5.219041 5.083038 4.893854 31 H 10.358743 10.126016 11.062904 3.860262 4.310164 32 H 10.045323 9.407184 10.610573 2.717498 3.829506 33 H 10.283017 9.309966 10.473663 3.060666 2.474050 34 H 8.121769 8.169042 8.838497 4.073788 4.014706 35 H 7.822468 7.933181 8.700815 3.878881 4.512985 36 H 8.523061 7.142852 7.939250 6.130851 4.560571 37 H 4.244053 4.211386 4.117625 7.030936 6.315823 38 H 11.276516 10.014471 11.429793 2.440550 2.680727 39 O 6.156453 5.161725 6.461691 5.488039 6.393279 40 H 6.149930 5.222214 6.446454 6.384846 7.303802 41 O 5.088897 6.133358 6.412054 7.001399 7.791050 42 H 5.756285 6.972118 7.218418 6.923226 7.795184 26 27 28 29 30 26 C 0.000000 27 C 1.532172 0.000000 28 H 7.630662 7.217695 0.000000 29 H 4.231552 3.269104 4.269737 0.000000 30 H 5.115491 5.391969 4.298154 4.294836 0.000000 31 H 1.089359 2.185469 8.150223 4.845884 5.845921 32 H 1.092262 2.158199 8.434831 5.031983 5.529329 33 H 2.160039 1.093222 6.678368 2.745617 5.464395 34 H 2.186919 2.899356 5.986777 3.662942 3.679441 35 H 2.236982 3.436310 7.048592 4.833322 3.647000 36 H 6.468332 5.659640 2.472570 2.452932 4.956281 37 H 7.104093 7.119245 2.476201 4.945662 2.487868 38 H 2.187973 1.089373 8.161892 4.041373 6.430138 39 O 6.336287 6.860972 8.093586 7.153986 4.102773 40 H 7.268118 7.811124 8.751256 8.057377 4.848127 41 O 6.754885 7.696747 8.351145 8.053528 4.210710 42 H 6.339976 7.427797 8.670478 8.096123 4.487351 31 32 33 34 35 31 H 0.000000 32 H 1.759817 0.000000 33 H 2.468621 3.055416 0.000000 34 H 2.439444 3.060436 2.789631 0.000000 35 H 2.736263 2.456135 3.855217 1.771713 0.000000 36 H 6.951218 7.341706 4.969473 5.307496 6.637856 37 H 7.709851 7.718098 6.873361 5.345604 5.861856 38 H 2.603653 2.468402 1.761277 3.913113 4.309745 39 O 7.241254 5.985030 7.536977 6.148304 4.870532 40 H 8.156663 6.877578 8.496234 7.065952 5.754505 41 O 7.373913 6.551913 8.206817 6.014156 4.683108 42 H 6.856989 6.107765 7.949294 5.668213 4.234346 36 37 38 39 40 36 H 0.000000 37 H 4.286528 0.000000 38 H 6.432143 8.166054 0.000000 39 O 8.488858 6.157258 7.555941 0.000000 40 H 9.294234 6.720114 8.485279 0.959914 0.000000 41 O 9.145072 6.067428 8.532983 2.687420 2.811201 42 H 9.320526 6.468890 8.237583 3.243223 3.487035 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3536793 0.1854507 0.1360374 Leave Link 202 at Wed Feb 28 07:25:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1968.8045186420 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030182802 Hartrees. Nuclear repulsion after empirical dispersion term = 1968.8015003618 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3668 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 406.886 Ang**2 GePol: Cavity volume = 509.826 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155407235 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1968.7859596383 Hartrees. Leave Link 301 at Wed Feb 28 07:25:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43593 LenP2D= 93726. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:25:21 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:25:21 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000020 0.000026 -0.000037 Rot= 1.000000 0.000001 0.000002 0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46503864069 Leave Link 401 at Wed Feb 28 07:25:29 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 8.87D-15 for 2788 1821. Iteration 1 A^-1*A deviation from unit magnitude is 1.94D-14 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-13 for 3606 1929. E= -1478.98155408353 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98155408353 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=2.60D-03 OVMax= 1.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 E= -1478.98159392698 Delta-E= -0.000039843455 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98159392698 IErMin= 2 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-01 0.109D+01 Coeff: -0.870D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=3.71D-04 DE=-3.98D-05 OVMax= 4.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.00D+00 1.13D+00 E= -1478.98159573931 Delta-E= -0.000001812322 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98159573931 IErMin= 3 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 9.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.415D+00 0.641D+00 Coeff: -0.551D-01 0.415D+00 0.641D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=4.70D-05 DE=-1.81D-06 OVMax= 1.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.14D+00 9.13D-01 E= -1478.98159608848 Delta-E= -0.000000349173 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98159608848 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.109D-01 0.275D+00 0.724D+00 Coeff: -0.103D-01 0.109D-01 0.275D+00 0.724D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=3.10D-05 DE=-3.49D-07 OVMax= 9.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.14D+00 9.93D-01 9.77D-01 E= -1478.98159615010 Delta-E= -0.000000061616 Rises=F Damp=F DIIS: error= 3.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98159615010 IErMin= 5 ErrMin= 3.13D-06 ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-03-0.401D-01 0.625D-01 0.331D+00 0.645D+00 Coeff: 0.986D-03-0.401D-01 0.625D-01 0.331D+00 0.645D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.21D-05 DE=-6.16D-08 OVMax= 2.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.15D+00 1.01D+00 1.06D+00 8.83D-01 E= -1478.98159615784 Delta-E= -0.000000007747 Rises=F Damp=F DIIS: error= 8.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98159615784 IErMin= 6 ErrMin= 8.77D-07 ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 7.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.189D-01 0.198D-03 0.696D-01 0.277D+00 0.671D+00 Coeff: 0.143D-02-0.189D-01 0.198D-03 0.696D-01 0.277D+00 0.671D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.44D-08 MaxDP=4.90D-06 DE=-7.75D-09 OVMax= 8.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.70D-08 CP: 1.00D+00 1.15D+00 1.02D+00 1.07D+00 9.71D-01 CP: 1.00D+00 E= -1478.98159615858 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98159615858 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-03-0.225D-02-0.632D-02-0.127D-01 0.191D-01 0.222D+00 Coeff-Com: 0.779D+00 Coeff: 0.400D-03-0.225D-02-0.632D-02-0.127D-01 0.191D-01 0.222D+00 Coeff: 0.779D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=1.74D-06 DE=-7.35D-10 OVMax= 3.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.15D+00 1.02D+00 1.08D+00 9.96D-01 CP: 1.14D+00 1.07D+00 E= -1478.98159615863 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98159615863 IErMin= 8 ErrMin= 7.44D-08 ErrMax= 7.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 5.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-05 0.165D-02-0.320D-02-0.166D-01-0.302D-01 0.188D-01 Coeff-Com: 0.393D+00 0.636D+00 Coeff: -0.976D-05 0.165D-02-0.320D-02-0.166D-01-0.302D-01 0.188D-01 Coeff: 0.393D+00 0.636D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.85D-07 DE=-5.59D-11 OVMax= 1.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.70D-09 CP: 1.00D+00 1.15D+00 1.02D+00 1.08D+00 1.01D+00 CP: 1.16D+00 1.20D+00 8.97D-01 E= -1478.98159615864 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98159615864 IErMin= 9 ErrMin= 3.04D-08 ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.914D-03-0.418D-03-0.494D-02-0.145D-01-0.206D-01 Coeff-Com: 0.629D-01 0.263D+00 0.714D+00 Coeff: -0.477D-04 0.914D-03-0.418D-03-0.494D-02-0.145D-01-0.206D-01 Coeff: 0.629D-01 0.263D+00 0.714D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=2.24D-07 DE=-1.05D-11 OVMax= 3.61D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98159616 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473710254413D+03 PE=-7.417863099957D+03 EE= 2.496385289747D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.75 (included in total energy above) Leave Link 502 at Wed Feb 28 07:41:48 2018, MaxMem= 3087007744 cpu: 11678.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 07:41:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51976103D+02 Leave Link 801 at Wed Feb 28 07:41:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 07:41:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 07:41:49 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 07:41:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 07:41:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43593 LenP2D= 93726. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 07:42:12 2018, MaxMem= 3087007744 cpu: 265.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 07:42:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 07:46:29 2018, MaxMem= 3087007744 cpu: 3079.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.46662741D+00-1.19237096D+00 4.27383605D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000107244 0.001407102 -0.000386334 2 6 -0.000217824 0.000279541 -0.000139819 3 6 -0.000183684 0.000176792 -0.000184769 4 6 -0.000182748 0.000145347 -0.000066095 5 6 -0.000113319 0.000002378 -0.000188503 6 6 -0.000106953 0.000010915 -0.000068788 7 6 -0.000076681 -0.000047725 -0.000119965 8 8 0.000270448 -0.000651263 0.000735640 9 14 0.000691189 -0.000795377 0.000435599 10 1 0.000135999 0.000145199 -0.000013611 11 6 -0.000779174 0.000827877 -0.000631897 12 6 0.000347878 -0.000317066 0.000311410 13 6 0.000083722 -0.000099867 0.000051355 14 6 0.000039086 -0.000041545 0.000056750 15 6 0.000033753 -0.000046449 -0.000000878 16 6 -0.000010779 0.000031827 0.000022658 17 6 -0.000013567 0.000028487 -0.000033579 18 6 -0.000023536 0.000058464 -0.000014395 19 1 0.000004985 -0.000006150 0.000008055 20 1 0.000004349 -0.000006504 -0.000000910 21 1 -0.000002523 0.000005149 0.000002327 22 1 -0.000002888 0.000004754 -0.000005882 23 1 -0.000003935 0.000008727 -0.000002941 24 1 0.000070260 -0.000023874 0.000030381 25 1 0.000037508 -0.000051863 0.000032884 26 6 -0.000414083 0.000162529 -0.000127564 27 6 -0.000200456 -0.000535185 0.000316256 28 1 -0.000002241 -0.000013084 -0.000010354 29 1 -0.000016699 0.000017662 -0.000015795 30 1 -0.000015865 0.000009103 -0.000002481 31 1 -0.000080478 0.000008795 -0.000003242 32 1 0.000024381 0.000019847 -0.000008514 33 1 -0.000064319 -0.000063321 0.000021989 34 1 -0.000136140 0.000070532 -0.000070088 35 1 -0.000040758 0.000133633 -0.000074702 36 1 -0.000006633 -0.000006902 -0.000020882 37 1 -0.000007320 -0.000005419 -0.000002547 38 1 -0.000000488 -0.000074551 0.000049182 39 8 0.000689102 -0.000558463 0.000127601 40 1 0.000048302 -0.000049195 -0.000024521 41 8 0.000319430 -0.000131675 -0.000003182 42 1 0.000009941 -0.000029184 0.000020152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407102 RMS 0.000261540 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 07:46:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 300 Point Number: 8 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012776 -0.442474 -1.036648 2 6 1.902711 -0.487618 0.753151 3 6 3.056964 -0.572268 1.532237 4 6 0.642921 -0.481194 1.351737 5 6 2.949941 -0.637522 2.912503 6 6 0.550302 -0.541257 2.734963 7 6 1.697313 -0.616685 3.512741 8 8 -0.712127 -0.431647 -1.442506 9 14 -2.009745 0.450078 -1.466170 10 1 1.069165 0.436998 -1.560085 11 6 1.904517 -2.091177 -1.789244 12 6 3.698596 -0.053056 -1.614473 13 6 -2.599850 0.985743 0.246666 14 6 -3.528546 0.236808 0.974879 15 6 -2.052414 2.111092 0.871422 16 6 -3.893419 0.589845 2.268823 17 6 -2.408204 2.472878 2.164917 18 6 -3.331566 1.709892 2.868063 19 1 -3.981362 -0.633219 0.512208 20 1 -1.335611 2.719710 0.329169 21 1 -4.620547 -0.004467 2.809481 22 1 -1.969909 3.351196 2.623925 23 1 -3.616422 1.990458 3.874827 24 1 3.579594 0.625710 -2.461775 25 1 4.302303 0.459578 -0.868690 26 6 3.108913 -2.162726 -2.739622 27 6 4.264687 -1.401491 -2.082161 28 1 1.617379 -0.660338 4.591487 29 1 4.038829 -0.586130 1.075563 30 1 -0.238714 -0.435376 0.721288 31 1 3.374048 -3.197799 -2.951824 32 1 2.852507 -1.687319 -3.688981 33 1 4.633485 -1.966606 -1.222064 34 1 1.988437 -2.819368 -0.980085 35 1 0.925738 -2.195495 -2.253042 36 1 3.844461 -0.700205 3.518119 37 1 -0.426670 -0.524602 3.200440 38 1 5.101026 -1.258266 -2.765358 39 8 -1.764918 1.863897 -2.314629 40 1 -2.560150 2.377761 -2.472696 41 8 -3.352076 -0.295123 -2.110211 42 1 -3.133306 -1.057234 -2.650795 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 0.89163 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. Point Number 9 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 07:46:29 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012480 -0.439134 -1.037558 2 6 0 1.901366 -0.485917 0.752279 3 6 0 3.055832 -0.571176 1.531087 4 6 0 0.641798 -0.480302 1.351332 5 6 0 2.949240 -0.637502 2.911343 6 6 0 0.549644 -0.541196 2.734545 7 6 0 1.696841 -0.616987 3.512003 8 8 0 -0.710831 -0.434599 -1.439119 9 14 0 -2.007873 0.447977 -1.465004 10 1 0 1.078198 0.448752 -1.561756 11 6 0 1.899692 -2.086031 -1.793174 12 6 0 3.700649 -0.054968 -1.612580 13 6 0 -2.599311 0.985111 0.246994 14 6 0 -3.528284 0.236536 0.975232 15 6 0 -2.052186 2.110792 0.871421 16 6 0 -3.893485 0.590041 2.268956 17 6 0 -2.408289 2.473056 2.164704 18 6 0 -3.331725 1.710264 2.867960 19 1 0 -3.980966 -0.633697 0.512807 20 1 0 -1.335261 2.719212 0.329105 21 1 0 -4.620741 -0.004081 2.809651 22 1 0 -1.970128 3.351562 2.623483 23 1 0 -3.616743 1.991133 3.874594 24 1 0 3.584685 0.624303 -2.459921 25 1 0 4.305107 0.455899 -0.866232 26 6 0 3.106346 -2.161702 -2.740385 27 6 0 4.263388 -1.404760 -2.080159 28 1 0 1.617218 -0.661322 4.590745 29 1 0 4.037638 -0.584810 1.074369 30 1 0 -0.239928 -0.434707 0.721081 31 1 0 3.368242 -3.197707 -2.952048 32 1 0 2.854051 -1.685334 -3.690350 33 1 0 4.628878 -1.971686 -1.219846 34 1 0 1.978421 -2.815169 -0.984311 35 1 0 0.921482 -2.185822 -2.259093 36 1 0 3.843986 -0.700708 3.516571 37 1 0 -0.427224 -0.525009 3.200264 38 1 0 5.101382 -1.263655 -2.761779 39 8 0 -1.761634 1.861290 -2.314037 40 1 0 -2.556850 2.374424 -2.474556 41 8 0 -3.350508 -0.295820 -2.110204 42 1 0 -3.132460 -1.059213 -2.649255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.793893 0.000000 3 C 2.775600 1.395207 0.000000 4 C 2.754498 1.394779 2.422422 0.000000 5 C 4.063335 2.404699 1.385954 2.789738 0.000000 6 C 4.047106 2.399915 2.780322 1.387616 2.408027 7 C 4.563964 2.770395 2.402703 2.408380 1.389142 8 O 2.752762 3.410049 4.798805 3.101340 5.688920 9 Si 4.139193 4.590278 5.971293 3.976707 6.701018 10 H 1.391405 2.627921 3.810114 3.088635 4.968839 11 C 1.815474 3.006609 3.831730 3.748143 5.033117 12 C 1.824321 3.002614 3.250369 4.280450 4.622752 13 C 4.994714 4.761862 6.004295 3.724484 6.365378 14 C 5.933627 5.482039 6.656723 4.247928 6.816949 15 C 5.164091 4.731560 5.806888 3.768505 6.060417 16 C 6.846361 6.085910 7.084199 4.749364 6.981576 17 C 6.186964 5.415126 6.286925 4.322838 6.239884 18 C 6.959419 6.056778 6.913254 4.784101 6.705550 19 H 6.193778 5.889060 7.110368 4.700702 7.333536 20 H 4.801072 4.574679 5.617216 3.897512 6.024320 21 H 7.680490 6.855862 7.802955 5.481588 7.597116 22 H 6.605586 5.763343 6.468499 4.808712 6.340007 23 H 7.856436 6.806920 7.522015 5.532632 7.137906 24 H 2.371886 3.792674 4.199643 4.940282 5.553956 25 H 2.467098 3.047058 2.891835 4.383366 4.159805 26 C 2.657706 4.056961 4.558267 5.063916 5.855757 27 C 2.661961 3.800805 3.897968 5.074019 5.218310 28 H 5.646539 3.852964 3.382195 3.387922 2.143651 29 H 2.929628 2.162679 1.082922 3.408718 2.135852 30 H 2.857652 2.142134 3.396582 1.084775 3.874167 31 H 3.621199 4.819498 5.205263 5.773808 6.411674 32 H 3.049354 4.699272 5.342796 5.636020 6.685010 33 H 3.037677 3.679145 3.464612 4.973127 4.654885 34 H 2.376876 2.906389 3.538862 3.562779 4.567367 35 H 2.394440 3.594192 4.639828 4.002773 5.765632 36 H 4.915580 3.385442 2.140119 3.871802 1.082066 37 H 4.890672 3.378830 3.862637 2.136201 3.390670 38 H 3.632367 4.815971 4.805466 6.117125 6.099845 39 O 4.600575 5.322522 6.626451 4.969352 7.465982 40 H 5.555165 6.202395 7.498262 5.746149 8.270226 41 O 5.471084 5.984324 7.374010 5.287227 8.063467 42 H 5.427013 6.102336 7.483876 5.530357 8.251373 6 7 8 9 10 6 C 0.000000 7 C 1.387893 0.000000 8 O 4.361150 5.508516 0.000000 9 Si 5.015532 6.295208 1.569053 0.000000 10 H 4.440447 5.221259 1.998994 3.087587 0.000000 11 C 4.970854 5.508551 3.109246 4.668828 2.674609 12 C 5.390988 5.531045 4.431182 5.732535 2.670874 13 C 4.293417 5.628847 2.902569 1.889245 4.133198 14 C 4.508830 5.870744 3.770617 2.882899 5.263177 15 C 4.156174 5.335601 3.690100 2.868065 4.299073 16 C 4.608455 5.852676 4.992894 4.185471 6.277894 17 C 4.261431 5.311842 4.931871 4.175650 5.489982 18 C 4.489086 5.578293 5.479092 4.703246 6.376615 19 H 5.046890 6.421289 3.813586 2.995805 5.574105 20 H 4.468698 5.518578 3.669203 2.971488 3.815119 21 H 5.198751 6.385984 5.790060 5.030320 7.196678 22 H 4.638443 5.475903 5.694346 5.014774 5.935893 23 H 5.007112 5.930256 6.524112 5.786285 7.346789 24 H 6.127996 6.385032 4.540349 5.683103 2.668332 25 H 5.297480 5.207982 5.126483 6.341317 3.301022 26 C 6.256007 6.592814 4.387143 5.881518 3.509561 27 C 6.141581 6.203227 5.108327 6.568087 3.721516 28 H 2.144674 1.082586 6.467649 7.144503 6.275037 29 H 3.863184 3.379708 5.374770 6.638017 4.095814 30 H 2.165364 3.401991 2.210930 2.946816 2.780163 31 H 6.880326 7.158048 5.153888 6.663702 4.524807 32 H 6.920883 7.372543 4.397814 5.756864 3.498412 33 H 5.858640 5.729088 5.560865 7.068333 4.310772 34 H 4.587183 5.012796 3.620227 5.173947 3.434680 35 H 5.270625 6.030587 2.530531 4.018531 2.729802 36 H 3.389646 2.148781 6.736174 7.770445 5.895782 37 H 1.082325 2.148789 4.648922 5.020943 5.088354 38 H 7.172855 7.167247 6.018188 7.426494 4.534137 39 O 6.049968 7.214266 2.672223 1.667017 3.259730 40 H 6.729478 7.929773 3.517176 2.243161 4.213667 41 O 6.224386 7.562280 2.727180 1.664989 4.524226 42 H 6.543052 7.840842 2.778283 2.222334 4.602853 11 12 13 14 15 11 C 0.000000 12 C 2.720529 0.000000 13 C 5.816805 6.650509 0.000000 14 C 6.520837 7.683699 1.397744 0.000000 15 C 6.350648 6.629924 1.398718 2.387986 0.000000 16 C 7.564599 8.552966 2.432961 1.389985 2.766978 17 C 7.416789 7.614322 2.434764 2.769703 1.389469 18 C 7.969049 8.523237 2.816334 2.406850 2.404955 19 H 6.481432 7.991209 2.144800 1.084465 3.373576 20 H 6.169226 6.068493 2.147480 3.374983 1.085478 21 H 8.248428 9.423601 3.410557 2.148593 3.850572 22 H 8.003111 7.855342 3.412281 3.853306 2.148480 23 H 8.898197 9.372291 3.899580 3.390093 3.388392 24 H 3.260317 1.092174 6.760131 7.908538 6.714298 25 H 3.620311 1.087837 7.013581 8.049915 6.795092 26 C 1.535887 2.462411 7.168081 7.973436 7.609849 27 C 2.476601 1.535331 7.630449 8.528741 7.807522 28 H 6.547062 6.571879 6.273598 6.352502 5.914601 29 H 3.879083 2.759345 6.870101 7.611020 6.662838 30 H 3.691385 4.595468 2.794159 3.365776 3.128329 31 H 2.176109 3.432416 7.958738 8.647521 8.495888 32 H 2.161166 2.773436 7.236927 8.136059 7.700097 33 H 2.791100 2.165561 7.946130 8.731204 8.104113 34 H 1.091834 3.313533 6.075679 6.593673 6.629828 35 H 1.088087 3.561220 5.360156 6.010749 6.091282 36 H 5.821752 5.171626 7.419446 7.854120 7.047424 37 H 5.725884 6.357967 3.964874 3.891952 3.874461 38 H 3.444607 2.177989 8.567983 9.522971 8.704055 39 O 5.409062 5.831006 2.833420 4.071875 3.208397 40 H 6.341980 6.767662 3.055949 4.173163 3.394076 41 O 5.556075 7.072798 2.785940 3.136068 4.045678 42 H 5.206705 6.983880 3.584936 3.869438 4.859124 16 17 18 19 20 16 C 0.000000 17 C 2.400504 0.000000 18 C 1.388985 1.388940 0.000000 19 H 2.142253 3.854087 3.385619 0.000000 20 H 3.852389 2.140421 3.383730 4.274985 0.000000 21 H 1.083621 3.383358 2.145680 2.466014 4.935972 22 H 3.383931 1.083622 2.146526 4.937683 2.463147 23 H 2.148887 2.148566 1.083252 4.280654 4.278522 24 H 8.847965 7.792354 8.797861 8.225494 6.031018 25 H 8.778628 7.637092 8.592951 8.470418 6.193962 26 C 9.036771 8.715049 9.375202 7.946575 7.278253 27 C 9.456670 8.807246 9.585040 8.676830 7.359115 28 H 6.109375 5.649310 5.751908 6.926039 6.189243 29 H 8.106172 7.217295 7.924130 8.038393 6.351380 30 H 4.098110 3.903962 4.332343 3.752111 3.361637 31 H 9.712806 9.576377 10.141510 8.519990 8.240075 32 H 9.285467 8.903150 9.633553 8.092585 7.287412 33 H 9.558497 8.985134 9.676679 8.883790 7.744336 34 H 7.527183 7.558098 7.969767 6.520313 6.582927 35 H 7.168860 7.236193 7.717249 5.841791 5.987572 36 H 7.942986 7.140816 7.597651 8.381943 6.977134 37 H 3.758408 3.739705 3.680081 4.456828 4.426404 38 H 10.471491 9.727713 10.566714 9.675165 8.176012 39 O 5.211975 4.566348 5.416741 4.375093 2.811409 40 H 5.241328 4.642685 5.439119 4.472274 3.077608 41 O 4.500735 5.179699 5.367200 2.718790 4.370568 42 H 5.242900 6.014611 6.176517 3.301463 5.135858 21 22 23 24 25 21 H 0.000000 22 H 4.280275 0.000000 23 H 2.474469 2.475356 0.000000 24 H 9.772015 8.008426 9.687872 0.000000 25 H 9.664081 7.742193 9.358850 1.757047 0.000000 26 C 9.755312 9.216168 10.305528 2.840650 3.435304 27 C 10.237182 9.143499 10.444502 2.173005 2.222029 28 H 6.520460 5.730831 5.911238 7.432069 6.184782 29 H 8.849632 7.347655 8.547882 3.762755 2.218230 30 H 4.872278 4.576960 5.218450 5.086054 4.895926 31 H 10.354722 10.123125 11.059706 3.859637 4.310126 32 H 10.047346 9.407843 10.612067 2.717021 3.829632 33 H 10.279289 9.308869 10.471271 3.060602 2.474478 34 H 8.114513 8.163075 8.832630 4.072773 4.015881 35 H 7.821023 7.928656 8.698537 3.876827 4.513056 36 H 8.522712 7.142998 7.939563 6.127100 4.556241 37 H 4.243763 4.212011 4.118097 7.032356 6.316132 38 H 11.275950 10.015365 11.429820 2.440466 2.680303 39 O 6.156808 5.161732 6.461999 5.489494 6.393482 40 H 6.151405 5.223891 6.448409 6.386047 7.304375 41 O 5.089556 6.133240 6.412397 7.004701 7.792368 42 H 5.755688 6.971923 7.218015 6.927489 7.796931 26 27 28 29 30 26 C 0.000000 27 C 1.532190 0.000000 28 H 7.629817 7.214976 0.000000 29 H 4.231577 3.267159 4.269566 0.000000 30 H 5.114862 5.391457 4.298215 4.294755 0.000000 31 H 1.089356 2.185437 8.148194 4.846375 5.843367 32 H 1.092252 2.158163 8.435336 5.031359 5.531501 33 H 2.160150 1.093218 6.674588 2.745253 5.462122 34 H 2.187014 2.900209 5.987552 3.667839 3.673695 35 H 2.237377 3.436628 7.051840 4.835870 3.646466 36 H 6.467466 5.656410 2.472629 2.452608 4.956196 37 H 7.103252 7.117490 2.476240 4.945503 2.487887 38 H 2.187947 1.089381 8.158543 4.038368 6.430169 39 O 6.329571 6.857308 8.090502 7.148164 4.098674 40 H 7.260778 7.807268 8.749690 8.052280 4.844733 41 O 6.750527 7.694288 8.349528 8.050449 4.208464 42 H 6.336126 7.425755 8.668066 8.093253 4.485076 31 32 33 34 35 31 H 0.000000 32 H 1.759760 0.000000 33 H 2.468370 3.055388 0.000000 34 H 2.439247 3.060376 2.791391 0.000000 35 H 2.736920 2.456381 3.856252 1.771516 0.000000 36 H 6.950134 7.340924 4.966396 5.311235 6.641151 37 H 7.707127 7.719694 6.869819 5.342530 5.863607 38 H 2.603946 2.467904 1.761285 3.914010 4.309832 39 O 7.232990 5.981415 7.531773 6.133959 4.856053 40 H 8.147599 6.872965 8.491034 7.051340 5.739431 41 O 7.366903 6.551654 8.201943 6.001020 4.673775 42 H 6.850107 6.108537 7.944444 5.654779 4.225626 36 37 38 39 40 36 H 0.000000 37 H 4.286509 0.000000 38 H 6.427724 8.164377 0.000000 39 O 8.484267 6.154883 7.554254 0.000000 40 H 9.290896 6.719047 8.483316 0.959918 0.000000 41 O 9.142498 6.066233 8.532040 2.686856 2.809422 42 H 9.317549 6.466880 8.237148 3.243589 3.485930 41 42 41 O 0.000000 42 H 0.959630 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3538872 0.1855616 0.1361176 Leave Link 202 at Wed Feb 28 07:46:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1579515517 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030188854 Hartrees. Nuclear repulsion after empirical dispersion term = 1969.1549326664 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3662 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 406.748 Ang**2 GePol: Cavity volume = 509.732 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155323304 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1969.1394003360 Hartrees. Leave Link 301 at Wed Feb 28 07:46:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43599 LenP2D= 93740. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 07:46:33 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 07:46:33 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000026 0.000025 -0.000037 Rot= 1.000000 0.000000 0.000002 0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46514047092 Leave Link 401 at Wed Feb 28 07:46:41 2018, MaxMem= 3087007744 cpu: 94.7 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 6.56D-15 for 1761 195. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-13 for 1940 1924. E= -1478.98164664762 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98164664762 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=2.48D-03 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -1478.98168364166 Delta-E= -0.000036994036 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98168364166 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-01 0.109D+01 Coeff: -0.891D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=3.51D-04 DE=-3.70D-05 OVMax= 4.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.78D-06 CP: 1.00D+00 1.13D+00 E= -1478.98168530302 Delta-E= -0.000001661368 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98168530302 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 8.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01 0.419D+00 0.637D+00 Coeff: -0.558D-01 0.419D+00 0.637D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=4.60D-05 DE=-1.66D-06 OVMax= 1.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 1.14D+00 9.05D-01 E= -1478.98168562876 Delta-E= -0.000000325731 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98168562876 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-02 0.671D-02 0.268D+00 0.735D+00 Coeff: -0.951D-02 0.671D-02 0.268D+00 0.735D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=2.79D-05 DE=-3.26D-07 OVMax= 9.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 1.00D+00 1.14D+00 9.83D-01 9.95D-01 E= -1478.98168568338 Delta-E= -0.000000054623 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98168568338 IErMin= 5 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 4.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.401D-01 0.616D-01 0.334D+00 0.643D+00 Coeff: 0.111D-02-0.401D-01 0.616D-01 0.334D+00 0.643D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=9.35D-06 DE=-5.46D-08 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.14D+00 1.00D+00 1.06D+00 9.23D-01 E= -1478.98168569024 Delta-E= -0.000000006859 Rises=F Damp=F DIIS: error= 9.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98168569024 IErMin= 6 ErrMin= 9.49D-07 ErrMax= 9.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.183D-01 0.550D-03 0.683D-01 0.268D+00 0.679D+00 Coeff: 0.141D-02-0.183D-01 0.550D-03 0.683D-01 0.268D+00 0.679D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=4.40D-06 DE=-6.86D-09 OVMax= 7.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.12D-08 CP: 1.00D+00 1.14D+00 1.01D+00 1.08D+00 1.00D+00 CP: 1.05D+00 E= -1478.98168569081 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98168569081 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 5.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.134D-02-0.615D-02-0.161D-01 0.719D-02 0.204D+00 Coeff-Com: 0.813D+00 Coeff: 0.324D-03-0.134D-02-0.615D-02-0.161D-01 0.719D-02 0.204D+00 Coeff: 0.813D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.52D-06 DE=-5.74D-10 OVMax= 3.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.14D+00 1.01D+00 1.09D+00 1.04D+00 CP: 1.19D+00 1.09D+00 E= -1478.98168569088 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98168569088 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.171D-02-0.302D-02-0.166D-01-0.304D-01 0.146D-01 Coeff-Com: 0.397D+00 0.637D+00 Coeff: -0.238D-04 0.171D-02-0.302D-02-0.166D-01-0.304D-01 0.146D-01 Coeff: 0.397D+00 0.637D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=6.88D-07 DE=-6.46D-11 OVMax= 1.17D-06 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98168569 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0036 KE= 1.473708218058D+03 PE=-7.418567492364D+03 EE= 2.496738188278D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.75 (included in total energy above) Leave Link 502 at Wed Feb 28 08:01:25 2018, MaxMem= 3087007744 cpu: 10544.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:01:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50979017D+02 Leave Link 801 at Wed Feb 28 08:01:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:01:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:01:26 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:01:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:01:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43599 LenP2D= 93740. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 08:01:48 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:01:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:06:05 2018, MaxMem= 3087007744 cpu: 3073.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.46583239D+00-1.18943733D+00 4.22648334D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000171717 0.001433952 -0.000405917 2 6 -0.000222724 0.000280129 -0.000144221 3 6 -0.000187650 0.000180325 -0.000189546 4 6 -0.000184668 0.000146092 -0.000065367 5 6 -0.000115909 0.000003202 -0.000193027 6 6 -0.000108710 0.000008446 -0.000068754 7 6 -0.000078152 -0.000051778 -0.000121760 8 8 0.000306655 -0.000633980 0.000741716 9 14 0.000735694 -0.000801651 0.000453203 10 1 0.000128988 0.000139588 -0.000010617 11 6 -0.000802663 0.000843168 -0.000651448 12 6 0.000321115 -0.000310470 0.000305523 13 6 0.000093520 -0.000106962 0.000054935 14 6 0.000046325 -0.000047488 0.000058389 15 6 0.000040993 -0.000051571 0.000000889 16 6 -0.000010979 0.000032245 0.000020391 17 6 -0.000014313 0.000029540 -0.000036188 18 6 -0.000028771 0.000062820 -0.000019357 19 1 0.000005911 -0.000006860 0.000008294 20 1 0.000005277 -0.000007160 -0.000000640 21 1 -0.000002732 0.000005346 0.000002058 22 1 -0.000003174 0.000005021 -0.000006219 23 1 -0.000004915 0.000009510 -0.000003661 24 1 0.000069252 -0.000024863 0.000028558 25 1 0.000034608 -0.000050305 0.000032611 26 6 -0.000429247 0.000171626 -0.000129880 27 6 -0.000227338 -0.000541363 0.000343015 28 1 -0.000002161 -0.000013747 -0.000010526 29 1 -0.000017012 0.000018130 -0.000016275 30 1 -0.000016267 0.000009259 -0.000002260 31 1 -0.000082271 0.000009608 -0.000003862 32 1 0.000025181 0.000021168 -0.000008113 33 1 -0.000070298 -0.000062815 0.000024974 34 1 -0.000140094 0.000071516 -0.000073491 35 1 -0.000040006 0.000136168 -0.000077600 36 1 -0.000006746 -0.000006785 -0.000021391 37 1 -0.000007427 -0.000005745 -0.000002567 38 1 -0.000001626 -0.000076711 0.000054503 39 8 0.000733398 -0.000572586 0.000130620 40 1 0.000051416 -0.000048064 -0.000024256 41 8 0.000364938 -0.000166243 0.000009904 42 1 0.000014301 -0.000029713 0.000017362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433952 RMS 0.000268479 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:06:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 300 Point Number: 9 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012480 -0.439134 -1.037558 2 6 1.901366 -0.485917 0.752279 3 6 3.055832 -0.571176 1.531087 4 6 0.641798 -0.480302 1.351332 5 6 2.949240 -0.637502 2.911343 6 6 0.549644 -0.541196 2.734545 7 6 1.696841 -0.616987 3.512003 8 8 -0.710831 -0.434599 -1.439119 9 14 -2.007873 0.447977 -1.465004 10 1 1.078198 0.448752 -1.561756 11 6 1.899692 -2.086031 -1.793174 12 6 3.700649 -0.054968 -1.612580 13 6 -2.599311 0.985111 0.246994 14 6 -3.528284 0.236536 0.975232 15 6 -2.052186 2.110792 0.871421 16 6 -3.893485 0.590041 2.268956 17 6 -2.408289 2.473056 2.164704 18 6 -3.331725 1.710264 2.867960 19 1 -3.980966 -0.633697 0.512807 20 1 -1.335261 2.719212 0.329105 21 1 -4.620741 -0.004081 2.809651 22 1 -1.970128 3.351562 2.623483 23 1 -3.616743 1.991133 3.874594 24 1 3.584685 0.624303 -2.459921 25 1 4.305107 0.455899 -0.866232 26 6 3.106346 -2.161702 -2.740385 27 6 4.263388 -1.404760 -2.080159 28 1 1.617218 -0.661322 4.590745 29 1 4.037638 -0.584810 1.074369 30 1 -0.239928 -0.434707 0.721081 31 1 3.368242 -3.197707 -2.952048 32 1 2.854051 -1.685334 -3.690350 33 1 4.628878 -1.971686 -1.219846 34 1 1.978421 -2.815169 -0.984311 35 1 0.921482 -2.185822 -2.259093 36 1 3.843986 -0.700708 3.516571 37 1 -0.427224 -0.525009 3.200264 38 1 5.101382 -1.263655 -2.761779 39 8 -1.761634 1.861290 -2.314037 40 1 -2.556850 2.374424 -2.474556 41 8 -3.350508 -0.295820 -2.110204 42 1 -3.132460 -1.059213 -2.649255 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.00314 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. Point Number 10 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:06:05 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.012045 -0.435803 -1.038494 2 6 0 1.900020 -0.484249 0.751399 3 6 0 3.054696 -0.570087 1.529931 4 6 0 0.640683 -0.479426 1.350940 5 6 0 2.948539 -0.637478 2.910178 6 6 0 0.548988 -0.541150 2.734138 7 6 0 1.696372 -0.617305 3.511269 8 8 0 -0.709396 -0.437424 -1.435770 9 14 0 -2.005930 0.445905 -1.463817 10 1 0 1.086458 0.459922 -1.563229 11 6 0 1.894836 -2.080897 -1.797144 12 6 0 3.702503 -0.056806 -1.610759 13 6 0 -2.598722 0.984452 0.247335 14 6 0 -3.527984 0.236236 0.975585 15 6 0 -2.051919 2.110470 0.871430 16 6 0 -3.893551 0.590236 2.269071 17 6 0 -2.408377 2.473237 2.164480 18 6 0 -3.331911 1.710654 2.867829 19 1 0 -3.980513 -0.634214 0.513409 20 1 0 -1.334853 2.718680 0.329063 21 1 0 -4.620946 -0.003689 2.809796 22 1 0 -1.970364 3.351940 2.623026 23 1 0 -3.617127 1.991849 3.874316 24 1 0 3.589583 0.622846 -2.458226 25 1 0 4.307645 0.452402 -0.863869 26 6 0 3.103750 -2.160648 -2.741140 27 6 0 4.261955 -1.407989 -2.078041 28 1 0 1.617070 -0.662330 4.590009 29 1 0 4.036440 -0.583484 1.073160 30 1 0 -0.241145 -0.434047 0.720912 31 1 0 3.362439 -3.197558 -2.952299 32 1 0 2.855618 -1.683296 -3.691696 33 1 0 4.623968 -1.976658 -1.217413 34 1 0 1.968337 -2.811022 -0.988648 35 1 0 0.917257 -2.176148 -2.265252 36 1 0 3.843513 -0.701192 3.515015 37 1 0 -0.427776 -0.525432 3.200097 38 1 0 5.101711 -1.269073 -2.757952 39 8 0 -1.758229 1.858677 -2.313441 40 1 0 -2.553359 2.371199 -2.476340 41 8 0 -3.348770 -0.296655 -2.110143 42 1 0 -3.131354 -1.061139 -2.647892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794049 0.000000 3 C 2.775240 1.395262 0.000000 4 C 2.755346 1.394777 2.422337 0.000000 5 C 4.063213 2.404828 1.385963 2.789696 0.000000 6 C 4.047763 2.399954 2.780202 1.387607 2.407927 7 C 4.564311 2.770570 2.402701 2.408425 1.389114 8 O 2.750286 3.405136 4.793889 3.096810 5.683993 9 Si 4.135509 4.585719 5.966967 3.972865 6.697187 10 H 1.390821 2.628849 3.808217 3.094103 4.968199 11 C 1.815385 3.007388 3.833699 3.748072 5.035139 12 C 1.824493 3.001907 3.247621 4.280773 4.620012 13 C 4.992960 4.759185 6.001897 3.722180 6.363450 14 C 5.932965 5.480200 6.655008 4.246275 6.815525 15 C 5.162084 4.729143 5.804870 3.766642 6.059066 16 C 6.846080 6.084678 7.083136 4.748307 6.980866 17 C 6.185603 5.413483 6.285669 4.321670 6.239324 18 C 6.958772 6.055574 6.912344 4.783189 6.705190 19 H 6.193426 5.887257 7.108557 4.699028 7.331867 20 H 4.798197 4.571818 5.614820 3.895491 6.022740 21 H 7.680666 6.854994 7.802201 5.480814 7.596636 22 H 6.604037 5.761875 6.467486 4.807819 6.339836 23 H 7.856002 6.806069 7.521494 5.532049 7.137989 24 H 2.371709 3.792357 4.196974 4.941737 5.551497 25 H 2.467626 3.046812 2.888883 4.384096 4.156734 26 C 2.658179 4.056736 4.557887 5.063430 5.855043 27 C 2.662310 3.799706 3.895769 5.072845 5.215465 28 H 5.646889 3.853141 3.382211 3.387971 2.143655 29 H 2.929004 2.162791 1.082885 3.408688 2.135668 30 H 2.858737 2.141971 3.396408 1.084719 3.874062 31 H 3.621258 4.818516 5.204680 5.771834 6.410457 32 H 3.050793 4.700210 5.342682 5.637679 6.684841 33 H 3.037826 3.677418 3.462508 4.970383 4.651610 34 H 2.376144 2.906253 3.541921 3.559871 4.570113 35 H 2.394222 3.595626 4.642358 4.004024 5.768768 36 H 4.915196 3.385529 2.140089 3.871760 1.082066 37 H 4.891463 3.378824 3.862520 2.136142 3.390591 38 H 3.632756 4.814803 4.802583 6.116152 6.096127 39 O 4.594028 5.316515 6.620774 4.964795 7.461277 40 H 5.548836 6.197134 7.493440 5.742477 8.266656 41 O 5.468650 5.981088 7.370840 5.284717 8.060762 42 H 5.425474 6.099402 7.480812 5.527867 8.248438 6 7 8 9 10 6 C 0.000000 7 C 1.387884 0.000000 8 O 4.356882 5.503932 0.000000 9 Si 5.012456 6.291974 1.569095 0.000000 10 H 4.445040 5.223308 2.011608 3.094017 0.000000 11 C 4.971382 5.510057 3.100583 4.659593 2.676556 12 C 5.390489 5.529366 4.431743 5.732410 2.667013 13 C 4.291821 5.627319 2.902434 1.889306 4.139302 14 C 4.507609 5.869593 3.769999 2.882932 5.271498 15 C 4.155175 5.334715 3.690163 2.868148 4.301311 16 C 4.607871 5.852218 4.992071 4.185499 6.285220 17 C 4.261109 5.311709 4.931560 4.175713 5.492096 18 C 4.488861 5.578265 5.478393 4.703294 6.381268 19 H 5.045461 6.419850 3.812903 2.995840 5.584241 20 H 4.467632 5.517567 3.669718 2.971577 3.813856 21 H 5.198347 6.385695 5.789057 5.030330 7.205050 22 H 4.638494 5.476206 5.694133 5.014837 5.935710 23 H 5.007255 5.930662 6.523287 5.786325 7.351014 24 H 6.128682 6.384128 4.544317 5.685941 2.663306 25 H 5.297198 5.206232 5.127335 6.342019 3.296241 26 C 6.255258 6.592058 4.383329 5.876606 3.510603 27 C 6.139593 6.200628 5.105765 6.565103 3.719933 28 H 2.144700 1.082587 6.463206 7.141647 6.277207 29 H 3.863025 3.379561 5.370198 6.633712 4.091655 30 H 2.165378 3.402007 2.206931 2.943097 2.789088 31 H 6.878050 7.156199 5.147625 6.656560 4.526231 32 H 6.922166 7.373119 4.398946 5.756005 3.500526 33 H 5.854990 5.725303 5.555330 7.062937 4.309349 34 H 4.585412 5.013543 3.606125 5.160248 3.436121 35 H 5.272830 6.033672 2.521349 4.007803 2.733191 36 H 3.389584 2.148782 6.731183 7.766633 5.893904 37 H 1.082327 2.148784 4.645247 5.018582 5.094419 38 H 7.170789 7.164096 6.017373 7.425261 4.532003 39 O 6.046526 7.210548 2.672534 1.667075 3.257541 40 H 6.727215 7.927347 3.517293 2.243131 4.211296 41 O 6.222488 7.560195 2.727799 1.665038 4.532413 42 H 6.540761 7.838315 2.779234 2.222565 4.613031 11 12 13 14 15 11 C 0.000000 12 C 2.720173 0.000000 13 C 5.811051 6.651479 0.000000 14 C 6.516449 7.684725 1.397750 0.000000 15 C 6.345527 6.631117 1.398715 2.387963 0.000000 16 C 7.561380 8.554051 2.432983 1.389986 2.766969 17 C 7.412977 7.615537 2.434781 2.769687 1.389474 18 C 7.965972 8.524356 2.816367 2.406853 2.404961 19 H 6.476979 7.992135 2.144812 1.084469 3.373565 20 H 6.163406 6.069694 2.147462 3.374959 1.085479 21 H 8.245854 9.424645 3.410575 2.148595 3.850563 22 H 7.999586 7.856583 3.412293 3.853291 2.148485 23 H 8.895754 9.373367 3.899614 3.390097 3.388402 24 H 3.258746 1.092190 6.763574 7.912035 6.717602 25 H 3.620808 1.087811 7.015394 8.051547 6.797390 26 C 1.535891 2.462198 7.165251 7.971135 7.607498 27 C 2.476885 1.535263 7.628894 8.527090 7.806659 28 H 6.548679 6.570023 6.272448 6.351619 5.914196 29 H 3.881669 2.755418 6.867735 7.609335 6.660795 30 H 3.689869 4.596886 2.791877 3.364141 3.126679 31 H 2.176046 3.432156 7.953760 8.642751 8.491839 32 H 2.161138 2.773622 7.237587 8.137475 7.700565 33 H 2.791974 2.165560 7.942349 8.726997 8.101564 34 H 1.091856 3.313617 6.065583 6.584340 6.621437 35 H 1.088053 3.560557 5.353933 6.006896 6.085218 36 H 5.824084 5.168044 7.417649 7.852799 7.046283 37 H 5.725942 6.357920 3.963781 3.891001 3.874081 38 H 3.444744 2.177941 8.567777 9.522442 8.704490 39 O 5.397377 5.829445 2.833420 4.072105 3.208280 40 H 6.330000 6.766111 3.056719 4.174177 3.395142 41 O 5.547692 7.073003 2.785949 3.136528 4.045473 42 H 5.198679 6.984693 3.584756 3.869119 4.859003 16 17 18 19 20 16 C 0.000000 17 C 2.400494 0.000000 18 C 1.388987 1.388938 0.000000 19 H 2.142240 3.854076 3.385614 0.000000 20 H 3.852381 2.140432 3.383739 4.274973 0.000000 21 H 1.083622 3.383351 2.145683 2.465991 4.935964 22 H 3.383924 1.083623 2.146522 4.937672 2.463160 23 H 2.148892 2.148569 1.083252 4.280648 4.278536 24 H 8.851310 7.795440 8.800981 8.229044 6.034200 25 H 8.780315 7.639347 8.594858 8.471788 6.196522 26 C 9.035031 8.713296 9.373646 7.944108 7.275657 27 C 9.455293 8.806601 9.584068 8.674826 7.358519 28 H 6.109224 5.649707 5.752336 6.924766 6.188758 29 H 8.105096 7.215967 7.923162 8.036630 6.348917 30 H 4.097074 3.902958 4.331492 3.750466 3.359974 31 H 9.708732 9.572965 10.137986 8.514740 8.236125 32 H 9.287140 8.903999 9.634925 8.094206 7.287245 33 H 9.554719 8.982908 9.673752 8.878907 7.742437 34 H 7.519509 7.551240 7.963077 6.510259 6.574574 35 H 7.166369 7.231815 7.714349 5.838379 5.980118 36 H 7.942438 7.140523 7.597537 8.380305 6.975764 37 H 3.758074 3.739960 3.680283 4.455566 4.426046 38 H 10.471043 9.728137 10.566654 9.674277 8.176870 39 O 5.212289 4.566416 5.417005 4.375400 2.810993 40 H 5.242792 4.644205 5.440828 4.473016 3.078277 41 O 4.501209 5.179676 5.367474 2.719571 4.370107 42 H 5.242567 6.014435 6.176264 3.301084 5.135826 21 22 23 24 25 21 H 0.000000 22 H 4.280271 0.000000 23 H 2.474475 2.475359 0.000000 24 H 9.775346 8.011247 9.690816 0.000000 25 H 9.665588 7.744621 9.360678 1.756883 0.000000 26 C 9.753783 9.214637 10.304255 2.839703 3.435337 27 C 10.235670 9.143235 10.443628 2.172767 2.222016 28 H 6.520415 5.731759 5.912165 7.431022 6.182767 29 H 8.848864 7.346518 8.547274 3.758404 2.213300 30 H 4.871478 4.576235 5.217871 5.089049 4.897838 31 H 10.350700 10.120225 11.056534 3.858910 4.310123 32 H 10.049353 9.408476 10.613559 2.716329 3.829646 33 H 10.275187 9.307424 10.468543 3.060554 2.474952 34 H 8.107277 8.157184 8.826856 4.071799 4.017197 35 H 7.819679 7.924227 8.696386 3.874653 4.513079 36 H 8.522378 7.143157 7.939944 6.123493 4.552014 37 H 4.243493 4.212672 4.118645 7.033800 6.316343 38 H 11.275243 10.016134 11.429730 2.440435 2.679845 39 O 6.157200 5.161738 6.462319 5.490659 6.393254 40 H 6.152906 5.225445 6.450297 6.386925 7.304466 41 O 5.090193 6.133118 6.412723 7.007666 7.793265 42 H 5.755297 6.971782 7.217749 6.931290 7.798221 26 27 28 29 30 26 C 0.000000 27 C 1.532199 0.000000 28 H 7.628952 7.212095 0.000000 29 H 4.231577 3.265078 4.269401 0.000000 30 H 5.114223 5.390790 4.298254 4.294665 0.000000 31 H 1.089353 2.185409 8.146171 4.846853 5.840830 32 H 1.092242 2.158114 8.435817 5.030684 5.533685 33 H 2.160245 1.093215 6.670460 2.744604 5.459495 34 H 2.187093 2.901028 5.988462 3.672877 3.668026 35 H 2.237735 3.436876 7.055209 4.838479 3.646092 36 H 6.466586 5.653047 2.472685 2.452291 4.956089 37 H 7.102387 7.115562 2.476285 4.945346 2.487879 38 H 2.187931 1.089389 8.154961 4.035128 6.430077 39 O 6.322716 6.853403 8.087381 7.142227 4.094560 40 H 7.253319 7.803166 8.748032 8.047021 4.841297 41 O 6.745935 7.691503 8.347773 8.047174 4.206076 42 H 6.331993 7.423345 8.665667 8.090220 4.482788 31 32 33 34 35 31 H 0.000000 32 H 1.759706 0.000000 33 H 2.468173 3.055356 0.000000 34 H 2.439028 3.060310 2.793004 0.000000 35 H 2.737559 2.456602 3.857132 1.771313 0.000000 36 H 6.949059 7.340105 4.963044 5.315134 6.644543 37 H 7.704412 7.721278 6.865899 5.339557 5.865494 38 H 2.604207 2.467467 1.761300 3.914854 4.309895 39 O 7.224603 5.977687 7.526188 6.119514 4.841525 40 H 8.138443 6.868264 8.485446 7.036645 5.724343 41 O 7.359673 6.551222 8.196580 5.987605 4.664283 42 H 6.842975 6.109046 7.939110 5.641102 4.216742 36 37 38 39 40 36 H 0.000000 37 H 4.286487 0.000000 38 H 6.423058 8.162511 0.000000 39 O 8.479584 6.152494 7.552429 0.000000 40 H 9.287406 6.717925 8.481214 0.959920 0.000000 41 O 9.139748 6.064915 8.530879 2.686374 2.807887 42 H 9.314492 6.464928 8.236426 3.243864 3.484889 41 42 41 O 0.000000 42 H 0.959624 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3540979 0.1856792 0.1362020 Leave Link 202 at Wed Feb 28 08:06:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.5303492551 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030195584 Hartrees. Nuclear repulsion after empirical dispersion term = 1969.5273296967 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3661 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 406.611 Ang**2 GePol: Cavity volume = 509.633 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155241300 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1969.5118055667 Hartrees. Leave Link 301 at Wed Feb 28 08:06:06 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43603 LenP2D= 93747. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:06:09 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:06:09 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000031 0.000024 -0.000037 Rot= 1.000000 -0.000001 0.000003 0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46522609649 Leave Link 401 at Wed Feb 28 08:06:18 2018, MaxMem= 3087007744 cpu: 97.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 6.84D-15 for 1184 268. Iteration 1 A^-1*A deviation from unit magnitude is 1.74D-14 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 8.53D-14 for 1939 1924. E= -1478.98174020398 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98174020398 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.38D-03 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 1.00D+00 E= -1478.98177503412 Delta-E= -0.000034830148 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98177503412 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-01 0.109D+01 Coeff: -0.906D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=3.34D-04 DE=-3.48D-05 OVMax= 4.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.13D+00 E= -1478.98177657949 Delta-E= -0.000001545362 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98177657949 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 8.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.425D+00 0.632D+00 Coeff: -0.567D-01 0.425D+00 0.632D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=4.68D-05 DE=-1.55D-06 OVMax= 1.91D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 1.00D+00 1.14D+00 8.98D-01 E= -1478.98177689082 Delta-E= -0.000000311335 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98177689082 IErMin= 4 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-02 0.425D-02 0.262D+00 0.743D+00 Coeff: -0.904D-02 0.425D-02 0.262D+00 0.743D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=2.52D-05 DE=-3.11D-07 OVMax= 9.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.14D+00 9.74D-01 9.97D-01 E= -1478.98177694080 Delta-E= -0.000000049977 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98177694080 IErMin= 5 ErrMin= 3.07D-06 ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.401D-01 0.614D-01 0.339D+00 0.639D+00 Coeff: 0.117D-02-0.401D-01 0.614D-01 0.339D+00 0.639D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=8.63D-06 DE=-5.00D-08 OVMax= 2.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.59D-08 CP: 1.00D+00 1.14D+00 9.94D-01 1.06D+00 9.35D-01 E= -1478.98177694682 Delta-E= -0.000000006017 Rises=F Damp=F DIIS: error= 9.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98177694682 IErMin= 6 ErrMin= 9.14D-07 ErrMax= 9.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 5.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.179D-01 0.921D-03 0.680D-01 0.261D+00 0.687D+00 Coeff: 0.140D-02-0.179D-01 0.921D-03 0.680D-01 0.261D+00 0.687D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=3.95D-06 DE=-6.02D-09 OVMax= 6.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.14D+00 1.00D+00 1.07D+00 1.02D+00 CP: 1.09D+00 E= -1478.98177694748 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98177694748 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.639D-03-0.607D-02-0.189D-01-0.195D-02 0.187D+00 Coeff-Com: 0.840D+00 Coeff: 0.264D-03-0.639D-03-0.607D-02-0.189D-01-0.195D-02 0.187D+00 Coeff: 0.840D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=1.31D-06 DE=-6.68D-10 OVMax= 3.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.14D+00 1.00D+00 1.08D+00 1.05D+00 CP: 1.23D+00 1.12D+00 E= -1478.98177694749 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98177694749 IErMin= 8 ErrMin= 6.47D-08 ErrMax= 6.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-04 0.175D-02-0.276D-02-0.162D-01-0.301D-01 0.678D-02 Coeff-Com: 0.382D+00 0.658D+00 Coeff: -0.358D-04 0.175D-02-0.276D-02-0.162D-01-0.301D-01 0.678D-02 Coeff: 0.382D+00 0.658D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=4.61D-07 DE=-1.09D-11 OVMax= 9.06D-07 Error on total polarization charges = 0.00860 SCF Done: E(RM062X) = -1478.98177695 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0036 KE= 1.473706463758D+03 PE=-7.419310254302D+03 EE= 2.497110208030D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.74 (included in total energy above) Leave Link 502 at Wed Feb 28 08:21:08 2018, MaxMem= 3087007744 cpu: 10621.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:21:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50003635D+02 Leave Link 801 at Wed Feb 28 08:21:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:21:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:21:09 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:21:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:21:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43603 LenP2D= 93747. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 08:21:31 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:21:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:25:48 2018, MaxMem= 3087007744 cpu: 3080.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.46322604D+00-1.18591700D+00 4.17714176D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000231671 0.001447865 -0.000420457 2 6 -0.000227169 0.000278792 -0.000147855 3 6 -0.000191660 0.000182702 -0.000194060 4 6 -0.000186810 0.000145371 -0.000063401 5 6 -0.000117534 0.000004114 -0.000197048 6 6 -0.000109870 0.000005831 -0.000067572 7 6 -0.000077971 -0.000055134 -0.000122764 8 8 0.000340097 -0.000617944 0.000746482 9 14 0.000774523 -0.000803584 0.000467938 10 1 0.000120600 0.000139926 -0.000010514 11 6 -0.000821006 0.000854704 -0.000668621 12 6 0.000293887 -0.000303119 0.000298342 13 6 0.000103008 -0.000112736 0.000057795 14 6 0.000053372 -0.000052565 0.000059051 15 6 0.000047942 -0.000055688 0.000002505 16 6 -0.000011028 0.000032476 0.000017486 17 6 -0.000015010 0.000030588 -0.000038424 18 6 -0.000033623 0.000066575 -0.000024275 19 1 0.000006800 -0.000007479 0.000008434 20 1 0.000006165 -0.000007685 -0.000000328 21 1 -0.000002918 0.000005490 0.000001719 22 1 -0.000003444 0.000005267 -0.000006491 23 1 -0.000005836 0.000010181 -0.000004344 24 1 0.000067585 -0.000025684 0.000026625 25 1 0.000031955 -0.000048189 0.000032083 26 6 -0.000440305 0.000178781 -0.000130500 27 6 -0.000251185 -0.000542617 0.000366641 28 1 -0.000001956 -0.000014268 -0.000010701 29 1 -0.000017282 0.000018415 -0.000016888 30 1 -0.000016727 0.000009198 -0.000001733 31 1 -0.000083363 0.000010033 -0.000004143 32 1 0.000026022 0.000022213 -0.000007966 33 1 -0.000075428 -0.000062225 0.000027891 34 1 -0.000143667 0.000072313 -0.000076215 35 1 -0.000039379 0.000137236 -0.000080317 36 1 -0.000006826 -0.000006627 -0.000021983 37 1 -0.000007541 -0.000006064 -0.000002385 38 1 -0.000002594 -0.000078442 0.000059241 39 8 0.000770805 -0.000583370 0.000133855 40 1 0.000053892 -0.000046802 -0.000023635 41 8 0.000406985 -0.000197696 0.000021482 42 1 0.000018166 -0.000030153 0.000015048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447865 RMS 0.000274045 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:25:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 300 Point Number: 10 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.012045 -0.435803 -1.038494 2 6 1.900020 -0.484249 0.751399 3 6 3.054696 -0.570087 1.529931 4 6 0.640683 -0.479426 1.350940 5 6 2.948539 -0.637478 2.910178 6 6 0.548988 -0.541150 2.734138 7 6 1.696372 -0.617305 3.511269 8 8 -0.709396 -0.437424 -1.435770 9 14 -2.005930 0.445905 -1.463817 10 1 1.086458 0.459922 -1.563229 11 6 1.894836 -2.080897 -1.797144 12 6 3.702503 -0.056806 -1.610759 13 6 -2.598722 0.984452 0.247335 14 6 -3.527984 0.236236 0.975585 15 6 -2.051919 2.110470 0.871430 16 6 -3.893551 0.590236 2.269071 17 6 -2.408377 2.473237 2.164480 18 6 -3.331911 1.710654 2.867829 19 1 -3.980513 -0.634214 0.513409 20 1 -1.334853 2.718680 0.329063 21 1 -4.620946 -0.003689 2.809796 22 1 -1.970364 3.351940 2.623026 23 1 -3.617127 1.991849 3.874316 24 1 3.589583 0.622846 -2.458226 25 1 4.307645 0.452402 -0.863869 26 6 3.103750 -2.160648 -2.741140 27 6 4.261955 -1.407989 -2.078041 28 1 1.617070 -0.662330 4.590009 29 1 4.036440 -0.583484 1.073160 30 1 -0.241145 -0.434047 0.720912 31 1 3.362439 -3.197558 -2.952299 32 1 2.855618 -1.683296 -3.691696 33 1 4.623968 -1.976658 -1.217413 34 1 1.968337 -2.811022 -0.988648 35 1 0.917257 -2.176148 -2.265252 36 1 3.843513 -0.701192 3.515015 37 1 -0.427776 -0.525432 3.200097 38 1 5.101711 -1.269073 -2.757952 39 8 -1.758229 1.858677 -2.313441 40 1 -2.553359 2.371199 -2.476340 41 8 -3.348770 -0.296655 -2.110143 42 1 -3.131354 -1.061139 -2.647892 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.11464 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. Point Number 11 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:25:49 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.011478 -0.432490 -1.039451 2 6 0 1.898665 -0.482619 0.750514 3 6 0 3.053553 -0.569004 1.528765 4 6 0 0.639571 -0.478571 1.350569 5 6 0 2.947842 -0.637449 2.909005 6 6 0 0.548338 -0.541122 2.733748 7 6 0 1.695914 -0.617637 3.510542 8 8 0 -0.707838 -0.440137 -1.432452 9 14 0 -2.003923 0.443864 -1.462615 10 1 0 1.094152 0.470706 -1.564556 11 6 0 1.889962 -2.075781 -1.801150 12 6 0 3.704166 -0.058574 -1.609007 13 6 0 -2.598088 0.983773 0.247685 14 6 0 -3.527648 0.235914 0.975934 15 6 0 -2.051616 2.110131 0.871449 16 6 0 -3.893616 0.590430 2.269166 17 6 0 -2.408467 2.473422 2.164247 18 6 0 -3.332122 1.711059 2.867671 19 1 0 -3.980005 -0.634763 0.514007 20 1 0 -1.334389 2.718122 0.329045 21 1 0 -4.621160 -0.003294 2.809912 22 1 0 -1.970614 3.352327 2.622560 23 1 0 -3.617569 1.992597 3.873996 24 1 0 3.594266 0.621336 -2.456682 25 1 0 4.309934 0.449093 -0.861612 26 6 0 3.101140 -2.159574 -2.741881 27 6 0 4.260406 -1.411167 -2.075823 28 1 0 1.616944 -0.663354 4.589279 29 1 0 4.035230 -0.582160 1.071930 30 1 0 -0.242372 -0.433404 0.720786 31 1 0 3.356666 -3.197363 -2.952553 32 1 0 2.857217 -1.681234 -3.693020 33 1 0 4.618806 -1.981509 -1.214792 34 1 0 1.958210 -2.806904 -0.993071 35 1 0 0.913082 -2.166527 -2.271509 36 1 0 3.843050 -0.701656 3.513445 37 1 0 -0.428320 -0.525870 3.199951 38 1 0 5.102013 -1.274497 -2.753912 39 8 0 -1.754727 1.856066 -2.312841 40 1 0 -2.549712 2.368084 -2.478034 41 8 0 -3.346879 -0.297612 -2.110037 42 1 0 -3.130015 -1.063025 -2.646675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794217 0.000000 3 C 2.774940 1.395315 0.000000 4 C 2.756165 1.394776 2.422240 0.000000 5 C 4.063138 2.404959 1.385973 2.789639 0.000000 6 C 4.048409 2.400005 2.780084 1.387596 2.407824 7 C 4.564679 2.770756 2.402704 2.408461 1.389087 8 O 2.747578 3.400148 4.788891 3.092280 5.679012 9 Si 4.131646 4.581102 5.962576 3.968998 6.693301 10 H 1.390319 2.629756 3.806427 3.099310 4.967587 11 C 1.815311 3.008194 3.835708 3.748051 5.037208 12 C 1.824665 3.001164 3.244911 4.281031 4.617310 13 C 4.991053 4.756461 5.999444 3.719843 6.361471 14 C 5.932154 5.478318 6.653249 4.244591 6.814066 15 C 5.159960 4.726700 5.802808 3.764760 6.057674 16 C 6.845687 6.083441 7.082065 4.747248 6.980160 17 C 6.184167 5.411857 6.284414 4.320517 6.238769 18 C 6.958050 6.054395 6.911455 4.782303 6.704860 19 H 6.192899 5.885392 7.106687 4.697308 7.330149 20 H 4.795202 4.568918 5.612358 3.893440 6.021093 21 H 7.680735 6.854122 7.801448 5.480042 7.596168 22 H 6.602440 5.760441 6.466489 4.806954 6.339683 23 H 7.855519 6.805267 7.521022 5.531509 7.138135 24 H 2.371564 3.792082 4.194409 4.943195 5.549144 25 H 2.468141 3.046515 2.885986 4.384731 4.153724 26 C 2.658656 4.056470 4.557477 5.062928 5.854304 27 C 2.662622 3.798448 3.893429 5.071523 5.212483 28 H 5.647261 3.853329 3.382232 3.388015 2.143661 29 H 2.928464 2.162898 1.082848 3.408647 2.135489 30 H 2.859768 2.141808 3.396224 1.084660 3.873939 31 H 3.621328 4.817501 5.204072 5.769861 6.409225 32 H 3.052223 4.701116 5.342531 5.639339 6.684641 33 H 3.037823 3.675360 3.460100 4.967315 4.648045 34 H 2.375464 2.906189 3.545085 3.557048 4.572975 35 H 2.394019 3.597159 4.644974 4.005428 5.772007 36 H 4.914872 3.385617 2.140060 3.871703 1.082066 37 H 4.892225 3.378827 3.862405 2.136082 3.390512 38 H 3.633147 4.813472 4.799503 6.115035 6.092201 39 O 4.587299 5.310448 6.615018 4.960218 7.456504 40 H 5.542308 6.191775 7.488491 5.738742 8.262960 41 O 5.465925 5.977684 7.367501 5.282075 8.057902 42 H 5.423623 6.096342 7.477625 5.525334 8.245426 6 7 8 9 10 6 C 0.000000 7 C 1.387874 0.000000 8 O 4.352632 5.499338 0.000000 9 Si 5.009360 6.288709 1.569140 0.000000 10 H 4.449396 5.225249 2.023426 3.099867 0.000000 11 C 4.971965 5.511615 3.091898 4.650328 2.678411 12 C 5.389956 5.527694 4.431991 5.732028 2.663510 13 C 4.290198 5.625761 2.902313 1.889355 4.144887 14 C 4.506368 5.868423 3.769442 2.882968 5.279228 15 C 4.154162 5.333808 3.690198 2.868201 4.303218 16 C 4.607298 5.851776 4.991315 4.185524 6.292025 17 C 4.260809 5.311600 4.931249 4.175751 5.493922 18 C 4.488677 5.578284 5.477734 4.703326 6.385531 19 H 5.043997 6.418377 3.812303 2.995892 5.593706 20 H 4.466534 5.516516 3.670155 2.971628 3.812402 21 H 5.197958 6.385431 5.788141 5.030345 7.212866 22 H 4.638580 5.476546 5.693901 5.014870 5.935357 23 H 5.007462 5.931148 6.522509 5.786350 7.354883 24 H 6.129401 6.383303 4.547953 5.688531 2.658788 25 H 5.296862 5.204492 5.127828 6.342398 3.291786 26 C 6.254495 6.591284 4.379427 5.871633 3.511762 27 C 6.137460 6.197886 5.102968 6.561934 3.718603 28 H 2.144727 1.082589 6.458768 7.138769 6.279258 29 H 3.862867 3.379421 5.365519 6.629329 4.087729 30 H 2.165373 3.402004 2.202985 2.939371 2.797588 31 H 6.875780 7.154347 5.141323 6.649388 4.527720 32 H 6.923448 7.373680 4.400012 5.755122 3.502800 33 H 5.851017 5.721209 5.549445 7.057222 4.308002 34 H 4.583742 5.014401 3.591999 5.146499 3.437429 35 H 5.275186 6.036887 2.512334 3.997170 2.736343 36 H 3.389517 2.148781 6.726134 7.762762 5.892111 37 H 1.082330 2.148781 4.641621 5.016217 5.100158 38 H 7.168557 7.160751 6.016376 7.423916 4.530260 39 O 6.043069 7.206796 2.672752 1.667123 3.255037 40 H 6.724883 7.924828 3.517363 2.243119 4.208589 41 O 6.220471 7.557981 2.728364 1.665075 4.539892 42 H 6.538472 7.835769 2.780156 2.222790 4.622434 11 12 13 14 15 11 C 0.000000 12 C 2.719812 0.000000 13 C 5.805272 6.652232 0.000000 14 C 6.512037 7.685556 1.397756 0.000000 15 C 6.340400 6.632116 1.398712 2.387945 0.000000 16 C 7.558169 8.554982 2.433001 1.389987 2.766960 17 C 7.409191 7.616609 2.434794 2.769675 1.389479 18 C 7.962927 8.525350 2.816394 2.406856 2.404966 19 H 6.472480 7.992850 2.144826 1.084472 3.373558 20 H 6.157570 6.070677 2.147445 3.374938 1.085480 21 H 8.243288 9.425548 3.410591 2.148596 3.850554 22 H 7.996100 7.857705 3.412302 3.853280 2.148488 23 H 8.893361 9.374349 3.899641 3.390102 3.388409 24 H 3.257118 1.092204 6.766846 7.915369 6.720785 25 H 3.621324 1.087787 7.016921 8.052932 6.799401 26 C 1.535887 2.461960 7.162355 7.968773 7.605092 27 C 2.477128 1.535197 7.627147 8.525250 7.805612 28 H 6.550348 6.568181 6.271279 6.350730 5.913781 29 H 3.884284 2.751575 6.865306 7.607601 6.658702 30 H 3.688416 4.598216 2.789554 3.362459 3.125001 31 H 2.175982 3.431890 7.948743 8.637950 8.487756 32 H 2.161116 2.773708 7.238216 8.138863 7.701004 33 H 2.792721 2.165560 7.938217 8.722440 8.098669 34 H 1.091875 3.313768 6.055456 6.574980 6.613045 35 H 1.088011 3.559850 5.347807 6.003140 6.079262 36 H 5.826465 5.164529 7.415801 7.851445 7.045096 37 H 5.726052 6.357821 3.962674 3.890039 3.873696 38 H 3.444863 2.177901 8.567433 9.521772 8.704789 39 O 5.385629 5.827585 2.833452 4.072368 3.208176 40 H 6.317975 6.764234 3.057483 4.175212 3.396126 41 O 5.539115 7.072864 2.785945 3.136964 4.045268 42 H 5.190449 6.985106 3.584641 3.868934 4.858916 16 17 18 19 20 16 C 0.000000 17 C 2.400486 0.000000 18 C 1.388990 1.388935 0.000000 19 H 2.142228 3.854067 3.385611 0.000000 20 H 3.852373 2.140441 3.383746 4.274965 0.000000 21 H 1.083622 3.383344 2.145685 2.465971 4.935957 22 H 3.383917 1.083623 2.146519 4.937664 2.463171 23 H 2.148896 2.148572 1.083252 4.280643 4.278548 24 H 8.854545 7.798462 8.804038 8.232397 6.037253 25 H 8.781798 7.641377 8.596576 8.472907 6.198753 26 C 9.033257 8.711517 9.372072 7.941566 7.272993 27 C 9.453750 8.805799 9.582949 8.672623 7.357728 28 H 6.109105 5.650139 5.752827 6.923474 6.188242 29 H 8.104008 7.214636 7.922210 8.034801 6.346381 30 H 4.096010 3.901946 4.330634 3.748760 3.358285 31 H 9.704654 9.569546 10.134471 8.509448 8.232123 32 H 9.288803 8.904840 9.636298 8.095788 7.287037 33 H 9.550610 8.980361 9.670513 8.873670 7.740187 34 H 7.511853 7.544426 7.956439 6.500144 6.566210 35 H 7.163999 7.227569 7.711589 5.835041 5.972755 36 H 7.941896 7.140233 7.597454 8.378621 6.974322 37 H 3.757760 3.740243 3.680533 4.454281 4.425670 38 H 10.470463 9.728437 10.566474 9.673241 8.177585 39 O 5.212625 4.566489 5.417279 4.375746 2.810585 40 H 5.244238 4.645624 5.442463 4.473827 3.078835 41 O 4.501662 5.179648 5.367733 2.720317 4.369655 42 H 5.242375 6.014322 6.176116 3.300879 5.135782 21 22 23 24 25 21 H 0.000000 22 H 4.280268 0.000000 23 H 2.474481 2.475362 0.000000 24 H 9.778569 8.014044 9.693730 0.000000 25 H 9.666912 7.746838 9.362354 1.756729 0.000000 26 C 9.752224 9.213087 10.302980 2.838657 3.435366 27 C 10.233999 9.142828 10.442627 2.172525 2.222011 28 H 6.520411 5.732735 5.913191 7.430060 6.180772 29 H 8.848094 7.345394 8.546712 3.754191 2.208513 30 H 4.870650 4.575513 5.217295 5.092011 4.899619 31 H 10.346680 10.117324 11.053389 3.858084 4.310151 32 H 10.051355 9.409104 10.615066 2.715438 3.829563 33 H 10.270762 9.305672 10.465522 3.060519 2.475473 34 H 8.100063 8.151354 8.821160 4.070832 4.018632 35 H 7.818456 7.919935 8.694386 3.872367 4.513080 36 H 8.522061 7.143329 7.940392 6.120018 4.547893 37 H 4.243244 4.213368 4.119262 7.035253 6.316479 38 H 11.274404 10.016786 11.429531 2.440456 2.679357 39 O 6.157618 5.161743 6.462644 5.491537 6.392633 40 H 6.154405 5.226867 6.452100 6.387492 7.304114 41 O 5.090807 6.132996 6.413033 7.010287 7.793774 42 H 5.755075 6.971684 7.217596 6.934633 7.799089 26 27 28 29 30 26 C 0.000000 27 C 1.532202 0.000000 28 H 7.628068 7.209071 0.000000 29 H 4.231538 3.262868 4.269244 0.000000 30 H 5.113590 5.389996 4.298275 4.294567 0.000000 31 H 1.089350 2.185383 8.144143 4.847288 5.838319 32 H 1.092233 2.158055 8.436280 5.029952 5.535902 33 H 2.160328 1.093213 6.666030 2.743690 5.456569 34 H 2.187158 2.901817 5.989482 3.678005 3.662427 35 H 2.238057 3.437069 7.058709 4.841138 3.645905 36 H 6.465683 5.649559 2.472738 2.451981 4.955963 37 H 7.101511 7.113488 2.476335 4.945192 2.487848 38 H 2.187921 1.089397 8.151175 4.031677 6.429884 39 O 6.315765 6.849293 8.084237 7.136191 4.090450 40 H 7.245787 7.798860 8.746287 8.041619 4.837830 41 O 6.741148 7.688431 8.345905 8.043719 4.203566 42 H 6.327620 7.420606 8.663278 8.087026 4.480480 31 32 33 34 35 31 H 0.000000 32 H 1.759656 0.000000 33 H 2.468018 3.055318 0.000000 34 H 2.438793 3.060240 2.794496 0.000000 35 H 2.738165 2.456800 3.857885 1.771096 0.000000 36 H 6.947968 7.339249 4.959441 5.319152 6.648027 37 H 7.701708 7.722867 6.861657 5.336673 5.867538 38 H 2.604440 2.467076 1.761319 3.915652 4.309939 39 O 7.216143 5.973895 7.520280 6.104996 4.827025 40 H 8.129248 6.863530 8.479527 7.021892 5.709316 41 O 7.352272 6.550653 8.190794 5.973954 4.654695 42 H 6.835641 6.109335 7.933355 5.627215 4.207742 36 37 38 39 40 36 H 0.000000 37 H 4.286465 0.000000 38 H 6.418170 8.160485 0.000000 39 O 8.474825 6.150110 7.550487 0.000000 40 H 9.283778 6.716754 8.478997 0.959923 0.000000 41 O 9.136842 6.063503 8.529516 2.685964 2.806569 42 H 9.311354 6.463028 8.235442 3.244064 3.483920 41 42 41 O 0.000000 42 H 0.959618 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3543110 0.1858026 0.1362901 Leave Link 202 at Wed Feb 28 08:25:49 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.9188100861 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030202887 Hartrees. Nuclear repulsion after empirical dispersion term = 1969.9157897974 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3659 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 406.472 Ang**2 GePol: Cavity volume = 509.529 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155162661 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1969.9002735313 Hartrees. Leave Link 301 at Wed Feb 28 08:25:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43613 LenP2D= 93763. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:25:52 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:25:53 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000035 0.000024 -0.000036 Rot= 1.000000 -0.000002 0.000003 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46530048970 Leave Link 401 at Wed Feb 28 08:26:01 2018, MaxMem= 3087007744 cpu: 95.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 9.94D-15 for 2707 661. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-13 for 1939 1923. E= -1478.98183459790 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98183459790 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=2.30D-03 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -1478.98186789337 Delta-E= -0.000033295469 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98186789337 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-01 0.109D+01 Coeff: -0.914D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=3.21D-04 DE=-3.33D-05 OVMax= 3.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.13D+00 E= -1478.98186935538 Delta-E= -0.000001462012 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98186935538 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 7.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.433D+00 0.625D+00 Coeff: -0.575D-01 0.433D+00 0.625D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=6.34D-05 DE=-1.46D-06 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.09D-07 CP: 1.00D+00 1.14D+00 8.90D-01 E= -1478.98186966143 Delta-E= -0.000000306048 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98186966143 IErMin= 4 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-02 0.401D-02 0.257D+00 0.747D+00 Coeff: -0.891D-02 0.401D-02 0.257D+00 0.747D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=2.31D-05 DE=-3.06D-07 OVMax= 8.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.14D+00 9.65D-01 9.88D-01 E= -1478.98186970827 Delta-E= -0.000000046834 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98186970827 IErMin= 5 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.402D-01 0.614D-01 0.343D+00 0.635D+00 Coeff: 0.118D-02-0.402D-01 0.614D-01 0.343D+00 0.635D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=8.75D-06 DE=-4.68D-08 OVMax= 2.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.31D-08 CP: 1.00D+00 1.14D+00 9.85D-01 1.05D+00 9.23D-01 E= -1478.98186971424 Delta-E= -0.000000005978 Rises=F Damp=F DIIS: error= 8.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98186971424 IErMin= 6 ErrMin= 8.13D-07 ErrMax= 8.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 5.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.180D-01 0.138D-02 0.693D-01 0.256D+00 0.690D+00 Coeff: 0.140D-02-0.180D-01 0.138D-02 0.693D-01 0.256D+00 0.690D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=3.59D-06 DE=-5.98D-09 OVMax= 6.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.14D+00 9.91D-01 1.06D+00 1.01D+00 CP: 1.10D+00 E= -1478.98186971476 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98186971476 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.597D-03-0.595D-02-0.191D-01-0.201D-02 0.189D+00 Coeff-Com: 0.839D+00 Coeff: 0.257D-03-0.597D-03-0.595D-02-0.191D-01-0.201D-02 0.189D+00 Coeff: 0.839D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.77D-06 DE=-5.17D-10 OVMax= 3.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.14D+00 9.92D-01 1.07D+00 1.04D+00 CP: 1.24D+00 1.10D+00 E= -1478.98186971467 Delta-E= 0.000000000089 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98186971476 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-04 0.175D-02-0.278D-02-0.166D-01-0.301D-01 0.668D-02 Coeff-Com: 0.393D+00 0.648D+00 Coeff: -0.344D-04 0.175D-02-0.278D-02-0.166D-01-0.301D-01 0.668D-02 Coeff: 0.393D+00 0.648D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=4.38D-07 DE= 8.87D-11 OVMax= 8.82D-07 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98186971 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0036 KE= 1.473704906668D+03 PE=-7.420085443994D+03 EE= 2.497498394081D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.74 (included in total energy above) Leave Link 502 at Wed Feb 28 08:40:46 2018, MaxMem= 3087007744 cpu: 10556.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 08:40:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49082000D+02 Leave Link 801 at Wed Feb 28 08:40:46 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 08:40:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 08:40:47 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 08:40:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 08:40:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43613 LenP2D= 93763. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 369 Leave Link 701 at Wed Feb 28 08:41:09 2018, MaxMem= 3087007744 cpu: 266.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 08:41:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 08:45:27 2018, MaxMem= 3087007744 cpu: 3085.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.45915809D+00-1.18194967D+00 4.12641795D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000294125 0.001463772 -0.000436482 2 6 -0.000232589 0.000275962 -0.000150686 3 6 -0.000195760 0.000184058 -0.000198872 4 6 -0.000189341 0.000143385 -0.000060849 5 6 -0.000118217 0.000005084 -0.000201623 6 6 -0.000110407 0.000003053 -0.000065175 7 6 -0.000076986 -0.000057805 -0.000123350 8 8 0.000370757 -0.000604613 0.000751602 9 14 0.000810062 -0.000803318 0.000480733 10 1 0.000118040 0.000135830 -0.000007522 11 6 -0.000835215 0.000864384 -0.000684764 12 6 0.000266928 -0.000296108 0.000291148 13 6 0.000112026 -0.000117387 0.000060092 14 6 0.000060185 -0.000056811 0.000058840 15 6 0.000054522 -0.000058925 0.000004041 16 6 -0.000010935 0.000032588 0.000014189 17 6 -0.000015596 0.000031590 -0.000040398 18 6 -0.000038149 0.000069784 -0.000029030 19 1 0.000007652 -0.000007997 0.000008499 20 1 0.000006969 -0.000008142 0.000000019 21 1 -0.000003085 0.000005595 0.000001341 22 1 -0.000003712 0.000005483 -0.000006701 23 1 -0.000006718 0.000010765 -0.000004963 24 1 0.000065834 -0.000026270 0.000024376 25 1 0.000029507 -0.000046108 0.000031579 26 6 -0.000447469 0.000184328 -0.000129786 27 6 -0.000272061 -0.000541026 0.000387856 28 1 -0.000001589 -0.000014656 -0.000010712 29 1 -0.000017788 0.000018731 -0.000017627 30 1 -0.000017123 0.000009047 -0.000000931 31 1 -0.000084057 0.000010051 -0.000004098 32 1 0.000026834 0.000022939 -0.000007907 33 1 -0.000079774 -0.000061663 0.000030616 34 1 -0.000146701 0.000072706 -0.000078086 35 1 -0.000040202 0.000137859 -0.000083493 36 1 -0.000006711 -0.000006440 -0.000022560 37 1 -0.000007514 -0.000006373 -0.000002021 38 1 -0.000003348 -0.000079783 0.000063384 39 8 0.000802733 -0.000591489 0.000137208 40 1 0.000055753 -0.000045421 -0.000022753 41 8 0.000445676 -0.000226102 0.000031702 42 1 0.000021697 -0.000030560 0.000013164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463772 RMS 0.000279326 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 08:45:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 300 Point Number: 11 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.011478 -0.432490 -1.039451 2 6 1.898665 -0.482619 0.750514 3 6 3.053553 -0.569004 1.528765 4 6 0.639571 -0.478571 1.350569 5 6 2.947842 -0.637449 2.909005 6 6 0.548338 -0.541122 2.733748 7 6 1.695914 -0.617637 3.510542 8 8 -0.707838 -0.440137 -1.432452 9 14 -2.003923 0.443864 -1.462615 10 1 1.094152 0.470706 -1.564556 11 6 1.889962 -2.075781 -1.801150 12 6 3.704166 -0.058574 -1.609007 13 6 -2.598088 0.983773 0.247685 14 6 -3.527648 0.235914 0.975934 15 6 -2.051616 2.110131 0.871449 16 6 -3.893616 0.590430 2.269166 17 6 -2.408467 2.473422 2.164247 18 6 -3.332122 1.711059 2.867671 19 1 -3.980005 -0.634763 0.514007 20 1 -1.334389 2.718122 0.329045 21 1 -4.621160 -0.003294 2.809912 22 1 -1.970614 3.352327 2.622560 23 1 -3.617569 1.992597 3.873996 24 1 3.594266 0.621336 -2.456682 25 1 4.309934 0.449093 -0.861612 26 6 3.101140 -2.159574 -2.741881 27 6 4.260406 -1.411167 -2.075823 28 1 1.616944 -0.663354 4.589279 29 1 4.035230 -0.582160 1.071930 30 1 -0.242372 -0.433404 0.720786 31 1 3.356666 -3.197363 -2.952553 32 1 2.857217 -1.681234 -3.693020 33 1 4.618806 -1.981509 -1.214792 34 1 1.958210 -2.806904 -0.993071 35 1 0.913082 -2.166527 -2.271509 36 1 3.843050 -0.701656 3.513445 37 1 -0.428320 -0.525870 3.199951 38 1 5.102013 -1.274497 -2.753912 39 8 -1.754727 1.856066 -2.312841 40 1 -2.549712 2.368084 -2.478034 41 8 -3.346879 -0.297612 -2.110037 42 1 -3.130015 -1.063025 -2.646675 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.22615 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. Point Number 12 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 08:45:27 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.010786 -0.429198 -1.040427 2 6 0 1.897295 -0.481029 0.749625 3 6 0 3.052403 -0.567932 1.527587 4 6 0 0.638458 -0.477744 1.350221 5 6 0 2.947153 -0.637416 2.907822 6 6 0 0.547695 -0.541110 2.733381 7 6 0 1.695472 -0.617978 3.509823 8 8 0 -0.706176 -0.442755 -1.429158 9 14 0 -2.001857 0.441851 -1.461400 10 1 0 1.101399 0.481164 -1.565741 11 6 0 1.885080 -2.070685 -1.805192 12 6 0 3.705650 -0.060275 -1.607320 13 6 0 -2.597411 0.983079 0.248042 14 6 0 -3.527278 0.235574 0.976274 15 6 0 -2.051280 2.109781 0.871475 16 6 0 -3.893679 0.590622 2.269239 17 6 0 -2.408559 2.473610 2.164008 18 6 0 -3.332355 1.711476 2.867488 19 1 0 -3.979446 -0.635337 0.514596 20 1 0 -1.333877 2.717544 0.329049 21 1 0 -4.621381 -0.002898 2.809998 22 1 0 -1.970879 3.352723 2.622088 23 1 0 -3.618063 1.993373 3.873639 24 1 0 3.598745 0.619781 -2.455279 25 1 0 4.311991 0.445963 -0.859453 26 6 0 3.098534 -2.158489 -2.742604 27 6 0 4.258761 -1.414288 -2.073517 28 1 0 1.616849 -0.664385 4.588558 29 1 0 4.034005 -0.580839 1.070669 30 1 0 -0.243612 -0.432785 0.720710 31 1 0 3.350940 -3.197136 -2.952789 32 1 0 2.858859 -1.679175 -3.694323 33 1 0 4.613436 -1.986234 -1.212009 34 1 0 1.948049 -2.802805 -0.997564 35 1 0 0.908963 -2.156973 -2.277867 36 1 0 3.842602 -0.702099 3.511855 37 1 0 -0.428853 -0.526323 3.199836 38 1 0 5.102287 -1.279910 -2.749688 39 8 0 -1.751150 1.853464 -2.312236 40 1 0 -2.545941 2.365072 -2.479626 41 8 0 -3.344853 -0.298674 -2.109892 42 1 0 -3.128465 -1.064885 -2.645574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794395 0.000000 3 C 2.774691 1.395368 0.000000 4 C 2.756962 1.394775 2.422132 0.000000 5 C 4.063104 2.405093 1.385985 2.789568 0.000000 6 C 4.049048 2.400066 2.779968 1.387583 2.407718 7 C 4.565067 2.770953 2.402713 2.408491 1.389061 8 O 2.744663 3.395088 4.783819 3.087752 5.673985 9 Si 4.127620 4.576431 5.958124 3.965113 6.689366 10 H 1.389855 2.630624 3.804693 3.104295 4.966970 11 C 1.815254 3.009027 3.837750 3.748087 5.039321 12 C 1.824839 3.000395 3.242234 4.281238 4.614641 13 C 4.989004 4.753692 5.996938 3.717479 6.359452 14 C 5.931202 5.476393 6.651449 4.242878 6.812580 15 C 5.157728 4.724234 5.800707 3.762867 6.056247 16 C 6.845190 6.082191 7.080985 4.746184 6.979459 17 C 6.182662 5.410245 6.283162 4.319381 6.238221 18 C 6.957259 6.053236 6.910584 4.781437 6.704561 19 H 6.192210 5.883462 7.104758 4.695544 7.328390 20 H 4.792100 4.565986 5.609839 3.891370 6.019389 21 H 7.680700 6.853239 7.800693 5.479264 7.595715 22 H 6.600803 5.759040 6.465510 4.806117 6.339550 23 H 7.854988 6.804506 7.520596 5.531006 7.138341 24 H 2.371450 3.791850 4.191941 4.944663 5.546888 25 H 2.468644 3.046179 2.883141 4.385287 4.150766 26 C 2.659144 4.056169 4.557030 5.062419 5.853536 27 C 2.662906 3.797055 3.890959 5.070078 5.209374 28 H 5.647652 3.853527 3.382257 3.388054 2.143667 29 H 2.927992 2.162998 1.082812 3.408595 2.135316 30 H 2.860757 2.141646 3.396032 1.084598 3.873799 31 H 3.621412 4.816450 5.203423 5.767889 6.407962 32 H 3.053658 4.702003 5.342346 5.641014 6.684412 33 H 3.037694 3.673019 3.457425 4.963971 4.644223 34 H 2.374824 2.906182 3.548330 3.554298 4.575933 35 H 2.393841 3.598791 4.647673 4.006994 5.775347 36 H 4.914601 3.385706 2.140032 3.871633 1.082067 37 H 4.892965 3.378838 3.862291 2.136022 3.390433 38 H 3.633547 4.812003 4.796250 6.113795 6.088088 39 O 4.580415 5.304338 6.609199 4.955637 7.451680 40 H 5.535612 6.186332 7.483430 5.734956 8.259153 41 O 5.462935 5.974128 7.364009 5.279319 8.054908 42 H 5.421484 6.093154 7.474314 5.522754 8.242334 6 7 8 9 10 6 C 0.000000 7 C 1.387863 0.000000 8 O 4.348402 5.494738 0.000000 9 Si 5.006257 6.285422 1.569190 0.000000 10 H 4.453547 5.227081 2.034603 3.105258 0.000000 11 C 4.972609 5.513229 3.083207 4.641046 2.680192 12 C 5.389394 5.526029 4.431957 5.731410 2.660265 13 C 4.288561 5.624184 2.902202 1.889393 4.150051 14 C 4.505115 5.867242 3.768933 2.883005 5.286474 15 C 4.153142 5.332888 3.690211 2.868229 4.304857 16 C 4.606739 5.851356 4.990610 4.185545 6.298401 17 C 4.260536 5.311516 4.930937 4.175767 5.495514 18 C 4.488532 5.578350 5.477107 4.703344 6.389473 19 H 5.042508 6.416882 3.811767 2.995956 5.602621 20 H 4.465418 5.515431 3.670531 2.971646 3.810799 21 H 5.197585 6.385194 5.787292 5.030362 7.220223 22 H 4.638700 5.476921 5.693656 5.014878 5.934867 23 H 5.007727 5.931709 6.521768 5.786361 7.358461 24 H 6.130152 6.382549 4.551291 5.690887 2.654662 25 H 5.296480 5.202761 5.128000 6.342478 3.287550 26 C 6.253727 6.590493 4.375465 5.866621 3.513021 27 C 6.135203 6.195018 5.099968 6.558603 3.717460 28 H 2.144754 1.082591 6.454337 7.135879 6.281191 29 H 3.862712 3.379288 5.360739 6.624869 4.083955 30 H 2.165351 3.401984 2.199090 2.935645 2.805747 31 H 6.873513 7.152481 5.135003 6.642207 4.529264 32 H 6.924741 7.374234 4.401043 5.754238 3.505223 33 H 5.846771 5.716846 5.543261 7.051233 4.306690 34 H 4.582162 5.015357 3.577851 5.132708 3.438618 35 H 5.277701 6.040236 2.503502 3.986650 2.739329 36 H 3.389447 2.148778 6.721031 7.758839 5.890355 37 H 1.082333 2.148779 4.638047 5.013862 5.105626 38 H 7.166183 7.157235 6.015220 7.422466 4.528821 39 O 6.039612 7.203026 2.672905 1.667161 3.252306 40 H 6.722493 7.922226 3.517401 2.243121 4.205637 41 O 6.218360 7.555662 2.728878 1.665100 4.546801 42 H 6.536180 7.833199 2.781042 2.223009 4.631205 11 12 13 14 15 11 C 0.000000 12 C 2.719444 0.000000 13 C 5.799481 6.652785 0.000000 14 C 6.507611 7.686204 1.397762 0.000000 15 C 6.335280 6.632934 1.398708 2.387930 0.000000 16 C 7.554972 8.555769 2.433016 1.389988 2.766952 17 C 7.405438 7.617549 2.434804 2.769666 1.389483 18 C 7.959919 8.526226 2.816416 2.406859 2.404968 19 H 6.467945 7.993367 2.144840 1.084476 3.373553 20 H 6.151732 6.071461 2.147429 3.374921 1.085481 21 H 8.240738 9.426316 3.410604 2.148598 3.850546 22 H 7.992658 7.858716 3.412308 3.853271 2.148491 23 H 8.891022 9.375241 3.899663 3.390106 3.388414 24 H 3.255437 1.092218 6.769955 7.918546 6.723851 25 H 3.621855 1.087764 7.018182 8.054086 6.801148 26 C 1.535878 2.461699 7.159414 7.966365 7.602649 27 C 2.477340 1.535130 7.625228 8.523243 7.804400 28 H 6.552073 6.566349 6.270104 6.349847 5.913364 29 H 3.886913 2.747805 6.862816 7.605816 6.656561 30 H 3.687035 4.599474 2.787195 3.360725 3.123305 31 H 2.175918 3.431619 7.943703 8.633129 8.483652 32 H 2.161097 2.773711 7.238834 8.140238 7.701438 33 H 2.793371 2.165563 7.933781 8.717582 8.095472 34 H 1.091892 3.313976 6.045301 6.565591 6.604653 35 H 1.087967 3.559106 5.341798 5.999495 6.073432 36 H 5.828886 5.161070 7.413911 7.850066 7.043871 37 H 5.726224 6.357678 3.961568 3.889080 3.873316 38 H 3.444970 2.177868 8.566963 9.520970 8.704961 39 O 5.373845 5.825459 2.833505 4.072653 3.208082 40 H 6.305930 6.762072 3.058223 4.176246 3.397019 41 O 5.530377 7.072412 2.785932 3.137375 4.045063 42 H 5.182037 6.985152 3.584577 3.868854 4.858855 16 17 18 19 20 16 C 0.000000 17 C 2.400479 0.000000 18 C 1.388992 1.388932 0.000000 19 H 2.142219 3.854062 3.385610 0.000000 20 H 3.852366 2.140449 3.383750 4.274959 0.000000 21 H 1.083622 3.383338 2.145686 2.465954 4.935950 22 H 3.383912 1.083624 2.146516 4.937659 2.463179 23 H 2.148900 2.148573 1.083251 4.280640 4.278557 24 H 8.857671 7.801423 8.807031 8.235560 6.040186 25 H 8.783090 7.643198 8.598119 8.473792 6.200681 26 C 9.031457 8.709722 9.370490 7.938963 7.270283 27 C 9.452062 8.804858 9.581700 8.670245 7.356763 28 H 6.109026 5.650608 5.753383 6.922176 6.187701 29 H 8.102904 7.213299 7.921271 8.032906 6.343776 30 H 4.094910 3.900928 4.329762 3.746993 3.356583 31 H 9.700577 9.566129 10.130969 8.504125 8.228087 32 H 9.290469 8.905692 9.637687 8.097346 7.286816 33 H 9.546218 8.977534 9.667003 8.868128 7.737629 34 H 7.504208 7.537648 7.949845 6.489972 6.557835 35 H 7.161761 7.223469 7.708979 5.831789 5.965506 36 H 7.941364 7.139947 7.597405 8.376900 6.972815 37 H 3.757472 3.740558 3.680832 4.452988 4.425287 38 H 10.469762 9.728624 10.566184 9.672068 8.178170 39 O 5.212975 4.566566 5.417556 4.376118 2.810184 40 H 5.245644 4.646933 5.444012 4.474679 3.079284 41 O 4.502094 5.179617 5.367977 2.721027 4.369214 42 H 5.242294 6.014258 6.176051 3.300812 5.135728 21 22 23 24 25 21 H 0.000000 22 H 4.280265 0.000000 23 H 2.474485 2.475365 0.000000 24 H 9.781684 8.016816 9.696612 0.000000 25 H 9.668065 7.748860 9.363888 1.756585 0.000000 26 C 9.750643 9.211531 10.301713 2.837525 3.435390 27 C 10.232188 9.142292 10.441512 2.172280 2.222008 28 H 6.520456 5.733755 5.914312 7.429174 6.178794 29 H 8.847315 7.344279 8.546189 3.750100 2.203854 30 H 4.869783 4.574796 5.216715 5.094950 4.901289 31 H 10.342668 10.114428 11.050272 3.857173 4.310203 32 H 10.053361 9.409750 10.616598 2.714380 3.829398 33 H 10.266060 9.303652 10.462249 3.060495 2.476034 34 H 8.092862 8.145576 8.815529 4.069869 4.020174 35 H 7.817359 7.915794 8.692546 3.869983 4.513067 36 H 8.521766 7.143516 7.940905 6.116660 4.543865 37 H 4.243022 4.214099 4.119944 7.036720 6.316548 38 H 11.273446 10.017332 11.429232 2.440520 2.678841 39 O 6.158050 5.161744 6.462970 5.492159 6.391659 40 H 6.155879 5.228157 6.453803 6.387785 7.303367 41 O 5.091397 6.132874 6.413327 7.012589 7.793930 42 H 5.754988 6.971623 7.217533 6.937555 7.799569 26 27 28 29 30 26 C 0.000000 27 C 1.532200 0.000000 28 H 7.627166 7.205921 0.000000 29 H 4.231446 3.260531 4.269094 0.000000 30 H 5.112977 5.389102 4.298279 4.294462 0.000000 31 H 1.089347 2.185362 8.142101 4.847660 5.835841 32 H 1.092225 2.157986 8.436735 5.029161 5.538170 33 H 2.160398 1.093212 6.661335 2.742534 5.453395 34 H 2.187218 2.902593 5.990600 3.683196 3.656890 35 H 2.238349 3.437221 7.062344 4.843839 3.645918 36 H 6.464748 5.645953 2.472789 2.451678 4.955822 37 H 7.100634 7.111291 2.476390 4.945040 2.487796 38 H 2.187916 1.089404 8.147208 4.028034 6.429613 39 O 6.308757 6.845014 8.081085 7.130070 4.086363 40 H 7.238222 7.794386 8.744464 8.036086 4.834342 41 O 6.736206 7.685106 8.343947 8.040095 4.200950 42 H 6.323045 7.417576 8.660893 8.083671 4.478146 31 32 33 34 35 31 H 0.000000 32 H 1.759609 0.000000 33 H 2.467893 3.055276 0.000000 34 H 2.438546 3.060168 2.795901 0.000000 35 H 2.738743 2.456976 3.858539 1.770868 0.000000 36 H 6.946839 7.338353 4.955611 5.323266 6.651600 37 H 7.699018 7.724477 6.857141 5.333873 5.869752 38 H 2.604654 2.466722 1.761342 3.916423 4.309968 39 O 7.207648 5.970082 7.514102 6.090425 4.812586 40 H 8.120053 6.858810 8.473334 7.007097 5.694380 41 O 7.344740 6.549980 8.184645 5.960097 4.645044 42 H 6.828145 6.109441 7.927232 5.613136 4.198653 36 37 38 39 40 36 H 0.000000 37 H 4.286442 0.000000 38 H 6.413080 8.158323 0.000000 39 O 8.470006 6.147746 7.548443 0.000000 40 H 9.280025 6.715542 8.476687 0.959925 0.000000 41 O 9.133800 6.062020 8.527974 2.685615 2.805442 42 H 9.308132 6.461174 8.234218 3.244206 3.483027 41 42 41 O 0.000000 42 H 0.959614 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3545260 0.1859310 0.1363814 Leave Link 202 at Wed Feb 28 08:45:28 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1970.3209787213 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030210681 Hartrees. Nuclear repulsion after empirical dispersion term = 1970.3179576532 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3657 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 406.332 Ang**2 GePol: Cavity volume = 509.419 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155088562 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1970.3024487970 Hartrees. Leave Link 301 at Wed Feb 28 08:45:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43616 LenP2D= 93780. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 08:45:31 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 08:45:31 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000038 0.000024 -0.000036 Rot= 1.000000 -0.000003 0.000003 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46536508712 Leave Link 401 at Wed Feb 28 08:45:39 2018, MaxMem= 3087007744 cpu: 94.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 1607 618. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2859. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-13 for 1938 1922. E= -1478.98193000103 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98193000103 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=2.23D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -1478.98196212100 Delta-E= -0.000032119970 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98196212100 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-01 0.109D+01 Coeff: -0.918D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=3.10D-04 DE=-3.21D-05 OVMax= 3.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.13D+00 E= -1478.98196351828 Delta-E= -0.000001397274 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98196351828 IErMin= 2 ErrMin= 2.05D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.440D+00 0.618D+00 Coeff: -0.584D-01 0.440D+00 0.618D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=7.66D-05 DE=-1.40D-06 OVMax= 1.88D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.13D+00 8.83D-01 E= -1478.98196382314 Delta-E= -0.000000304867 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98196382314 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 3.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-02 0.449D-02 0.254D+00 0.751D+00 Coeff: -0.890D-02 0.449D-02 0.254D+00 0.751D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=2.28D-05 DE=-3.05D-07 OVMax= 8.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.14D+00 9.57D-01 9.73D-01 E= -1478.98196386745 Delta-E= -0.000000044310 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98196386745 IErMin= 5 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.403D-01 0.614D-01 0.348D+00 0.630D+00 Coeff: 0.118D-02-0.403D-01 0.614D-01 0.348D+00 0.630D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=8.87D-06 DE=-4.43D-08 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.35D-08 CP: 1.00D+00 1.14D+00 9.77D-01 1.04D+00 9.04D-01 E= -1478.98196387339 Delta-E= -0.000000005939 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98196387339 IErMin= 6 ErrMin= 6.97D-07 ErrMax= 6.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 5.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.181D-01 0.184D-02 0.715D-01 0.253D+00 0.690D+00 Coeff: 0.141D-02-0.181D-01 0.184D-02 0.715D-01 0.253D+00 0.690D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=3.33D-06 DE=-5.94D-09 OVMax= 6.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.14D+00 9.82D-01 1.05D+00 9.93D-01 CP: 1.08D+00 E= -1478.98196387371 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98196387371 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.955D-03-0.579D-02-0.176D-01 0.320D-02 0.202D+00 Coeff-Com: 0.819D+00 Coeff: 0.282D-03-0.955D-03-0.579D-02-0.176D-01 0.320D-02 0.202D+00 Coeff: 0.819D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.14D-06 DE=-3.15D-10 OVMax= 2.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.14D+00 9.83D-01 1.06D+00 1.02D+00 CP: 1.23D+00 1.06D+00 E= -1478.98196387371 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98196387371 IErMin= 8 ErrMin= 5.43D-08 ErrMax= 5.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-04 0.177D-02-0.293D-02-0.175D-01-0.303D-01 0.100D-01 Coeff-Com: 0.409D+00 0.630D+00 Coeff: -0.293D-04 0.177D-02-0.293D-02-0.175D-01-0.303D-01 0.100D-01 Coeff: 0.409D+00 0.630D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=4.45D-07 DE=-2.73D-12 OVMax= 9.60D-07 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98196387 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0036 KE= 1.473703521006D+03 PE=-7.420888279330D+03 EE= 2.497900345653D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.73 (included in total energy above) Leave Link 502 at Wed Feb 28 09:00:31 2018, MaxMem= 3087007744 cpu: 10634.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48234635D+02 Leave Link 801 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:00:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43616 LenP2D= 93780. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 368 Leave Link 701 at Wed Feb 28 09:00:55 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:00:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:05:13 2018, MaxMem= 3087007744 cpu: 3091.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.45388970D+00-1.17760867D+00 4.07472586D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000350984 0.001472000 -0.000449642 2 6 -0.000238719 0.000272396 -0.000153615 3 6 -0.000200007 0.000184725 -0.000204086 4 6 -0.000192345 0.000140326 -0.000057325 5 6 -0.000118289 0.000006034 -0.000206412 6 6 -0.000110400 0.000000119 -0.000061923 7 6 -0.000074841 -0.000059978 -0.000123583 8 8 0.000397247 -0.000593056 0.000756565 9 14 0.000843172 -0.000802622 0.000492230 10 1 0.000114043 0.000137234 -0.000007607 11 6 -0.000846682 0.000871850 -0.000699781 12 6 0.000240890 -0.000288948 0.000284397 13 6 0.000120558 -0.000121050 0.000061904 14 6 0.000066662 -0.000060364 0.000058131 15 6 0.000060757 -0.000061428 0.000005555 16 6 -0.000010778 0.000032651 0.000010630 17 6 -0.000016168 0.000032578 -0.000041989 18 6 -0.000042364 0.000072543 -0.000033589 19 1 0.000008466 -0.000008433 0.000008463 20 1 0.000007748 -0.000008478 0.000000347 21 1 -0.000003215 0.000005677 0.000000904 22 1 -0.000003959 0.000005672 -0.000006860 23 1 -0.000007530 0.000011248 -0.000005579 24 1 0.000063612 -0.000026986 0.000022638 25 1 0.000027037 -0.000044026 0.000030844 26 6 -0.000452173 0.000188389 -0.000128203 27 6 -0.000290521 -0.000538033 0.000407270 28 1 -0.000001094 -0.000014917 -0.000010756 29 1 -0.000018214 0.000018925 -0.000018348 30 1 -0.000017630 0.000008795 -0.000000160 31 1 -0.000084396 0.000010207 -0.000003744 32 1 0.000027850 0.000023164 -0.000007649 33 1 -0.000083473 -0.000060822 0.000033121 34 1 -0.000149284 0.000073475 -0.000080032 35 1 -0.000040956 0.000139117 -0.000085754 36 1 -0.000006558 -0.000006207 -0.000023233 37 1 -0.000007418 -0.000006671 -0.000001559 38 1 -0.000004044 -0.000080726 0.000067088 39 8 0.000830332 -0.000597726 0.000140693 40 1 0.000057382 -0.000044099 -0.000021671 41 8 0.000481499 -0.000252142 0.000040264 42 1 0.000024788 -0.000030412 0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472000 RMS 0.000283931 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:05:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 300 Point Number: 12 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.010786 -0.429198 -1.040427 2 6 1.897295 -0.481029 0.749625 3 6 3.052403 -0.567932 1.527587 4 6 0.638458 -0.477744 1.350221 5 6 2.947153 -0.637416 2.907822 6 6 0.547695 -0.541110 2.733381 7 6 1.695472 -0.617978 3.509823 8 8 -0.706176 -0.442755 -1.429158 9 14 -2.001857 0.441851 -1.461400 10 1 1.101399 0.481164 -1.565741 11 6 1.885080 -2.070685 -1.805192 12 6 3.705650 -0.060275 -1.607320 13 6 -2.597411 0.983079 0.248042 14 6 -3.527278 0.235574 0.976274 15 6 -2.051280 2.109781 0.871475 16 6 -3.893679 0.590622 2.269239 17 6 -2.408559 2.473610 2.164008 18 6 -3.332355 1.711476 2.867488 19 1 -3.979446 -0.635337 0.514596 20 1 -1.333877 2.717544 0.329049 21 1 -4.621381 -0.002898 2.809998 22 1 -1.970879 3.352723 2.622088 23 1 -3.618063 1.993373 3.873639 24 1 3.598745 0.619781 -2.455279 25 1 4.311991 0.445963 -0.859453 26 6 3.098534 -2.158489 -2.742604 27 6 4.258761 -1.414288 -2.073517 28 1 1.616849 -0.664385 4.588558 29 1 4.034005 -0.580839 1.070669 30 1 -0.243612 -0.432785 0.720710 31 1 3.350940 -3.197136 -2.952789 32 1 2.858859 -1.679175 -3.694323 33 1 4.613436 -1.986234 -1.212009 34 1 1.948049 -2.802805 -0.997564 35 1 0.908963 -2.156973 -2.277867 36 1 3.842602 -0.702099 3.511855 37 1 -0.428853 -0.526323 3.199836 38 1 5.102287 -1.279910 -2.749688 39 8 -1.751150 1.853464 -2.312236 40 1 -2.545941 2.365072 -2.479626 41 8 -3.344853 -0.298674 -2.109892 42 1 -3.128465 -1.064885 -2.645574 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.33766 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. Point Number 13 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:05:13 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.009979 -0.425930 -1.041422 2 6 0 1.895905 -0.479482 0.748732 3 6 0 3.051243 -0.566871 1.526392 4 6 0 0.637340 -0.476947 1.349899 5 6 0 2.946475 -0.637378 2.906625 6 6 0 0.547062 -0.541116 2.733040 7 6 0 1.695050 -0.618325 3.509113 8 8 0 -0.704426 -0.445293 -1.425886 9 14 0 -1.999738 0.439867 -1.460174 10 1 0 1.108362 0.491442 -1.566838 11 6 0 1.880200 -2.065611 -1.809265 12 6 0 3.706968 -0.061915 -1.605689 13 6 0 -2.596697 0.982377 0.248404 14 6 0 -3.526876 0.235220 0.976605 15 6 0 -2.050913 2.109423 0.871510 16 6 0 -3.893740 0.590812 2.269291 17 6 0 -2.408653 2.473802 2.163764 18 6 0 -3.332609 1.711902 2.867282 19 1 0 -3.978840 -0.635930 0.515172 20 1 0 -1.333319 2.716954 0.329075 21 1 0 -4.621608 -0.002502 2.810052 22 1 0 -1.971156 3.353125 2.621614 23 1 0 -3.618606 1.994168 3.873247 24 1 0 3.603011 0.618181 -2.454001 25 1 0 4.313835 0.443008 -0.857392 26 6 0 3.095942 -2.157398 -2.743303 27 6 0 4.257034 -1.417348 -2.071134 28 1 0 1.616793 -0.665417 4.587847 29 1 0 4.032762 -0.579525 1.069375 30 1 0 -0.244873 -0.432195 0.720685 31 1 0 3.345276 -3.196885 -2.952989 32 1 0 2.860548 -1.677138 -3.695605 33 1 0 4.607900 -1.990827 -1.209086 34 1 0 1.937872 -2.798711 -1.002110 35 1 0 0.904902 -2.147488 -2.284300 36 1 0 3.842174 -0.702518 3.510239 37 1 0 -0.429371 -0.526790 3.199757 38 1 0 5.102532 -1.285296 -2.745309 39 8 0 -1.747512 1.850877 -2.311624 40 1 0 -2.542070 2.362161 -2.481107 41 8 0 -3.342707 -0.299826 -2.109715 42 1 0 -3.126725 -1.066725 -2.644569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794584 0.000000 3 C 2.774484 1.395420 0.000000 4 C 2.757745 1.394773 2.422016 0.000000 5 C 4.063103 2.405230 1.385998 2.789487 0.000000 6 C 4.049685 2.400135 2.779853 1.387568 2.407608 7 C 4.565475 2.771159 2.402726 2.408515 1.389035 8 O 2.741566 3.389963 4.778679 3.083232 5.668917 9 Si 4.123444 4.571706 5.953613 3.961217 6.685388 10 H 1.389442 2.631498 3.803010 3.109179 4.966363 11 C 1.815208 3.009884 3.839814 3.748182 5.041469 12 C 1.825014 2.999602 3.239582 4.281398 4.611994 13 C 4.986827 4.750876 5.994385 3.715093 6.357397 14 C 5.930120 5.474420 6.649607 4.241135 6.811070 15 C 5.155402 4.721745 5.798571 3.760967 6.054791 16 C 6.844595 6.080922 7.079895 4.745111 6.978767 17 C 6.181098 5.408643 6.281911 4.318260 6.237682 18 C 6.956403 6.052088 6.909729 4.780586 6.704293 19 H 6.191368 5.881466 7.102774 4.693736 7.326597 20 H 4.788906 4.563025 5.607268 3.889291 6.017636 21 H 7.680566 6.852337 7.799932 5.478474 7.595279 22 H 6.599131 5.757666 6.464548 4.805306 6.339435 23 H 7.854413 6.803775 7.520209 5.530531 7.138605 24 H 2.371349 3.791645 4.189549 4.946126 5.544707 25 H 2.469144 3.045818 2.880351 4.385780 4.147859 26 C 2.659642 4.055836 4.556541 5.061911 5.852733 27 C 2.663170 3.795546 3.888372 5.068531 5.206151 28 H 5.648063 3.853735 3.382287 3.388090 2.143676 29 H 2.927576 2.163095 1.082776 3.408534 2.135148 30 H 2.861716 2.141483 3.395833 1.084533 3.873646 31 H 3.621505 4.815361 5.202718 5.765919 6.406652 32 H 3.055107 4.702877 5.342126 5.642714 6.684155 33 H 3.037467 3.670441 3.454514 4.960402 4.640176 34 H 2.374202 2.906206 3.551623 3.551607 4.578957 35 H 2.393680 3.600502 4.650430 4.008702 5.778767 36 H 4.914372 3.385799 2.140005 3.871552 1.082068 37 H 4.893690 3.378856 3.862180 2.135961 3.390352 38 H 3.633954 4.810418 4.792843 6.112454 6.083809 39 O 4.573402 5.298192 6.603327 4.951064 7.446815 40 H 5.528771 6.180811 7.478264 5.731125 8.255242 41 O 5.459707 5.970431 7.360379 5.276464 8.051795 42 H 5.419080 6.089840 7.470880 5.520126 8.239165 6 7 8 9 10 6 C 0.000000 7 C 1.387850 0.000000 8 O 4.344199 5.490140 0.000000 9 Si 5.003155 6.282121 1.569242 0.000000 10 H 4.457598 5.228868 2.045370 3.110357 0.000000 11 C 4.973316 5.514895 3.074525 4.631761 2.681982 12 C 5.388804 5.524365 4.431670 5.730572 2.657154 13 C 4.286918 5.622594 2.902099 1.889422 4.154946 14 C 4.503858 5.866060 3.768460 2.883041 5.293409 15 C 4.152124 5.331961 3.690208 2.868237 4.306323 16 C 4.606197 5.850961 4.989947 4.185563 6.304504 17 C 4.260289 5.311459 4.930628 4.175766 5.496956 18 C 4.488425 5.578464 5.476507 4.703349 6.393212 19 H 5.041003 6.415374 3.811277 2.996027 5.611181 20 H 4.464292 5.514322 3.670858 2.971641 3.809093 21 H 5.197229 6.384990 5.786497 5.030380 7.227288 22 H 4.638853 5.477330 5.693403 5.014866 5.934289 23 H 5.008047 5.932340 6.521060 5.786360 7.361856 24 H 6.130920 6.381848 4.554339 5.693003 2.650735 25 H 5.296063 5.201041 5.127885 6.342284 3.283400 26 C 6.252958 6.589685 4.371463 5.861584 3.514385 27 C 6.132843 6.192040 5.096795 6.555129 3.716441 28 H 2.144780 1.082593 6.449921 7.132987 6.283070 29 H 3.862558 3.379160 5.355865 6.620335 4.080282 30 H 2.165317 3.401952 2.195251 2.931926 2.813736 31 H 6.871246 7.150593 5.128683 6.635031 4.530890 32 H 6.926055 7.374784 4.402057 5.753368 3.507784 33 H 5.842296 5.712255 5.536830 7.045013 4.305394 34 H 4.580658 5.016391 3.563692 5.118885 3.439784 35 H 5.280357 6.043699 2.494850 3.976245 2.742281 36 H 3.389373 2.148774 6.715881 7.754869 5.888632 37 H 1.082336 2.148778 4.634530 5.011530 5.110953 38 H 7.163687 7.153571 6.013920 7.420916 4.527581 39 O 6.036169 7.199248 2.673006 1.667193 3.249429 40 H 6.720051 7.919547 3.517418 2.243133 4.202515 41 O 6.216172 7.553255 2.729343 1.665117 4.553332 42 H 6.533885 7.830605 2.781888 2.223221 4.639542 11 12 13 14 15 11 C 0.000000 12 C 2.719066 0.000000 13 C 5.793690 6.653149 0.000000 14 C 6.503182 7.686679 1.397768 0.000000 15 C 6.330176 6.633583 1.398704 2.387918 0.000000 16 C 7.551794 8.556418 2.433029 1.389989 2.766945 17 C 7.401722 7.618363 2.434812 2.769660 1.389485 18 C 7.956952 8.526989 2.816433 2.406863 2.404969 19 H 6.463385 7.993697 2.144855 1.084479 3.373550 20 H 6.145904 6.072060 2.147414 3.374907 1.085482 21 H 8.238205 9.426955 3.410615 2.148599 3.850539 22 H 7.989264 7.859624 3.412312 3.853265 2.148492 23 H 8.888736 9.376047 3.899680 3.390110 3.388417 24 H 3.253690 1.092232 6.772887 7.921553 6.726789 25 H 3.622404 1.087742 7.019199 8.055028 6.802652 26 C 1.535864 2.461416 7.156440 7.963922 7.600181 27 C 2.477531 1.535061 7.623160 8.521089 7.803043 28 H 6.553851 6.564521 6.268930 6.348980 5.912949 29 H 3.889542 2.744090 6.860266 7.603982 6.654374 30 H 3.685734 4.600671 2.784805 3.358941 3.121595 31 H 2.175852 3.431337 7.938652 8.628298 8.479538 32 H 2.161081 2.773648 7.239458 8.141612 7.701886 33 H 2.793950 2.165566 7.929088 8.712469 8.092016 34 H 1.091907 3.314221 6.035124 6.556182 6.596260 35 H 1.087919 3.558329 5.335901 5.995953 6.067724 36 H 5.831337 5.157652 7.411984 7.848666 7.042612 37 H 5.726464 6.357493 3.960476 3.888136 3.872952 38 H 3.445067 2.177841 8.566375 9.520047 8.705014 39 O 5.362047 5.823098 2.833575 4.072952 3.207996 40 H 6.293887 6.759659 3.058925 4.177260 3.397816 41 O 5.521506 7.071673 2.785911 3.137764 4.044862 42 H 5.173471 6.984860 3.584556 3.868860 4.858816 16 17 18 19 20 16 C 0.000000 17 C 2.400473 0.000000 18 C 1.388994 1.388929 0.000000 19 H 2.142211 3.854059 3.385609 0.000000 20 H 3.852360 2.140456 3.383754 4.274956 0.000000 21 H 1.083622 3.383333 2.145688 2.465939 4.935943 22 H 3.383908 1.083623 2.146514 4.937657 2.463186 23 H 2.148903 2.148573 1.083251 4.280637 4.278564 24 H 8.860672 7.804305 8.809943 8.238522 6.042988 25 H 8.784206 7.644826 8.599500 8.474461 6.202329 26 C 9.029641 8.707921 9.368907 7.936313 7.267542 27 C 9.450244 8.803794 9.580336 8.667711 7.355644 28 H 6.108992 5.651114 5.754004 6.920885 6.187142 29 H 8.101785 7.211956 7.920340 8.030945 6.341107 30 H 4.093770 3.899902 4.328873 3.745164 3.354879 31 H 9.696505 9.562717 10.127482 8.498783 8.224031 32 H 9.292146 8.906570 9.639101 8.098888 7.286605 33 H 9.541585 8.974466 9.663263 8.862331 7.734806 34 H 7.496574 7.530898 7.943286 6.479757 6.549450 35 H 7.159640 7.219504 7.706503 5.828618 5.958369 36 H 7.940845 7.139667 7.597389 8.375149 6.971250 37 H 3.757214 3.740908 3.681178 4.451700 4.424908 38 H 10.468949 9.728705 10.565792 9.670766 8.178631 39 O 5.213333 4.566644 5.417833 4.376506 2.809793 40 H 5.246996 4.648128 5.445463 4.475550 3.079624 41 O 4.502506 5.179583 5.368207 2.721702 4.368786 42 H 5.242304 6.014234 6.176055 3.300855 5.135668 21 22 23 24 25 21 H 0.000000 22 H 4.280262 0.000000 23 H 2.474488 2.475367 0.000000 24 H 9.784674 8.019546 9.699441 0.000000 25 H 9.669063 7.750702 9.365291 1.756450 0.000000 26 C 9.749046 9.209978 10.300456 2.836310 3.435409 27 C 10.230252 9.141644 10.440298 2.172029 2.222008 28 H 6.520556 5.734818 5.915526 7.428344 6.176833 29 H 8.846526 7.343175 8.545702 3.746113 2.199320 30 H 4.868871 4.574083 5.216125 5.097855 4.902869 31 H 10.338663 10.111542 11.047180 3.856183 4.310273 32 H 10.055378 9.410429 10.618166 2.713176 3.829166 33 H 10.261127 9.301402 10.458762 3.060480 2.476633 34 H 8.085675 8.139838 8.809951 4.068884 4.021800 35 H 7.816374 7.911792 8.690847 3.867495 4.513043 36 H 8.521496 7.143718 7.941482 6.113396 4.539923 37 H 4.242829 4.214866 4.120684 7.038184 6.316563 38 H 11.272377 10.017778 11.428841 2.440624 2.678302 39 O 6.158491 5.161744 6.463292 5.492532 6.390369 40 H 6.157311 5.229313 6.455398 6.387818 7.302263 41 O 5.091963 6.132754 6.413607 7.014575 7.793763 42 H 5.755009 6.971592 7.217543 6.940069 7.799694 26 27 28 29 30 26 C 0.000000 27 C 1.532194 0.000000 28 H 7.626247 7.202659 0.000000 29 H 4.231291 3.258074 4.268949 0.000000 30 H 5.112395 5.388130 4.298271 4.294350 0.000000 31 H 1.089343 2.185342 8.140036 4.847950 5.833400 32 H 1.092218 2.157909 8.437184 5.028307 5.540500 33 H 2.160460 1.093212 6.656415 2.741157 5.450023 34 H 2.187272 2.903358 5.991799 3.688414 3.651410 35 H 2.238624 3.437344 7.066096 4.846560 3.646114 36 H 6.463770 5.642235 2.472839 2.451381 4.955667 37 H 7.099766 7.108993 2.476448 4.944890 2.487727 38 H 2.187914 1.089411 8.143083 4.024218 6.429279 39 O 6.301720 6.840593 8.077932 7.123873 4.082308 40 H 7.230654 7.789775 8.742567 8.030433 4.830840 41 O 6.731137 7.681563 8.341919 8.036316 4.198245 42 H 6.318299 7.414287 8.658513 8.080160 4.475783 31 32 33 34 35 31 H 0.000000 32 H 1.759565 0.000000 33 H 2.467791 3.055228 0.000000 34 H 2.438289 3.060093 2.797242 0.000000 35 H 2.739307 2.457145 3.859122 1.770629 0.000000 36 H 6.945652 7.337415 4.951576 5.327446 6.655237 37 H 7.696340 7.726117 6.852401 5.331149 5.872123 38 H 2.604852 2.466393 1.761367 3.917172 4.309989 39 O 7.199149 5.966282 7.507699 6.075817 4.798226 40 H 8.110889 6.854140 8.466914 6.992276 5.679550 41 O 7.337110 6.549230 8.178189 5.946068 4.635355 42 H 6.820521 6.109396 7.920796 5.598892 4.189494 36 37 38 39 40 36 H 0.000000 37 H 4.286418 0.000000 38 H 6.407809 8.156046 0.000000 39 O 8.465135 6.145414 7.546308 0.000000 40 H 9.276156 6.714295 8.474296 0.959926 0.000000 41 O 9.130638 6.060489 8.526265 2.685319 2.804484 42 H 9.304830 6.459364 8.232775 3.244300 3.482212 41 42 41 O 0.000000 42 H 0.959610 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3547426 0.1860636 0.1364754 Leave Link 202 at Wed Feb 28 09:05:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1970.7347456909 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030218890 Hartrees. Nuclear repulsion after empirical dispersion term = 1970.7317238019 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3653 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 406.190 Ang**2 GePol: Cavity volume = 509.304 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0155019378 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1970.7162218641 Hartrees. Leave Link 301 at Wed Feb 28 09:05:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43618 LenP2D= 93805. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:05:17 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:05:17 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000039 0.000024 -0.000035 Rot= 1.000000 -0.000004 0.000004 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46542314927 Leave Link 401 at Wed Feb 28 09:05:25 2018, MaxMem= 3087007744 cpu: 94.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-14 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 7.68D-15 for 2241 86. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3523. Iteration 1 A^-1*A deviation from orthogonality is 5.00D-14 for 3515 1922. E= -1478.98202631198 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98202631198 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 2.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.17D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -1478.98205762464 Delta-E= -0.000031312669 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98205762464 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.109D+01 Coeff: -0.917D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=3.03D-04 DE=-3.13D-05 OVMax= 3.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.13D+00 E= -1478.98205897735 Delta-E= -0.000001352708 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98205897735 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-07 BMatP= 7.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-01 0.447D+00 0.612D+00 Coeff: -0.591D-01 0.447D+00 0.612D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=8.72D-05 DE=-1.35D-06 OVMax= 1.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.13D+00 8.77D-01 E= -1478.98205928453 Delta-E= -0.000000307179 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98205928453 IErMin= 4 ErrMin= 8.61D-06 ErrMax= 8.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 3.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-02 0.582D-02 0.251D+00 0.752D+00 Coeff: -0.904D-02 0.582D-02 0.251D+00 0.752D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=2.33D-05 DE=-3.07D-07 OVMax= 8.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.14D+00 9.49D-01 9.58D-01 E= -1478.98205932763 Delta-E= -0.000000043094 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98205932763 IErMin= 5 ErrMin= 2.45D-06 ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.405D-01 0.609D-01 0.352D+00 0.627D+00 Coeff: 0.117D-02-0.405D-01 0.609D-01 0.352D+00 0.627D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.06D-06 DE=-4.31D-08 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.49D-08 CP: 1.00D+00 1.14D+00 9.69D-01 1.03D+00 8.90D-01 E= -1478.98205933331 Delta-E= -0.000000005682 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98205933331 IErMin= 6 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 5.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.184D-01 0.213D-02 0.735D-01 0.252D+00 0.689D+00 Coeff: 0.142D-02-0.184D-01 0.213D-02 0.735D-01 0.252D+00 0.689D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=3.16D-06 DE=-5.68D-09 OVMax= 6.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.14D+00 9.75D-01 1.04D+00 9.81D-01 CP: 1.07D+00 E= -1478.98205933380 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98205933380 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.135D-02-0.563D-02-0.160D-01 0.832D-02 0.215D+00 Coeff-Com: 0.800D+00 Coeff: 0.311D-03-0.135D-02-0.563D-02-0.160D-01 0.832D-02 0.215D+00 Coeff: 0.800D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.30D-06 DE=-4.92D-10 OVMax= 2.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.14D+00 9.75D-01 1.05D+00 1.00D+00 CP: 1.22D+00 1.04D+00 E= -1478.98205933377 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98205933380 IErMin= 8 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-04 0.178D-02-0.298D-02-0.180D-01-0.304D-01 0.114D-01 Coeff-Com: 0.412D+00 0.626D+00 Coeff: -0.267D-04 0.178D-02-0.298D-02-0.180D-01-0.304D-01 0.114D-01 Coeff: 0.412D+00 0.626D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=4.82D-07 DE= 3.09D-11 OVMax= 1.01D-06 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98205933 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0036 KE= 1.473702245358D+03 PE=-7.421714428585D+03 EE= 2.498313902029D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.73 (included in total energy above) Leave Link 502 at Wed Feb 28 09:20:12 2018, MaxMem= 3087007744 cpu: 10581.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47474193D+02 Leave Link 801 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:20:13 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43618 LenP2D= 93805. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 09:20:36 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:20:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:24:53 2018, MaxMem= 3087007744 cpu: 3086.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.44763936D+00-1.17297504D+00 4.02260420D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000407963 0.001485369 -0.000464913 2 6 -0.000245821 0.000268593 -0.000156390 3 6 -0.000204823 0.000184989 -0.000209986 4 6 -0.000196146 0.000136573 -0.000053356 5 6 -0.000117854 0.000006951 -0.000211778 6 6 -0.000110061 -0.000003009 -0.000057848 7 6 -0.000071864 -0.000061694 -0.000123745 8 8 0.000422409 -0.000582704 0.000761344 9 14 0.000874238 -0.000801443 0.000502562 10 1 0.000113015 0.000133587 -0.000005059 11 6 -0.000856155 0.000878479 -0.000714195 12 6 0.000216533 -0.000283146 0.000278922 13 6 0.000128703 -0.000123941 0.000063354 14 6 0.000072781 -0.000063301 0.000057010 15 6 0.000066611 -0.000063299 0.000007060 16 6 -0.000010563 0.000032684 0.000006913 17 6 -0.000016706 0.000033537 -0.000043271 18 6 -0.000046268 0.000074890 -0.000037922 19 1 0.000009242 -0.000008806 0.000008372 20 1 0.000008487 -0.000008760 0.000000682 21 1 -0.000003329 0.000005747 0.000000442 22 1 -0.000004198 0.000005838 -0.000006986 23 1 -0.000008285 0.000011660 -0.000006168 24 1 0.000061446 -0.000027660 0.000020969 25 1 0.000024906 -0.000042013 0.000030244 26 6 -0.000455292 0.000191395 -0.000125369 27 6 -0.000306823 -0.000534221 0.000425009 28 1 -0.000000474 -0.000015097 -0.000010785 29 1 -0.000018773 0.000019098 -0.000019237 30 1 -0.000018225 0.000008474 0.000000723 31 1 -0.000084647 0.000010019 -0.000003129 32 1 0.000028794 0.000023269 -0.000007731 33 1 -0.000086393 -0.000060063 0.000035417 34 1 -0.000151610 0.000073980 -0.000081160 35 1 -0.000042333 0.000139841 -0.000088207 36 1 -0.000006326 -0.000005977 -0.000024033 37 1 -0.000007275 -0.000006987 -0.000000963 38 1 -0.000004532 -0.000081438 0.000070252 39 8 0.000854829 -0.000602819 0.000144408 40 1 0.000058607 -0.000042752 -0.000020481 41 8 0.000514457 -0.000275145 0.000047997 42 1 0.000027680 -0.000030697 0.000011033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485369 RMS 0.000288618 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:24:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 300 Point Number: 13 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.009979 -0.425930 -1.041422 2 6 1.895905 -0.479482 0.748732 3 6 3.051243 -0.566871 1.526392 4 6 0.637340 -0.476947 1.349899 5 6 2.946475 -0.637378 2.906625 6 6 0.547062 -0.541116 2.733040 7 6 1.695050 -0.618325 3.509113 8 8 -0.704426 -0.445293 -1.425886 9 14 -1.999738 0.439867 -1.460174 10 1 1.108362 0.491442 -1.566838 11 6 1.880200 -2.065611 -1.809265 12 6 3.706968 -0.061915 -1.605689 13 6 -2.596697 0.982377 0.248404 14 6 -3.526876 0.235220 0.976605 15 6 -2.050913 2.109423 0.871510 16 6 -3.893740 0.590812 2.269291 17 6 -2.408653 2.473802 2.163764 18 6 -3.332609 1.711902 2.867282 19 1 -3.978840 -0.635930 0.515172 20 1 -1.333319 2.716954 0.329075 21 1 -4.621608 -0.002502 2.810052 22 1 -1.971156 3.353125 2.621614 23 1 -3.618606 1.994168 3.873247 24 1 3.603011 0.618181 -2.454001 25 1 4.313835 0.443008 -0.857392 26 6 3.095942 -2.157398 -2.743303 27 6 4.257034 -1.417348 -2.071134 28 1 1.616793 -0.665417 4.587847 29 1 4.032762 -0.579525 1.069375 30 1 -0.244873 -0.432195 0.720685 31 1 3.345276 -3.196885 -2.952989 32 1 2.860548 -1.677138 -3.695605 33 1 4.607900 -1.990827 -1.209086 34 1 1.937872 -2.798711 -1.002110 35 1 0.904902 -2.147488 -2.284300 36 1 3.842174 -0.702518 3.510239 37 1 -0.429371 -0.526790 3.199757 38 1 5.102532 -1.285296 -2.745309 39 8 -1.747512 1.850877 -2.311624 40 1 -2.542070 2.362161 -2.481107 41 8 -3.342707 -0.299826 -2.109715 42 1 -3.126725 -1.066725 -2.644569 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.44917 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. Point Number 14 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:24:54 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.009066 -0.422680 -1.042434 2 6 0 1.894489 -0.477974 0.747834 3 6 0 3.050069 -0.565823 1.525177 4 6 0 0.636213 -0.476183 1.349605 5 6 0 2.945808 -0.637335 2.905411 6 6 0 0.546441 -0.541141 2.732727 7 6 0 1.694652 -0.618678 3.508411 8 8 0 -0.702595 -0.447757 -1.422634 9 14 0 -1.997572 0.437911 -1.458940 10 1 0 1.115024 0.501492 -1.567836 11 6 0 1.875326 -2.060561 -1.813365 12 6 0 3.708136 -0.063499 -1.604108 13 6 0 -2.595946 0.981670 0.248768 14 6 0 -3.526446 0.234855 0.976924 15 6 0 -2.050519 2.109060 0.871553 16 6 0 -3.893799 0.590999 2.269320 17 6 0 -2.408749 2.473996 2.163516 18 6 0 -3.332880 1.712335 2.867055 19 1 0 -3.978190 -0.636539 0.515732 20 1 0 -1.332719 2.716354 0.329122 21 1 0 -4.621841 -0.002108 2.810074 22 1 0 -1.971447 3.353534 2.621139 23 1 0 -3.619193 1.994980 3.872823 24 1 0 3.607089 0.616542 -2.452833 25 1 0 4.315487 0.440207 -0.855414 26 6 0 3.093368 -2.156310 -2.743976 27 6 0 4.255237 -1.420351 -2.068684 28 1 0 1.616783 -0.666445 4.587145 29 1 0 4.031495 -0.578217 1.068038 30 1 0 -0.246158 -0.431636 0.720717 31 1 0 3.339673 -3.196620 -2.953143 32 1 0 2.862286 -1.675138 -3.696866 33 1 0 4.602233 -1.995297 -1.206045 34 1 0 1.927680 -2.794618 -1.006698 35 1 0 0.900897 -2.138072 -2.290800 36 1 0 3.841770 -0.702916 3.508590 37 1 0 -0.429871 -0.527272 3.199721 38 1 0 5.102746 -1.290652 -2.740797 39 8 0 -1.743825 1.848306 -2.311005 40 1 0 -2.538116 2.359343 -2.482481 41 8 0 -3.340453 -0.301057 -2.109508 42 1 0 -3.124817 -1.068558 -2.643632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794783 0.000000 3 C 2.774311 1.395473 0.000000 4 C 2.758521 1.394772 2.421892 0.000000 5 C 4.063132 2.405370 1.386013 2.789396 0.000000 6 C 4.050327 2.400213 2.779738 1.387553 2.407496 7 C 4.565902 2.771375 2.402742 2.408535 1.389010 8 O 2.738299 3.384773 4.773470 3.078721 5.663811 9 Si 4.119131 4.566928 5.949043 3.957312 6.681371 10 H 1.389047 2.632346 3.801354 3.113932 4.965746 11 C 1.815178 3.010762 3.841890 3.748337 5.043644 12 C 1.825193 2.998789 3.236944 4.281523 4.609360 13 C 4.984529 4.748014 5.991781 3.712685 6.355310 14 C 5.928916 5.472399 6.647723 4.239363 6.809541 15 C 5.152988 4.719231 5.796398 3.759063 6.053309 16 C 6.843908 6.079631 7.078792 4.744025 6.978083 17 C 6.179477 5.407045 6.280659 4.317152 6.237153 18 C 6.955486 6.050946 6.908885 4.779746 6.704055 19 H 6.190384 5.879403 7.100733 4.691884 7.324774 20 H 4.785627 4.560036 5.604647 3.887207 6.015837 21 H 7.680340 6.851411 7.799162 5.477668 7.594861 22 H 6.597427 5.756317 6.463599 4.804521 6.339341 23 H 7.853797 6.803069 7.519854 5.530077 7.138922 24 H 2.371263 3.791468 4.187221 4.947594 5.542588 25 H 2.469642 3.045438 2.877602 4.386221 4.144988 26 C 2.660155 4.055473 4.556005 5.061407 5.851891 27 C 2.663423 3.793940 3.885676 5.066901 5.202820 28 H 5.648493 3.853952 3.382319 3.388123 2.143685 29 H 2.927201 2.163186 1.082740 3.408464 2.134983 30 H 2.862659 2.141321 3.395626 1.084465 3.873481 31 H 3.621611 4.814231 5.201952 5.763949 6.405288 32 H 3.056574 4.703743 5.341870 5.644445 6.683867 33 H 3.037171 3.667668 3.451402 4.956648 4.635933 34 H 2.373602 2.906256 3.554950 3.548970 4.582036 35 H 2.393538 3.602284 4.653234 4.010547 5.782256 36 H 4.914179 3.385893 2.139979 3.871462 1.082069 37 H 4.894408 3.378880 3.862068 2.135901 3.390271 38 H 3.634374 4.808732 4.789300 6.111028 6.079381 39 O 4.566271 5.292013 6.597403 4.946503 7.441912 40 H 5.521798 6.175216 7.473001 5.727256 8.251236 41 O 5.456261 5.966600 7.356616 5.273519 8.048576 42 H 5.416432 6.086400 7.467324 5.517445 8.235917 6 7 8 9 10 6 C 0.000000 7 C 1.387836 0.000000 8 O 4.340027 5.485546 0.000000 9 Si 5.000061 6.278811 1.569297 0.000000 10 H 4.461525 5.230586 2.055698 3.115149 0.000000 11 C 4.974085 5.516609 3.065858 4.622480 2.683740 12 C 5.388191 5.522698 4.431155 5.729536 2.654197 13 C 4.285276 5.620998 2.902003 1.889442 4.159557 14 C 4.502601 5.864880 3.768020 2.883074 5.300013 15 C 4.151113 5.331031 3.690191 2.868229 4.307616 16 C 4.605672 5.850595 4.989321 4.185574 6.310316 17 C 4.260070 5.311429 4.930322 4.175750 5.498248 18 C 4.488355 5.578624 5.475932 4.703343 6.396737 19 H 5.039489 6.413859 3.810830 2.996101 5.619359 20 H 4.463163 5.513193 3.671145 2.971615 3.807297 21 H 5.196890 6.384819 5.785750 5.030396 7.234039 22 H 4.639041 5.477773 5.693145 5.014836 5.933629 23 H 5.008416 5.933039 6.520381 5.786347 7.365058 24 H 6.131707 6.381192 4.557128 5.694906 2.647044 25 H 5.295613 5.199325 5.127511 6.341842 3.279370 26 C 6.252190 6.588859 4.367428 5.856532 3.515830 27 C 6.130394 6.188963 5.093468 6.551530 3.715544 28 H 2.144808 1.082595 6.445524 7.130098 6.284873 29 H 3.862404 3.379037 5.350895 6.615722 4.076691 30 H 2.165269 3.401907 2.191471 2.928219 2.821528 31 H 6.868976 7.148675 5.122366 6.627869 4.532568 32 H 6.927392 7.375330 4.403064 5.752522 3.510472 33 H 5.837632 5.707468 5.530189 7.038599 4.304123 34 H 4.579223 5.017492 3.549521 5.105033 3.440876 35 H 5.283148 6.047269 2.486376 3.965955 2.745146 36 H 3.389297 2.148769 6.710687 7.750855 5.886921 37 H 1.082340 2.148777 4.631076 5.009230 5.116117 38 H 7.161086 7.149773 6.012488 7.419273 4.526538 39 O 6.032744 7.195466 2.673063 1.667218 3.246417 40 H 6.717566 7.916801 3.517418 2.243151 4.199240 41 O 6.213921 7.550774 2.729764 1.665125 4.559470 42 H 6.531580 7.827983 2.782695 2.223427 4.647434 11 12 13 14 15 11 C 0.000000 12 C 2.718682 0.000000 13 C 5.787904 6.653343 0.000000 14 C 6.498753 7.686996 1.397774 0.000000 15 C 6.325092 6.634080 1.398699 2.387909 0.000000 16 C 7.548636 8.556941 2.433038 1.389991 2.766938 17 C 7.398046 7.619065 2.434818 2.769657 1.389487 18 C 7.954023 8.527649 2.816446 2.406867 2.404968 19 H 6.458807 7.993854 2.144871 1.084481 3.373550 20 H 6.140091 6.072494 2.147400 3.374895 1.085483 21 H 8.235690 9.427475 3.410624 2.148600 3.850531 22 H 7.985920 7.860438 3.412313 3.853261 2.148493 23 H 8.886500 9.376772 3.899693 3.390114 3.388417 24 H 3.251891 1.092246 6.775663 7.924407 6.729612 25 H 3.622967 1.087722 7.019993 8.055777 6.803934 26 C 1.535848 2.461116 7.153441 7.961451 7.597697 27 C 2.477707 1.534990 7.620957 8.518804 7.801557 28 H 6.555679 6.562692 6.267765 6.348137 5.912543 29 H 3.892157 2.740413 6.857654 7.602096 6.652140 30 H 3.684517 4.601823 2.782386 3.357103 3.119873 31 H 2.175784 3.431050 7.933594 8.623459 8.475418 32 H 2.161068 2.773531 7.240093 8.142990 7.702354 33 H 2.794479 2.165573 7.924177 8.707144 8.088342 34 H 1.091921 3.314503 6.024926 6.546751 6.587864 35 H 1.087872 3.557525 5.330113 5.992510 6.062134 36 H 5.833807 5.154260 7.410024 7.847251 7.041325 37 H 5.726774 6.357276 3.959408 3.887216 3.872612 38 H 3.445160 2.177821 8.565676 9.519012 8.704960 39 O 5.350246 5.820530 2.833656 4.073259 3.207916 40 H 6.281858 6.757024 3.059584 4.178245 3.398520 41 O 5.512522 7.070676 2.785883 3.138130 4.044665 42 H 5.164770 6.984267 3.584567 3.868930 4.858796 16 17 18 19 20 16 C 0.000000 17 C 2.400468 0.000000 18 C 1.388996 1.388926 0.000000 19 H 2.142205 3.854059 3.385610 0.000000 20 H 3.852354 2.140461 3.383756 4.274954 0.000000 21 H 1.083622 3.383328 2.145689 2.465927 4.935937 22 H 3.383905 1.083623 2.146512 4.937656 2.463192 23 H 2.148905 2.148572 1.083251 4.280634 4.278569 24 H 8.863560 7.807119 8.812783 8.241301 6.045675 25 H 8.785163 7.646279 8.600733 8.474934 6.203725 26 C 9.027810 8.706118 9.367323 7.933620 7.264780 27 C 9.448312 8.802622 9.578870 8.665038 7.354390 28 H 6.109009 5.651660 5.754691 6.919611 6.186570 29 H 8.100644 7.210605 7.919414 8.028917 6.338374 30 H 4.092584 3.898867 4.327959 3.743269 3.353178 31 H 9.692435 9.559312 10.124007 8.493423 8.219962 32 H 9.293839 8.907480 9.640545 8.100419 7.286415 33 H 9.536753 8.971197 9.659332 8.856320 7.731756 34 H 7.488946 7.524172 7.936755 6.469497 6.541057 35 H 7.157628 7.215668 7.704153 5.825523 5.951343 36 H 7.940343 7.139397 7.597408 8.373373 6.969631 37 H 3.756991 3.741296 3.681572 4.450428 4.424543 38 H 10.468033 9.728690 10.565308 9.669346 8.178980 39 O 5.213692 4.566721 5.418108 4.376904 2.809410 40 H 5.248288 4.649211 5.446816 4.476428 3.079863 41 O 4.502898 5.179549 5.368425 2.722342 4.368373 42 H 5.242381 6.014243 6.176110 3.300980 5.135605 21 22 23 24 25 21 H 0.000000 22 H 4.280259 0.000000 23 H 2.474490 2.475368 0.000000 24 H 9.787553 8.022243 9.702224 0.000000 25 H 9.669916 7.752382 9.366573 1.756323 0.000000 26 C 9.747435 9.208430 10.299209 2.835028 3.435424 27 C 10.228206 9.140897 10.438995 2.171773 2.222010 28 H 6.520716 5.735922 5.916830 7.427561 6.174879 29 H 8.845723 7.342077 8.545243 3.742206 2.194882 30 H 4.867905 4.573373 5.215515 5.100746 4.904377 31 H 10.334664 10.108666 11.044108 3.855130 4.310358 32 H 10.057407 9.411148 10.619770 2.711853 3.828881 33 H 10.256000 9.298956 10.455096 3.060473 2.477266 34 H 8.078495 8.134136 8.804417 4.067890 4.023506 35 H 7.815490 7.907923 8.689279 3.864922 4.513012 36 H 8.521253 7.143938 7.942120 6.110205 4.536041 37 H 4.242668 4.215670 4.121480 7.039653 6.316531 38 H 11.271207 10.018135 11.428367 2.440759 2.677745 39 O 6.158933 5.161741 6.463609 5.492689 6.388798 40 H 6.158693 5.230342 6.456886 6.387627 7.300843 41 O 5.092506 6.132637 6.413873 7.016280 7.793307 42 H 5.755112 6.971584 7.217608 6.942227 7.799501 26 27 28 29 30 26 C 0.000000 27 C 1.532186 0.000000 28 H 7.625309 7.199297 0.000000 29 H 4.231065 3.255499 4.268809 0.000000 30 H 5.111852 5.387102 4.298250 4.294233 0.000000 31 H 1.089340 2.185328 8.137940 4.848149 5.831000 32 H 1.092212 2.157825 8.437629 5.027385 5.542902 33 H 2.160516 1.093214 6.651301 2.739582 5.446498 34 H 2.187327 2.904126 5.993067 3.693643 3.645986 35 H 2.238890 3.437449 7.069958 4.849287 3.646491 36 H 6.462742 5.638408 2.472889 2.451089 4.955501 37 H 7.098909 7.106610 2.476510 4.944740 2.487641 38 H 2.187916 1.089418 8.138815 4.020245 6.428901 39 O 6.294668 6.836050 8.074783 7.117602 4.078293 40 H 7.223096 7.785047 8.740606 8.024664 4.827330 41 O 6.725961 7.677824 8.339835 8.032386 4.195459 42 H 6.313406 7.410770 8.656131 8.076492 4.473387 31 32 33 34 35 31 H 0.000000 32 H 1.759526 0.000000 33 H 2.467708 3.055178 0.000000 34 H 2.438027 3.060021 2.798551 0.000000 35 H 2.739863 2.457311 3.859659 1.770382 0.000000 36 H 6.944396 7.336430 4.947356 5.331677 6.658928 37 H 7.693673 7.727794 6.847476 5.328495 5.874644 38 H 2.605040 2.466082 1.761393 3.917915 4.310007 39 O 7.190658 5.962509 7.501111 6.061180 4.783949 40 H 8.101769 6.849533 8.460305 6.977434 5.664830 41 O 7.329399 6.548417 8.171471 5.931884 4.625639 42 H 6.812788 6.109225 7.914088 5.584492 4.180278 36 37 38 39 40 36 H 0.000000 37 H 4.286393 0.000000 38 H 6.402369 8.153671 0.000000 39 O 8.460217 6.143122 7.544091 0.000000 40 H 9.272180 6.713023 8.471834 0.959929 0.000000 41 O 9.127367 6.058925 8.524402 2.685067 2.803673 42 H 9.301444 6.457593 8.231134 3.244361 3.481479 41 42 41 O 0.000000 42 H 0.959607 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3549609 0.1862000 0.1365720 Leave Link 202 at Wed Feb 28 09:24:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1971.1589596913 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030227481 Hartrees. Nuclear repulsion after empirical dispersion term = 1971.1559369431 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3646 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 406.047 Ang**2 GePol: Cavity volume = 509.183 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154955031 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1971.1404414401 Hartrees. Leave Link 301 at Wed Feb 28 09:24:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43627 LenP2D= 93829. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:24:58 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:24:58 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000041 0.000025 -0.000034 Rot= 1.000000 -0.000004 0.000004 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46547348360 Leave Link 401 at Wed Feb 28 09:25:06 2018, MaxMem= 3087007744 cpu: 94.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 9.15D-15 for 2401 719. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-14 for 3586 1920. E= -1478.98212377183 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98212377183 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.12D-03 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 1.00D+00 E= -1478.98215431131 Delta-E= -0.000030539476 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98215431131 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.109D+01 Coeff: -0.917D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=2.94D-04 DE=-3.05D-05 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.13D+00 E= -1478.98215562000 Delta-E= -0.000001308691 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98215562000 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 7.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-01 0.454D+00 0.606D+00 Coeff: -0.598D-01 0.454D+00 0.606D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=9.62D-05 DE=-1.31D-06 OVMax= 1.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 1.13D+00 8.70D-01 E= -1478.98215593050 Delta-E= -0.000000310508 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98215593050 IErMin= 4 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-02 0.698D-02 0.247D+00 0.755D+00 Coeff: -0.916D-02 0.698D-02 0.247D+00 0.755D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=2.59D-05 DE=-3.11D-07 OVMax= 7.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 1.14D+00 9.42D-01 9.43D-01 E= -1478.98215597212 Delta-E= -0.000000041618 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98215597212 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.406D-01 0.605D-01 0.356D+00 0.623D+00 Coeff: 0.117D-02-0.406D-01 0.605D-01 0.356D+00 0.623D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=9.66D-06 DE=-4.16D-08 OVMax= 1.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.59D-08 CP: 1.00D+00 1.14D+00 9.62D-01 1.02D+00 8.78D-01 E= -1478.98215597785 Delta-E= -0.000000005730 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98215597785 IErMin= 6 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.186D-01 0.237D-02 0.753D-01 0.250D+00 0.689D+00 Coeff: 0.142D-02-0.186D-01 0.237D-02 0.753D-01 0.250D+00 0.689D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=3.02D-06 DE=-5.73D-09 OVMax= 6.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.14D+00 9.67D-01 1.03D+00 9.71D-01 CP: 1.06D+00 E= -1478.98215597822 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98215597822 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 3.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.170D-02-0.547D-02-0.146D-01 0.126D-01 0.226D+00 Coeff-Com: 0.783D+00 Coeff: 0.337D-03-0.170D-02-0.547D-02-0.146D-01 0.126D-01 0.226D+00 Coeff: 0.783D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=2.36D-06 DE=-3.67D-10 OVMax= 2.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.14D+00 9.68D-01 1.04D+00 9.90D-01 CP: 1.21D+00 1.03D+00 E= -1478.98215597839 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98215597839 IErMin= 8 ErrMin= 6.48D-08 ErrMax= 6.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-04 0.181D-02-0.298D-02-0.184D-01-0.303D-01 0.115D-01 Coeff-Com: 0.408D+00 0.630D+00 Coeff: -0.262D-04 0.181D-02-0.298D-02-0.184D-01-0.303D-01 0.115D-01 Coeff: 0.408D+00 0.630D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=5.00D-07 DE=-1.69D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98215598 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0036 KE= 1.473701076015D+03 PE=-7.422561591251D+03 EE= 2.498737917818D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.72 (included in total energy above) Leave Link 502 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 10566.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46800072D+02 Leave Link 801 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:39:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:39:53 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:39:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:39:53 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43627 LenP2D= 93829. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 09:40:15 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:40:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 09:44:33 2018, MaxMem= 3087007744 cpu: 3093.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.44047716D+00-1.16806903D+00 3.97014880D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000457648 0.001488509 -0.000475983 2 6 -0.000253601 0.000264891 -0.000159311 3 6 -0.000209633 0.000184914 -0.000216272 4 6 -0.000200248 0.000132404 -0.000048911 5 6 -0.000117025 0.000007814 -0.000217543 6 6 -0.000109295 -0.000006320 -0.000053311 7 6 -0.000068165 -0.000063177 -0.000123775 8 8 0.000444929 -0.000572056 0.000765062 9 14 0.000903873 -0.000800447 0.000511938 10 1 0.000108423 0.000136351 -0.000006069 11 6 -0.000864429 0.000884363 -0.000726596 12 6 0.000192938 -0.000276472 0.000273900 13 6 0.000136327 -0.000126124 0.000064657 14 6 0.000078659 -0.000065730 0.000055591 15 6 0.000072173 -0.000064783 0.000008575 16 6 -0.000010360 0.000032684 0.000003094 17 6 -0.000017178 0.000034478 -0.000044392 18 6 -0.000049906 0.000076945 -0.000042026 19 1 0.000009970 -0.000009108 0.000008220 20 1 0.000009175 -0.000008978 0.000001030 21 1 -0.000003444 0.000005783 -0.000000024 22 1 -0.000004423 0.000005993 -0.000007050 23 1 -0.000008997 0.000012005 -0.000006703 24 1 0.000059307 -0.000028403 0.000019571 25 1 0.000022445 -0.000040150 0.000029393 26 6 -0.000457274 0.000192686 -0.000121801 27 6 -0.000322178 -0.000530462 0.000441275 28 1 0.000000237 -0.000015189 -0.000010765 29 1 -0.000019355 0.000019194 -0.000020022 30 1 -0.000018821 0.000008083 0.000001551 31 1 -0.000084606 0.000010247 -0.000002421 32 1 0.000029623 0.000022865 -0.000007326 33 1 -0.000088957 -0.000058802 0.000037305 34 1 -0.000153384 0.000075120 -0.000082831 35 1 -0.000042301 0.000140314 -0.000089728 36 1 -0.000006040 -0.000005711 -0.000024831 37 1 -0.000007054 -0.000007304 -0.000000321 38 1 -0.000005227 -0.000081729 0.000073088 39 8 0.000876206 -0.000606183 0.000147840 40 1 0.000060070 -0.000041591 -0.000019170 41 8 0.000545016 -0.000296918 0.000054174 42 1 0.000030182 -0.000030004 0.000010915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488509 RMS 0.000292549 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 09:44:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 300 Point Number: 14 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.009066 -0.422680 -1.042434 2 6 1.894489 -0.477974 0.747834 3 6 3.050069 -0.565823 1.525177 4 6 0.636213 -0.476183 1.349605 5 6 2.945808 -0.637335 2.905411 6 6 0.546441 -0.541141 2.732727 7 6 1.694652 -0.618678 3.508411 8 8 -0.702595 -0.447757 -1.422634 9 14 -1.997572 0.437911 -1.458940 10 1 1.115024 0.501492 -1.567836 11 6 1.875326 -2.060561 -1.813365 12 6 3.708136 -0.063499 -1.604108 13 6 -2.595946 0.981670 0.248768 14 6 -3.526446 0.234855 0.976924 15 6 -2.050519 2.109060 0.871553 16 6 -3.893799 0.590999 2.269320 17 6 -2.408749 2.473996 2.163516 18 6 -3.332880 1.712335 2.867055 19 1 -3.978190 -0.636539 0.515732 20 1 -1.332719 2.716354 0.329122 21 1 -4.621841 -0.002108 2.810074 22 1 -1.971447 3.353534 2.621139 23 1 -3.619193 1.994980 3.872823 24 1 3.607089 0.616542 -2.452833 25 1 4.315487 0.440207 -0.855414 26 6 3.093368 -2.156310 -2.743976 27 6 4.255237 -1.420351 -2.068684 28 1 1.616783 -0.666445 4.587145 29 1 4.031495 -0.578217 1.068038 30 1 -0.246158 -0.431636 0.720717 31 1 3.339673 -3.196620 -2.953143 32 1 2.862286 -1.675138 -3.696866 33 1 4.602233 -1.995297 -1.206045 34 1 1.927680 -2.794618 -1.006698 35 1 0.900897 -2.138072 -2.290800 36 1 3.841770 -0.702916 3.508590 37 1 -0.429871 -0.527272 3.199721 38 1 5.102746 -1.290652 -2.740797 39 8 -1.743825 1.848306 -2.311005 40 1 -2.538116 2.359343 -2.482481 41 8 -3.340453 -0.301057 -2.109508 42 1 -3.124817 -1.068558 -2.643632 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.56068 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. Point Number 15 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 09:44:34 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.008051 -0.419455 -1.043463 2 6 0 1.893044 -0.476504 0.746931 3 6 0 3.048880 -0.564788 1.523939 4 6 0 0.635075 -0.475452 1.349341 5 6 0 2.945155 -0.637288 2.904177 6 6 0 0.545830 -0.541184 2.732444 7 6 0 1.694281 -0.619034 3.507717 8 8 0 -0.700690 -0.450151 -1.419403 9 14 0 -1.995360 0.435980 -1.457697 10 1 0 1.121482 0.511422 -1.568775 11 6 0 1.870464 -2.055533 -1.817485 12 6 0 3.709160 -0.065033 -1.602570 13 6 0 -2.595161 0.980958 0.249135 14 6 0 -3.525988 0.234482 0.977231 15 6 0 -2.050099 2.108694 0.871603 16 6 0 -3.893857 0.591184 2.269327 17 6 0 -2.408846 2.474194 2.163265 18 6 0 -3.333169 1.712773 2.866808 19 1 0 -3.977500 -0.637161 0.516275 20 1 0 -1.332081 2.715747 0.329192 21 1 0 -4.622078 -0.001717 2.810065 22 1 0 -1.971749 3.353948 2.620667 23 1 0 -3.619820 1.995804 3.872370 24 1 0 3.610976 0.614866 -2.451763 25 1 0 4.316957 0.437556 -0.853515 26 6 0 3.090814 -2.155228 -2.744618 27 6 0 4.253376 -1.423295 -2.066174 28 1 0 1.616822 -0.667467 4.586453 29 1 0 4.030203 -0.576917 1.066657 30 1 0 -0.247473 -0.431111 0.720805 31 1 0 3.334137 -3.196345 -2.953242 32 1 0 2.864066 -1.673185 -3.698103 33 1 0 4.596461 -1.999642 -1.202903 34 1 0 1.917496 -2.790511 -1.011312 35 1 0 0.896951 -2.128742 -2.297345 36 1 0 3.841392 -0.703292 3.506902 37 1 0 -0.430350 -0.527772 3.199732 38 1 0 5.102922 -1.295964 -2.736176 39 8 0 -1.740094 1.845752 -2.310378 40 1 0 -2.534088 2.356617 -2.483744 41 8 0 -3.338099 -0.302359 -2.109277 42 1 0 -3.122753 -1.070384 -2.642757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794990 0.000000 3 C 2.774166 1.395526 0.000000 4 C 2.759295 1.394771 2.421760 0.000000 5 C 4.063185 2.405514 1.386028 2.789297 0.000000 6 C 4.050973 2.400298 2.779622 1.387538 2.407381 7 C 4.566347 2.771599 2.402760 2.408552 1.388985 8 O 2.734876 3.379519 4.768194 3.074223 5.658670 9 Si 4.114688 4.562094 5.944413 3.953399 6.677315 10 H 1.388700 2.633211 3.799733 3.118640 4.965140 11 C 1.815156 3.011656 3.843969 3.748550 5.045837 12 C 1.825374 2.997956 3.234313 4.281615 4.606729 13 C 4.982121 4.745101 5.989128 3.710257 6.353193 14 C 5.927598 5.470325 6.645797 4.237560 6.807995 15 C 5.150495 4.716691 5.794190 3.757153 6.051804 16 C 6.843134 6.078312 7.077674 4.742922 6.977411 17 C 6.177805 5.405449 6.279405 4.316056 6.236633 18 C 6.954512 6.049803 6.908049 4.778911 6.703845 19 H 6.189264 5.877270 7.098637 4.689989 7.322925 20 H 4.782274 4.557017 5.601977 3.885120 6.013995 21 H 7.680025 6.850457 7.798383 5.476842 7.594460 22 H 6.595697 5.754986 6.462663 4.803759 6.339265 23 H 7.853140 6.802378 7.519529 5.529639 7.139290 24 H 2.371181 3.791309 4.184942 4.949058 5.540514 25 H 2.470141 3.045043 2.874891 4.386618 4.142147 26 C 2.660679 4.055081 4.555418 5.060909 5.851004 27 C 2.663667 3.792247 3.882879 5.065200 5.199388 28 H 5.648940 3.854179 3.382355 3.388154 2.143695 29 H 2.926858 2.163274 1.082704 3.408387 2.134820 30 H 2.863593 2.141158 3.395414 1.084395 3.873305 31 H 3.621723 4.813062 5.201116 5.761980 6.403861 32 H 3.058058 4.704600 5.341575 5.646207 6.683544 33 H 3.036821 3.664733 3.448112 4.952745 4.631514 34 H 2.373003 2.906312 3.558282 3.546377 4.585140 35 H 2.393413 3.604124 4.656067 4.012514 5.785793 36 H 4.914013 3.385991 2.139954 3.871363 1.082070 37 H 4.895123 3.378909 3.861955 2.135841 3.390189 38 H 3.634801 4.806960 4.785633 6.109529 6.074816 39 O 4.559037 5.285802 6.591430 4.941958 7.436977 40 H 5.514708 6.169549 7.467641 5.723351 8.247136 41 O 5.452613 5.962643 7.352729 5.270494 8.045258 42 H 5.413557 6.082837 7.463648 5.514713 8.232591 6 7 8 9 10 6 C 0.000000 7 C 1.387821 0.000000 8 O 4.335889 5.480959 0.000000 9 Si 4.996978 6.275496 1.569352 0.000000 10 H 4.465405 5.232285 2.065731 3.119733 0.000000 11 C 4.974913 5.518364 3.057214 4.613208 2.685534 12 C 5.387553 5.521023 4.430422 5.728312 2.651324 13 C 4.283640 5.619399 2.901916 1.889455 4.163976 14 C 4.501349 5.863707 3.767610 2.883106 5.306394 15 C 4.150112 5.330101 3.690163 2.868207 4.308788 16 C 4.605167 5.850259 4.988730 4.185581 6.315934 17 C 4.259881 5.311428 4.930020 4.175722 5.499437 18 C 4.488320 5.578830 5.475380 4.703326 6.400122 19 H 5.037970 6.412344 3.810421 2.996177 5.627281 20 H 4.462037 5.512046 3.671396 2.971574 3.805430 21 H 5.196569 6.384684 5.785048 5.030409 7.240582 22 H 4.639262 5.478249 5.692883 5.014793 5.932913 23 H 5.008830 5.933803 6.519730 5.786324 7.368134 24 H 6.132502 6.380567 4.559659 5.696594 2.643473 25 H 5.295133 5.197611 5.126893 6.341166 3.275380 26 C 6.251423 6.588011 4.363368 5.851469 3.517371 27 C 6.127867 6.185795 5.089999 6.547813 3.714740 28 H 2.144835 1.082597 6.441148 7.127216 6.286650 29 H 3.862250 3.378917 5.345831 6.611032 4.073161 30 H 2.165211 3.401852 2.187752 2.924523 2.829238 31 H 6.866700 7.146723 5.116060 6.620723 4.534327 32 H 6.928751 7.375871 4.404063 5.751697 3.513281 33 H 5.832810 5.702514 5.523369 7.032018 4.302881 34 H 4.577844 5.018641 3.535353 5.091164 3.441971 35 H 5.286058 6.050926 2.478086 3.955790 2.748035 36 H 3.389217 2.148764 6.705451 7.746797 5.885231 37 H 1.082343 2.148777 4.627690 5.006967 5.121208 38 H 7.158393 7.145857 6.010924 7.417530 4.525631 39 O 6.029342 7.191685 2.673082 1.667238 3.243305 40 H 6.715040 7.913988 3.517402 2.243177 4.195843 41 O 6.211619 7.548229 2.730146 1.665127 4.565331 42 H 6.529269 7.825335 2.783465 2.223626 4.655006 11 12 13 14 15 11 C 0.000000 12 C 2.718286 0.000000 13 C 5.782129 6.653373 0.000000 14 C 6.494329 7.687162 1.397780 0.000000 15 C 6.320032 6.634432 1.398694 2.387902 0.000000 16 C 7.545498 8.557341 2.433046 1.389992 2.766932 17 C 7.394409 7.619658 2.434821 2.769656 1.389488 18 C 7.951134 8.528208 2.816455 2.406871 2.404966 19 H 6.454216 7.993846 2.144886 1.084484 3.373552 20 H 6.134299 6.072771 2.147387 3.374887 1.085484 21 H 8.233194 9.427878 3.410631 2.148600 3.850525 22 H 7.982623 7.861163 3.412313 3.853260 2.148492 23 H 8.884312 9.377418 3.899701 3.390117 3.388417 24 H 3.250034 1.092259 6.778276 7.927103 6.732315 25 H 3.623542 1.087702 7.020577 8.056343 6.805009 26 C 1.535828 2.460801 7.150422 7.958954 7.595201 27 C 2.477870 1.534918 7.618632 8.516399 7.799954 28 H 6.557551 6.560854 6.266613 6.347322 5.912148 29 H 3.894746 2.736762 6.854981 7.600157 6.649859 30 H 3.683385 4.602937 2.779938 3.355210 3.118142 31 H 2.175714 3.430754 7.928534 8.618614 8.471297 32 H 2.161055 2.773373 7.240741 8.144368 7.702847 33 H 2.794976 2.165582 7.919080 8.701636 8.084477 34 H 1.091933 3.314796 6.014714 6.537309 6.579468 35 H 1.087820 3.556701 5.324439 5.989163 6.056666 36 H 5.836284 5.150880 7.408034 7.845824 7.040010 37 H 5.727152 6.357026 3.958370 3.886324 3.872302 38 H 3.445246 2.177803 8.564867 9.517865 8.704797 39 O 5.338455 5.817771 2.833746 4.073571 3.207842 40 H 6.269853 6.754184 3.060195 4.179194 3.399127 41 O 5.503444 7.069437 2.785851 3.138475 4.044473 42 H 5.155949 6.983392 3.584606 3.869055 4.858791 16 17 18 19 20 16 C 0.000000 17 C 2.400465 0.000000 18 C 1.388998 1.388923 0.000000 19 H 2.142200 3.854060 3.385611 0.000000 20 H 3.852349 2.140466 3.383756 4.274954 0.000000 21 H 1.083621 3.383324 2.145689 2.465916 4.935932 22 H 3.383903 1.083623 2.146510 4.937657 2.463196 23 H 2.148906 2.148571 1.083250 4.280633 4.278572 24 H 8.866329 7.809856 8.815540 8.243894 6.048242 25 H 8.785967 7.647567 8.601826 8.475220 6.204883 26 C 9.025966 8.704316 9.365740 7.930890 7.262004 27 C 9.446275 8.801351 9.577312 8.662238 7.353011 28 H 6.109080 5.652246 5.755444 6.918360 6.185988 29 H 8.099482 7.209243 7.918489 8.026821 6.335581 30 H 4.091348 3.897822 4.327018 3.741309 3.351485 31 H 9.688369 9.555915 10.120543 8.488051 8.215886 32 H 9.295543 8.908422 9.642017 8.101935 7.286253 33 H 9.531750 8.967754 9.655237 8.850126 7.728506 34 H 7.481329 7.517466 7.930250 6.459212 6.532655 35 H 7.155721 7.211959 7.701924 5.822503 5.944439 36 H 7.939858 7.139136 7.597462 8.371577 6.967962 37 H 3.756806 3.741725 3.682015 4.449178 4.424199 38 H 10.467016 9.728580 10.564732 9.667809 8.179216 39 O 5.214052 4.566798 5.418378 4.377306 2.809038 40 H 5.249515 4.650182 5.448070 4.477304 3.080000 41 O 4.503272 5.179514 5.368631 2.722948 4.367974 42 H 5.242517 6.014278 6.176208 3.301175 5.135540 21 22 23 24 25 21 H 0.000000 22 H 4.280257 0.000000 23 H 2.474491 2.475369 0.000000 24 H 9.790311 8.024895 9.704951 0.000000 25 H 9.670632 7.753909 9.367740 1.756201 0.000000 26 C 9.745810 9.206891 10.297971 2.833682 3.435437 27 C 10.226059 9.140060 10.437612 2.171510 2.222014 28 H 6.520940 5.737067 5.918221 7.426810 6.172929 29 H 8.844902 7.340986 8.544810 3.738365 2.190535 30 H 4.866883 4.572665 5.214883 5.103615 4.905822 31 H 10.330668 10.105801 11.041055 3.854017 4.310455 32 H 10.059444 9.411909 10.621409 2.710427 3.828551 33 H 10.250711 9.296342 10.451280 3.060470 2.477928 34 H 8.071327 8.128460 8.798922 4.066862 4.025261 35 H 7.814701 7.904187 8.687836 3.862274 4.512978 36 H 8.521040 7.144173 7.942819 6.107072 4.532211 37 H 4.242541 4.216511 4.122328 7.041118 6.316455 38 H 11.269938 10.018404 11.427810 2.440915 2.677171 39 O 6.159375 5.161736 6.463920 5.492634 6.386965 40 H 6.160020 5.231243 6.458265 6.387217 7.299127 41 O 5.093025 6.132524 6.414126 7.017710 7.792580 42 H 5.755284 6.971596 7.217719 6.944038 7.799010 26 27 28 29 30 26 C 0.000000 27 C 1.532177 0.000000 28 H 7.624348 7.195841 0.000000 29 H 4.230760 3.252812 4.268673 0.000000 30 H 5.111350 5.386031 4.298219 4.294110 0.000000 31 H 1.089337 2.185314 8.135809 4.848247 5.828642 32 H 1.092206 2.157736 8.438066 5.026392 5.545374 33 H 2.160571 1.093215 6.646020 2.737826 5.442852 34 H 2.187375 2.904884 5.994388 3.698849 3.640617 35 H 2.239149 3.437541 7.073911 4.852003 3.647039 36 H 6.461656 5.634475 2.472938 2.450800 4.955324 37 H 7.098064 7.104155 2.476575 4.944589 2.487542 38 H 2.187918 1.089424 8.134420 4.016129 6.428485 39 O 6.287613 6.831397 8.071643 7.111260 4.074321 40 H 7.215561 7.780216 8.738582 8.018783 4.823813 41 O 6.720693 7.673908 8.337706 8.028313 4.192602 42 H 6.308381 7.407043 8.653750 8.072673 4.470957 31 32 33 34 35 31 H 0.000000 32 H 1.759488 0.000000 33 H 2.467640 3.055125 0.000000 34 H 2.437758 3.059944 2.799828 0.000000 35 H 2.740411 2.457477 3.860161 1.770122 0.000000 36 H 6.943060 7.335391 4.942966 5.335927 6.662652 37 H 7.691017 7.729507 6.842399 5.325905 5.877303 38 H 2.605219 2.465782 1.761417 3.918643 4.310021 39 O 7.182188 5.958774 7.494363 6.046525 4.769777 40 H 8.092705 6.845001 8.453536 6.962584 5.650241 41 O 7.321623 6.547548 8.164529 5.917577 4.615918 42 H 6.804964 6.108938 7.907147 5.569970 4.171026 36 37 38 39 40 36 H 0.000000 37 H 4.286367 0.000000 38 H 6.396776 8.151210 0.000000 39 O 8.455256 6.140875 7.541787 0.000000 40 H 9.268097 6.711729 8.469297 0.959930 0.000000 41 O 9.123996 6.057342 8.522388 2.684854 2.803000 42 H 9.297978 6.455861 8.229298 3.244390 3.480825 41 42 41 O 0.000000 42 H 0.959603 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3551807 0.1863398 0.1366709 Leave Link 202 at Wed Feb 28 09:44:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1971.5927154698 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030236407 Hartrees. Nuclear repulsion after empirical dispersion term = 1971.5896918291 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3640 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 405.900 Ang**2 GePol: Cavity volume = 509.058 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154895437 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1971.5742022854 Hartrees. Leave Link 301 at Wed Feb 28 09:44:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43635 LenP2D= 93850. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 09:44:38 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 09:44:38 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000042 0.000025 -0.000034 Rot= 1.000000 -0.000005 0.000004 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46551909766 Leave Link 401 at Wed Feb 28 09:44:46 2018, MaxMem= 3087007744 cpu: 97.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 7.61D-15 for 1661 1101. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-14 for 3502 1915. E= -1478.98222213433 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98222213433 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=2.07D-03 OVMax= 1.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-05 CP: 1.00D+00 E= -1478.98225207865 Delta-E= -0.000029944323 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98225207865 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-01 0.109D+01 Coeff: -0.914D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=2.88D-04 DE=-2.99D-05 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.13D+00 E= -1478.98225335387 Delta-E= -0.000001275217 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98225335387 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 7.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.460D+00 0.601D+00 Coeff: -0.605D-01 0.460D+00 0.601D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.04D-04 DE=-1.28D-06 OVMax= 1.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.15D-07 CP: 1.00D+00 1.13D+00 8.64D-01 E= -1478.98225366920 Delta-E= -0.000000315333 Rises=F Damp=F DIIS: error= 8.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98225366920 IErMin= 4 ErrMin= 8.01D-06 ErrMax= 8.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-02 0.855D-02 0.245D+00 0.756D+00 Coeff: -0.935D-02 0.855D-02 0.245D+00 0.756D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=2.82D-05 DE=-3.15D-07 OVMax= 7.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 1.14D+00 9.35D-01 9.31D-01 E= -1478.98225371004 Delta-E= -0.000000040840 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98225371004 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.408D-01 0.597D-01 0.358D+00 0.622D+00 Coeff: 0.116D-02-0.408D-01 0.597D-01 0.358D+00 0.622D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.06D-05 DE=-4.08D-08 OVMax= 1.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.70D-08 CP: 1.00D+00 1.14D+00 9.55D-01 1.01D+00 8.72D-01 E= -1478.98225371570 Delta-E= -0.000000005664 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98225371570 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.188D-01 0.246D-02 0.768D-01 0.250D+00 0.689D+00 Coeff: 0.143D-02-0.188D-01 0.246D-02 0.768D-01 0.250D+00 0.689D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=2.96D-06 DE=-5.66D-09 OVMax= 6.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 1.00D+00 1.14D+00 9.61D-01 1.02D+00 9.66D-01 CP: 1.05D+00 E= -1478.98225371602 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98225371602 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03-0.198D-02-0.535D-02-0.136D-01 0.156D-01 0.234D+00 Coeff-Com: 0.771D+00 Coeff: 0.358D-03-0.198D-02-0.535D-02-0.136D-01 0.156D-01 0.234D+00 Coeff: 0.771D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=2.37D-06 DE=-3.17D-10 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.14D+00 9.61D-01 1.03D+00 9.83D-01 CP: 1.21D+00 1.03D+00 E= -1478.98225371616 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98225371616 IErMin= 8 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.182D-02-0.294D-02-0.187D-01-0.303D-01 0.112D-01 Coeff-Com: 0.403D+00 0.636D+00 Coeff: -0.263D-04 0.182D-02-0.294D-02-0.187D-01-0.303D-01 0.112D-01 Coeff: 0.403D+00 0.636D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=5.10D-07 DE=-1.38D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98225372 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0036 KE= 1.473699983411D+03 PE=-7.423427895508D+03 EE= 2.499171456095D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.72 (included in total energy above) Leave Link 502 at Wed Feb 28 09:59:35 2018, MaxMem= 3087007744 cpu: 10597.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 09:59:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46301629D+02 Leave Link 801 at Wed Feb 28 09:59:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 09:59:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 09:59:35 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 09:59:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 09:59:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43635 LenP2D= 93850. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 09:59:58 2018, MaxMem= 3087007744 cpu: 263.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 09:59:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:04:16 2018, MaxMem= 3087007744 cpu: 3093.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.43251997D+00-1.16295221D+00 3.91770538D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000509815 0.001498870 -0.000490007 2 6 -0.000261739 0.000261059 -0.000161794 3 6 -0.000214964 0.000184656 -0.000222948 4 6 -0.000204690 0.000127962 -0.000044137 5 6 -0.000115843 0.000008688 -0.000223681 6 6 -0.000108368 -0.000009719 -0.000048349 7 6 -0.000063969 -0.000064402 -0.000123812 8 8 0.000469086 -0.000564395 0.000768777 9 14 0.000931317 -0.000797896 0.000520111 10 1 0.000106801 0.000131436 -0.000003159 11 6 -0.000870941 0.000890312 -0.000737929 12 6 0.000170544 -0.000271133 0.000269452 13 6 0.000143752 -0.000127937 0.000065653 14 6 0.000084109 -0.000067749 0.000053924 15 6 0.000077465 -0.000065885 0.000010060 16 6 -0.000010165 0.000032679 -0.000000745 17 6 -0.000017624 0.000035359 -0.000045289 18 6 -0.000053285 0.000078699 -0.000045921 19 1 0.000010655 -0.000009372 0.000008052 20 1 0.000009846 -0.000009165 0.000001364 21 1 -0.000003555 0.000005817 -0.000000495 22 1 -0.000004635 0.000006134 -0.000007099 23 1 -0.000009665 0.000012307 -0.000007201 24 1 0.000057187 -0.000028797 0.000018043 25 1 0.000020231 -0.000038281 0.000028678 26 6 -0.000458445 0.000193194 -0.000117415 27 6 -0.000335947 -0.000525404 0.000455537 28 1 0.000001020 -0.000015256 -0.000010756 29 1 -0.000019876 0.000019222 -0.000020830 30 1 -0.000019473 0.000007669 0.000002518 31 1 -0.000084576 0.000009904 -0.000001555 32 1 0.000030332 0.000022581 -0.000007309 33 1 -0.000090961 -0.000058076 0.000039401 34 1 -0.000155071 0.000075384 -0.000083328 35 1 -0.000043398 0.000141934 -0.000092130 36 1 -0.000005708 -0.000005463 -0.000025730 37 1 -0.000006819 -0.000007645 0.000000420 38 1 -0.000005715 -0.000081975 0.000075402 39 8 0.000895666 -0.000608902 0.000151350 40 1 0.000061030 -0.000040266 -0.000017862 41 8 0.000573512 -0.000315664 0.000060566 42 1 0.000032695 -0.000030483 0.000010173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498870 RMS 0.000296715 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:04:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 300 Point Number: 15 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.008051 -0.419455 -1.043463 2 6 1.893044 -0.476504 0.746931 3 6 3.048880 -0.564788 1.523939 4 6 0.635075 -0.475452 1.349341 5 6 2.945155 -0.637288 2.904177 6 6 0.545830 -0.541184 2.732444 7 6 1.694281 -0.619034 3.507717 8 8 -0.700690 -0.450151 -1.419403 9 14 -1.995360 0.435980 -1.457697 10 1 1.121482 0.511422 -1.568775 11 6 1.870464 -2.055533 -1.817485 12 6 3.709160 -0.065033 -1.602570 13 6 -2.595161 0.980958 0.249135 14 6 -3.525988 0.234482 0.977231 15 6 -2.050099 2.108694 0.871603 16 6 -3.893857 0.591184 2.269327 17 6 -2.408846 2.474194 2.163265 18 6 -3.333169 1.712773 2.866808 19 1 -3.977500 -0.637161 0.516275 20 1 -1.332081 2.715747 0.329192 21 1 -4.622078 -0.001717 2.810065 22 1 -1.971749 3.353948 2.620667 23 1 -3.619820 1.995804 3.872370 24 1 3.610976 0.614866 -2.451763 25 1 4.316957 0.437556 -0.853515 26 6 3.090814 -2.155228 -2.744618 27 6 4.253376 -1.423295 -2.066174 28 1 1.616822 -0.667467 4.586453 29 1 4.030203 -0.576917 1.066657 30 1 -0.247473 -0.431111 0.720805 31 1 3.334137 -3.196345 -2.953242 32 1 2.864066 -1.673185 -3.698103 33 1 4.596461 -1.999642 -1.202903 34 1 1.917496 -2.790511 -1.011312 35 1 0.896951 -2.128742 -2.297345 36 1 3.841392 -0.703292 3.506902 37 1 -0.430350 -0.527772 3.199732 38 1 5.102922 -1.295964 -2.736176 39 8 -1.740094 1.845752 -2.310378 40 1 -2.534088 2.356617 -2.483744 41 8 -3.338099 -0.302359 -2.109277 42 1 -3.122753 -1.070384 -2.642757 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.67219 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. Point Number 16 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:04:16 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.006941 -0.416247 -1.044506 2 6 0 1.891571 -0.475070 0.746023 3 6 0 3.047675 -0.563765 1.522678 4 6 0 0.633924 -0.474753 1.349107 5 6 0 2.944515 -0.637236 2.902922 6 6 0 0.545233 -0.541246 2.732193 7 6 0 1.693938 -0.619393 3.507031 8 8 0 -0.698712 -0.452486 -1.416192 9 14 0 -1.993107 0.434074 -1.456449 10 1 0 1.127621 0.521092 -1.569614 11 6 0 1.865613 -2.050526 -1.821622 12 6 0 3.710052 -0.066516 -1.601075 13 6 0 -2.594344 0.980245 0.249504 14 6 0 -3.525506 0.234102 0.977524 15 6 0 -2.049655 2.108326 0.871662 16 6 0 -3.893913 0.591367 2.269313 17 6 0 -2.408945 2.474394 2.163011 18 6 0 -3.333473 1.713217 2.866542 19 1 0 -3.976773 -0.637792 0.516799 20 1 0 -1.331405 2.715135 0.329282 21 1 0 -4.622321 -0.001328 2.810024 22 1 0 -1.972062 3.354366 2.620197 23 1 0 -3.620484 1.996638 3.871891 24 1 0 3.614698 0.613163 -2.450786 25 1 0 4.318256 0.435043 -0.851687 26 6 0 3.088281 -2.154158 -2.745229 27 6 0 4.251459 -1.426182 -2.063612 28 1 0 1.616914 -0.668483 4.585770 29 1 0 4.028885 -0.575628 1.065231 30 1 0 -0.248818 -0.430619 0.720955 31 1 0 3.328661 -3.196069 -2.953281 32 1 0 2.865887 -1.671288 -3.699316 33 1 0 4.590603 -2.003867 -1.199674 34 1 0 1.907283 -2.786409 -1.015961 35 1 0 0.893059 -2.119436 -2.303951 36 1 0 3.841042 -0.703648 3.505175 37 1 0 -0.430809 -0.528289 3.199792 38 1 0 5.103061 -1.301235 -2.731460 39 8 0 -1.736326 1.843215 -2.309744 40 1 0 -2.529998 2.353974 -2.484900 41 8 0 -3.335654 -0.303723 -2.109022 42 1 0 -3.120553 -1.072215 -2.641924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795207 0.000000 3 C 2.774044 1.395577 0.000000 4 C 2.760069 1.394771 2.421620 0.000000 5 C 4.063259 2.405660 1.386043 2.789189 0.000000 6 C 4.051626 2.400391 2.779506 1.387521 2.407264 7 C 4.566807 2.771831 2.402781 2.408565 1.388960 8 O 2.731305 3.374204 4.762852 3.069738 5.653494 9 Si 4.110125 4.557208 5.939727 3.949481 6.673225 10 H 1.388361 2.634034 3.798129 3.123199 4.964515 11 C 1.815144 3.012563 3.846045 3.748818 5.048042 12 C 1.825559 2.997109 3.231692 4.281681 4.604102 13 C 4.979606 4.742141 5.986427 3.707810 6.351050 14 C 5.926173 5.468202 6.643831 4.235729 6.806435 15 C 5.147926 4.714125 5.791948 3.755242 6.050278 16 C 6.842278 6.076967 7.076541 4.741803 6.976749 17 C 6.176085 5.403853 6.278148 4.314969 6.236125 18 C 6.953484 6.048659 6.907218 4.778081 6.703663 19 H 6.188020 5.875073 7.096488 4.688053 7.321053 20 H 4.778850 4.553972 5.599261 3.883033 6.012114 21 H 7.679627 6.849475 7.797591 5.475995 7.594078 22 H 6.593939 5.753674 6.461738 4.803018 6.339207 23 H 7.852444 6.801701 7.519229 5.529213 7.139706 24 H 2.371115 3.791175 4.182713 4.950531 5.538486 25 H 2.470638 3.044633 2.872212 4.386972 4.139328 26 C 2.661219 4.054663 4.554780 5.060420 5.850071 27 C 2.663908 3.790480 3.879991 5.063440 5.195863 28 H 5.649403 3.854413 3.382392 3.388184 2.143707 29 H 2.926542 2.163358 1.082669 3.408302 2.134658 30 H 2.864526 2.140997 3.395195 1.084323 3.873119 31 H 3.621847 4.811852 5.200210 5.760010 6.402367 32 H 3.059564 4.705451 5.341242 5.648002 6.683187 33 H 3.036432 3.661657 3.444665 4.948715 4.626940 34 H 2.372428 2.906394 3.561647 3.543832 4.588294 35 H 2.393280 3.606011 4.658924 4.014595 5.789380 36 H 4.913870 3.386090 2.139929 3.871257 1.082072 37 H 4.895840 3.378944 3.861842 2.135781 3.390106 38 H 3.635241 4.805113 4.781857 6.107969 6.070129 39 O 4.551708 5.279563 6.585413 4.937433 7.432012 40 H 5.507511 6.163816 7.462192 5.719415 8.242952 41 O 5.448778 5.958567 7.348725 5.267396 8.041850 42 H 5.410474 6.079157 7.459857 5.511931 8.229191 6 7 8 9 10 6 C 0.000000 7 C 1.387805 0.000000 8 O 4.331787 5.476382 0.000000 9 Si 4.993911 6.272179 1.569416 0.000000 10 H 4.469147 5.233903 2.075303 3.123991 0.000000 11 C 4.975798 5.520159 3.048585 4.603945 2.687258 12 C 5.386897 5.519342 4.429487 5.726912 2.648627 13 C 4.282011 5.617800 2.901841 1.889462 4.168097 14 C 4.500104 5.862546 3.767232 2.883134 5.312425 15 C 4.149126 5.329175 3.690132 2.868173 4.309781 16 C 4.604681 5.849954 4.988175 4.185584 6.321242 17 C 4.259720 5.311455 4.929728 4.175682 5.500471 18 C 4.488319 5.579082 5.474855 4.703301 6.403280 19 H 5.036450 6.410833 3.810049 2.996254 5.634799 20 H 4.460916 5.510886 3.671621 2.971519 3.803477 21 H 5.196266 6.384587 5.784388 5.030421 7.246791 22 H 4.639515 5.478758 5.692624 5.014738 5.932115 23 H 5.009287 5.934629 6.519108 5.786292 7.371004 24 H 6.133314 6.379976 4.561962 5.698092 2.640169 25 H 5.294624 5.195893 5.126046 6.340271 3.271541 26 C 6.250658 6.587142 4.359282 5.846400 3.518979 27 C 6.125273 6.182547 5.086397 6.543989 3.714064 28 H 2.144863 1.082599 6.436795 7.124345 6.288342 29 H 3.862095 3.378799 5.340674 6.606266 4.069709 30 H 2.165141 3.401787 2.184098 2.920844 2.836731 31 H 6.864414 7.144733 5.109758 6.613597 4.536121 32 H 6.930133 7.376407 4.405054 5.750898 3.516210 33 H 5.827852 5.697412 5.516386 7.025292 4.301687 34 H 4.576527 5.019854 3.521164 5.077261 3.442959 35 H 5.289085 6.054672 2.469935 3.945710 2.750756 36 H 3.389134 2.148757 6.700172 7.742701 5.883547 37 H 1.082347 2.148778 4.624373 5.004748 5.126123 38 H 7.155619 7.141834 6.009233 7.415696 4.524918 39 O 6.025968 7.187907 2.673072 1.667250 3.240060 40 H 6.712481 7.911118 3.517379 2.243207 4.192300 41 O 6.209273 7.545627 2.730495 1.665121 4.570788 42 H 6.526948 7.822660 2.784204 2.223824 4.662130 11 12 13 14 15 11 C 0.000000 12 C 2.717883 0.000000 13 C 5.776361 6.653251 0.000000 14 C 6.489908 7.687186 1.397786 0.000000 15 C 6.314993 6.634650 1.398689 2.387898 0.000000 16 C 7.542380 8.557628 2.433051 1.389994 2.766926 17 C 7.390808 7.620150 2.434823 2.769656 1.389489 18 C 7.948278 8.528675 2.816460 2.406874 2.404963 19 H 6.449612 7.993686 2.144901 1.084486 3.373555 20 H 6.128526 6.072903 2.147376 3.374881 1.085484 21 H 8.230713 9.428175 3.410636 2.148601 3.850519 22 H 7.979370 7.861805 3.412311 3.853259 2.148491 23 H 8.882166 9.377991 3.899706 3.390120 3.388414 24 H 3.248135 1.092274 6.780745 7.929659 6.734913 25 H 3.624125 1.087684 7.020962 8.056736 6.805887 26 C 1.535808 2.460475 7.147386 7.956434 7.592697 27 C 2.478028 1.534847 7.616194 8.513884 7.798244 28 H 6.559464 6.559012 6.265477 6.346541 5.911767 29 H 3.897305 2.733137 6.852248 7.598169 6.647535 30 H 3.682338 4.604025 2.777462 3.353262 3.116403 31 H 2.175645 3.430455 7.923473 8.613763 8.467176 32 H 2.161042 2.773179 7.241404 8.145750 7.703368 33 H 2.795454 2.165600 7.913817 8.695971 8.080444 34 H 1.091948 3.315140 6.004476 6.527838 6.571066 35 H 1.087774 3.555836 5.318847 5.985895 6.051285 36 H 5.838764 5.147513 7.406016 7.844387 7.038671 37 H 5.727596 6.356752 3.957367 3.885468 3.872026 38 H 3.445332 2.177791 8.563955 9.516616 8.704535 39 O 5.326672 5.814835 2.833842 4.073885 3.207772 40 H 6.257871 6.751158 3.060758 4.180104 3.399644 41 O 5.494279 7.067973 2.785814 3.138800 4.044286 42 H 5.147022 6.982260 3.584669 3.869220 4.858801 16 17 18 19 20 16 C 0.000000 17 C 2.400462 0.000000 18 C 1.389000 1.388920 0.000000 19 H 2.142197 3.854063 3.385612 0.000000 20 H 3.852344 2.140470 3.383756 4.274957 0.000000 21 H 1.083620 3.383320 2.145690 2.465908 4.935927 22 H 3.383902 1.083622 2.146508 4.937659 2.463199 23 H 2.148908 2.148568 1.083250 4.280632 4.278574 24 H 8.868993 7.812527 8.818229 8.246325 6.050702 25 H 8.786627 7.648699 8.602785 8.475331 6.205818 26 C 9.024110 8.702517 9.364159 7.928125 7.259218 27 C 9.444143 8.799990 9.575669 8.659323 7.351518 28 H 6.109207 5.652873 5.756264 6.917138 6.185398 29 H 8.098297 7.207872 7.917566 8.024662 6.332729 30 H 4.090060 3.896765 4.326046 3.739284 3.349802 31 H 9.684304 9.552524 10.117087 8.482665 8.211807 32 H 9.297260 8.909401 9.643517 8.103440 7.286122 33 H 9.526601 8.964159 9.651000 8.843775 7.725080 34 H 7.473706 7.510775 7.923761 6.448878 6.524245 35 H 7.153902 7.208347 7.699792 5.819550 5.937612 36 H 7.939392 7.138886 7.597549 8.369764 6.966246 37 H 3.756662 3.742197 3.682507 4.447955 4.423878 38 H 10.465907 9.728384 10.564073 9.666164 8.179347 39 O 5.214409 4.566874 5.418644 4.377709 2.808676 40 H 5.250675 4.651047 5.449227 4.478171 3.080046 41 O 4.503628 5.179478 5.368825 2.723522 4.367590 42 H 5.242695 6.014335 6.176339 3.301419 5.135479 21 22 23 24 25 21 H 0.000000 22 H 4.280255 0.000000 23 H 2.474491 2.475370 0.000000 24 H 9.792966 8.027511 9.707630 0.000000 25 H 9.671218 7.755290 9.368797 1.756086 0.000000 26 C 9.744172 9.205362 10.296742 2.832292 3.435448 27 C 10.223820 9.139142 10.436157 2.171243 2.222023 28 H 6.521229 5.738252 5.919698 7.426094 6.170977 29 H 8.844065 7.339900 8.544398 3.734588 2.186268 30 H 4.865802 4.571958 5.214221 5.106483 4.907213 31 H 10.326673 10.102946 11.038016 3.852865 4.310565 32 H 10.061488 9.412714 10.623082 2.708923 3.828185 33 H 10.245282 9.293580 10.447332 3.060477 2.478618 34 H 8.064154 8.122812 8.793455 4.065843 4.027100 35 H 7.813996 7.900548 8.686493 3.859531 4.512916 36 H 8.520857 7.144427 7.943575 6.103990 4.528421 37 H 4.242449 4.217392 4.123226 7.042590 6.316337 38 H 11.268578 10.018593 11.427180 2.441090 2.676588 39 O 6.159815 5.161731 6.464224 5.492392 6.384892 40 H 6.161289 5.232026 6.459539 6.386616 7.297141 41 O 5.093522 6.132415 6.414367 7.018894 7.791599 42 H 5.755506 6.971626 7.217865 6.945547 7.798247 26 27 28 29 30 26 C 0.000000 27 C 1.532166 0.000000 28 H 7.623365 7.192302 0.000000 29 H 4.230377 3.250021 4.268539 0.000000 30 H 5.110895 5.384928 4.298177 4.293984 0.000000 31 H 1.089334 2.185306 8.133637 4.848243 5.826327 32 H 1.092202 2.157641 8.438495 5.025330 5.547923 33 H 2.160625 1.093219 6.640590 2.735906 5.439110 34 H 2.187433 2.905675 5.995775 3.704066 3.635299 35 H 2.239404 3.437618 7.077958 4.854703 3.647745 36 H 6.460509 5.630443 2.472987 2.450511 4.955136 37 H 7.097233 7.101638 2.476643 4.944438 2.487427 38 H 2.187923 1.089431 8.129911 4.011885 6.428044 39 O 6.280562 6.826646 8.068516 7.104851 4.070397 40 H 7.208056 7.775295 8.736504 8.012798 4.820295 41 O 6.715341 7.669828 8.335540 8.024104 4.189682 42 H 6.303244 7.403127 8.651367 8.068708 4.468497 31 32 33 34 35 31 H 0.000000 32 H 1.759456 0.000000 33 H 2.467586 3.055072 0.000000 34 H 2.437487 3.059871 2.801130 0.000000 35 H 2.740972 2.457627 3.860650 1.769865 0.000000 36 H 6.941639 7.334299 4.938422 5.340224 6.666409 37 H 7.688366 7.731258 6.837193 5.323379 5.880099 38 H 2.605397 2.465488 1.761441 3.919397 4.310027 39 O 7.173745 5.955082 7.487477 6.031847 4.755660 40 H 8.083702 6.840549 8.446628 6.947717 5.635730 41 O 7.313791 6.546632 8.157386 5.903127 4.606173 42 H 6.797062 6.108554 7.899999 5.555299 4.161727 36 37 38 39 40 36 H 0.000000 37 H 4.286341 0.000000 38 H 6.391042 8.148676 0.000000 39 O 8.450256 6.138679 7.539404 0.000000 40 H 9.263919 6.710421 8.466695 0.959932 0.000000 41 O 9.120533 6.055746 8.520233 2.684675 2.802448 42 H 9.294432 6.454164 8.227289 3.244404 3.480256 41 42 41 O 0.000000 42 H 0.959601 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3554020 0.1864828 0.1367720 Leave Link 202 at Wed Feb 28 10:04:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1972.0354513599 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030245678 Hartrees. Nuclear repulsion after empirical dispersion term = 1972.0324267921 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3643 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 405.752 Ang**2 GePol: Cavity volume = 508.928 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154840863 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1972.0169427058 Hartrees. Leave Link 301 at Wed Feb 28 10:04:17 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43643 LenP2D= 93865. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:04:20 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:04:20 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000043 0.000025 -0.000033 Rot= 1.000000 -0.000005 0.000004 0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46555598723 Leave Link 401 at Wed Feb 28 10:04:29 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 6.27D-15 for 1605 616. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 2656 2534. E= -1478.98232160178 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98232160178 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=2.00D-03 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -1478.98235085929 Delta-E= -0.000029257510 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98235085929 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-01 0.109D+01 Coeff: -0.913D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=2.79D-04 DE=-2.93D-05 OVMax= 3.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 1.13D+00 E= -1478.98235209423 Delta-E= -0.000001234941 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98235209423 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 7.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-01 0.466D+00 0.595D+00 Coeff: -0.611D-01 0.466D+00 0.595D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.11D-04 DE=-1.23D-06 OVMax= 1.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 1.00D+00 1.13D+00 8.58D-01 E= -1478.98235241294 Delta-E= -0.000000318711 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98235241294 IErMin= 4 ErrMin= 7.66D-06 ErrMax= 7.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-02 0.931D-02 0.241D+00 0.759D+00 Coeff: -0.941D-02 0.931D-02 0.241D+00 0.759D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=2.98D-05 DE=-3.19D-07 OVMax= 7.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 1.00D+00 1.14D+00 9.29D-01 9.19D-01 E= -1478.98235245218 Delta-E= -0.000000039243 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98235245218 IErMin= 5 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.411D-01 0.591D-01 0.362D+00 0.618D+00 Coeff: 0.117D-02-0.411D-01 0.591D-01 0.362D+00 0.618D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.14D-05 DE=-3.92D-08 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.73D-08 CP: 1.00D+00 1.14D+00 9.49D-01 1.01D+00 8.67D-01 E= -1478.98235245782 Delta-E= -0.000000005641 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98235245782 IErMin= 6 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.189D-01 0.261D-02 0.781D-01 0.247D+00 0.690D+00 Coeff: 0.143D-02-0.189D-01 0.261D-02 0.781D-01 0.247D+00 0.690D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=2.92D-06 DE=-5.64D-09 OVMax= 5.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.14D+00 9.54D-01 1.01D+00 9.60D-01 CP: 1.05D+00 E= -1478.98235245838 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98235245838 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.219D-02-0.523D-02-0.128D-01 0.179D-01 0.242D+00 Coeff-Com: 0.760D+00 Coeff: 0.373D-03-0.219D-02-0.523D-02-0.128D-01 0.179D-01 0.242D+00 Coeff: 0.760D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.35D-06 DE=-5.56D-10 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.14D+00 9.54D-01 1.02D+00 9.77D-01 CP: 1.20D+00 1.03D+00 E= -1478.98235245824 Delta-E= 0.000000000136 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98235245838 IErMin= 8 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-04 0.185D-02-0.290D-02-0.189D-01-0.302D-01 0.105D-01 Coeff-Com: 0.396D+00 0.644D+00 Coeff: -0.277D-04 0.185D-02-0.290D-02-0.189D-01-0.302D-01 0.105D-01 Coeff: 0.396D+00 0.644D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=5.13D-07 DE= 1.36D-10 OVMax= 1.03D-06 Error on total polarization charges = 0.00861 SCF Done: E(RM062X) = -1478.98235246 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0036 KE= 1.473698976854D+03 PE=-7.424312255149D+03 EE= 2.499613983131D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.72 (included in total energy above) Leave Link 502 at Wed Feb 28 10:19:17 2018, MaxMem= 3087007744 cpu: 10593.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:19:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46519928D+02 Leave Link 801 at Wed Feb 28 10:19:17 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:19:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:19:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:19:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:19:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43643 LenP2D= 93865. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 10:19:40 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:19:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:23:58 2018, MaxMem= 3087007744 cpu: 3094.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.42374261D+00-1.15759191D+00 3.86512263D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000552442 0.001494309 -0.000496564 2 6 -0.000269880 0.000257431 -0.000164221 3 6 -0.000219728 0.000184043 -0.000229406 4 6 -0.000208885 0.000123354 -0.000038864 5 6 -0.000114293 0.000009486 -0.000229473 6 6 -0.000106946 -0.000013216 -0.000043076 7 6 -0.000059341 -0.000065546 -0.000123568 8 8 0.000488040 -0.000554114 0.000770918 9 14 0.000959101 -0.000797094 0.000527693 10 1 0.000100015 0.000136941 -0.000005899 11 6 -0.000879245 0.000893707 -0.000747819 12 6 0.000147703 -0.000263335 0.000264236 13 6 0.000150876 -0.000129332 0.000066599 14 6 0.000089416 -0.000069433 0.000052047 15 6 0.000082590 -0.000066845 0.000011567 16 6 -0.000009950 0.000032671 -0.000004717 17 6 -0.000017989 0.000036181 -0.000046116 18 6 -0.000056456 0.000080265 -0.000049664 19 1 0.000011308 -0.000009572 0.000007817 20 1 0.000010471 -0.000009298 0.000001688 21 1 -0.000003668 0.000005829 -0.000000978 22 1 -0.000004832 0.000006265 -0.000007101 23 1 -0.000010292 0.000012549 -0.000007674 24 1 0.000054947 -0.000029206 0.000016803 25 1 0.000017606 -0.000036389 0.000027660 26 6 -0.000459507 0.000192703 -0.000112877 27 6 -0.000349475 -0.000520376 0.000469025 28 1 0.000001848 -0.000015263 -0.000010698 29 1 -0.000020327 0.000019193 -0.000021498 30 1 -0.000020073 0.000007214 0.000003274 31 1 -0.000084274 0.000010224 -0.000000598 32 1 0.000031036 0.000021635 -0.000006483 33 1 -0.000092838 -0.000056552 0.000040917 34 1 -0.000156405 0.000077362 -0.000086148 35 1 -0.000040436 0.000142558 -0.000092965 36 1 -0.000005351 -0.000005177 -0.000026548 37 1 -0.000006512 -0.000007975 0.000001142 38 1 -0.000006551 -0.000081872 0.000077593 39 8 0.000913038 -0.000610356 0.000154428 40 1 0.000062409 -0.000039218 -0.000016459 41 8 0.000600443 -0.000334195 0.000065520 42 1 0.000034846 -0.000029557 0.000010489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494309 RMS 0.000299900 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:23:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 300 Point Number: 16 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.006941 -0.416247 -1.044506 2 6 1.891571 -0.475070 0.746023 3 6 3.047675 -0.563765 1.522678 4 6 0.633924 -0.474753 1.349107 5 6 2.944515 -0.637236 2.902922 6 6 0.545233 -0.541246 2.732193 7 6 1.693938 -0.619393 3.507031 8 8 -0.698712 -0.452486 -1.416192 9 14 -1.993107 0.434074 -1.456449 10 1 1.127621 0.521092 -1.569614 11 6 1.865613 -2.050526 -1.821622 12 6 3.710052 -0.066516 -1.601075 13 6 -2.594344 0.980245 0.249504 14 6 -3.525506 0.234102 0.977524 15 6 -2.049655 2.108326 0.871662 16 6 -3.893913 0.591367 2.269313 17 6 -2.408945 2.474394 2.163011 18 6 -3.333473 1.713217 2.866542 19 1 -3.976773 -0.637792 0.516799 20 1 -1.331405 2.715135 0.329282 21 1 -4.622321 -0.001328 2.810024 22 1 -1.972062 3.354366 2.620197 23 1 -3.620484 1.996638 3.871891 24 1 3.614698 0.613163 -2.450786 25 1 4.318256 0.435043 -0.851687 26 6 3.088281 -2.154158 -2.745229 27 6 4.251459 -1.426182 -2.063612 28 1 1.616914 -0.668483 4.585770 29 1 4.028885 -0.575628 1.065231 30 1 -0.248818 -0.430619 0.720955 31 1 3.328661 -3.196069 -2.953281 32 1 2.865887 -1.671288 -3.699316 33 1 4.590603 -2.003867 -1.199674 34 1 1.907283 -2.786409 -1.015961 35 1 0.893059 -2.119436 -2.303951 36 1 3.841042 -0.703648 3.505175 37 1 -0.430809 -0.528289 3.199792 38 1 5.103061 -1.301235 -2.731460 39 8 -1.736326 1.843215 -2.309744 40 1 -2.529998 2.353974 -2.484900 41 8 -3.335654 -0.303723 -2.109022 42 1 -3.120553 -1.072215 -2.641924 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.78370 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. Point Number 17 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:23:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.005741 -0.413068 -1.045561 2 6 0 1.890066 -0.473671 0.745113 3 6 0 3.046454 -0.562756 1.521393 4 6 0 0.632759 -0.474086 1.348904 5 6 0 2.943891 -0.637181 2.901646 6 6 0 0.544648 -0.541326 2.731975 7 6 0 1.693624 -0.619755 3.506353 8 8 0 -0.696670 -0.454760 -1.413002 9 14 0 -1.990811 0.432190 -1.455196 10 1 0 1.133591 0.530680 -1.570410 11 6 0 1.860776 -2.045540 -1.825776 12 6 0 3.710810 -0.067948 -1.599620 13 6 0 -2.593495 0.979531 0.249873 14 6 0 -3.524999 0.233717 0.977804 15 6 0 -2.049186 2.107956 0.871727 16 6 0 -3.893968 0.591549 2.269277 17 6 0 -2.409045 2.474596 2.162757 18 6 0 -3.333791 1.713664 2.866258 19 1 0 -3.976010 -0.638431 0.517303 20 1 0 -1.330694 2.714520 0.329393 21 1 0 -4.622569 -0.000941 2.809951 22 1 0 -1.972385 3.354787 2.619731 23 1 0 -3.621182 1.997480 3.871386 24 1 0 3.618229 0.611433 -2.449895 25 1 0 4.319385 0.432676 -0.849936 26 6 0 3.085769 -2.153099 -2.745806 27 6 0 4.249486 -1.429009 -2.061005 28 1 0 1.617060 -0.669490 4.585097 29 1 0 4.027542 -0.574352 1.063762 30 1 0 -0.250192 -0.430161 0.721162 31 1 0 3.323255 -3.195790 -2.953254 32 1 0 2.867743 -1.669455 -3.700502 33 1 0 4.584677 -2.007962 -1.196369 34 1 0 1.897078 -2.782293 -1.020640 35 1 0 0.889236 -2.110201 -2.310606 36 1 0 3.840720 -0.703983 3.503408 37 1 0 -0.431246 -0.528823 3.199903 38 1 0 5.103153 -1.306449 -2.726666 39 8 0 -1.732524 1.840696 -2.309102 40 1 0 -2.525848 2.351416 -2.485948 41 8 0 -3.333124 -0.305144 -2.108747 42 1 0 -3.118219 -1.074041 -2.641138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795429 0.000000 3 C 2.773939 1.395629 0.000000 4 C 2.760844 1.394770 2.421474 0.000000 5 C 4.063348 2.405810 1.386058 2.789075 0.000000 6 C 4.052285 2.400489 2.779388 1.387505 2.407144 7 C 4.567280 2.772071 2.402803 2.408576 1.388935 8 O 2.727595 3.368830 4.757448 3.065270 5.648288 9 Si 4.105447 4.552268 5.934984 3.945559 6.669101 10 H 1.388083 2.634886 3.796564 3.127744 4.963908 11 C 1.815135 3.013486 3.848119 3.749145 5.050261 12 C 1.825746 2.996247 3.229075 4.281721 4.601477 13 C 4.976992 4.739132 5.983680 3.705346 6.348882 14 C 5.924645 5.466028 6.641826 4.233870 6.804864 15 C 5.145288 4.711532 5.789673 3.753328 6.048733 16 C 6.841342 6.075591 7.075394 4.740667 6.976100 17 C 6.174321 5.402254 6.276888 4.313891 6.235627 18 C 6.952403 6.047509 6.906394 4.777252 6.703508 19 H 6.186653 5.872809 7.094288 4.686078 7.319162 20 H 4.775365 4.550899 5.596501 3.880949 6.010197 21 H 7.679148 6.848462 7.796789 5.475126 7.593716 22 H 6.592161 5.752374 6.460823 4.802296 6.339168 23 H 7.851711 6.801031 7.518952 5.528795 7.140169 24 H 2.371049 3.791052 4.180523 4.951995 5.536494 25 H 2.471134 3.044214 2.869571 4.387291 4.136538 26 C 2.661767 4.054220 4.554088 5.059940 5.849090 27 C 2.664142 3.788645 3.877016 5.061627 5.192251 28 H 5.649879 3.854654 3.382431 3.388211 2.143719 29 H 2.926249 2.163442 1.082633 3.408212 2.134495 30 H 2.865456 2.140834 3.394971 1.084248 3.872924 31 H 3.621972 4.810601 5.199226 5.758038 6.400801 32 H 3.061090 4.706298 5.340871 5.649828 6.682795 33 H 3.036008 3.658460 3.441073 4.944577 4.622223 34 H 2.371847 2.906487 3.565016 3.541336 4.591476 35 H 2.393154 3.607951 4.661801 4.016798 5.793011 36 H 4.913745 3.386191 2.139904 3.871143 1.082073 37 H 4.896556 3.378983 3.861728 2.135720 3.390022 38 H 3.635685 4.803196 4.777980 6.106350 6.065330 39 O 4.544294 5.273298 6.579354 4.932929 7.427020 40 H 5.500217 6.158016 7.456656 5.715448 8.238685 41 O 5.444767 5.954379 7.344610 5.264231 8.038358 42 H 5.407191 6.075364 7.455955 5.509103 8.225720 6 7 8 9 10 6 C 0.000000 7 C 1.387789 0.000000 8 O 4.327724 5.471817 0.000000 9 Si 4.990860 6.268861 1.569478 0.000000 10 H 4.472870 5.235519 2.084640 3.128076 0.000000 11 C 4.976740 5.521992 3.039982 4.594693 2.689038 12 C 5.386221 5.517653 4.428355 5.725336 2.645991 13 C 4.280394 5.616205 2.901774 1.889463 4.172058 14 C 4.498870 5.861399 3.766882 2.883160 5.318274 15 C 4.148156 5.328253 3.690096 2.868130 4.310673 16 C 4.604216 5.849683 4.987651 4.185583 6.326393 17 C 4.259589 5.311511 4.929443 4.175635 5.501419 18 C 4.488352 5.579379 5.474353 4.703268 6.406323 19 H 5.034933 6.409331 3.809709 2.996330 5.642108 20 H 4.459803 5.509715 3.671821 2.971455 3.801462 21 H 5.195982 6.384528 5.783768 5.030430 7.252831 22 H 4.639801 5.479298 5.692367 5.014673 5.931269 23 H 5.009784 5.935514 6.518513 5.786253 7.373772 24 H 6.134128 6.379405 4.564019 5.699376 2.636938 25 H 5.294091 5.194178 5.124978 6.339158 3.267717 26 C 6.249895 6.586250 4.355177 5.841324 3.520686 27 C 6.122618 6.179223 5.082669 6.540059 3.713471 28 H 2.144891 1.082601 6.432469 7.121487 6.290026 29 H 3.861939 3.378681 5.335433 6.601428 4.066315 30 H 2.165063 3.401713 2.180506 2.917180 2.844183 31 H 6.862117 7.142700 5.103471 6.606490 4.538003 32 H 6.931537 7.376936 4.406039 5.750118 3.519257 33 H 5.822777 5.692179 5.509264 7.018431 4.300536 34 H 4.575272 5.021118 3.506977 5.063341 3.443974 35 H 5.292233 6.058505 2.461965 3.935753 2.753517 36 H 3.389050 2.148750 6.694857 7.738566 5.881885 37 H 1.082350 2.148779 4.621129 5.002573 5.130999 38 H 7.152771 7.137714 6.007414 7.413759 4.524312 39 O 6.022624 7.184137 2.673033 1.667260 3.236729 40 H 6.709889 7.908189 3.517346 2.243243 4.188648 41 O 6.206890 7.542978 2.730812 1.665111 4.576018 42 H 6.524624 7.819964 2.784910 2.224014 4.668990 11 12 13 14 15 11 C 0.000000 12 C 2.717470 0.000000 13 C 5.770607 6.652976 0.000000 14 C 6.485495 7.687070 1.397792 0.000000 15 C 6.309981 6.634732 1.398684 2.387896 0.000000 16 C 7.539282 8.557800 2.433054 1.389995 2.766921 17 C 7.387246 7.620540 2.434823 2.769658 1.389489 18 C 7.945459 8.529045 2.816462 2.406878 2.404959 19 H 6.445002 7.993373 2.144917 1.084488 3.373560 20 H 6.122778 6.072889 2.147365 3.374877 1.085485 21 H 8.228251 9.428362 3.410640 2.148601 3.850513 22 H 7.976164 7.862362 3.412308 3.853260 2.148489 23 H 8.880064 9.378486 3.899707 3.390122 3.388411 24 H 3.246178 1.092290 6.783049 7.932055 6.737385 25 H 3.624718 1.087665 7.021150 8.056958 6.806570 26 C 1.535784 2.460137 7.144334 7.953893 7.590185 27 C 2.478181 1.534775 7.613646 8.511265 7.796429 28 H 6.561418 6.557161 6.264360 6.345795 5.911403 29 H 3.899834 2.729537 6.849460 7.596133 6.645170 30 H 3.681376 4.605081 2.774962 3.351262 3.114657 31 H 2.175575 3.430149 7.918413 8.608909 8.463057 32 H 2.161023 2.772957 7.242079 8.147132 7.703915 33 H 2.795926 2.165621 7.908406 8.690167 8.076258 34 H 1.091956 3.315496 5.994228 6.518360 6.562667 35 H 1.087719 3.554937 5.313371 5.982730 6.046025 36 H 5.841246 5.144154 7.403974 7.842944 7.037311 37 H 5.728110 6.356450 3.956403 3.884649 3.871788 38 H 3.445412 2.177783 8.562936 9.515262 8.704169 39 O 5.314907 5.811726 2.833943 4.074199 3.207706 40 H 6.245920 6.747947 3.061268 4.180972 3.400068 41 O 5.485038 7.066291 2.785773 3.139106 4.044104 42 H 5.137997 6.980875 3.584751 3.869424 4.858822 16 17 18 19 20 16 C 0.000000 17 C 2.400460 0.000000 18 C 1.389001 1.388916 0.000000 19 H 2.142194 3.854067 3.385614 0.000000 20 H 3.852341 2.140473 3.383754 4.274960 0.000000 21 H 1.083620 3.383317 2.145690 2.465901 4.935923 22 H 3.383901 1.083621 2.146506 4.937663 2.463201 23 H 2.148908 2.148565 1.083249 4.280631 4.278574 24 H 8.871532 7.815111 8.820826 8.248569 6.053037 25 H 8.787144 7.649675 8.603612 8.475270 6.206531 26 C 9.022243 8.700720 9.362578 7.925328 7.256426 27 C 9.441919 8.798541 9.573944 8.656297 7.349915 28 H 6.109392 5.653542 5.757149 6.915949 6.184804 29 H 8.097093 7.206492 7.916643 8.022442 6.329825 30 H 4.088722 3.895697 4.325044 3.737199 3.348132 31 H 9.680241 9.549142 10.113640 8.477271 8.207727 32 H 9.298986 8.910413 9.645043 8.104927 7.286026 33 H 9.521322 8.960424 9.646635 8.837288 7.721490 34 H 7.466095 7.504105 7.917297 6.438523 6.515832 35 H 7.152190 7.204859 7.697780 5.816682 5.930904 36 H 7.938947 7.138647 7.597670 8.367938 6.964486 37 H 3.756560 3.742712 3.683047 4.446764 4.423586 38 H 10.464703 9.728097 10.563328 9.664408 8.179369 39 O 5.214764 4.566950 5.418906 4.378112 2.808326 40 H 5.251766 4.651803 5.450285 4.479025 3.079997 41 O 4.503965 5.179442 5.369009 2.724063 4.367221 42 H 5.242914 6.014412 6.176502 3.301713 5.135415 21 22 23 24 25 21 H 0.000000 22 H 4.280253 0.000000 23 H 2.474490 2.475370 0.000000 24 H 9.795495 8.030072 9.710242 0.000000 25 H 9.671677 7.756526 9.369744 1.755974 0.000000 26 C 9.742520 9.203843 10.295520 2.830851 3.435457 27 C 10.221494 9.138144 10.434630 2.170973 2.222036 28 H 6.521585 5.739476 5.921258 7.425399 6.169028 29 H 8.843212 7.338821 8.544007 3.730872 2.182090 30 H 4.864663 4.571252 5.213533 5.109325 4.908551 31 H 10.322679 10.100100 11.034988 3.851666 4.310683 32 H 10.063534 9.413565 10.624785 2.707342 3.827786 33 H 10.239732 9.290681 10.443267 3.060487 2.479337 34 H 8.056993 8.117192 8.788023 4.064789 4.028988 35 H 7.813391 7.897037 8.685271 3.856695 4.512838 36 H 8.520705 7.144697 7.944388 6.100954 4.524678 37 H 4.242394 4.218310 4.124172 7.044050 6.316183 38 H 11.267126 10.018698 11.426472 2.441285 2.675998 39 O 6.160251 5.161725 6.464522 5.491945 6.382577 40 H 6.162497 5.232689 6.460706 6.385806 7.294883 41 O 5.093997 6.132309 6.414596 7.019815 7.790371 42 H 5.755778 6.971671 7.218045 6.946735 7.797215 26 27 28 29 30 26 C 0.000000 27 C 1.532154 0.000000 28 H 7.622358 7.188686 0.000000 29 H 4.229915 3.247132 4.268404 0.000000 30 H 5.110481 5.383796 4.298128 4.293854 0.000000 31 H 1.089329 2.185298 8.131422 4.848131 5.824050 32 H 1.092196 2.157540 8.438915 5.024201 5.550539 33 H 2.160681 1.093222 6.635029 2.733831 5.435287 34 H 2.187480 2.906469 5.997219 3.709261 3.630037 35 H 2.239643 3.437675 7.082097 4.857382 3.648623 36 H 6.459300 5.626317 2.473035 2.450220 4.954941 37 H 7.096416 7.099066 2.476713 4.944286 2.487302 38 H 2.187925 1.089437 8.125296 4.007524 6.427574 39 O 6.273520 6.821801 8.065403 7.098382 4.066522 40 H 7.200585 7.770285 8.734371 8.006714 4.816776 41 O 6.709916 7.665594 8.333344 8.019769 4.186703 42 H 6.297999 7.399029 8.648988 8.064606 4.466007 31 32 33 34 35 31 H 0.000000 32 H 1.759423 0.000000 33 H 2.467542 3.055017 0.000000 34 H 2.437203 3.059781 2.802438 0.000000 35 H 2.741523 2.457755 3.861122 1.769595 0.000000 36 H 6.940126 7.333153 4.933734 5.344542 6.670193 37 H 7.685722 7.733043 6.831877 5.320921 5.883038 38 H 2.605568 2.465195 1.761461 3.920147 4.310014 39 O 7.165334 5.951438 7.480466 6.017157 4.741646 40 H 8.074767 6.836181 8.439594 6.932847 5.621349 41 O 7.305916 6.545669 8.150067 5.888570 4.596444 42 H 6.789096 6.108070 7.892666 5.540518 4.152418 36 37 38 39 40 36 H 0.000000 37 H 4.286314 0.000000 38 H 6.385180 8.146072 0.000000 39 O 8.445218 6.136537 7.536933 0.000000 40 H 9.259645 6.709101 8.464016 0.959933 0.000000 41 O 9.116984 6.054147 8.517934 2.684528 2.802014 42 H 9.290814 6.452507 8.225100 3.244393 3.479761 41 42 41 O 0.000000 42 H 0.959597 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3556246 0.1866288 0.1368751 Leave Link 202 at Wed Feb 28 10:24:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1972.4864779272 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030255241 Hartrees. Nuclear repulsion after empirical dispersion term = 1972.4834524031 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3639 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 5.88% GePol: Cavity surface area = 405.601 Ang**2 GePol: Cavity volume = 508.793 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154791058 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1972.4679732973 Hartrees. Leave Link 301 at Wed Feb 28 10:24:00 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43645 LenP2D= 93884. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:24:03 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:24:03 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000044 0.000026 -0.000032 Rot= 1.000000 -0.000006 0.000004 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46559018003 Leave Link 401 at Wed Feb 28 10:24:12 2018, MaxMem= 3087007744 cpu: 103.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 2692 660. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-14 for 1928 1913. E= -1478.98242169353 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98242169353 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=1.95D-03 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 E= -1478.98245048613 Delta-E= -0.000028792598 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98245048613 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.109D+01 Coeff: -0.909D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=2.74D-04 DE=-2.88D-05 OVMax= 3.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.13D+00 E= -1478.98245169477 Delta-E= -0.000001208644 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98245169477 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.472D+00 0.590D+00 Coeff: -0.617D-01 0.472D+00 0.590D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.17D-04 DE=-1.21D-06 OVMax= 1.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.36D-07 CP: 1.00D+00 1.13D+00 8.52D-01 E= -1478.98245201891 Delta-E= -0.000000324140 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98245201891 IErMin= 4 ErrMin= 7.43D-06 ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-02 0.108D-01 0.239D+00 0.760D+00 Coeff: -0.961D-02 0.108D-01 0.239D+00 0.760D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=3.12D-05 DE=-3.24D-07 OVMax= 7.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 1.14D+00 9.22D-01 9.09D-01 E= -1478.98245205762 Delta-E= -0.000000038714 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98245205762 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.413D-01 0.580D-01 0.364D+00 0.619D+00 Coeff: 0.117D-02-0.413D-01 0.580D-01 0.364D+00 0.619D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.19D-05 DE=-3.87D-08 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.80D-08 CP: 1.00D+00 1.14D+00 9.43D-01 1.00D+00 8.66D-01 E= -1478.98245206327 Delta-E= -0.000000005648 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98245206327 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.191D-01 0.261D-02 0.793D-01 0.247D+00 0.689D+00 Coeff: 0.144D-02-0.191D-01 0.261D-02 0.793D-01 0.247D+00 0.689D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=2.90D-06 DE=-5.65D-09 OVMax= 5.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.14D+00 9.48D-01 1.01D+00 9.59D-01 CP: 1.05D+00 E= -1478.98245206352 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98245206352 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.236D-02-0.514D-02-0.122D-01 0.195D-01 0.247D+00 Coeff-Com: 0.753D+00 Coeff: 0.387D-03-0.236D-02-0.514D-02-0.122D-01 0.195D-01 0.247D+00 Coeff: 0.753D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.33D-06 DE=-2.49D-10 OVMax= 2.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.14D+00 9.48D-01 1.02D+00 9.76D-01 CP: 1.20D+00 1.03D+00 E= -1478.98245206366 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 8.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98245206366 IErMin= 8 ErrMin= 8.73D-08 ErrMax= 8.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04 0.187D-02-0.284D-02-0.190D-01-0.303D-01 0.100D-01 Coeff-Com: 0.390D+00 0.650D+00 Coeff: -0.284D-04 0.187D-02-0.284D-02-0.190D-01-0.303D-01 0.100D-01 Coeff: 0.390D+00 0.650D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=5.16D-07 DE=-1.44D-10 OVMax= 1.02D-06 Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1478.98245206 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473698034443D+03 PE=-7.425213227610D+03 EE= 2.500064767806D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.71 (included in total energy above) Leave Link 502 at Wed Feb 28 10:39:04 2018, MaxMem= 3087007744 cpu: 10644.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:39:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46734893D+02 Leave Link 801 at Wed Feb 28 10:39:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:39:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:39:05 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:39:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:39:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43645 LenP2D= 93884. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 10:39:27 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:39:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 10:43:46 2018, MaxMem= 3087007744 cpu: 3094.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.41429201D+00-1.15207488D+00 3.81281343D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000604090 0.001505872 -0.000510232 2 6 -0.000277669 0.000253163 -0.000165928 3 6 -0.000224714 0.000183289 -0.000235659 4 6 -0.000213240 0.000118693 -0.000033535 5 6 -0.000112484 0.000010331 -0.000235355 6 6 -0.000105579 -0.000016670 -0.000037480 7 6 -0.000054386 -0.000066480 -0.000123168 8 8 0.000509040 -0.000543883 0.000772219 9 14 0.000983491 -0.000793209 0.000534141 10 1 0.000100157 0.000127432 -0.000000681 11 6 -0.000882058 0.000896408 -0.000756888 12 6 0.000125980 -0.000257757 0.000259374 13 6 0.000157824 -0.000130602 0.000067248 14 6 0.000094462 -0.000070854 0.000049953 15 6 0.000087566 -0.000067525 0.000012965 16 6 -0.000009790 0.000032677 -0.000008654 17 6 -0.000018306 0.000036912 -0.000046769 18 6 -0.000059425 0.000081566 -0.000053253 19 1 0.000011913 -0.000009765 0.000007606 20 1 0.000011101 -0.000009441 0.000002025 21 1 -0.000003772 0.000005856 -0.000001468 22 1 -0.000005022 0.000006374 -0.000007125 23 1 -0.000010883 0.000012775 -0.000008127 24 1 0.000052653 -0.000029429 0.000015397 25 1 0.000015784 -0.000034511 0.000027137 26 6 -0.000459548 0.000192294 -0.000107721 27 6 -0.000361460 -0.000513149 0.000480565 28 1 0.000002708 -0.000015285 -0.000010661 29 1 -0.000020980 0.000019260 -0.000022478 30 1 -0.000020719 0.000006758 0.000004366 31 1 -0.000084066 0.000009507 0.000000422 32 1 0.000031560 0.000021337 -0.000006706 33 1 -0.000094225 -0.000055949 0.000042911 34 1 -0.000158342 0.000076799 -0.000085893 35 1 -0.000040904 0.000142416 -0.000095870 36 1 -0.000004953 -0.000004943 -0.000027458 37 1 -0.000006245 -0.000008329 0.000001980 38 1 -0.000006877 -0.000081825 0.000079200 39 8 0.000929529 -0.000612097 0.000157746 40 1 0.000063057 -0.000037918 -0.000015139 41 8 0.000625747 -0.000349415 0.000071498 42 1 0.000037165 -0.000030684 0.000009495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505872 RMS 0.000303583 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 10:43:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 300 Point Number: 17 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.005741 -0.413068 -1.045561 2 6 1.890066 -0.473671 0.745113 3 6 3.046454 -0.562756 1.521393 4 6 0.632759 -0.474086 1.348904 5 6 2.943891 -0.637181 2.901646 6 6 0.544648 -0.541326 2.731975 7 6 1.693624 -0.619755 3.506353 8 8 -0.696670 -0.454760 -1.413002 9 14 -1.990811 0.432190 -1.455196 10 1 1.133591 0.530680 -1.570410 11 6 1.860776 -2.045540 -1.825776 12 6 3.710810 -0.067948 -1.599620 13 6 -2.593495 0.979531 0.249873 14 6 -3.524999 0.233717 0.977804 15 6 -2.049186 2.107956 0.871727 16 6 -3.893968 0.591549 2.269277 17 6 -2.409045 2.474596 2.162757 18 6 -3.333791 1.713664 2.866258 19 1 -3.976010 -0.638431 0.517303 20 1 -1.330694 2.714520 0.329393 21 1 -4.622569 -0.000941 2.809951 22 1 -1.972385 3.354787 2.619731 23 1 -3.621182 1.997480 3.871386 24 1 3.618229 0.611433 -2.449895 25 1 4.319385 0.432676 -0.849936 26 6 3.085769 -2.153099 -2.745806 27 6 4.249486 -1.429009 -2.061005 28 1 1.617060 -0.669490 4.585097 29 1 4.027542 -0.574352 1.063762 30 1 -0.250192 -0.430161 0.721162 31 1 3.323255 -3.195790 -2.953254 32 1 2.867743 -1.669455 -3.700502 33 1 4.584677 -2.007962 -1.196369 34 1 1.897078 -2.782293 -1.020640 35 1 0.889236 -2.110201 -2.310606 36 1 3.840720 -0.703983 3.503408 37 1 -0.431246 -0.528823 3.199903 38 1 5.103153 -1.306449 -2.726666 39 8 -1.732524 1.840696 -2.309102 40 1 -2.525848 2.351416 -2.485948 41 8 -3.333124 -0.305144 -2.108747 42 1 -3.118219 -1.074041 -2.641138 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 1.89521 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. Point Number 18 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 10:43:46 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.004452 -0.409904 -1.046628 2 6 0 1.888531 -0.472306 0.744199 3 6 0 3.045216 -0.561757 1.520084 4 6 0 0.631582 -0.473449 1.348732 5 6 0 2.943282 -0.637122 2.900349 6 6 0 0.544076 -0.541426 2.731788 7 6 0 1.693340 -0.620120 3.505682 8 8 0 -0.694561 -0.456973 -1.409834 9 14 0 -1.988478 0.430330 -1.453937 10 1 0 1.139189 0.539946 -1.571088 11 6 0 1.855955 -2.040582 -1.829944 12 6 0 3.711445 -0.069329 -1.598206 13 6 0 -2.592615 0.978816 0.250244 14 6 0 -3.524469 0.233327 0.978070 15 6 0 -2.048694 2.107585 0.871800 16 6 0 -3.894021 0.591729 2.269220 17 6 0 -2.409146 2.474801 2.162500 18 6 0 -3.334123 1.714114 2.865956 19 1 0 -3.975214 -0.639076 0.517788 20 1 0 -1.329948 2.713902 0.329525 21 1 0 -4.622822 -0.000556 2.809847 22 1 0 -1.972718 3.355213 2.619268 23 1 0 -3.621915 1.998329 3.870857 24 1 0 3.621610 0.609689 -2.449086 25 1 0 4.320358 0.430434 -0.848245 26 6 0 3.083280 -2.152055 -2.746350 27 6 0 4.247463 -1.431781 -2.058353 28 1 0 1.617262 -0.670491 4.584433 29 1 0 4.026172 -0.573083 1.062246 30 1 0 -0.251600 -0.429735 0.721433 31 1 0 3.317908 -3.195515 -2.953168 32 1 0 2.869632 -1.667678 -3.701661 33 1 0 4.578682 -2.011946 -1.192990 34 1 0 1.886834 -2.778196 -1.025352 35 1 0 0.885483 -2.101006 -2.317340 36 1 0 3.840428 -0.704300 3.501599 37 1 0 -0.431660 -0.529377 3.200066 38 1 0 5.103208 -1.311619 -2.721793 39 8 0 -1.728686 1.838191 -2.308453 40 1 0 -2.521641 2.348931 -2.486902 41 8 0 -3.330509 -0.306618 -2.108453 42 1 0 -3.115764 -1.075882 -2.640376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795659 0.000000 3 C 2.773854 1.395679 0.000000 4 C 2.761623 1.394771 2.421320 0.000000 5 C 4.063454 2.405961 1.386074 2.788953 0.000000 6 C 4.052953 2.400594 2.779269 1.387487 2.407022 7 C 4.567769 2.772317 2.402826 2.408583 1.388911 8 O 2.723748 3.363399 4.751982 3.060819 5.643051 9 Si 4.100656 4.547280 5.930187 3.941635 6.664947 10 H 1.387786 2.635663 3.795002 3.132090 4.963264 11 C 1.815143 3.014425 3.850189 3.749530 5.052489 12 C 1.825939 2.995373 3.226466 4.281742 4.598854 13 C 4.974278 4.736076 5.980886 3.702863 6.346689 14 C 5.923015 5.463807 6.639781 4.231983 6.803281 15 C 5.142578 4.708914 5.787364 3.751411 6.047169 16 C 6.840329 6.074189 7.074231 4.739513 6.975464 17 C 6.172509 5.400653 6.275623 4.312821 6.235139 18 C 6.951270 6.046355 6.905572 4.776423 6.703380 19 H 6.185169 5.870484 7.092038 4.684065 7.317252 20 H 4.771811 4.547800 5.593696 3.878864 6.008243 21 H 7.678589 6.847421 7.795976 5.474234 7.593374 22 H 6.590355 5.751090 6.459916 4.801592 6.339147 23 H 7.850939 6.800371 7.518697 5.528384 7.140678 24 H 2.371004 3.790955 4.178377 4.953472 5.534539 25 H 2.471628 3.043780 2.866952 4.387572 4.133760 26 C 2.662332 4.053752 4.553346 5.059470 5.848062 27 C 2.664380 3.786746 3.873959 5.059766 5.188555 28 H 5.650370 3.854902 3.382471 3.388237 2.143731 29 H 2.925975 2.163519 1.082598 3.408114 2.134332 30 H 2.866391 2.140675 3.394741 1.084170 3.872719 31 H 3.622112 4.809314 5.198175 5.756070 6.399170 32 H 3.062635 4.707137 5.340460 5.651683 6.682365 33 H 3.035560 3.655148 3.437345 4.940337 4.617370 34 H 2.371307 2.906620 3.568430 3.538897 4.594715 35 H 2.393037 3.609957 4.664714 4.019141 5.796704 36 H 4.913639 3.386293 2.139878 3.871023 1.082075 37 H 4.897277 3.379028 3.861613 2.135661 3.389937 38 H 3.636146 4.801217 4.774007 6.104682 6.060421 39 O 4.536788 5.267005 6.573248 4.928443 7.422000 40 H 5.492820 6.152155 7.451037 5.711457 8.234341 41 O 5.440583 5.950080 7.340385 5.261000 8.034785 42 H 5.403718 6.071460 7.451942 5.506225 8.222176 6 7 8 9 10 6 C 0.000000 7 C 1.387772 0.000000 8 O 4.323701 5.467265 0.000000 9 Si 4.987829 6.265545 1.569546 0.000000 10 H 4.476413 5.237025 2.093440 3.131780 0.000000 11 C 4.977740 5.523863 3.031409 4.585461 2.690703 12 C 5.385531 5.515958 4.427035 5.723600 2.643568 13 C 4.278788 5.614613 2.901716 1.889458 4.175670 14 C 4.497647 5.860266 3.766560 2.883182 5.323714 15 C 4.147201 5.327338 3.690053 2.868077 4.311357 16 C 4.603772 5.849445 4.987159 4.185576 6.331181 17 C 4.259488 5.311597 4.929165 4.175577 5.502184 18 C 4.488418 5.579720 5.473873 4.703226 6.409100 19 H 5.033420 6.407837 3.809406 2.996406 5.648948 20 H 4.458699 5.508533 3.671993 2.971379 3.799349 21 H 5.195717 6.384508 5.783188 5.030436 7.258479 22 H 4.640119 5.479870 5.692110 5.014598 5.930327 23 H 5.010320 5.936460 6.517945 5.786204 7.376297 24 H 6.134960 6.378865 4.565867 5.700490 2.634038 25 H 5.293529 5.192453 5.123698 6.337845 3.264097 26 C 6.249134 6.585337 4.351052 5.836246 3.522442 27 C 6.119907 6.175826 5.078822 6.536034 3.713018 28 H 2.144919 1.082603 6.428169 7.118643 6.291594 29 H 3.861782 3.378565 5.330101 6.596516 4.062997 30 H 2.164972 3.401629 2.176983 2.913536 2.851356 31 H 6.859815 7.140632 5.097195 6.599408 4.539893 32 H 6.932959 7.377455 4.407011 5.749360 3.522410 33 H 5.817591 5.686818 5.502005 7.011448 4.299445 34 H 4.574084 5.022450 3.492778 5.049393 3.444832 35 H 5.295522 6.062445 2.454170 3.925911 2.756063 36 H 3.388963 2.148742 6.689504 7.734395 5.880220 37 H 1.082354 2.148781 4.617958 5.000446 5.135653 38 H 7.149855 7.133499 6.005479 7.411737 4.523920 39 O 6.019307 7.180371 2.672959 1.667262 3.233243 40 H 6.707274 7.905213 3.517300 2.243281 4.184832 41 O 6.204473 7.540282 2.731098 1.665092 4.580790 42 H 6.522287 7.817239 2.785590 2.224205 4.675351 11 12 13 14 15 11 C 0.000000 12 C 2.717054 0.000000 13 C 5.764869 6.652559 0.000000 14 C 6.481093 7.686823 1.397797 0.000000 15 C 6.304998 6.634689 1.398679 2.387896 0.000000 16 C 7.536208 8.557867 2.433055 1.389996 2.766918 17 C 7.383724 7.620836 2.434822 2.769662 1.389489 18 C 7.942678 8.529329 2.816460 2.406881 2.404954 19 H 6.440387 7.992920 2.144932 1.084490 3.373567 20 H 6.117058 6.072739 2.147355 3.374875 1.085485 21 H 8.225808 9.428450 3.410642 2.148601 3.850509 22 H 7.973006 7.862842 3.412303 3.853263 2.148486 23 H 8.878005 9.378913 3.899705 3.390124 3.388406 24 H 3.244197 1.092307 6.785221 7.934324 6.739758 25 H 3.625318 1.087649 7.021153 8.057021 6.807071 26 C 1.535758 2.459791 7.141268 7.951333 7.587668 27 C 2.478331 1.534707 7.610996 8.508547 7.794518 28 H 6.563411 6.555305 6.263264 6.345088 5.911056 29 H 3.902327 2.725954 6.846610 7.594047 6.642759 30 H 3.680507 4.606119 2.772433 3.349207 3.112901 31 H 2.175502 3.429844 7.913354 8.604052 8.458941 32 H 2.161001 2.772705 7.242763 8.148511 7.704485 33 H 2.796386 2.165655 7.902853 8.684228 8.071928 34 H 1.091969 3.315920 5.983957 6.508853 6.554268 35 H 1.087668 3.554001 5.308009 5.979675 6.040882 36 H 5.843726 5.140800 7.401907 7.841495 7.035929 37 H 5.728693 6.356129 3.955480 3.883870 3.871588 38 H 3.445494 2.177782 8.561821 9.513813 8.703710 39 O 5.303160 5.808452 2.834048 4.074513 3.207646 40 H 6.234001 6.744563 3.061735 4.181803 3.400413 41 O 5.475729 7.064402 2.785728 3.139392 4.043926 42 H 5.128883 6.979259 3.584850 3.869654 4.858856 16 17 18 19 20 16 C 0.000000 17 C 2.400459 0.000000 18 C 1.389003 1.388913 0.000000 19 H 2.142193 3.854073 3.385616 0.000000 20 H 3.852337 2.140476 3.383752 4.274966 0.000000 21 H 1.083619 3.383314 2.145690 2.465896 4.935919 22 H 3.383901 1.083620 2.146505 4.937667 2.463201 23 H 2.148908 2.148561 1.083248 4.280631 4.278573 24 H 8.873976 7.817633 8.823359 8.250666 6.055272 25 H 8.787527 7.650506 8.604313 8.475046 6.207038 26 C 9.020367 8.698928 9.360999 7.922501 7.253628 27 C 9.439611 8.797013 9.572144 8.653167 7.348208 28 H 6.109636 5.654253 5.758100 6.914794 6.184206 29 H 8.095865 7.205100 7.915717 8.020160 6.326861 30 H 4.087330 3.894613 4.324006 3.735050 3.346473 31 H 9.676181 9.545768 10.110202 8.471868 8.203648 32 H 9.300717 8.911454 9.646590 8.106398 7.285957 33 H 9.515919 8.956559 9.642150 8.830666 7.717746 34 H 7.458477 7.497454 7.910848 6.428119 6.507420 35 H 7.150595 7.201497 7.695894 5.813911 5.924303 36 H 7.938523 7.138420 7.597826 8.366100 6.962682 37 H 3.756500 3.743271 3.683636 4.445607 4.423323 38 H 10.463415 9.727731 10.562507 9.662553 8.179294 39 O 5.215116 4.567025 5.419164 4.378513 2.807987 40 H 5.252798 4.652466 5.451258 4.479869 3.079870 41 O 4.504286 5.179406 5.369182 2.724575 4.366866 42 H 5.243162 6.014506 6.176686 3.302037 5.135359 21 22 23 24 25 21 H 0.000000 22 H 4.280252 0.000000 23 H 2.474489 2.475370 0.000000 24 H 9.797930 8.032598 9.712809 0.000000 25 H 9.672014 7.757627 9.370587 1.755869 0.000000 26 C 9.740856 9.202335 10.294306 2.829380 3.435464 27 C 10.219087 9.137073 10.433038 2.170706 2.222053 28 H 6.522010 5.740742 5.922901 7.424734 6.167070 29 H 8.842341 7.337745 8.543634 3.727207 2.177973 30 H 4.863461 4.570543 5.212810 5.112176 4.909844 31 H 10.318687 10.097267 11.031975 3.850443 4.310813 32 H 10.065580 9.414453 10.626514 2.705701 3.827357 33 H 10.234065 9.287656 10.439092 3.060512 2.480081 34 H 8.049823 8.111603 8.782617 4.063771 4.030969 35 H 7.812898 7.893652 8.684179 3.853779 4.512737 36 H 8.520586 7.144985 7.945257 6.097959 4.520961 37 H 4.242377 4.219268 4.125165 7.045523 6.315990 38 H 11.265593 10.018731 11.425696 2.441500 2.675403 39 O 6.160683 5.161719 6.464815 5.491326 6.380041 40 H 6.163652 5.233249 6.461782 6.384820 7.292378 41 O 5.094450 6.132206 6.414814 7.020514 7.788911 42 H 5.756082 6.971730 7.218249 6.947659 7.795937 26 27 28 29 30 26 C 0.000000 27 C 1.532142 0.000000 28 H 7.621327 7.184994 0.000000 29 H 4.229373 3.244144 4.268271 0.000000 30 H 5.110119 5.382645 4.298067 4.293720 0.000000 31 H 1.089327 2.185297 8.129168 4.847921 5.821822 32 H 1.092193 2.157435 8.439323 5.023000 5.553228 33 H 2.160737 1.093230 6.629339 2.731609 5.431393 34 H 2.187549 2.907318 5.998732 3.714479 3.624834 35 H 2.239858 3.437710 7.086350 4.860049 3.649691 36 H 6.458028 5.622097 2.473083 2.449931 4.954735 37 H 7.095615 7.096443 2.476786 4.944133 2.487162 38 H 2.187932 1.089444 8.120579 4.003047 6.427089 39 O 6.266485 6.816864 8.062304 7.091843 4.062694 40 H 7.193144 7.765192 8.732194 8.000529 4.813262 41 O 6.704419 7.661212 8.331120 8.015303 4.183670 42 H 6.292657 7.394764 8.646604 8.060364 4.463486 31 32 33 34 35 31 H 0.000000 32 H 1.759397 0.000000 33 H 2.467511 3.054963 0.000000 34 H 2.436925 3.059701 2.803799 0.000000 35 H 2.742065 2.457837 3.861582 1.769329 0.000000 36 H 6.938529 7.331950 4.928907 5.348912 6.674019 37 H 7.683088 7.734862 6.826454 5.318529 5.886141 38 H 2.605742 2.464910 1.761483 3.920947 4.309978 39 O 7.156953 5.947830 7.473333 6.002447 4.727709 40 H 8.065892 6.831882 8.432440 6.917963 5.607066 41 O 7.297994 6.544658 8.142575 5.873880 4.586726 42 H 6.781064 6.107497 7.885154 5.525592 4.143092 36 37 38 39 40 36 H 0.000000 37 H 4.286287 0.000000 38 H 6.379189 8.143407 0.000000 39 O 8.440142 6.134447 7.534383 0.000000 40 H 9.255284 6.707778 8.461272 0.959936 0.000000 41 O 9.113351 6.052546 8.515503 2.684408 2.801684 42 H 9.287117 6.450879 8.222755 3.244377 3.479351 41 42 41 O 0.000000 42 H 0.959596 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3558484 0.1867777 0.1369802 Leave Link 202 at Wed Feb 28 10:43:47 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1972.9458454682 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030265123 Hartrees. Nuclear repulsion after empirical dispersion term = 1972.9428189559 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3640 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 405.448 Ang**2 GePol: Cavity volume = 508.655 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154746230 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1972.9273443329 Hartrees. Leave Link 301 at Wed Feb 28 10:43:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43655 LenP2D= 93911. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 10:43:50 2018, MaxMem= 3087007744 cpu: 32.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 10:43:50 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000046 0.000025 -0.000031 Rot= 1.000000 -0.000006 0.000004 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46561566232 Leave Link 401 at Wed Feb 28 10:43:58 2018, MaxMem= 3087007744 cpu: 97.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 6.54D-15 for 2225 86. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-14 for 3580 1915. E= -1478.98252272736 DIIS: error= 1.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98252272736 IErMin= 1 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.88D-03 OVMax= 9.70D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -1478.98255084631 Delta-E= -0.000028118941 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98255084631 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.109D+01 Coeff: -0.909D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=2.64D-04 DE=-2.81D-05 OVMax= 3.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.13D+00 E= -1478.98255201457 Delta-E= -0.000001168268 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98255201457 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 6.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.479D+00 0.584D+00 Coeff: -0.623D-01 0.479D+00 0.584D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.22D-04 DE=-1.17D-06 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.42D-07 CP: 1.00D+00 1.13D+00 8.45D-01 E= -1478.98255234263 Delta-E= -0.000000328052 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98255234263 IErMin= 4 ErrMin= 7.06D-06 ErrMax= 7.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-02 0.114D-01 0.234D+00 0.764D+00 Coeff: -0.964D-02 0.114D-01 0.234D+00 0.764D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=3.19D-05 DE=-3.28D-07 OVMax= 6.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.14D+00 9.16D-01 9.01D-01 E= -1478.98255237968 Delta-E= -0.000000037056 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98255237968 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.416D-01 0.572D-01 0.368D+00 0.615D+00 Coeff: 0.119D-02-0.416D-01 0.572D-01 0.368D+00 0.615D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.24D-05 DE=-3.71D-08 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.76D-08 CP: 1.00D+00 1.14D+00 9.36D-01 9.97D-01 8.64D-01 E= -1478.98255238531 Delta-E= -0.000000005626 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98255238531 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 5.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.192D-01 0.267D-02 0.803D-01 0.244D+00 0.691D+00 Coeff: 0.144D-02-0.192D-01 0.267D-02 0.803D-01 0.244D+00 0.691D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=2.83D-06 DE=-5.63D-09 OVMax= 5.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.14D+00 9.41D-01 1.00D+00 9.55D-01 CP: 1.04D+00 E= -1478.98255238577 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98255238577 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03-0.249D-02-0.503D-02-0.119D-01 0.206D-01 0.253D+00 Coeff-Com: 0.746D+00 Coeff: 0.396D-03-0.249D-02-0.503D-02-0.119D-01 0.206D-01 0.253D+00 Coeff: 0.746D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=2.29D-06 DE=-4.60D-10 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.14D+00 9.41D-01 1.01D+00 9.73D-01 CP: 1.19D+00 1.02D+00 E= -1478.98255238573 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98255238577 IErMin= 8 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 4.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.190D-02-0.279D-02-0.193D-01-0.301D-01 0.927D-02 Coeff-Com: 0.383D+00 0.658D+00 Coeff: -0.309D-04 0.190D-02-0.279D-02-0.193D-01-0.301D-01 0.927D-02 Coeff: 0.383D+00 0.658D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=5.13D-07 DE= 4.18D-11 OVMax= 9.92D-07 Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1478.98255239 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473697196854D+03 PE=-7.426131033190D+03 EE= 2.500523939617D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.71 (included in total energy above) Leave Link 502 at Wed Feb 28 10:58:48 2018, MaxMem= 3087007744 cpu: 10618.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 10:58:49 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46974451D+02 Leave Link 801 at Wed Feb 28 10:58:49 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 10:58:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 10:58:50 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 10:58:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 10:58:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43655 LenP2D= 93911. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 10:59:13 2018, MaxMem= 3087007744 cpu: 266.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 10:59:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:03:31 2018, MaxMem= 3087007744 cpu: 3096.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.40408686D+00-1.14634436D+00 3.76035825D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000641795 0.001488211 -0.000511962 2 6 -0.000285221 0.000248901 -0.000167870 3 6 -0.000228832 0.000182178 -0.000241527 4 6 -0.000216937 0.000113976 -0.000027945 5 6 -0.000110328 0.000011097 -0.000240562 6 6 -0.000103545 -0.000020147 -0.000031687 7 6 -0.000049143 -0.000067468 -0.000122464 8 8 0.000524740 -0.000531663 0.000772265 9 14 0.001007010 -0.000790105 0.000539861 10 1 0.000091609 0.000138531 -0.000006452 11 6 -0.000885673 0.000894790 -0.000762821 12 6 0.000102704 -0.000247875 0.000253339 13 6 0.000164252 -0.000131289 0.000067954 14 6 0.000099281 -0.000072076 0.000047866 15 6 0.000092389 -0.000068181 0.000014461 16 6 -0.000009592 0.000032644 -0.000012652 17 6 -0.000018493 0.000037595 -0.000047409 18 6 -0.000062237 0.000082773 -0.000056752 19 1 0.000012491 -0.000009889 0.000007307 20 1 0.000011680 -0.000009523 0.000002335 21 1 -0.000003883 0.000005852 -0.000001952 22 1 -0.000005184 0.000006469 -0.000007083 23 1 -0.000011442 0.000012943 -0.000008569 24 1 0.000050320 -0.000029909 0.000014389 25 1 0.000012906 -0.000032617 0.000025901 26 6 -0.000458632 0.000190244 -0.000102628 27 6 -0.000373406 -0.000506604 0.000491857 28 1 0.000003591 -0.000015237 -0.000010574 29 1 -0.000021477 0.000019194 -0.000023044 30 1 -0.000021234 0.000006273 0.000005092 31 1 -0.000083221 0.000010154 0.000001283 32 1 0.000032072 0.000020193 -0.000005565 33 1 -0.000095698 -0.000053644 0.000043658 34 1 -0.000159065 0.000079470 -0.000089317 35 1 -0.000037523 0.000142800 -0.000096217 36 1 -0.000004552 -0.000004625 -0.000028190 37 1 -0.000005855 -0.000008635 0.000002724 38 1 -0.000008197 -0.000081252 0.000081224 39 8 0.000943142 -0.000611274 0.000159838 40 1 0.000064692 -0.000037037 -0.000013701 41 8 0.000649277 -0.000366062 0.000075315 42 1 0.000039007 -0.000029177 0.000010273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488211 RMS 0.000305407 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:03:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 300 Point Number: 18 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.004452 -0.409904 -1.046628 2 6 1.888531 -0.472306 0.744199 3 6 3.045216 -0.561757 1.520084 4 6 0.631582 -0.473449 1.348732 5 6 2.943282 -0.637122 2.900349 6 6 0.544076 -0.541426 2.731788 7 6 1.693340 -0.620120 3.505682 8 8 -0.694561 -0.456973 -1.409834 9 14 -1.988478 0.430330 -1.453937 10 1 1.139189 0.539946 -1.571088 11 6 1.855955 -2.040582 -1.829944 12 6 3.711445 -0.069329 -1.598206 13 6 -2.592615 0.978816 0.250244 14 6 -3.524469 0.233327 0.978070 15 6 -2.048694 2.107585 0.871800 16 6 -3.894021 0.591729 2.269220 17 6 -2.409146 2.474801 2.162500 18 6 -3.334123 1.714114 2.865956 19 1 -3.975214 -0.639076 0.517788 20 1 -1.329948 2.713902 0.329525 21 1 -4.622822 -0.000556 2.809847 22 1 -1.972718 3.355213 2.619268 23 1 -3.621915 1.998329 3.870857 24 1 3.621610 0.609689 -2.449086 25 1 4.320358 0.430434 -0.848245 26 6 3.083280 -2.152055 -2.746350 27 6 4.247463 -1.431781 -2.058353 28 1 1.617262 -0.670491 4.584433 29 1 4.026172 -0.573083 1.062246 30 1 -0.251600 -0.429735 0.721433 31 1 3.317908 -3.195515 -2.953168 32 1 2.869632 -1.667678 -3.701661 33 1 4.578682 -2.011946 -1.192990 34 1 1.886834 -2.778196 -1.025352 35 1 0.885483 -2.101006 -2.317340 36 1 3.840428 -0.704300 3.501599 37 1 -0.431660 -0.529377 3.200066 38 1 5.103208 -1.311619 -2.721793 39 8 -1.728686 1.838191 -2.308453 40 1 -2.521641 2.348931 -2.486902 41 8 -3.330509 -0.306618 -2.108453 42 1 -3.115764 -1.075882 -2.640376 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.00673 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. Point Number 19 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:03:31 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.003075 -0.406776 -1.047705 2 6 0 1.886963 -0.470972 0.743282 3 6 0 3.043962 -0.560772 1.518751 4 6 0 0.630388 -0.472843 1.348593 5 6 0 2.942688 -0.637058 2.899030 6 6 0 0.543519 -0.541542 2.731635 7 6 0 1.693086 -0.620486 3.505020 8 8 0 -0.692394 -0.459127 -1.406682 9 14 0 -1.986106 0.428491 -1.452674 10 1 0 1.144749 0.549266 -1.571771 11 6 0 1.851157 -2.035654 -1.834124 12 6 0 3.711948 -0.070662 -1.596828 13 6 0 -2.591706 0.978102 0.250615 14 6 0 -3.523917 0.232934 0.978322 15 6 0 -2.048180 2.107214 0.871880 16 6 0 -3.894073 0.591908 2.269142 17 6 0 -2.409247 2.475008 2.162243 18 6 0 -3.334468 1.714568 2.865638 19 1 0 -3.974386 -0.639725 0.518251 20 1 0 -1.329169 2.713281 0.329676 21 1 0 -4.623080 -0.000173 2.809712 22 1 0 -1.973059 3.355641 2.618811 23 1 0 -3.622678 1.999184 3.870304 24 1 0 3.624789 0.607919 -2.448356 25 1 0 4.321165 0.428338 -0.846631 26 6 0 3.080815 -2.151024 -2.746860 27 6 0 4.245390 -1.434487 -2.055664 28 1 0 1.617520 -0.671482 4.583780 29 1 0 4.024776 -0.571825 1.060687 30 1 0 -0.253036 -0.429342 0.721758 31 1 0 3.312641 -3.195235 -2.953020 32 1 0 2.871545 -1.665967 -3.702787 33 1 0 4.572646 -2.015793 -1.189553 34 1 0 1.876618 -2.774076 -1.030081 35 1 0 0.881813 -2.091903 -2.324115 36 1 0 3.840166 -0.704595 3.499748 37 1 0 -0.432051 -0.529947 3.200281 38 1 0 5.103207 -1.316717 -2.716861 39 8 0 -1.724818 1.835706 -2.307800 40 1 0 -2.517378 2.346532 -2.487751 41 8 0 -3.327819 -0.308143 -2.108140 42 1 0 -3.113186 -1.077712 -2.639657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.795894 0.000000 3 C 2.773781 1.395731 0.000000 4 C 2.762404 1.394770 2.421161 0.000000 5 C 4.063572 2.406115 1.386090 2.788826 0.000000 6 C 4.053625 2.400702 2.779149 1.387470 2.406898 7 C 4.568267 2.772569 2.402851 2.408589 1.388886 8 O 2.719771 3.357911 4.746456 3.056384 5.637786 9 Si 4.095758 4.542237 5.925334 3.937707 6.660760 10 H 1.387582 2.636519 3.793484 3.136526 4.962661 11 C 1.815152 3.015382 3.852251 3.749979 5.054726 12 C 1.826132 2.994483 3.223856 4.281736 4.596227 13 C 4.971472 4.732970 5.978048 3.700363 6.344475 14 C 5.921288 5.461533 6.637700 4.230068 6.801690 15 C 5.139807 4.706265 5.785023 3.749490 6.045587 16 C 6.839239 6.072753 7.073053 4.738339 6.974842 17 C 6.170658 5.399043 6.274354 4.311755 6.234663 18 C 6.950087 6.045190 6.904755 4.775592 6.703279 19 H 6.183568 5.868093 7.089741 4.682015 7.315328 20 H 4.768205 4.544671 5.590849 3.876782 6.006256 21 H 7.677950 6.846346 7.795151 5.473319 7.593053 22 H 6.588532 5.749812 6.459018 4.800904 6.339143 23 H 7.850131 6.799712 7.518461 5.527976 7.141231 24 H 2.370947 3.790857 4.176259 4.954927 5.532609 25 H 2.472123 3.043341 2.864371 4.387820 4.131010 26 C 2.662903 4.053264 4.552549 5.059014 5.846986 27 C 2.664611 3.784790 3.870821 5.057862 5.184777 28 H 5.650871 3.855156 3.382512 3.388262 2.143744 29 H 2.925719 2.163600 1.082563 3.408013 2.134168 30 H 2.867323 2.140512 3.394506 1.084091 3.872507 31 H 3.622250 4.807995 5.197050 5.754109 6.397470 32 H 3.064190 4.707965 5.340004 5.653562 6.681893 33 H 3.035087 3.651742 3.433493 4.936018 4.612395 34 H 2.370740 2.906752 3.571828 3.536503 4.597963 35 H 2.392928 3.612017 4.667641 4.021611 5.800433 36 H 4.913545 3.386398 2.139854 3.870898 1.082076 37 H 4.897999 3.379075 3.861496 2.135600 3.389851 38 H 3.636605 4.799177 4.769943 6.102962 6.055412 39 O 4.529211 5.260686 6.567104 4.923982 7.416957 40 H 5.485338 6.146228 7.445333 5.707438 8.229918 41 O 5.436238 5.945677 7.336059 5.257712 8.031139 42 H 5.400054 6.067445 7.447822 5.503304 8.218567 6 7 8 9 10 6 C 0.000000 7 C 1.387754 0.000000 8 O 4.319716 5.462725 0.000000 9 Si 4.984818 6.262230 1.569609 0.000000 10 H 4.480027 5.238587 2.102190 3.135446 0.000000 11 C 4.978800 5.525771 3.022878 4.576254 2.692518 12 C 5.384818 5.514250 4.425527 5.721692 2.641108 13 C 4.277197 5.613028 2.901663 1.889448 4.179244 14 C 4.496438 5.859150 3.766260 2.883201 5.329116 15 C 4.146263 5.326429 3.690001 2.868016 4.312009 16 C 4.603350 5.849242 4.986693 4.185565 6.335941 17 C 4.259414 5.311711 4.928890 4.175512 5.502929 18 C 4.488516 5.580106 5.473411 4.703179 6.411857 19 H 5.031915 6.406355 3.809128 2.996479 5.655743 20 H 4.457605 5.507344 3.672138 2.971296 3.797200 21 H 5.195472 6.384528 5.782639 5.030439 7.264098 22 H 4.640467 5.480472 5.691850 5.014515 5.929371 23 H 5.010894 5.937462 6.517395 5.786150 7.378807 24 H 6.135780 6.378333 4.567466 5.701379 2.631054 25 H 5.292945 5.190732 5.122209 6.336320 3.260379 26 C 6.248377 6.584401 4.346918 5.831167 3.524309 27 C 6.117143 6.172362 5.074861 6.531909 3.712601 28 H 2.144948 1.082605 6.423895 7.115815 6.293213 29 H 3.861624 3.378448 5.324688 6.591534 4.059709 30 H 2.164878 3.401540 2.173518 2.909907 2.858627 31 H 6.857509 7.138527 5.090948 6.592355 4.541904 32 H 6.934394 7.377958 4.407972 5.748612 3.525665 33 H 5.812314 5.681352 5.494633 7.004354 4.298383 34 H 4.572950 5.023821 3.478597 5.035440 3.445817 35 H 5.298931 6.066469 2.446582 3.916217 2.758791 36 H 3.388873 2.148733 6.684116 7.730188 5.878583 37 H 1.082358 2.148783 4.614857 4.998368 5.140377 38 H 7.146871 7.129198 6.003417 7.409607 4.523552 39 O 6.016026 7.176616 2.672858 1.667263 3.229718 40 H 6.704630 7.902184 3.517244 2.243327 4.180952 41 O 6.202029 7.537547 2.731356 1.665071 4.585488 42 H 6.519950 7.814496 2.786236 2.224384 4.681607 11 12 13 14 15 11 C 0.000000 12 C 2.716624 0.000000 13 C 5.759157 6.651993 0.000000 14 C 6.476709 7.686437 1.397802 0.000000 15 C 6.300051 6.634511 1.398673 2.387898 0.000000 16 C 7.533162 8.557819 2.433055 1.389997 2.766914 17 C 7.380248 7.621029 2.434818 2.769667 1.389488 18 C 7.939939 8.529515 2.816456 2.406884 2.404948 19 H 6.435777 7.992316 2.144947 1.084491 3.373574 20 H 6.111373 6.072447 2.147346 3.374875 1.085486 21 H 8.223390 9.428428 3.410643 2.148601 3.850504 22 H 7.969900 7.863235 3.412297 3.853267 2.148483 23 H 8.875995 9.379261 3.899700 3.390126 3.388401 24 H 3.242149 1.092323 6.787215 7.936418 6.741990 25 H 3.625926 1.087631 7.020967 8.056919 6.807383 26 C 1.535727 2.459433 7.138192 7.948756 7.585148 27 C 2.478475 1.534636 7.608245 8.505733 7.792508 28 H 6.565443 6.553436 6.262190 6.344420 5.910728 29 H 3.904785 2.722390 6.843707 7.591916 6.640308 30 H 3.679728 4.607124 2.769883 3.347102 3.111140 31 H 2.175429 3.429527 7.908308 8.599204 8.454835 32 H 2.160963 2.772425 7.243452 8.149880 7.705074 33 H 2.796850 2.165689 7.897178 8.678178 8.067467 34 H 1.091970 3.316335 5.973688 6.499352 6.545876 35 H 1.087604 3.553031 5.302782 5.976739 6.035878 36 H 5.846201 5.137450 7.399818 7.840042 7.034527 37 H 5.729348 6.355779 3.954600 3.883133 3.871427 38 H 3.445566 2.177781 8.560596 9.512259 8.703144 39 O 5.291445 5.805011 2.834160 4.074829 3.207592 40 H 6.222128 6.741000 3.062152 4.182593 3.400669 41 O 5.466367 7.062306 2.785680 3.139661 4.043754 42 H 5.119691 6.977399 3.584966 3.869918 4.858898 16 17 18 19 20 16 C 0.000000 17 C 2.400459 0.000000 18 C 1.389004 1.388909 0.000000 19 H 2.142192 3.854080 3.385619 0.000000 20 H 3.852335 2.140477 3.383749 4.274972 0.000000 21 H 1.083618 3.383311 2.145690 2.465892 4.935916 22 H 3.383901 1.083618 2.146504 4.937673 2.463201 23 H 2.148907 2.148557 1.083248 4.280631 4.278570 24 H 8.876279 7.820053 8.825784 8.252566 6.057368 25 H 8.787772 7.651185 8.604885 8.474658 6.207329 26 C 9.018482 8.697140 9.359423 7.919649 7.250827 27 C 9.437218 8.795401 9.570267 8.649937 7.346396 28 H 6.109939 5.655006 5.759117 6.913678 6.183607 29 H 8.094616 7.203698 7.914791 8.017820 6.323846 30 H 4.085890 3.893519 4.322938 3.732843 3.344827 31 H 9.672133 9.542409 10.106780 8.466470 8.199576 32 H 9.302447 8.912520 9.648151 8.107842 7.285916 33 H 9.510415 8.952578 9.637563 8.823939 7.713858 34 H 7.450879 7.490825 7.904427 6.417713 6.499007 35 H 7.149121 7.198274 7.694139 5.811242 5.917841 36 H 7.938120 7.138204 7.598014 8.364254 6.960837 37 H 3.756485 3.743873 3.684272 4.444488 4.423090 38 H 10.462032 9.727271 10.561598 9.660588 8.179103 39 O 5.215467 4.567103 5.419419 4.378913 2.807660 40 H 5.253763 4.653025 5.452136 4.480698 3.079650 41 O 4.504590 5.179370 5.369346 2.725056 4.366526 42 H 5.243445 6.014614 6.176897 3.302405 5.135297 21 22 23 24 25 21 H 0.000000 22 H 4.280250 0.000000 23 H 2.474487 2.475370 0.000000 24 H 9.800225 8.035052 9.715290 0.000000 25 H 9.672228 7.758585 9.371322 1.755765 0.000000 26 C 9.739182 9.200838 10.293100 2.827858 3.435469 27 C 10.216600 9.135926 10.431380 2.170432 2.222075 28 H 6.522505 5.742045 5.924625 7.424077 6.165116 29 H 8.841453 7.336673 8.543278 3.723596 2.173944 30 H 4.862204 4.569834 5.212060 5.114984 4.911087 31 H 10.314707 10.094449 11.028980 3.849169 4.310948 32 H 10.067618 9.415377 10.628263 2.703984 3.826896 33 H 10.228305 9.284513 10.434823 3.060536 2.480850 34 H 8.042676 8.106038 8.777246 4.062695 4.032978 35 H 7.812513 7.890408 8.683217 3.850766 4.512617 36 H 8.520498 7.145288 7.946180 6.095000 4.517290 37 H 4.242398 4.220262 4.126202 7.046970 6.315764 38 H 11.263968 10.018676 11.424842 2.441729 2.674802 39 O 6.161112 5.161716 6.465103 5.490494 6.377273 40 H 6.164748 5.233695 6.462755 6.383616 7.289611 41 O 5.094882 6.132108 6.415021 7.020946 7.787218 42 H 5.756431 6.971800 7.218480 6.948256 7.794402 26 27 28 29 30 26 C 0.000000 27 C 1.532127 0.000000 28 H 7.620272 7.181232 0.000000 29 H 4.228752 3.241064 4.268137 0.000000 30 H 5.109801 5.381471 4.298002 4.293583 0.000000 31 H 1.089321 2.185292 8.126876 4.847603 5.819640 32 H 1.092186 2.157324 8.439713 5.021729 5.555974 33 H 2.160798 1.093234 6.623542 2.729246 5.427444 34 H 2.187604 2.908161 6.000289 3.719650 3.619689 35 H 2.240049 3.437720 7.090689 4.862688 3.650936 36 H 6.456693 5.617789 2.473130 2.449639 4.954523 37 H 7.094829 7.093772 2.476861 4.943978 2.487015 38 H 2.187930 1.089450 8.115768 3.998468 6.426576 39 O 6.259465 6.811837 8.059223 7.085248 4.058917 40 H 7.185744 7.760016 8.729968 7.994248 4.809748 41 O 6.698863 7.656690 8.328877 8.010721 4.180586 42 H 6.287221 7.390330 8.644226 8.055989 4.460936 31 32 33 34 35 31 H 0.000000 32 H 1.759368 0.000000 33 H 2.467490 3.054908 0.000000 34 H 2.436643 3.059597 2.805171 0.000000 35 H 2.742588 2.457884 3.862029 1.769045 0.000000 36 H 6.936843 7.330687 4.923953 5.353282 6.677863 37 H 7.680468 7.736707 6.820951 5.316205 5.889388 38 H 2.605902 2.464618 1.761497 3.921733 4.309911 39 O 7.148613 5.944263 7.466095 5.987737 4.713905 40 H 8.057095 6.827661 8.425179 6.903089 5.592940 41 O 7.290051 6.543600 8.134938 5.859113 4.577057 42 H 6.772987 6.106824 7.877487 5.510584 4.133783 36 37 38 39 40 36 H 0.000000 37 H 4.286259 0.000000 38 H 6.373084 8.140679 0.000000 39 O 8.435033 6.132415 7.531735 0.000000 40 H 9.250832 6.706448 8.458440 0.959936 0.000000 41 O 9.109643 6.050951 8.512930 2.684318 2.801467 42 H 9.283351 6.449295 8.220231 3.244333 3.479009 41 42 41 O 0.000000 42 H 0.959591 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3560733 0.1869294 0.1370871 Leave Link 202 at Wed Feb 28 11:03:32 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1973.4125697470 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030275240 Hartrees. Nuclear repulsion after empirical dispersion term = 1973.4095422229 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3636 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 405.293 Ang**2 GePol: Cavity volume = 508.514 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154705875 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1973.3940716355 Hartrees. Leave Link 301 at Wed Feb 28 11:03:32 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43665 LenP2D= 93933. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:03:35 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:03:35 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000046 0.000027 -0.000031 Rot= 1.000000 -0.000006 0.000004 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46564238626 Leave Link 401 at Wed Feb 28 11:03:43 2018, MaxMem= 3087007744 cpu: 94.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39661488. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2862. Iteration 1 A*A^-1 deviation from orthogonality is 6.59D-15 for 2404 684. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2862. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 3576 1913. E= -1478.98262389645 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98262389645 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.84D-03 OVMax= 9.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.11D-05 CP: 1.00D+00 E= -1478.98265176045 Delta-E= -0.000027864002 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98265176045 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-07 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-01 0.109D+01 Coeff: -0.902D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=2.60D-04 DE=-2.79D-05 OVMax= 2.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.13D+00 E= -1478.98265291451 Delta-E= -0.000001154061 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98265291451 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 6.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.483D+00 0.580D+00 Coeff: -0.628D-01 0.483D+00 0.580D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.29D-04 DE=-1.15D-06 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 1.13D+00 8.40D-01 E= -1478.98265325022 Delta-E= -0.000000335706 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98265325022 IErMin= 4 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.990D-02 0.132D-01 0.233D+00 0.764D+00 Coeff: -0.990D-02 0.132D-01 0.233D+00 0.764D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=3.29D-05 DE=-3.36D-07 OVMax= 6.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.14D+00 9.10D-01 8.95D-01 E= -1478.98265328737 Delta-E= -0.000000037151 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98265328737 IErMin= 5 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.417D-01 0.557D-01 0.367D+00 0.618D+00 Coeff: 0.119D-02-0.417D-01 0.557D-01 0.367D+00 0.618D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.27D-05 DE=-3.72D-08 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 1.00D+00 1.14D+00 9.31D-01 9.93D-01 8.67D-01 E= -1478.98265329294 Delta-E= -0.000000005571 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98265329294 IErMin= 6 ErrMin= 4.51D-07 ErrMax= 4.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 5.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.194D-01 0.247D-02 0.810D-01 0.246D+00 0.688D+00 Coeff: 0.145D-02-0.194D-01 0.247D-02 0.810D-01 0.246D+00 0.688D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.81D-06 DE=-5.57D-09 OVMax= 5.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 1.14D+00 9.36D-01 9.97D-01 9.57D-01 CP: 1.04D+00 E= -1478.98265329337 Delta-E= -0.000000000433 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98265329337 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 3.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.262D-02-0.498D-02-0.115D-01 0.216D-01 0.255D+00 Coeff-Com: 0.742D+00 Coeff: 0.408D-03-0.262D-02-0.498D-02-0.115D-01 0.216D-01 0.255D+00 Coeff: 0.742D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=2.28D-06 DE=-4.33D-10 OVMax= 2.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.14D+00 9.36D-01 1.01D+00 9.75D-01 CP: 1.19D+00 1.03D+00 E= -1478.98265329351 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 9.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98265329351 IErMin= 8 ErrMin= 9.68D-08 ErrMax= 9.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.191D-02-0.270D-02-0.193D-01-0.303D-01 0.898D-02 Coeff-Com: 0.379D+00 0.663D+00 Coeff: -0.309D-04 0.191D-02-0.270D-02-0.193D-01-0.303D-01 0.898D-02 Coeff: 0.379D+00 0.663D+00 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=5.17D-07 DE=-1.36D-10 OVMax= 9.83D-07 Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1478.98265329 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0036 KE= 1.473696394893D+03 PE=-7.427063521767D+03 EE= 2.500990401944D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.71 (included in total energy above) Leave Link 502 at Wed Feb 28 11:18:34 2018, MaxMem= 3087007744 cpu: 10618.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:18:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47203011D+02 Leave Link 801 at Wed Feb 28 11:18:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:18:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:18:35 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:18:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:18:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43665 LenP2D= 93933. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 11:18:57 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:18:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:23:16 2018, MaxMem= 3087007744 cpu: 3095.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.39333433D+00-1.14052286D+00 3.70847768D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000698605 0.001507476 -0.000529653 2 6 -0.000292459 0.000243764 -0.000168765 3 6 -0.000233653 0.000181024 -0.000247317 4 6 -0.000221191 0.000109206 -0.000022447 5 6 -0.000108068 0.000011995 -0.000246169 6 6 -0.000101902 -0.000023451 -0.000025615 7 6 -0.000043730 -0.000068154 -0.000121729 8 8 0.000546878 -0.000521856 0.000772440 9 14 0.001026302 -0.000782098 0.000544327 10 1 0.000096903 0.000118022 0.000004212 11 6 -0.000883080 0.000894275 -0.000769960 12 6 0.000081729 -0.000243646 0.000248693 13 6 0.000170515 -0.000132030 0.000068220 14 6 0.000103662 -0.000072992 0.000045479 15 6 0.000097016 -0.000068427 0.000015764 16 6 -0.000009450 0.000032635 -0.000016528 17 6 -0.000018637 0.000038144 -0.000047767 18 6 -0.000064843 0.000083713 -0.000060077 19 1 0.000013035 -0.000010033 0.000007106 20 1 0.000012272 -0.000009646 0.000002689 21 1 -0.000003965 0.000005880 -0.000002446 22 1 -0.000005340 0.000006545 -0.000007091 23 1 -0.000011974 0.000013128 -0.000008977 24 1 0.000047875 -0.000029787 0.000012789 25 1 0.000011608 -0.000030655 0.000025646 26 6 -0.000456376 0.000189043 -0.000096294 27 6 -0.000382998 -0.000496006 0.000500301 28 1 0.000004488 -0.000015250 -0.000010517 29 1 -0.000022153 0.000019273 -0.000024121 30 1 -0.000021853 0.000005828 0.000006432 31 1 -0.000082743 0.000008516 0.000002364 32 1 0.000032349 0.000020463 -0.000006672 33 1 -0.000096501 -0.000053581 0.000045920 34 1 -0.000160981 0.000076937 -0.000087086 35 1 -0.000040900 0.000142830 -0.000099799 36 1 -0.000004106 -0.000004412 -0.000029126 37 1 -0.000005581 -0.000008988 0.000003674 38 1 -0.000007869 -0.000080980 0.000082028 39 8 0.000956865 -0.000611928 0.000162579 40 1 0.000064610 -0.000035454 -0.000012531 41 8 0.000671607 -0.000377734 0.000081573 42 1 0.000041243 -0.000031589 0.000008453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507476 RMS 0.000308933 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:23:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 300 Point Number: 19 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.003075 -0.406776 -1.047705 2 6 1.886963 -0.470972 0.743282 3 6 3.043962 -0.560772 1.518751 4 6 0.630388 -0.472843 1.348593 5 6 2.942688 -0.637058 2.899030 6 6 0.543519 -0.541542 2.731635 7 6 1.693086 -0.620486 3.505020 8 8 -0.692394 -0.459127 -1.406682 9 14 -1.986106 0.428491 -1.452674 10 1 1.144749 0.549266 -1.571771 11 6 1.851157 -2.035654 -1.834124 12 6 3.711948 -0.070662 -1.596828 13 6 -2.591706 0.978102 0.250615 14 6 -3.523917 0.232934 0.978322 15 6 -2.048180 2.107214 0.871880 16 6 -3.894073 0.591908 2.269142 17 6 -2.409247 2.475008 2.162243 18 6 -3.334468 1.714568 2.865638 19 1 -3.974386 -0.639725 0.518251 20 1 -1.329169 2.713281 0.329676 21 1 -4.623080 -0.000173 2.809712 22 1 -1.973059 3.355641 2.618811 23 1 -3.622678 1.999184 3.870304 24 1 3.624789 0.607919 -2.448356 25 1 4.321165 0.428338 -0.846631 26 6 3.080815 -2.151024 -2.746860 27 6 4.245390 -1.434487 -2.055664 28 1 1.617520 -0.671482 4.583780 29 1 4.024776 -0.571825 1.060687 30 1 -0.253036 -0.429342 0.721758 31 1 3.312641 -3.195235 -2.953020 32 1 2.871545 -1.665967 -3.702787 33 1 4.572646 -2.015793 -1.189553 34 1 1.876618 -2.774076 -1.030081 35 1 0.881813 -2.091903 -2.324115 36 1 3.840166 -0.704595 3.499748 37 1 -0.432051 -0.529947 3.200281 38 1 5.103207 -1.316717 -2.716861 39 8 -1.724818 1.835706 -2.307800 40 1 -2.517378 2.346532 -2.487751 41 8 -3.327819 -0.308143 -2.108140 42 1 -3.113186 -1.077712 -2.639657 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.11824 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. Point Number 20 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:23:16 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.001613 -0.403658 -1.048795 2 6 0 1.885367 -0.469673 0.742362 3 6 0 3.042690 -0.559797 1.517396 4 6 0 0.629182 -0.472265 1.348485 5 6 0 2.942110 -0.636990 2.897690 6 6 0 0.542974 -0.541677 2.731516 7 6 0 1.692863 -0.620856 3.504365 8 8 0 -0.690162 -0.461223 -1.403550 9 14 0 -1.983701 0.426678 -1.451406 10 1 0 1.149816 0.558096 -1.572289 11 6 0 1.846377 -2.030760 -1.838315 12 6 0 3.712339 -0.071945 -1.595489 13 6 0 -2.590768 0.977388 0.250986 14 6 0 -3.523343 0.232537 0.978561 15 6 0 -2.047643 2.106842 0.871967 16 6 0 -3.894124 0.592085 2.269043 17 6 0 -2.409348 2.475217 2.161984 18 6 0 -3.334825 1.715025 2.865303 19 1 0 -3.973527 -0.640380 0.518697 20 1 0 -1.328354 2.712657 0.329848 21 1 0 -4.623345 0.000209 2.809546 22 1 0 -1.973408 3.356072 2.618356 23 1 0 -3.623473 2.000046 3.869728 24 1 0 3.627846 0.606148 -2.447700 25 1 0 4.321829 0.426351 -0.845066 26 6 0 3.078375 -2.150012 -2.747338 27 6 0 4.243275 -1.437139 -2.052937 28 1 0 1.617834 -0.672471 4.583135 29 1 0 4.023351 -0.570572 1.059079 30 1 0 -0.254507 -0.428978 0.722152 31 1 0 3.307434 -3.194967 -2.952816 32 1 0 2.873488 -1.664308 -3.703886 33 1 0 4.566549 -2.019539 -1.186050 34 1 0 1.866325 -2.770006 -1.034853 35 1 0 0.878205 -2.082794 -2.330983 36 1 0 3.839934 -0.704873 3.497855 37 1 0 -0.432418 -0.530537 3.200551 38 1 0 5.103179 -1.321772 -2.711857 39 8 0 -1.720918 1.833233 -2.307140 40 1 0 -2.513067 2.344195 -2.488525 41 8 0 -3.325050 -0.309715 -2.107810 42 1 0 -3.110503 -1.079572 -2.638946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796139 0.000000 3 C 2.773726 1.395778 0.000000 4 C 2.763191 1.394773 2.420994 0.000000 5 C 4.063708 2.406271 1.386104 2.788692 0.000000 6 C 4.054309 2.400819 2.779027 1.387452 2.406772 7 C 4.568782 2.772828 2.402875 2.408592 1.388861 8 O 2.715661 3.352365 4.740867 3.051964 5.632491 9 Si 4.090755 4.537152 5.920432 3.933783 6.656549 10 H 1.387290 2.637224 3.791940 3.140640 4.961981 11 C 1.815186 3.016357 3.854308 3.750489 5.056972 12 C 1.826333 2.993587 3.221255 4.281716 4.593602 13 C 4.968569 4.729822 5.975163 3.697847 6.342239 14 C 5.919464 5.459215 6.635580 4.228127 6.800090 15 C 5.136965 4.703593 5.782649 3.747566 6.043989 16 C 6.838074 6.071292 7.071859 4.737147 6.974233 17 C 6.168760 5.397432 6.273079 4.310695 6.234197 18 C 6.948852 6.044020 6.903938 4.774759 6.703204 19 H 6.181857 5.865646 7.087396 4.679930 7.313389 20 H 4.764531 4.541519 5.587956 3.874700 6.004233 21 H 7.677237 6.845244 7.794315 5.472383 7.592753 22 H 6.586681 5.748550 6.458125 4.800231 6.339156 23 H 7.849283 6.799062 7.518243 5.527573 7.141828 24 H 2.370923 3.790794 4.174185 4.956408 5.530716 25 H 2.472615 3.042883 2.861802 4.388031 4.128261 26 C 2.663497 4.052754 4.551704 5.058572 5.845865 27 C 2.664852 3.782779 3.867610 5.055919 5.180923 28 H 5.651388 3.855417 3.382553 3.388285 2.143757 29 H 2.925478 2.163670 1.082528 3.407902 2.134005 30 H 2.868270 2.140356 3.394265 1.084009 3.872286 31 H 3.622412 4.806646 5.195864 5.752159 6.395711 32 H 3.065765 4.708785 5.339509 5.655469 6.681384 33 H 3.034602 3.648232 3.429521 4.931611 4.607295 34 H 2.370253 2.906955 3.575309 3.534181 4.601300 35 H 2.392811 3.614136 4.670603 4.024214 5.804228 36 H 4.913469 3.386501 2.139828 3.870765 1.082078 37 H 4.898729 3.379130 3.861378 2.135542 3.389764 38 H 3.637090 4.797085 4.765795 6.101204 6.050303 39 O 4.521542 5.254344 6.560916 4.919541 7.411888 40 H 5.477760 6.140253 7.439557 5.703405 8.225433 41 O 5.431728 5.941171 7.331628 5.254365 8.027418 42 H 5.396218 6.063327 7.443596 5.500334 8.214885 6 7 8 9 10 6 C 0.000000 7 C 1.387736 0.000000 8 O 4.315769 5.458198 0.000000 9 Si 4.981830 6.258923 1.569683 0.000000 10 H 4.483357 5.239966 2.110213 3.138600 0.000000 11 C 4.979918 5.527715 3.014381 4.567078 2.694094 12 C 5.384096 5.512540 4.423844 5.719638 2.638942 13 C 4.275620 5.611448 2.901620 1.889431 4.182356 14 C 4.495242 5.858053 3.765989 2.883215 5.333970 15 C 4.145343 5.325528 3.689945 2.867944 4.312394 16 C 4.602949 5.849074 4.986258 4.185548 6.340213 17 C 4.259369 5.311854 4.928622 4.175437 5.503434 18 C 4.488645 5.580537 5.472970 4.703121 6.414258 19 H 5.030417 6.404887 3.808887 2.996552 5.661908 20 H 4.456520 5.506145 3.672257 2.971202 3.794942 21 H 5.195246 6.384589 5.782130 5.030438 7.269188 22 H 4.640844 5.481106 5.691590 5.014421 5.928297 23 H 5.011503 5.938522 6.516872 5.786087 7.380992 24 H 6.136629 6.377835 4.568886 5.702128 2.628552 25 H 5.292330 5.188994 5.120522 6.334616 3.256974 26 C 6.247626 6.583445 4.342769 5.826095 3.526178 27 C 6.114333 6.168835 5.070790 6.527701 3.712341 28 H 2.144977 1.082607 6.419647 7.113007 6.294647 29 H 3.861463 3.378332 5.319182 6.586480 4.056500 30 H 2.164768 3.401438 2.170125 2.906305 2.865466 31 H 6.855203 7.136391 5.084717 6.585336 4.543859 32 H 6.935848 7.378452 4.408918 5.747884 3.528999 33 H 5.806940 5.675771 5.487136 6.997154 4.297377 34 H 4.571897 5.025279 3.464395 5.021454 3.446517 35 H 5.302482 6.070602 2.439138 3.906611 2.761102 36 H 3.388783 2.148724 6.678690 7.725951 5.876919 37 H 1.082362 2.148786 4.611830 4.996343 5.144763 38 H 7.143832 7.124813 6.001251 7.407407 4.523450 39 O 6.012775 7.172869 2.672726 1.667253 3.226002 40 H 6.701976 7.899122 3.517177 2.243372 4.176883 41 O 6.199556 7.534771 2.731588 1.665040 4.589586 42 H 6.517598 7.811723 2.786864 2.224573 4.687220 11 12 13 14 15 11 C 0.000000 12 C 2.716198 0.000000 13 C 5.753467 6.651295 0.000000 14 C 6.472341 7.685932 1.397807 0.000000 15 C 6.295139 6.634218 1.398667 2.387902 0.000000 16 C 7.530143 8.557676 2.433053 1.389999 2.766912 17 C 7.376816 7.621134 2.434813 2.769673 1.389486 18 C 7.937240 8.529622 2.816448 2.406887 2.404942 19 H 6.431170 7.991585 2.144963 1.084493 3.373583 20 H 6.105723 6.072028 2.147339 3.374878 1.085486 21 H 8.220995 9.428317 3.410642 2.148601 3.850501 22 H 7.966846 7.863556 3.412289 3.853272 2.148479 23 H 8.874030 9.379546 3.899692 3.390127 3.388394 24 H 3.240102 1.092343 6.789100 7.938410 6.744141 25 H 3.626541 1.087617 7.020610 8.056669 6.807527 26 C 1.535696 2.459071 7.135107 7.946165 7.582627 27 C 2.478622 1.534571 7.605402 8.502832 7.790412 28 H 6.567511 6.551563 6.261141 6.343793 5.910421 29 H 3.907205 2.718840 6.840742 7.589734 6.637810 30 H 3.679050 4.608123 2.767305 3.344942 3.109368 31 H 2.175357 3.429220 7.903270 8.594360 8.450739 32 H 2.160925 2.772117 7.244147 8.151244 7.705682 33 H 2.797304 2.165742 7.891377 8.672009 8.062878 34 H 1.091987 3.316868 5.963390 6.489809 6.537488 35 H 1.087560 3.552011 5.297645 5.973898 6.030964 36 H 5.848671 5.134104 7.397708 7.838586 7.033106 37 H 5.730074 6.355416 3.953763 3.882440 3.871308 38 H 3.445649 2.177793 8.559287 9.510623 8.702497 39 O 5.279756 5.801416 2.834276 4.075144 3.207544 40 H 6.210295 6.737279 3.062536 4.183353 3.400863 41 O 5.456948 7.060018 2.785628 3.139911 4.043587 42 H 5.110424 6.975335 3.585096 3.870197 4.858953 16 17 18 19 20 16 C 0.000000 17 C 2.400459 0.000000 18 C 1.389005 1.388905 0.000000 19 H 2.142192 3.854088 3.385622 0.000000 20 H 3.852333 2.140478 3.383745 4.274981 0.000000 21 H 1.083616 3.383309 2.145689 2.465889 4.935913 22 H 3.383902 1.083617 2.146503 4.937680 2.463199 23 H 2.148906 2.148552 1.083247 4.280631 4.278567 24 H 8.878507 7.822424 8.828159 8.254345 6.059379 25 H 8.787891 7.651728 8.605340 8.474119 6.207430 26 C 9.016591 8.695360 9.357851 7.916773 7.248026 27 C 9.434750 8.793718 9.568324 8.646615 7.344489 28 H 6.110304 5.655803 5.760201 6.912598 6.183007 29 H 8.093342 7.202281 7.913858 8.015419 6.320769 30 H 4.084391 3.892404 4.321829 3.730575 3.343190 31 H 9.668092 9.539065 10.103372 8.461070 8.195513 32 H 9.304179 8.913611 9.649730 8.109269 7.285898 33 H 9.504801 8.948481 9.632868 8.817094 7.709832 34 H 7.443262 7.484217 7.898017 6.407237 6.490606 35 H 7.147750 7.195152 7.692492 5.808660 5.911452 36 H 7.937741 7.138001 7.598236 8.362399 6.958950 37 H 3.756514 3.744521 3.684957 4.443406 4.422889 38 H 10.460577 9.726742 10.560624 9.658539 8.178827 39 O 5.215815 4.567182 5.419672 4.379311 2.807347 40 H 5.254680 4.653510 5.452946 4.481520 3.079373 41 O 4.504878 5.179333 5.369499 2.725509 4.366200 42 H 5.243744 6.014738 6.177123 3.302788 5.135250 21 22 23 24 25 21 H 0.000000 22 H 4.280249 0.000000 23 H 2.474485 2.475369 0.000000 24 H 9.802446 8.037478 9.717740 0.000000 25 H 9.672328 7.759419 9.371959 1.755669 0.000000 26 C 9.737500 9.199356 10.291905 2.826326 3.435471 27 C 10.214042 9.134714 10.429665 2.170165 2.222098 28 H 6.523069 5.743391 5.926432 7.423453 6.163146 29 H 8.840547 7.335598 8.542935 3.720027 2.169958 30 H 4.860880 4.569116 5.211269 5.117823 4.912292 31 H 10.310733 10.091649 11.026003 3.847892 4.311096 32 H 10.069653 9.416335 10.630034 2.702227 3.826408 33 H 10.222442 9.281258 10.430456 3.060581 2.481640 34 H 8.035503 8.100514 8.771897 4.061712 4.035123 35 H 7.812233 7.887263 8.682367 3.847668 4.512461 36 H 8.520446 7.145610 7.947158 6.092075 4.513630 37 H 4.242457 4.221296 4.127285 7.048442 6.315498 38 H 11.262273 10.018557 11.423931 2.441979 2.674201 39 O 6.161537 5.161716 6.465388 5.489514 6.374305 40 H 6.165801 5.234058 6.463654 6.382263 7.286624 41 O 5.095294 6.132013 6.415217 7.021188 7.785311 42 H 5.756795 6.971883 7.218727 6.948638 7.792648 26 27 28 29 30 26 C 0.000000 27 C 1.532114 0.000000 28 H 7.619196 7.177403 0.000000 29 H 4.228051 3.237893 4.268004 0.000000 30 H 5.109542 5.380293 4.297924 4.293441 0.000000 31 H 1.089320 2.185300 8.124549 4.847194 5.817517 32 H 1.092187 2.157210 8.440091 5.020387 5.558795 33 H 2.160857 1.093247 6.617629 2.726752 5.423440 34 H 2.187707 2.909110 6.001932 3.724892 3.614610 35 H 2.240227 3.437714 7.095145 4.865313 3.652365 36 H 6.455294 5.613393 2.473178 2.449348 4.954301 37 H 7.094064 7.091062 2.476938 4.943822 2.486851 38 H 2.187938 1.089459 8.110866 3.993782 6.426064 39 O 6.252458 6.806728 8.056160 7.078583 4.055190 40 H 7.178378 7.754766 8.727715 7.987874 4.806249 41 O 6.693246 7.652035 8.326611 8.006012 4.177456 42 H 6.281704 7.385751 8.641838 8.051481 4.458358 31 32 33 34 35 31 H 0.000000 32 H 1.759355 0.000000 33 H 2.467481 3.054856 0.000000 34 H 2.436385 3.059523 2.806648 0.000000 35 H 2.743130 2.457875 3.862481 1.768783 0.000000 36 H 6.935076 7.329366 4.918870 5.357737 6.681755 37 H 7.677865 7.738585 6.815355 5.313952 5.892800 38 H 2.606074 2.464341 1.761516 3.922621 4.309829 39 O 7.140309 5.940729 7.458749 5.973009 4.700135 40 H 8.048361 6.823502 8.417814 6.888199 5.578869 41 O 7.282071 6.542496 8.127145 5.844197 4.567381 42 H 6.764860 6.106076 7.869662 5.495407 4.124450 36 37 38 39 40 36 H 0.000000 37 H 4.286231 0.000000 38 H 6.366858 8.137903 0.000000 39 O 8.429889 6.130441 7.529020 0.000000 40 H 9.246307 6.705131 8.455554 0.959940 0.000000 41 O 9.105856 6.049362 8.510240 2.684250 2.801339 42 H 9.279509 6.447736 8.217576 3.244299 3.478755 41 42 41 O 0.000000 42 H 0.959592 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3562993 0.1870836 0.1371958 Leave Link 202 at Wed Feb 28 11:23:17 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1973.8870408378 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030285682 Hartrees. Nuclear repulsion after empirical dispersion term = 1973.8840122696 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3631 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 5.95% GePol: Cavity surface area = 405.139 Ang**2 GePol: Cavity volume = 508.371 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154670405 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1973.8685452291 Hartrees. Leave Link 301 at Wed Feb 28 11:23:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43668 LenP2D= 93942. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:23:20 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:23:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000048 0.000025 -0.000030 Rot= 1.000000 -0.000007 0.000004 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46565544275 Leave Link 401 at Wed Feb 28 11:23:28 2018, MaxMem= 3087007744 cpu: 94.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 5.71D-15 for 1278 43. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 3560 1912. E= -1478.98272602702 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98272602702 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.74D-03 OVMax= 9.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.04D-05 CP: 1.00D+00 E= -1478.98275316745 Delta-E= -0.000027140432 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98275316745 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-01 0.109D+01 Coeff: -0.902D-01 0.109D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=2.48D-04 DE=-2.71D-05 OVMax= 2.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.78D-06 CP: 1.00D+00 1.13D+00 E= -1478.98275427685 Delta-E= -0.000001109398 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98275427685 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 6.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.490D+00 0.574D+00 Coeff: -0.634D-01 0.490D+00 0.574D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.31D-04 DE=-1.11D-06 OVMax= 1.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.13D+00 8.32D-01 E= -1478.98275461549 Delta-E= -0.000000338638 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98275461549 IErMin= 4 ErrMin= 6.50D-06 ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-02 0.130D-01 0.227D+00 0.770D+00 Coeff: -0.981D-02 0.130D-01 0.227D+00 0.770D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=3.27D-05 DE=-3.39D-07 OVMax= 6.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 1.14D+00 9.04D-01 8.90D-01 E= -1478.98275465059 Delta-E= -0.000000035108 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98275465059 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.421D-01 0.550D-01 0.374D+00 0.612D+00 Coeff: 0.123D-02-0.421D-01 0.550D-01 0.374D+00 0.612D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.30D-05 DE=-3.51D-08 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.74D-08 CP: 1.00D+00 1.14D+00 9.23D-01 9.92D-01 8.65D-01 E= -1478.98275465628 Delta-E= -0.000000005683 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98275465628 IErMin= 6 ErrMin= 4.32D-07 ErrMax= 4.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 5.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.193D-01 0.251D-02 0.815D-01 0.240D+00 0.694D+00 Coeff: 0.144D-02-0.193D-01 0.251D-02 0.815D-01 0.240D+00 0.694D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=2.71D-06 DE=-5.68D-09 OVMax= 5.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.14D+00 9.28D-01 9.96D-01 9.54D-01 CP: 1.04D+00 E= -1478.98275465658 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98275465658 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.266D-02-0.487D-02-0.115D-01 0.221D-01 0.261D+00 Coeff-Com: 0.735D+00 Coeff: 0.411D-03-0.266D-02-0.487D-02-0.115D-01 0.221D-01 0.261D+00 Coeff: 0.735D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.22D-06 DE=-3.06D-10 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.14D+00 9.29D-01 1.01D+00 9.73D-01 CP: 1.18D+00 1.02D+00 E= -1478.98275465665 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98275465665 IErMin= 8 ErrMin= 9.96D-08 ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-04 0.195D-02-0.266D-02-0.196D-01-0.299D-01 0.816D-02 Coeff-Com: 0.372D+00 0.670D+00 Coeff: -0.344D-04 0.195D-02-0.266D-02-0.196D-01-0.299D-01 0.816D-02 Coeff: 0.372D+00 0.670D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=5.11D-07 DE=-6.32D-11 OVMax= 9.46D-07 Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1478.98275466 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473695706810D+03 PE=-7.428011715184D+03 EE= 2.501464708488D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.71 (included in total energy above) Leave Link 502 at Wed Feb 28 11:38:17 2018, MaxMem= 3087007744 cpu: 10595.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:38:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47479553D+02 Leave Link 801 at Wed Feb 28 11:38:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:38:17 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:38:17 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:38:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:38:18 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43668 LenP2D= 93942. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 11:38:40 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:38:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 11:42:59 2018, MaxMem= 3087007744 cpu: 3108.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.38182159D+00-1.13445527D+00 3.65627035D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000723011 0.001462747 -0.000520165 2 6 -0.000299568 0.000239358 -0.000170510 3 6 -0.000236875 0.000179372 -0.000252607 4 6 -0.000224180 0.000104306 -0.000016403 5 6 -0.000105389 0.000012650 -0.000250538 6 6 -0.000099160 -0.000026811 -0.000019560 7 6 -0.000038051 -0.000069066 -0.000120521 8 8 0.000555624 -0.000506446 0.000769862 9 14 0.001048106 -0.000779333 0.000548835 10 1 0.000081628 0.000146502 -0.000010960 11 6 -0.000887078 0.000887291 -0.000772699 12 6 0.000057465 -0.000229845 0.000241614 13 6 0.000176115 -0.000131885 0.000068714 14 6 0.000108016 -0.000073741 0.000043246 15 6 0.000101463 -0.000068893 0.000017288 16 6 -0.000009227 0.000032585 -0.000020554 17 6 -0.000018600 0.000038686 -0.000048264 18 6 -0.000067336 0.000084670 -0.000063313 19 1 0.000013531 -0.000010070 0.000006715 20 1 0.000012793 -0.000009656 0.000002960 21 1 -0.000004076 0.000005844 -0.000002922 22 1 -0.000005460 0.000006608 -0.000006982 23 1 -0.000012466 0.000013216 -0.000009384 24 1 0.000045434 -0.000030457 0.000012246 25 1 0.000008021 -0.000028690 0.000023827 26 6 -0.000453950 0.000185397 -0.000091311 27 6 -0.000393784 -0.000489042 0.000510294 28 1 0.000005394 -0.000015126 -0.000010371 29 1 -0.000022489 0.000019100 -0.000024330 30 1 -0.000022241 0.000005310 0.000006921 31 1 -0.000081314 0.000010238 0.000003156 32 1 0.000032669 0.000018367 -0.000004222 33 1 -0.000097968 -0.000049593 0.000045184 34 1 -0.000160816 0.000082468 -0.000093919 35 1 -0.000032551 0.000142458 -0.000096405 36 1 -0.000003695 -0.000004023 -0.000029701 37 1 -0.000005095 -0.000009228 0.000004340 38 1 -0.000010125 -0.000079784 0.000084141 39 8 0.000966543 -0.000608295 0.000163291 40 1 0.000066912 -0.000034985 -0.000010999 41 8 0.000692123 -0.000393913 0.000083556 42 1 0.000042666 -0.000028287 0.000010451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462747 RMS 0.000308830 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 11:43:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 300 Point Number: 20 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.001613 -0.403658 -1.048795 2 6 1.885367 -0.469673 0.742362 3 6 3.042690 -0.559797 1.517396 4 6 0.629182 -0.472265 1.348485 5 6 2.942110 -0.636990 2.897690 6 6 0.542974 -0.541677 2.731516 7 6 1.692863 -0.620856 3.504365 8 8 -0.690162 -0.461223 -1.403550 9 14 -1.983701 0.426678 -1.451406 10 1 1.149816 0.558096 -1.572289 11 6 1.846377 -2.030760 -1.838315 12 6 3.712339 -0.071945 -1.595489 13 6 -2.590768 0.977388 0.250986 14 6 -3.523343 0.232537 0.978561 15 6 -2.047643 2.106842 0.871967 16 6 -3.894124 0.592085 2.269043 17 6 -2.409348 2.475217 2.161984 18 6 -3.334825 1.715025 2.865303 19 1 -3.973527 -0.640380 0.518697 20 1 -1.328354 2.712657 0.329848 21 1 -4.623345 0.000209 2.809546 22 1 -1.973408 3.356072 2.618356 23 1 -3.623473 2.000046 3.869728 24 1 3.627846 0.606148 -2.447700 25 1 4.321829 0.426351 -0.845066 26 6 3.078375 -2.150012 -2.747338 27 6 4.243275 -1.437139 -2.052937 28 1 1.617834 -0.672471 4.583135 29 1 4.023351 -0.570572 1.059079 30 1 -0.254507 -0.428978 0.722152 31 1 3.307434 -3.194967 -2.952816 32 1 2.873488 -1.664308 -3.703886 33 1 4.566549 -2.019539 -1.186050 34 1 1.866325 -2.770006 -1.034853 35 1 0.878205 -2.082794 -2.330983 36 1 3.839934 -0.704873 3.497855 37 1 -0.432418 -0.530537 3.200551 38 1 5.103179 -1.321772 -2.711857 39 8 -1.720918 1.833233 -2.307140 40 1 -2.513067 2.344195 -2.488525 41 8 -3.325050 -0.309715 -2.107810 42 1 -3.110503 -1.079572 -2.638946 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.22975 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. Point Number 21 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 11:43:00 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.000066 -0.400596 -1.049889 2 6 0 1.883730 -0.468400 0.741440 3 6 0 3.041402 -0.558834 1.516014 4 6 0 0.627958 -0.471716 1.348410 5 6 0 2.941549 -0.636919 2.896326 6 6 0 0.542445 -0.541828 2.731431 7 6 0 1.692672 -0.621228 3.503719 8 8 0 -0.687881 -0.463262 -1.400433 9 14 0 -1.981256 0.424881 -1.450134 10 1 0 1.155159 0.567325 -1.572930 11 6 0 1.841629 -2.025902 -1.842513 12 6 0 3.712593 -0.073180 -1.594180 13 6 0 -2.589804 0.976678 0.251357 14 6 0 -3.522750 0.232139 0.978785 15 6 0 -2.047084 2.106472 0.872062 16 6 0 -3.894173 0.592262 2.268923 17 6 0 -2.409449 2.475428 2.161725 18 6 0 -3.335194 1.715484 2.864953 19 1 0 -3.972640 -0.641035 0.519118 20 1 0 -1.327510 2.712033 0.330038 21 1 0 -4.623613 0.000589 2.809351 22 1 0 -1.973763 3.356505 2.617909 23 1 0 -3.624296 2.000912 3.869130 24 1 0 3.630658 0.604345 -2.447114 25 1 0 4.322328 0.424525 -0.843591 26 6 0 3.075961 -2.149015 -2.747780 27 6 0 4.241111 -1.439716 -2.050182 28 1 0 1.618207 -0.673446 4.582501 29 1 0 4.021902 -0.569332 1.057432 30 1 0 -0.256007 -0.428648 0.722594 31 1 0 3.302321 -3.194688 -2.952547 32 1 0 2.875439 -1.662727 -3.704947 33 1 0 4.560440 -2.023127 -1.182511 34 1 0 1.856131 -2.765872 -1.039621 35 1 0 0.874690 -2.073846 -2.337833 36 1 0 3.839732 -0.705128 3.495919 37 1 0 -0.432760 -0.531141 3.200874 38 1 0 5.103077 -1.326731 -2.706822 39 8 0 -1.716992 1.830782 -2.306479 40 1 0 -2.508704 2.341949 -2.489187 41 8 0 -3.322215 -0.311330 -2.107465 42 1 0 -3.107697 -1.081400 -2.638288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796384 0.000000 3 C 2.773676 1.395832 0.000000 4 C 2.763979 1.394771 2.420824 0.000000 5 C 4.063848 2.406432 1.386121 2.788555 0.000000 6 C 4.054995 2.400937 2.778905 1.387434 2.406644 7 C 4.569302 2.773093 2.402902 2.408594 1.388837 8 O 2.711432 3.346764 4.735224 3.047563 5.627171 9 Si 4.085650 4.532005 5.915473 3.929852 6.652304 10 H 1.387195 2.638153 3.790477 3.145118 4.961415 11 C 1.815207 3.017350 3.856352 3.751064 5.059219 12 C 1.826528 2.992668 3.218644 4.281664 4.590965 13 C 4.965585 4.726621 5.972239 3.695317 6.339987 14 C 5.917547 5.456841 6.633426 4.226158 6.798484 15 C 5.134073 4.700886 5.780244 3.745639 6.042375 16 C 6.836837 6.069792 7.070651 4.735934 6.973638 17 C 6.166830 5.395805 6.271799 4.309638 6.233740 18 C 6.947573 6.042832 6.903125 4.773920 6.703155 19 H 6.180033 5.863131 7.085008 4.677809 7.311439 20 H 4.760821 4.538333 5.585025 3.872621 6.002181 21 H 7.676445 6.844101 7.793467 5.471418 7.592474 22 H 6.584821 5.747286 6.457239 4.799568 6.339183 23 H 7.848403 6.798404 7.518044 5.527167 7.142466 24 H 2.370859 3.790701 4.172120 4.957833 5.528829 25 H 2.473112 3.042433 2.859283 4.388221 4.125554 26 C 2.664086 4.052227 4.550803 5.058145 5.844693 27 C 2.665078 3.780721 3.864325 5.053941 5.176996 28 H 5.651910 3.855683 3.382597 3.388308 2.143771 29 H 2.925252 2.163751 1.082492 3.407793 2.133837 30 H 2.869206 2.140189 3.394019 1.083926 3.872060 31 H 3.622558 4.805267 5.194597 5.750220 6.393877 32 H 3.067341 4.709592 5.338965 5.657393 6.680827 33 H 3.034092 3.644659 3.425444 4.927155 4.602097 34 H 2.369674 2.907115 3.578708 3.531891 4.604590 35 H 2.392704 3.616288 4.673546 4.026920 5.808019 36 H 4.913399 3.386612 2.139804 3.870629 1.082080 37 H 4.899456 3.379183 3.861259 2.135481 3.389675 38 H 3.637558 4.794939 4.761566 6.099397 6.045107 39 O 4.513821 5.247976 6.554695 4.915130 7.406803 40 H 5.470113 6.134207 7.433697 5.699343 8.220868 41 O 5.427072 5.936565 7.327106 5.250968 8.023632 42 H 5.392192 6.059098 7.439268 5.497326 8.211144 6 7 8 9 10 6 C 0.000000 7 C 1.387716 0.000000 8 O 4.311864 5.453686 0.000000 9 Si 4.978863 6.255618 1.569742 0.000000 10 H 4.486998 5.241559 2.118646 3.142048 0.000000 11 C 4.981096 5.529692 3.005944 4.557933 2.696060 12 C 5.383343 5.510809 4.421977 5.717407 2.636507 13 C 4.274063 5.609881 2.901577 1.889413 4.185730 14 C 4.494063 5.856975 3.765733 2.883228 5.339141 15 C 4.144443 5.324635 3.689878 2.867869 4.312924 16 C 4.602571 5.848942 4.985841 4.185529 6.344778 17 C 4.259351 5.312026 4.928353 4.175358 5.504083 18 C 4.488805 5.581010 5.472542 4.703060 6.416879 19 H 5.028932 6.403436 3.808664 2.996622 5.668431 20 H 4.455449 5.504941 3.672350 2.971104 3.792717 21 H 5.195040 6.384689 5.781645 5.030436 7.274598 22 H 4.641249 5.481767 5.691326 5.014325 5.927294 23 H 5.012147 5.939637 6.516362 5.786020 7.383385 24 H 6.137433 6.377321 4.570022 5.702609 2.625579 25 H 5.291704 5.187273 5.118636 6.332698 3.253196 26 C 6.246880 6.582467 4.338619 5.821020 3.528209 27 C 6.111477 6.165248 5.066616 6.523391 3.712019 28 H 2.145006 1.082609 6.415428 7.110214 6.296289 29 H 3.861302 3.378214 5.313606 6.581357 4.053272 30 H 2.164662 3.401337 2.166785 2.902713 2.872765 31 H 6.852896 7.134216 5.078529 6.578352 4.546030 32 H 6.937307 7.378924 4.409847 5.747154 3.532420 33 H 5.801506 5.670112 5.479557 6.989861 4.296371 34 H 4.570883 5.026744 3.450246 5.007492 3.447605 35 H 5.306119 6.074778 2.431939 3.897189 2.763969 36 H 3.388689 2.148714 6.673234 7.721676 5.875313 37 H 1.082366 2.148788 4.608874 4.994367 5.149496 38 H 7.140730 7.120353 5.998952 7.405078 4.523187 39 O 6.009565 7.169140 2.672570 1.667249 3.222370 40 H 6.699293 7.896006 3.517100 2.243431 4.172854 41 O 6.197067 7.531966 2.731793 1.665011 4.593979 42 H 6.515255 7.808940 2.787452 2.224738 4.693103 11 12 13 14 15 11 C 0.000000 12 C 2.715750 0.000000 13 C 5.747815 6.650446 0.000000 14 C 6.468001 7.685283 1.397812 0.000000 15 C 6.290272 6.633786 1.398661 2.387907 0.000000 16 C 7.527159 8.557411 2.433049 1.390000 2.766910 17 C 7.373436 7.621130 2.434807 2.769681 1.389484 18 C 7.934589 8.529624 2.816438 2.406890 2.404935 19 H 6.426576 7.990701 2.144977 1.084494 3.373592 20 H 6.100119 6.071464 2.147332 3.374881 1.085487 21 H 8.218629 9.428089 3.410640 2.148601 3.850497 22 H 7.963849 7.863784 3.412280 3.853278 2.148475 23 H 8.872116 9.379742 3.899681 3.390127 3.388386 24 H 3.237957 1.092359 6.790767 7.940186 6.746115 25 H 3.627162 1.087598 7.020068 8.056259 6.807482 26 C 1.535657 2.458695 7.132018 7.943562 7.580106 27 C 2.478760 1.534499 7.602463 8.499840 7.788219 28 H 6.569617 6.549669 6.260119 6.343209 5.910132 29 H 3.909587 2.715306 6.837731 7.587511 6.635276 30 H 3.678460 4.609077 2.764709 3.342736 3.107592 31 H 2.175284 3.428891 7.898256 8.589535 8.446660 32 H 2.160860 2.771790 7.244838 8.152588 7.706303 33 H 2.797775 2.165781 7.885481 8.665760 8.058178 34 H 1.091972 3.317315 5.953121 6.480309 6.529116 35 H 1.087479 3.550968 5.292667 5.971181 6.026213 36 H 5.851130 5.130754 7.395580 7.837129 7.031666 37 H 5.730874 6.355016 3.952975 3.881793 3.871228 38 H 3.445709 2.177798 8.557858 9.508873 8.701729 39 O 5.268118 5.797659 2.834399 4.075461 3.207505 40 H 6.198525 6.733382 3.062862 4.184067 3.400961 41 O 5.447499 7.057529 2.785575 3.140145 4.043427 42 H 5.101094 6.973021 3.585240 3.870513 4.859010 16 17 18 19 20 16 C 0.000000 17 C 2.400461 0.000000 18 C 1.389006 1.388902 0.000000 19 H 2.142194 3.854097 3.385625 0.000000 20 H 3.852332 2.140479 3.383740 4.274989 0.000000 21 H 1.083615 3.383308 2.145689 2.465890 4.935911 22 H 3.383904 1.083616 2.146503 4.937687 2.463198 23 H 2.148905 2.148547 1.083246 4.280632 4.278562 24 H 8.880553 7.824655 8.830389 8.255885 6.061216 25 H 8.787876 7.652120 8.605667 8.473422 6.207315 26 C 9.014693 8.693585 9.356283 7.913874 7.245226 27 C 9.432203 8.791953 9.566306 8.643199 7.342479 28 H 6.110728 5.656640 5.761349 6.911563 6.182407 29 H 8.092049 7.200854 7.912925 8.012966 6.317648 30 H 4.082848 3.891281 4.320694 3.728253 3.341571 31 H 9.664071 9.535738 10.099985 8.455688 8.191462 32 H 9.305898 8.914718 9.651313 8.110657 7.285904 33 H 9.499113 8.944286 9.628095 8.810174 7.705679 34 H 7.435693 7.477634 7.891648 6.396810 6.482205 35 H 7.146495 7.192182 7.690977 5.806180 5.905240 36 H 7.937383 7.137806 7.598490 8.360539 6.957024 37 H 3.756588 3.745208 3.685687 4.442369 4.422720 38 H 10.459019 9.726109 10.559553 9.656371 8.178421 39 O 5.216162 4.567265 5.419924 4.379706 2.807048 40 H 5.255525 4.653885 5.453655 4.482321 3.078995 41 O 4.505150 5.179299 5.369644 2.725930 4.365889 42 H 5.244083 6.014873 6.177376 3.303220 5.135188 21 22 23 24 25 21 H 0.000000 22 H 4.280248 0.000000 23 H 2.474482 2.475367 0.000000 24 H 9.804485 8.039800 9.720066 0.000000 25 H 9.672309 7.760107 9.372490 1.755570 0.000000 26 C 9.735807 9.197885 10.290716 2.824726 3.435473 27 C 10.211408 9.133426 10.427885 2.169883 2.222128 28 H 6.523703 5.744770 5.928315 7.422816 6.161192 29 H 8.839625 7.334528 8.542608 3.716508 2.166079 30 H 4.859505 4.568402 5.210453 5.120574 4.913449 31 H 10.306779 10.088864 11.023047 3.846546 4.311242 32 H 10.071667 9.417322 10.631813 2.700391 3.825894 33 H 10.216517 9.277901 10.426019 3.060608 2.482451 34 H 8.028386 8.095006 8.766593 4.060584 4.037225 35 H 7.812050 7.884274 8.681643 3.844477 4.512296 36 H 8.520424 7.145943 7.948186 6.089177 4.510029 37 H 4.242555 4.222360 4.128408 7.049855 6.315208 38 H 11.260481 10.018340 11.422933 2.442236 2.673592 39 O 6.161961 5.161721 6.465671 5.488286 6.371105 40 H 6.166791 5.234302 6.464445 6.380658 7.283371 41 O 5.095685 6.131924 6.415403 7.021130 7.783180 42 H 5.757210 6.971973 7.219003 6.948647 7.790636 26 27 28 29 30 26 C 0.000000 27 C 1.532097 0.000000 28 H 7.618095 7.173512 0.000000 29 H 4.227274 3.234638 4.267868 0.000000 30 H 5.109322 5.379090 4.297847 4.293299 0.000000 31 H 1.089312 2.185295 8.122183 4.846671 5.815439 32 H 1.092177 2.157091 8.440444 5.018978 5.561656 33 H 2.160924 1.093248 6.611637 2.724131 5.419405 34 H 2.187763 2.909991 6.003591 3.730011 3.609591 35 H 2.240379 3.437681 7.099645 4.867888 3.653952 36 H 6.453832 5.608918 2.473224 2.449050 4.954075 37 H 7.093316 7.088312 2.477016 4.943664 2.486689 38 H 2.187928 1.089462 8.105883 3.989010 6.425513 39 O 6.245473 6.801532 8.053121 7.071871 4.051516 40 H 7.171061 7.749433 8.725410 7.981409 4.802748 41 O 6.687582 7.647250 8.324334 8.001200 4.174282 42 H 6.276098 7.381004 8.639466 8.046846 4.455754 31 32 33 34 35 31 H 0.000000 32 H 1.759329 0.000000 33 H 2.467477 3.054799 0.000000 34 H 2.436111 3.059392 2.808091 0.000000 35 H 2.743639 2.457847 3.862912 1.768469 0.000000 36 H 6.933213 7.327982 4.913680 5.362132 6.685621 37 H 7.675279 7.740480 6.809709 5.311765 5.896324 38 H 2.606217 2.464045 1.761518 3.923435 4.309708 39 O 7.132059 5.937234 7.451314 5.958303 4.686568 40 H 8.039718 6.819421 8.410356 6.873345 5.565026 41 O 7.274091 6.541341 8.119239 5.829266 4.557801 42 H 6.756706 6.105212 7.861708 5.480216 4.115170 36 37 38 39 40 36 H 0.000000 37 H 4.286201 0.000000 38 H 6.360537 8.135068 0.000000 39 O 8.424717 6.128529 7.526188 0.000000 40 H 9.241690 6.703804 8.452561 0.959938 0.000000 41 O 9.102004 6.047787 8.507398 2.684212 2.801321 42 H 9.275605 6.446230 8.214724 3.244220 3.478555 41 42 41 O 0.000000 42 H 0.959583 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3565262 0.1872404 0.1373063 Leave Link 202 at Wed Feb 28 11:43:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1974.3678287317 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030296269 Hartrees. Nuclear repulsion after empirical dispersion term = 1974.3647991049 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3633 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 404.984 Ang**2 GePol: Cavity volume = 508.229 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154638447 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1974.3493352602 Hartrees. Leave Link 301 at Wed Feb 28 11:43:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43681 LenP2D= 93967. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 11:43:04 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 11:43:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000046 0.000030 -0.000030 Rot= 1.000000 -0.000007 0.000004 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46567959184 Leave Link 401 at Wed Feb 28 11:43:12 2018, MaxMem= 3087007744 cpu: 95.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 7.61D-15 for 2769 1804. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 9.86D-15 for 2425 2392. E= -1478.98282759482 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98282759482 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.74D-03 OVMax= 9.46D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -1478.98285483188 Delta-E= -0.000027237062 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98285483188 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-01 0.109D+01 Coeff: -0.889D-01 0.109D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=2.50D-04 DE=-2.72D-05 OVMax= 2.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.13D+00 E= -1478.98285594806 Delta-E= -0.000001116185 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98285594806 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 6.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-01 0.493D+00 0.571D+00 Coeff: -0.636D-01 0.493D+00 0.571D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.39D-04 DE=-1.12D-06 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 1.00D+00 1.13D+00 8.29D-01 E= -1478.98285629821 Delta-E= -0.000000350151 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98285629821 IErMin= 4 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 3.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.159D-01 0.228D+00 0.766D+00 Coeff: -0.103D-01 0.159D-01 0.228D+00 0.766D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=3.38D-05 DE=-3.50D-07 OVMax= 6.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 1.13D+00 9.00D-01 8.86D-01 E= -1478.98285633482 Delta-E= -0.000000036606 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98285633482 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.420D-01 0.529D-01 0.367D+00 0.621D+00 Coeff: 0.120D-02-0.420D-01 0.529D-01 0.367D+00 0.621D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.31D-05 DE=-3.66D-08 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.14D+00 9.20D-01 9.88D-01 8.71D-01 E= -1478.98285634043 Delta-E= -0.000000005613 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98285634043 IErMin= 6 ErrMin= 4.43D-07 ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.198D-01 0.207D-02 0.821D-01 0.248D+00 0.686D+00 Coeff: 0.147D-02-0.198D-01 0.207D-02 0.821D-01 0.248D+00 0.686D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=2.76D-06 DE=-5.61D-09 OVMax= 5.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.14D+00 9.25D-01 9.92D-01 9.61D-01 CP: 1.04D+00 E= -1478.98285634078 Delta-E= -0.000000000352 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98285634078 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.281D-02-0.489D-02-0.110D-01 0.231D-01 0.259D+00 Coeff-Com: 0.736D+00 Coeff: 0.425D-03-0.281D-02-0.489D-02-0.110D-01 0.231D-01 0.259D+00 Coeff: 0.736D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.25D-06 DE=-3.52D-10 OVMax= 2.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.14D+00 9.26D-01 1.00D+00 9.80D-01 CP: 1.19D+00 1.03D+00 E= -1478.98285634079 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98285634079 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.194D-02-0.255D-02-0.193D-01-0.306D-01 0.833D-02 Coeff-Com: 0.369D+00 0.673D+00 Coeff: -0.320D-04 0.194D-02-0.255D-02-0.193D-01-0.306D-01 0.833D-02 Coeff: 0.369D+00 0.673D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=5.21D-07 DE=-1.36D-12 OVMax= 9.55D-07 Error on total polarization charges = 0.00862 SCF Done: E(RM062X) = -1478.98285634 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473695001308D+03 PE=-7.428972351893D+03 EE= 2.501945158984D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 11:58:04 2018, MaxMem= 3087007744 cpu: 10640.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 11:58:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47710958D+02 Leave Link 801 at Wed Feb 28 11:58:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 11:58:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 11:58:05 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 11:58:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 11:58:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43681 LenP2D= 93967. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 11:58:27 2018, MaxMem= 3087007744 cpu: 263.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 11:58:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:02:46 2018, MaxMem= 3087007744 cpu: 3103.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.36995501D+00-1.12842028D+00 3.60547161D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000796397 0.001516405 -0.000552472 2 6 -0.000306406 0.000233439 -0.000170152 3 6 -0.000242207 0.000178056 -0.000258067 4 6 -0.000228591 0.000099346 -0.000010856 5 6 -0.000102926 0.000013610 -0.000256254 6 6 -0.000097719 -0.000029893 -0.000013069 7 6 -0.000032363 -0.000069391 -0.000119647 8 8 0.000583555 -0.000498093 0.000768721 9 14 0.001060989 -0.000765104 0.000550978 10 1 0.000100024 0.000094268 0.000015634 11 6 -0.000874623 0.000886996 -0.000777754 12 6 0.000038736 -0.000230963 0.000238310 13 6 0.000181925 -0.000132435 0.000068496 14 6 0.000111789 -0.000074166 0.000040466 15 6 0.000105746 -0.000068613 0.000018349 16 6 -0.000009192 0.000032620 -0.000024258 17 6 -0.000018661 0.000039065 -0.000048282 18 6 -0.000069557 0.000085216 -0.000066347 19 1 0.000014005 -0.000010205 0.000006578 20 1 0.000013368 -0.000009795 0.000003360 21 1 -0.000004137 0.000005900 -0.000003417 22 1 -0.000005586 0.000006650 -0.000007018 23 1 -0.000012936 0.000013381 -0.000009742 24 1 0.000042889 -0.000029650 0.000010055 25 1 0.000008021 -0.000026754 0.000024373 26 6 -0.000450270 0.000184649 -0.000083714 27 6 -0.000400714 -0.000474189 0.000514779 28 1 0.000006304 -0.000015164 -0.000010335 29 1 -0.000023430 0.000019331 -0.000025828 30 1 -0.000022939 0.000004883 0.000008914 31 1 -0.000081071 0.000006675 0.000004289 32 1 0.000033136 0.000019611 -0.000007665 33 1 -0.000097715 -0.000051888 0.000049078 34 1 -0.000163890 0.000073570 -0.000085005 35 1 -0.000044243 0.000142066 -0.000104989 36 1 -0.000003192 -0.000003909 -0.000030767 37 1 -0.000004916 -0.000009601 0.000005485 38 1 -0.000008134 -0.000079496 0.000083422 39 8 0.000978692 -0.000609308 0.000166328 40 1 0.000065303 -0.000032815 -0.000010115 41 8 0.000712319 -0.000400630 0.000091502 42 1 0.000045014 -0.000033678 0.000006635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516405 RMS 0.000313606 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:02:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 300 Point Number: 21 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 2.000066 -0.400596 -1.049889 2 6 1.883730 -0.468400 0.741440 3 6 3.041402 -0.558834 1.516014 4 6 0.627958 -0.471716 1.348410 5 6 2.941549 -0.636919 2.896326 6 6 0.542445 -0.541828 2.731431 7 6 1.692672 -0.621228 3.503719 8 8 -0.687881 -0.463262 -1.400433 9 14 -1.981256 0.424881 -1.450134 10 1 1.155159 0.567325 -1.572930 11 6 1.841629 -2.025902 -1.842513 12 6 3.712593 -0.073180 -1.594180 13 6 -2.589804 0.976678 0.251357 14 6 -3.522750 0.232139 0.978785 15 6 -2.047084 2.106472 0.872062 16 6 -3.894173 0.592262 2.268923 17 6 -2.409449 2.475428 2.161725 18 6 -3.335194 1.715484 2.864953 19 1 -3.972640 -0.641035 0.519118 20 1 -1.327510 2.712033 0.330038 21 1 -4.623613 0.000589 2.809351 22 1 -1.973763 3.356505 2.617909 23 1 -3.624296 2.000912 3.869130 24 1 3.630658 0.604345 -2.447114 25 1 4.322328 0.424525 -0.843591 26 6 3.075961 -2.149015 -2.747780 27 6 4.241111 -1.439716 -2.050182 28 1 1.618207 -0.673446 4.582501 29 1 4.021902 -0.569332 1.057432 30 1 -0.256007 -0.428648 0.722594 31 1 3.302321 -3.194688 -2.952547 32 1 2.875439 -1.662727 -3.704947 33 1 4.560440 -2.023127 -1.182511 34 1 1.856131 -2.765872 -1.039621 35 1 0.874690 -2.073846 -2.337833 36 1 3.839732 -0.705128 3.495919 37 1 -0.432760 -0.531141 3.200874 38 1 5.103077 -1.326731 -2.706822 39 8 -1.716992 1.830782 -2.306479 40 1 -2.508704 2.341949 -2.489187 41 8 -3.322215 -0.311330 -2.107465 42 1 -3.107697 -1.081400 -2.638288 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.34126 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. Point Number 22 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:02:47 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.998439 -0.397516 -1.051001 2 6 0 1.882073 -0.467164 0.740517 3 6 0 3.040094 -0.557880 1.514612 4 6 0 0.626724 -0.471194 1.348368 5 6 0 2.941003 -0.636844 2.894943 6 6 0 0.541928 -0.541997 2.731379 7 6 0 1.692512 -0.621604 3.503082 8 8 0 -0.685530 -0.465242 -1.397341 9 14 0 -1.978787 0.423120 -1.448859 10 1 0 1.159549 0.575503 -1.573247 11 6 0 1.836898 -2.021085 -1.846717 12 6 0 3.712756 -0.074365 -1.592914 13 6 0 -2.588811 0.975966 0.251729 14 6 0 -3.522137 0.231738 0.978996 15 6 0 -2.046504 2.106100 0.872163 16 6 0 -3.894223 0.592438 2.268783 17 6 0 -2.409549 2.475640 2.161464 18 6 0 -3.335574 1.715945 2.864587 19 1 0 -3.971723 -0.641697 0.519525 20 1 0 -1.326629 2.711404 0.330249 21 1 0 -4.623888 0.000968 2.809125 22 1 0 -1.974127 3.356941 2.617464 23 1 0 -3.625148 2.001784 3.868510 24 1 0 3.633427 0.602566 -2.446597 25 1 0 4.322705 0.422770 -0.842135 26 6 0 3.073573 -2.148043 -2.748191 27 6 0 4.238914 -1.442251 -2.047388 28 1 0 1.618637 -0.674426 4.581877 29 1 0 4.020418 -0.568088 1.055732 30 1 0 -0.257546 -0.428344 0.723120 31 1 0 3.297255 -3.194438 -2.952226 32 1 0 2.877431 -1.661192 -3.705988 33 1 0 4.554259 -2.026651 -1.178899 34 1 0 1.845725 -2.761883 -1.044458 35 1 0 0.871223 -2.064774 -2.344851 36 1 0 3.839563 -0.705372 3.493939 37 1 0 -0.433079 -0.531767 3.201254 38 1 0 5.102975 -1.331668 -2.701705 39 8 0 -1.713033 1.828340 -2.305811 40 1 0 -2.504300 2.339745 -2.489809 41 8 0 -3.319299 -0.312990 -2.107101 42 1 0 -3.104807 -1.083296 -2.637605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796644 0.000000 3 C 2.773650 1.395874 0.000000 4 C 2.764779 1.394777 2.420642 0.000000 5 C 4.064010 2.406590 1.386134 2.788409 0.000000 6 C 4.055700 2.401067 2.778778 1.387416 2.406514 7 C 4.569845 2.773364 2.402926 2.408593 1.388811 8 O 2.707069 3.341111 4.729516 3.043183 5.621823 9 Si 4.080449 4.526833 5.910473 3.925935 6.648043 10 H 1.386810 2.638693 3.788915 3.148859 4.960654 11 C 1.815279 3.018359 3.858391 3.751700 5.061473 12 C 1.826740 2.991754 3.216050 4.281613 4.588338 13 C 4.962501 4.723383 5.969266 3.692770 6.337711 14 C 5.915539 5.454432 6.631234 4.224168 6.796872 15 C 5.131102 4.698163 5.777803 3.743710 6.040746 16 C 6.835527 6.068274 7.069424 4.734705 6.973057 17 C 6.164845 5.394183 6.270508 4.308585 6.233294 18 C 6.946239 6.041645 6.902308 4.773080 6.703130 19 H 6.178108 5.860566 7.082571 4.675657 7.309475 20 H 4.757028 4.535128 5.582043 3.870540 6.000092 21 H 7.675583 6.842940 7.792606 5.470436 7.592217 22 H 6.582922 5.746041 6.456355 4.798921 6.339228 23 H 7.847481 6.797759 7.517857 5.526767 7.143146 24 H 2.370873 3.790681 4.170115 4.959333 5.526992 25 H 2.473602 3.041949 2.856750 4.388365 4.122818 26 C 2.664715 4.051679 4.549860 5.057735 5.843479 27 C 2.665331 3.778612 3.860975 5.051934 5.172997 28 H 5.652455 3.855957 3.382638 3.388329 2.143785 29 H 2.925034 2.163808 1.082456 3.407666 2.133673 30 H 2.870178 2.140042 3.393769 1.083837 3.871822 31 H 3.622755 4.803865 5.193285 5.748296 6.391994 32 H 3.068951 4.710398 5.338391 5.659354 6.680241 33 H 3.033588 3.640980 3.421254 4.922607 4.596775 34 H 2.369303 2.907437 3.582316 3.529708 4.608070 35 H 2.392575 3.618518 4.676557 4.029782 5.811920 36 H 4.913349 3.386715 2.139776 3.870485 1.082082 37 H 4.900202 3.379250 3.861137 2.135424 3.389587 38 H 3.638078 4.792752 4.757263 6.097568 6.039815 39 O 4.505996 5.241588 6.548427 4.910737 7.401691 40 H 5.462363 6.128132 7.427780 5.695286 8.216261 41 O 5.422253 5.931861 7.322476 5.247513 8.019770 42 H 5.388016 6.054775 7.434835 5.494267 8.207328 6 7 8 9 10 6 C 0.000000 7 C 1.387697 0.000000 8 O 4.308002 5.449190 0.000000 9 Si 4.975927 6.252328 1.569826 0.000000 10 H 4.489997 5.242731 2.125655 3.144495 0.000000 11 C 4.982330 5.531703 2.997537 4.548833 2.697380 12 C 5.382596 5.509086 4.419949 5.715060 2.634688 13 C 4.272518 5.608320 2.901550 1.889383 4.188211 14 C 4.492899 5.855917 3.765514 2.883233 5.343248 15 C 4.143560 5.323753 3.689810 2.867778 4.312949 16 C 4.602214 5.848846 4.985465 4.185501 6.348392 17 C 4.259361 5.312227 4.928095 4.175264 5.504276 18 C 4.488994 5.581528 5.472142 4.702986 6.418808 19 H 5.027454 6.401998 3.808488 2.996692 5.673731 20 H 4.454386 5.503728 3.672418 2.970991 3.790311 21 H 5.194855 6.384832 5.781209 5.030427 7.278971 22 H 4.641684 5.482461 5.691065 5.014211 5.926076 23 H 5.012825 5.940809 6.515885 5.785940 7.385142 24 H 6.138309 6.376866 4.571054 5.703037 2.623651 25 H 5.291035 5.185512 5.116564 6.330633 3.250139 26 C 6.246142 6.581470 4.334451 5.815968 3.530110 27 C 6.108583 6.161603 5.062337 6.519023 3.711958 28 H 2.145036 1.082611 6.411239 7.107450 6.297510 29 H 3.861136 3.378096 5.307927 6.576164 4.050173 30 H 2.164528 3.401215 2.163535 2.899165 2.879091 31 H 6.850594 7.132018 5.072352 6.571412 4.547948 32 H 6.938795 7.379395 4.410764 5.746463 3.535888 33 H 5.795970 5.664335 5.471846 6.982474 4.295436 34 H 4.569981 5.028358 3.436035 4.993463 3.447985 35 H 5.309934 6.079110 2.424821 3.887798 2.765785 36 H 3.388596 2.148704 6.667739 7.717380 5.873626 37 H 1.082371 2.148792 4.605999 4.992451 5.153481 38 H 7.137586 7.115816 5.996570 7.402720 4.523420 39 O 6.006383 7.165416 2.672376 1.667224 3.218381 40 H 6.696622 7.892879 3.517010 2.243477 4.168503 41 O 6.194547 7.529120 2.731974 1.664966 4.597228 42 H 6.512886 7.806117 2.788037 2.224933 4.697787 11 12 13 14 15 11 C 0.000000 12 C 2.715323 0.000000 13 C 5.742185 6.649485 0.000000 14 C 6.463677 7.684536 1.397816 0.000000 15 C 6.285441 6.633257 1.398655 2.387915 0.000000 16 C 7.524200 8.557070 2.433044 1.390001 2.766909 17 C 7.370099 7.621056 2.434799 2.769690 1.389482 18 C 7.931976 8.529565 2.816425 2.406892 2.404927 19 H 6.421985 7.989711 2.144993 1.084495 3.373605 20 H 6.094550 6.070788 2.147327 3.374888 1.085487 21 H 8.216284 9.427792 3.410636 2.148600 3.850495 22 H 7.960903 7.863954 3.412269 3.853285 2.148468 23 H 8.870245 9.379893 3.899667 3.390128 3.388377 24 H 3.235880 1.092385 6.792395 7.941933 6.748066 25 H 3.627789 1.087589 7.019374 8.055715 6.807293 26 C 1.535623 2.458324 7.128923 7.940948 7.577590 27 C 2.478911 1.534439 7.599444 8.496774 7.785953 28 H 6.571754 6.547782 6.259121 6.342668 5.909869 29 H 3.911928 2.711779 6.834650 7.585233 6.632686 30 H 3.677985 4.610055 2.762082 3.340470 3.105800 31 H 2.175213 3.428590 7.893248 8.584713 8.442595 32 H 2.160815 2.771438 7.245545 8.153939 7.706950 33 H 2.798225 2.165861 7.879458 8.659388 8.053356 34 H 1.092007 3.318036 5.942788 6.470709 6.520747 35 H 1.087462 3.549852 5.287737 5.968546 6.021503 36 H 5.853578 5.127409 7.393431 7.835671 7.030211 37 H 5.731743 6.354621 3.952232 3.881192 3.871194 38 H 3.445804 2.177829 8.556373 9.507069 8.700910 39 O 5.256505 5.793763 2.834525 4.075776 3.207471 40 H 6.186792 6.729348 3.063178 4.184768 3.401032 41 O 5.437992 7.054866 2.785516 3.140361 4.043268 42 H 5.091699 6.970544 3.585396 3.870824 4.859087 16 17 18 19 20 16 C 0.000000 17 C 2.400463 0.000000 18 C 1.389006 1.388898 0.000000 19 H 2.142195 3.854107 3.385628 0.000000 20 H 3.852332 2.140479 3.383735 4.275001 0.000000 21 H 1.083614 3.383306 2.145688 2.465888 4.935910 22 H 3.383906 1.083614 2.146503 4.937696 2.463193 23 H 2.148903 2.148540 1.083245 4.280632 4.278556 24 H 8.882591 7.826889 8.832624 8.257384 6.063022 25 H 8.787747 7.652393 8.605888 8.472588 6.207037 26 C 9.012793 8.691823 9.354722 7.910957 7.242430 27 C 9.429593 8.790130 9.564234 8.639705 7.340388 28 H 6.111217 5.657525 5.762565 6.910564 6.181809 29 H 8.090727 7.199403 7.911977 8.010447 6.314452 30 H 4.081237 3.890126 4.319504 3.725867 3.339956 31 H 9.660058 9.532430 10.096613 8.450301 8.187425 32 H 9.307633 8.915859 9.652923 8.112043 7.285941 33 H 9.493312 8.939982 9.623214 8.803131 7.701398 34 H 7.428058 7.471074 7.885267 6.386231 6.473834 35 H 7.145339 7.189277 7.689552 5.803786 5.899034 36 H 7.937050 7.137628 7.598779 8.358671 6.955058 37 H 3.756708 3.745943 3.686465 4.441369 4.422585 38 H 10.457414 9.725432 10.558440 9.654146 8.177958 39 O 5.216507 4.567349 5.420173 4.380101 2.806764 40 H 5.256344 4.654222 5.454328 4.483125 3.078598 41 O 4.505407 5.179262 5.369779 2.726329 4.365590 42 H 5.244417 6.015021 6.177631 3.303638 5.135156 21 22 23 24 25 21 H 0.000000 22 H 4.280247 0.000000 23 H 2.474478 2.475366 0.000000 24 H 9.806518 8.042136 9.722412 0.000000 25 H 9.672184 7.760687 9.372930 1.755486 0.000000 26 C 9.734111 9.196432 10.289541 2.823162 3.435470 27 C 10.208716 9.132085 10.426059 2.169623 2.222153 28 H 6.524410 5.746197 5.930284 7.422232 6.159198 29 H 8.838679 7.333446 8.542286 3.713018 2.162192 30 H 4.858053 4.567666 5.209583 5.123431 4.914581 31 H 10.302830 10.086103 11.020110 3.845246 4.311407 32 H 10.073692 9.418350 10.633624 2.698554 3.825359 33 H 10.210483 9.274441 10.421484 3.060682 2.483282 34 H 8.021181 8.089558 8.761292 4.059728 4.039601 35 H 7.811979 7.881344 8.681020 3.841202 4.512068 36 H 8.520440 7.146299 7.949271 6.086310 4.506403 37 H 4.242694 4.223468 4.129578 7.051341 6.314873 38 H 11.258643 10.018083 11.421899 2.442522 2.672990 39 O 6.162380 5.161727 6.465950 5.486982 6.367739 40 H 6.167757 5.234501 6.465194 6.378977 7.279945 41 O 5.096057 6.131834 6.415579 7.020962 7.780855 42 H 5.757613 6.972079 7.219281 6.948554 7.788445 26 27 28 29 30 26 C 0.000000 27 C 1.532085 0.000000 28 H 7.616973 7.169558 0.000000 29 H 4.226417 3.231294 4.267735 0.000000 30 H 5.109179 5.377906 4.297746 4.293150 0.000000 31 H 1.089316 2.185318 8.119786 4.846072 5.813437 32 H 1.092187 2.156971 8.440792 5.017497 5.564619 33 H 2.160982 1.093270 6.605522 2.721391 5.415323 34 H 2.187948 2.911125 6.005389 3.735348 3.604647 35 H 2.240527 3.437639 7.104312 4.870469 3.655744 36 H 6.452303 5.604354 2.473273 2.448756 4.953835 37 H 7.092591 7.085531 2.477097 4.943503 2.486495 38 H 2.187945 1.089477 8.100812 3.984133 6.424998 39 O 6.238502 6.796266 8.050099 7.065076 4.047899 40 H 7.163774 7.744041 8.723105 7.974854 4.799284 41 O 6.681858 7.642342 8.322035 7.996252 4.171066 42 H 6.270430 7.376140 8.637072 8.042078 4.453126 31 32 33 34 35 31 H 0.000000 32 H 1.759334 0.000000 33 H 2.467484 3.054749 0.000000 34 H 2.435902 3.059359 2.809768 0.000000 35 H 2.744208 2.457731 3.863373 1.768230 0.000000 36 H 6.931276 7.326544 4.908358 5.366719 6.689580 37 H 7.672713 7.742420 6.803966 5.309655 5.900050 38 H 2.606397 2.463782 1.761542 3.924495 4.309585 39 O 7.123843 5.933775 7.443778 5.943561 4.672926 40 H 8.031130 6.815395 8.402805 6.858451 5.551122 41 O 7.266069 6.540149 8.111172 5.814100 4.548159 42 H 6.748504 6.104308 7.853600 5.464754 4.105827 36 37 38 39 40 36 H 0.000000 37 H 4.286173 0.000000 38 H 6.354090 8.132199 0.000000 39 O 8.419508 6.126675 7.523321 0.000000 40 H 9.237021 6.702516 8.449545 0.959944 0.000000 41 O 9.098072 6.046218 8.504468 2.684189 2.801373 42 H 9.271620 6.444733 8.211790 3.244186 3.478456 41 42 41 O 0.000000 42 H 0.959590 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3567540 0.1873996 0.1374183 Leave Link 202 at Wed Feb 28 12:02:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1974.8564687009 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030307260 Hartrees. Nuclear repulsion after empirical dispersion term = 1974.8534379749 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3637 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 224 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 404.832 Ang**2 GePol: Cavity volume = 508.089 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154611460 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1974.8379768289 Hartrees. Leave Link 301 at Wed Feb 28 12:02:48 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43692 LenP2D= 94000. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:02:50 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:02:51 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000051 0.000024 -0.000028 Rot= 1.000000 -0.000007 0.000004 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46567455585 Leave Link 401 at Wed Feb 28 12:02:59 2018, MaxMem= 3087007744 cpu: 96.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 7.75D-15 for 1915 97. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-14 for 3566 1915. E= -1478.98293060926 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98293060926 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.59D-03 OVMax= 9.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 E= -1478.98295677265 Delta-E= -0.000026163394 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98295677265 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-01 0.109D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.28D-04 DE=-2.62D-05 OVMax= 2.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.13D+00 E= -1478.98295782104 Delta-E= -0.000001048387 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98295782104 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-01 0.500D+00 0.564D+00 Coeff: -0.643D-01 0.500D+00 0.564D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.37D-04 DE=-1.05D-06 OVMax= 1.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.73D-07 CP: 1.00D+00 1.13D+00 8.19D-01 E= -1478.98295817001 Delta-E= -0.000000348968 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98295817001 IErMin= 4 ErrMin= 5.92D-06 ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.987D-02 0.140D-01 0.218D+00 0.777D+00 Coeff: -0.987D-02 0.140D-01 0.218D+00 0.777D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=3.26D-05 DE=-3.49D-07 OVMax= 5.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 1.13D+00 8.92D-01 8.85D-01 E= -1478.98295820263 Delta-E= -0.000000032620 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98295820263 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.427D-01 0.527D-01 0.382D+00 0.606D+00 Coeff: 0.126D-02-0.427D-01 0.527D-01 0.382D+00 0.606D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.35D-05 DE=-3.26D-08 OVMax= 1.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.64D-08 CP: 1.00D+00 1.13D+00 9.11D-01 9.91D-01 8.66D-01 E= -1478.98295820819 Delta-E= -0.000000005566 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98295820819 IErMin= 6 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.192D-01 0.224D-02 0.820D-01 0.234D+00 0.700D+00 Coeff: 0.143D-02-0.192D-01 0.224D-02 0.820D-01 0.234D+00 0.700D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=2.55D-06 DE=-5.57D-09 OVMax= 5.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.14D+00 9.16D-01 9.96D-01 9.52D-01 CP: 1.03D+00 E= -1478.98295820848 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98295820848 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 3.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.275D-02-0.473D-02-0.115D-01 0.228D-01 0.271D+00 Coeff-Com: 0.725D+00 Coeff: 0.418D-03-0.275D-02-0.473D-02-0.115D-01 0.228D-01 0.271D+00 Coeff: 0.725D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.15D-06 DE=-2.83D-10 OVMax= 2.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.14D+00 9.16D-01 1.01D+00 9.72D-01 CP: 1.17D+00 1.01D+00 E= -1478.98295820853 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98295820853 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 4.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-04 0.201D-02-0.253D-02-0.200D-01-0.295D-01 0.707D-02 Coeff-Com: 0.361D+00 0.682D+00 Coeff: -0.390D-04 0.201D-02-0.253D-02-0.200D-01-0.295D-01 0.707D-02 Coeff: 0.361D+00 0.682D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=5.06D-07 DE=-5.73D-11 OVMax= 9.53D-07 Error on total polarization charges = 0.00863 SCF Done: E(RM062X) = -1478.98295821 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473694485743D+03 PE=-7.429949166938D+03 EE= 2.502433746158D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 12:17:54 2018, MaxMem= 3087007744 cpu: 10671.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:17:54 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48051532D+02 Leave Link 801 at Wed Feb 28 12:17:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:17:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:17:54 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:17:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:17:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43692 LenP2D= 94000. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 12:18:17 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:18:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:22:37 2018, MaxMem= 3087007744 cpu: 3112.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.35717064D+00-1.12199398D+00 3.55350851D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000783139 0.001396921 -0.000511798 2 6 -0.000313378 0.000229967 -0.000172674 3 6 -0.000243610 0.000175886 -0.000262470 4 6 -0.000230283 0.000094228 -0.000004098 5 6 -0.000099737 0.000013966 -0.000259083 6 6 -0.000093757 -0.000033257 -0.000007006 7 6 -0.000026368 -0.000070480 -0.000117749 8 8 0.000575765 -0.000475263 0.000762261 9 14 0.001084664 -0.000767296 0.000554735 10 1 0.000062345 0.000178229 -0.000028470 11 6 -0.000889637 0.000871605 -0.000775729 12 6 0.000011493 -0.000206408 0.000228235 13 6 0.000186402 -0.000131018 0.000069078 14 6 0.000115797 -0.000074553 0.000038385 15 6 0.000109847 -0.000069189 0.000020140 16 6 -0.000008925 0.000032531 -0.000028391 17 6 -0.000018362 0.000039553 -0.000048841 18 6 -0.000071804 0.000086090 -0.000069378 19 1 0.000014421 -0.000010087 0.000005980 20 1 0.000013767 -0.000009655 0.000003522 21 1 -0.000004267 0.000005791 -0.000003864 22 1 -0.000005656 0.000006682 -0.000006771 23 1 -0.000013350 0.000013339 -0.000010132 24 1 0.000040309 -0.000031373 0.000010954 25 1 0.000002240 -0.000024685 0.000020947 26 6 -0.000447006 0.000177334 -0.000079741 27 6 -0.000412399 -0.000470328 0.000525734 28 1 0.000007225 -0.000014881 -0.000010075 29 1 -0.000023370 0.000018912 -0.000025016 30 1 -0.000023062 0.000004287 0.000008388 31 1 -0.000078355 0.000011694 0.000004865 32 1 0.000034211 0.000014251 -0.000001071 33 1 -0.000099261 -0.000043643 0.000044782 34 1 -0.000161052 0.000090321 -0.000103881 35 1 -0.000018707 0.000138934 -0.000091242 36 1 -0.000002820 -0.000003331 -0.000030944 37 1 -0.000004164 -0.000009725 0.000005868 38 1 -0.000013422 -0.000077208 0.000086989 39 8 0.000982735 -0.000599724 0.000164471 40 1 0.000069802 -0.000033366 -0.000008272 41 8 0.000729143 -0.000419911 0.000089252 42 1 0.000045725 -0.000025142 0.000012109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396921 RMS 0.000309228 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:22:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 300 Point Number: 22 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.998439 -0.397516 -1.051001 2 6 1.882073 -0.467164 0.740517 3 6 3.040094 -0.557880 1.514612 4 6 0.626724 -0.471194 1.348368 5 6 2.941003 -0.636844 2.894943 6 6 0.541928 -0.541997 2.731379 7 6 1.692512 -0.621604 3.503082 8 8 -0.685530 -0.465242 -1.397341 9 14 -1.978787 0.423120 -1.448859 10 1 1.159549 0.575503 -1.573247 11 6 1.836898 -2.021085 -1.846717 12 6 3.712756 -0.074365 -1.592914 13 6 -2.588811 0.975966 0.251729 14 6 -3.522137 0.231738 0.978996 15 6 -2.046504 2.106100 0.872163 16 6 -3.894223 0.592438 2.268783 17 6 -2.409549 2.475640 2.161464 18 6 -3.335574 1.715945 2.864587 19 1 -3.971723 -0.641697 0.519525 20 1 -1.326629 2.711404 0.330249 21 1 -4.623888 0.000968 2.809125 22 1 -1.974127 3.356941 2.617464 23 1 -3.625148 2.001784 3.868510 24 1 3.633427 0.602566 -2.446597 25 1 4.322705 0.422770 -0.842135 26 6 3.073573 -2.148043 -2.748191 27 6 4.238914 -1.442251 -2.047388 28 1 1.618637 -0.674426 4.581877 29 1 4.020418 -0.568088 1.055732 30 1 -0.257546 -0.428344 0.723120 31 1 3.297255 -3.194438 -2.952226 32 1 2.877431 -1.661192 -3.705988 33 1 4.554259 -2.026651 -1.178899 34 1 1.845725 -2.761883 -1.044458 35 1 0.871223 -2.064774 -2.344851 36 1 3.839563 -0.705372 3.493939 37 1 -0.433079 -0.531767 3.201254 38 1 5.102975 -1.331668 -2.701705 39 8 -1.713033 1.828340 -2.305811 40 1 -2.504300 2.339745 -2.489809 41 8 -3.319299 -0.312990 -2.107101 42 1 -3.104807 -1.083296 -2.637605 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.45277 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. Point Number 23 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:22:37 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.996727 -0.394546 -1.052108 2 6 0 1.880359 -0.465945 0.739591 3 6 0 3.038770 -0.556939 1.513178 4 6 0 0.625463 -0.470702 1.348359 5 6 0 2.940474 -0.636765 2.893534 6 6 0 0.541428 -0.542181 2.731364 7 6 0 1.692384 -0.621979 3.502452 8 8 0 -0.683152 -0.467162 -1.394259 9 14 0 -1.976272 0.421361 -1.447582 10 1 0 1.165130 0.585130 -1.574019 11 6 0 1.832211 -2.016308 -1.850925 12 6 0 3.712757 -0.075510 -1.591665 13 6 0 -2.587799 0.975266 0.252097 14 6 0 -3.521506 0.231340 0.979191 15 6 0 -2.045904 2.105731 0.872272 16 6 0 -3.894271 0.592614 2.268622 17 6 0 -2.409647 2.475854 2.161206 18 6 0 -3.335964 1.716408 2.864207 19 1 0 -3.970783 -0.642350 0.519901 20 1 0 -1.325724 2.710780 0.330477 21 1 0 -4.624167 0.001344 2.808870 22 1 0 -1.974493 3.357375 2.617032 23 1 0 -3.626026 2.002656 3.867872 24 1 0 3.635815 0.600717 -2.446140 25 1 0 4.322898 0.421230 -0.840814 26 6 0 3.071216 -2.147087 -2.748561 27 6 0 4.236663 -1.444687 -2.044581 28 1 0 1.619127 -0.675382 4.581263 29 1 0 4.018917 -0.566861 1.054001 30 1 0 -0.259108 -0.428079 0.723671 31 1 0 3.292324 -3.194166 -2.951810 32 1 0 2.879427 -1.659787 -3.706988 33 1 0 4.548132 -2.029956 -1.175293 34 1 0 1.835655 -2.757671 -1.049233 35 1 0 0.867897 -2.056124 -2.351706 36 1 0 3.839423 -0.705584 3.491916 37 1 0 -0.433371 -0.532401 3.201687 38 1 0 5.102744 -1.336450 -2.696607 39 8 0 -1.709061 1.825933 -2.305145 40 1 0 -2.499845 2.337660 -2.490281 41 8 0 -3.316336 -0.314686 -2.106726 42 1 0 -3.101772 -1.085097 -2.637017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.796893 0.000000 3 C 2.773611 1.395935 0.000000 4 C 2.765575 1.394770 2.420465 0.000000 5 C 4.064162 2.406760 1.386151 2.788264 0.000000 6 C 4.056396 2.401188 2.778653 1.387398 2.406380 7 C 4.570379 2.773640 2.402956 2.408593 1.388787 8 O 2.702608 3.335401 4.723765 3.038822 5.616457 9 Si 4.075147 4.521575 5.905406 3.922001 6.643742 10 H 1.386978 2.639905 3.787563 3.153778 4.960232 11 C 1.815292 3.019390 3.860406 3.752407 5.063721 12 C 1.826928 2.990799 3.213423 4.281507 4.585677 13 C 4.959355 4.720082 5.966260 3.690213 6.335427 14 C 5.913442 5.451950 6.629009 4.222145 6.795256 15 C 5.128107 4.695387 5.775334 3.741773 6.039102 16 C 6.834148 6.066698 7.068184 4.733447 6.972490 17 C 6.162849 5.392525 6.269213 4.307529 6.232857 18 C 6.944871 6.040420 6.901494 4.772227 6.703131 19 H 6.176066 5.857922 7.080095 4.673467 7.307506 20 H 4.753238 4.531879 5.579031 3.868468 5.997980 21 H 7.674641 6.841720 7.791733 5.469418 7.591979 22 H 6.581039 5.744775 6.455475 4.798278 6.339283 23 H 7.846535 6.797088 7.517687 5.526355 7.143864 24 H 2.370756 3.790551 4.168072 4.960683 5.525122 25 H 2.474107 3.041505 2.854308 4.388512 4.120169 26 C 2.665311 4.051122 4.548851 5.057344 5.842209 27 C 2.665542 3.776469 3.857550 5.049896 5.168928 28 H 5.652991 3.856235 3.382685 3.388352 2.143800 29 H 2.924832 2.163901 1.082418 3.407553 2.133496 30 H 2.871116 2.139861 3.393513 1.083752 3.871586 31 H 3.622888 4.802424 5.191857 5.746378 6.390003 32 H 3.070568 4.711206 5.337771 5.661344 6.679610 33 H 3.033053 3.637296 3.416991 4.918071 4.591394 34 H 2.368610 2.907559 3.585618 3.527498 4.611321 35 H 2.392500 3.620755 4.679485 4.032719 5.815728 36 H 4.913291 3.386835 2.139753 3.870341 1.082085 37 H 4.900934 3.379302 3.861014 2.135360 3.389496 38 H 3.638530 4.790511 4.752885 6.095679 6.034454 39 O 4.498165 5.235174 6.542138 4.906386 7.396574 40 H 5.454581 6.121965 7.421769 5.691187 8.211561 41 O 5.417309 5.927060 7.317771 5.244019 8.015860 42 H 5.383631 6.050327 7.430298 5.491173 8.203458 6 7 8 9 10 6 C 0.000000 7 C 1.387676 0.000000 8 O 4.304183 5.444714 0.000000 9 Si 4.973009 6.249034 1.569865 0.000000 10 H 4.494013 5.244584 2.134426 3.148208 0.000000 11 C 4.983627 5.533746 2.989222 4.539764 2.699843 12 C 5.381793 5.507319 4.417734 5.712503 2.631950 13 C 4.271004 5.606779 2.901511 1.889360 4.191823 14 C 4.491757 5.854882 3.765292 2.883242 5.348702 15 C 4.142698 5.322880 3.689720 2.867694 4.313618 16 C 4.601882 5.848785 4.985089 4.185477 6.353226 17 C 4.259397 5.312455 4.927825 4.175177 5.505068 18 C 4.489214 5.582087 5.471738 4.702917 6.421642 19 H 5.025998 6.400585 3.808309 2.996756 5.680564 20 H 4.453344 5.502517 3.672455 2.970882 3.788119 21 H 5.194690 6.385014 5.780778 5.030421 7.284674 22 H 4.642141 5.483176 5.690790 5.014106 5.925156 23 H 5.013534 5.942030 6.515407 5.785864 7.387742 24 H 6.139054 6.376335 4.571684 5.703053 2.620138 25 H 5.290380 5.183806 5.114301 6.328326 3.245913 26 C 6.245409 6.580448 4.330307 5.810904 3.532382 27 C 6.105647 6.157904 5.057969 6.514531 3.711590 28 H 2.145065 1.082613 6.407082 7.104696 6.299404 29 H 3.860969 3.377974 5.302204 6.570905 4.046933 30 H 2.164418 3.401109 2.160317 2.895607 2.886941 31 H 6.848279 7.129758 5.066254 6.564514 4.550422 32 H 6.940292 7.379847 4.411693 5.745773 3.539495 33 H 5.790433 5.658533 5.464119 6.975023 4.294456 34 H 4.569062 5.029865 3.421968 4.979530 3.449539 35 H 5.313775 6.083397 2.418111 3.878746 2.769363 36 H 3.388497 2.148692 6.662224 7.713038 5.872093 37 H 1.082374 2.148795 4.603191 4.990582 5.158629 38 H 7.134376 7.111213 5.994027 7.400164 4.522994 39 O 6.003256 7.161723 2.672168 1.667225 3.214826 40 H 6.693908 7.889683 3.516911 2.243558 4.164486 41 O 6.192028 7.526260 2.732127 1.664935 4.601846 42 H 6.510543 7.803299 2.788550 2.225066 4.703836 11 12 13 14 15 11 C 0.000000 12 C 2.714842 0.000000 13 C 5.736611 6.648353 0.000000 14 C 6.459394 7.683621 1.397821 0.000000 15 C 6.280667 6.632569 1.398649 2.387923 0.000000 16 C 7.521286 8.556581 2.433037 1.390002 2.766908 17 C 7.366823 7.620849 2.434790 2.769699 1.389479 18 C 7.929418 8.529375 2.816409 2.406894 2.404918 19 H 6.417423 7.988543 2.145005 1.084496 3.373615 20 H 6.089042 6.069954 2.147320 3.374895 1.085488 21 H 8.213977 9.427350 3.410632 2.148600 3.850493 22 H 7.958021 7.864009 3.412258 3.853293 2.148464 23 H 8.868430 9.379928 3.899651 3.390127 3.388367 24 H 3.233587 1.092396 6.793684 7.943336 6.749730 25 H 3.628420 1.087566 7.018485 8.055008 6.806897 26 C 1.535574 2.457929 7.125832 7.938327 7.575078 27 C 2.479041 1.534359 7.596327 8.493613 7.783582 28 H 6.573928 6.545852 6.258158 6.342174 5.909624 29 H 3.914227 2.708267 6.831537 7.582922 6.630070 30 H 3.677585 4.610944 2.759449 3.338168 3.104016 31 H 2.175139 3.428232 7.888284 8.579927 8.438554 32 H 2.160726 2.771095 7.246269 8.155280 7.707635 33 H 2.798730 2.165889 7.873392 8.652995 8.048461 34 H 1.091944 3.318393 5.932556 6.461259 6.512400 35 H 1.087322 3.548764 5.283082 5.966090 6.017085 36 H 5.856009 5.124045 7.391270 7.834213 7.028734 37 H 5.732690 6.354161 3.951544 3.880640 3.871199 38 H 3.445833 2.177827 8.554725 9.505111 8.699923 39 O 5.244972 5.789702 2.834660 4.076095 3.207448 40 H 6.175154 6.725127 3.063411 4.185405 3.400972 41 O 5.428489 7.051996 2.785460 3.140561 4.043123 42 H 5.082252 6.967771 3.585560 3.871194 4.859150 16 17 18 19 20 16 C 0.000000 17 C 2.400466 0.000000 18 C 1.389007 1.388895 0.000000 19 H 2.142200 3.854118 3.385633 0.000000 20 H 3.852333 2.140479 3.383730 4.275009 0.000000 21 H 1.083613 3.383307 2.145687 2.465894 4.935909 22 H 3.383909 1.083612 2.146502 4.937705 2.463193 23 H 2.148900 2.148535 1.083244 4.280634 4.278550 24 H 8.884326 7.828882 8.834605 8.258508 6.064556 25 H 8.787481 7.652501 8.605976 8.471593 6.206520 26 C 9.010888 8.690067 9.353166 7.908023 7.239643 27 C 9.426898 8.788216 9.562081 8.636115 7.338185 28 H 6.111765 5.658444 5.763841 6.909620 6.181215 29 H 8.089390 7.197948 7.911033 8.007888 6.311229 30 H 4.079595 3.888978 4.318305 3.723435 3.338369 31 H 9.656074 9.529142 10.093265 8.444955 8.183408 32 H 9.309362 8.917037 9.654552 8.113393 7.286033 33 H 9.487496 8.935616 9.618304 8.796081 7.697019 34 H 7.420554 7.464536 7.878962 6.375852 6.465437 35 H 7.144333 7.186620 7.688316 5.801526 5.893170 36 H 7.936737 7.137452 7.599095 8.356806 6.953056 37 H 3.756873 3.746714 3.687286 4.440423 4.422484 38 H 10.455671 9.724610 10.557196 9.651766 8.177317 39 O 5.216854 4.567440 5.420425 4.380490 2.806493 40 H 5.257068 4.654413 5.454868 4.483895 3.078059 41 O 4.505649 5.179232 5.369907 2.726689 4.365310 42 H 5.244813 6.015177 6.177923 3.304139 5.135080 21 22 23 24 25 21 H 0.000000 22 H 4.280247 0.000000 23 H 2.474474 2.475364 0.000000 24 H 9.808245 8.044279 9.724531 0.000000 25 H 9.671942 7.761107 9.373261 1.755383 0.000000 26 C 9.732405 9.194991 10.288372 2.821464 3.435471 27 C 10.205944 9.130657 10.424162 2.169319 2.222192 28 H 6.525186 5.747646 5.932321 7.421580 6.157260 29 H 8.837721 7.332370 8.541981 3.709581 2.158483 30 H 4.856562 4.566948 5.208705 5.126066 4.915660 31 H 10.298910 10.083355 11.017195 3.843804 4.311551 32 H 10.075698 9.419431 10.635455 2.696617 3.824813 33 H 10.204450 9.270906 10.416925 3.060688 2.484133 34 H 8.014139 8.084090 8.756060 4.058410 4.041686 35 H 7.812009 7.878674 8.680564 3.837851 4.511886 36 H 8.520485 7.146655 7.950399 6.083451 4.502888 37 H 4.242872 4.224599 4.130782 7.052672 6.314532 38 H 11.256676 10.017686 11.420745 2.442791 2.672371 39 O 6.162801 5.161743 6.466229 5.485320 6.364117 40 H 6.168639 5.234544 6.465803 6.376931 7.276213 41 O 5.096409 6.131758 6.415746 7.020368 7.778303 42 H 5.758100 6.972183 7.219601 6.947912 7.785954 26 27 28 29 30 26 C 0.000000 27 C 1.532064 0.000000 28 H 7.615825 7.165552 0.000000 29 H 4.225486 3.227879 4.267592 0.000000 30 H 5.109055 5.376679 4.297666 4.293003 0.000000 31 H 1.089300 2.185296 8.117330 4.845327 5.811461 32 H 1.092166 2.156840 8.441120 5.015969 5.567607 33 H 2.161058 1.093258 6.599385 2.718541 5.411250 34 H 2.187953 2.911955 6.007104 3.740304 3.599753 35 H 2.240621 3.437553 7.108928 4.872953 3.657680 36 H 6.450707 5.599720 2.473319 2.448447 4.953599 37 H 7.091883 7.082712 2.477180 4.943340 2.486325 38 H 2.187907 1.089471 8.095677 3.979197 6.424398 39 O 6.231577 6.790912 8.047112 7.058261 4.044337 40 H 7.156563 7.738562 8.720727 7.968214 4.795801 41 O 6.676112 7.637314 8.319741 7.991228 4.167811 42 H 6.264666 7.371086 8.634715 8.037188 4.450464 31 32 33 34 35 31 H 0.000000 32 H 1.759289 0.000000 33 H 2.467479 3.054682 0.000000 34 H 2.435613 3.059162 2.811226 0.000000 35 H 2.744651 2.457667 3.863775 1.767812 0.000000 36 H 6.929211 7.325047 4.902965 5.371050 6.693418 37 H 7.670158 7.744380 6.798235 5.307601 5.903830 38 H 2.606502 2.463444 1.761516 3.925249 4.309387 39 O 7.115716 5.930399 7.436188 5.928891 4.659748 40 H 8.022676 6.811500 8.395192 6.843653 5.537710 41 O 7.258096 6.538931 8.103060 5.799093 4.538770 42 H 6.740306 6.103265 7.845407 5.449472 4.096653 36 37 38 39 40 36 H 0.000000 37 H 4.286140 0.000000 38 H 6.347581 8.129264 0.000000 39 O 8.414283 6.124894 7.520279 0.000000 40 H 9.232244 6.701199 8.446361 0.959938 0.000000 41 O 9.094091 6.044679 8.501345 2.684204 2.801555 42 H 9.267580 6.443314 8.208581 3.244052 3.478378 41 42 41 O 0.000000 42 H 0.959572 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3569825 0.1875610 0.1375320 Leave Link 202 at Wed Feb 28 12:22:38 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1975.3493154530 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030318157 Hartrees. Nuclear repulsion after empirical dispersion term = 1975.3462836373 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3641 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 404.678 Ang**2 GePol: Cavity volume = 507.953 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154585321 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1975.3308251052 Hartrees. Leave Link 301 at Wed Feb 28 12:22:38 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43702 LenP2D= 94020. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:22:41 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:22:42 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000043 0.000035 -0.000030 Rot= 1.000000 -0.000008 0.000005 0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46571132988 Leave Link 401 at Wed Feb 28 12:22:51 2018, MaxMem= 3087007744 cpu: 100.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 1618 591. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 2503 2400. E= -1478.98303131164 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98303131164 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=1.68D-03 OVMax= 9.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.06D-05 CP: 1.00D+00 E= -1478.98305848409 Delta-E= -0.000027172452 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98305848409 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-01 0.109D+01 Coeff: -0.864D-01 0.109D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=2.57D-04 DE=-2.72D-05 OVMax= 2.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.13D+00 E= -1478.98305959568 Delta-E= -0.000001111588 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98305959568 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 6.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-01 0.500D+00 0.564D+00 Coeff: -0.641D-01 0.500D+00 0.564D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.53D-04 DE=-1.11D-06 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.13D+00 8.20D-01 E= -1478.98305996714 Delta-E= -0.000000371461 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98305996714 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.199D-01 0.226D+00 0.765D+00 Coeff: -0.109D-01 0.199D-01 0.226D+00 0.765D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=3.51D-05 DE=-3.71D-07 OVMax= 6.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.13D+00 8.90D-01 8.81D-01 E= -1478.98306000509 Delta-E= -0.000000037954 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98306000509 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.420D-01 0.493D-01 0.359D+00 0.632D+00 Coeff: 0.116D-02-0.420D-01 0.493D-01 0.359D+00 0.632D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.32D-05 DE=-3.80D-08 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.13D+00 9.12D-01 9.84D-01 8.81D-01 E= -1478.98306001086 Delta-E= -0.000000005764 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98306001086 IErMin= 6 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 5.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.204D-01 0.123D-02 0.826D-01 0.257D+00 0.678D+00 Coeff: 0.151D-02-0.204D-01 0.123D-02 0.826D-01 0.257D+00 0.678D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=2.87D-06 DE=-5.76D-09 OVMax= 5.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.13D+00 9.17D-01 9.87D-01 9.70D-01 CP: 1.04D+00 E= -1478.98306001117 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98306001117 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 4.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.302D-02-0.492D-02-0.106D-01 0.247D-01 0.259D+00 Coeff-Com: 0.734D+00 Coeff: 0.446D-03-0.302D-02-0.492D-02-0.106D-01 0.247D-01 0.259D+00 Coeff: 0.734D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.28D-06 DE=-3.15D-10 OVMax= 3.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.13D+00 9.18D-01 9.98D-01 9.91D-01 CP: 1.19D+00 1.04D+00 E= -1478.98306001136 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98306001136 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 4.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.192D-02-0.235D-02-0.190D-01-0.313D-01 0.878D-02 Coeff-Com: 0.362D+00 0.680D+00 Coeff: -0.286D-04 0.192D-02-0.235D-02-0.190D-01-0.313D-01 0.878D-02 Coeff: 0.362D+00 0.680D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=5.33D-07 DE=-1.87D-10 OVMax= 1.04D-06 Error on total polarization charges = 0.00863 SCF Done: E(RM062X) = -1478.98306001 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473693811000D+03 PE=-7.430933738912D+03 EE= 2.502926042795D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 12:37:45 2018, MaxMem= 3087007744 cpu: 10654.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:37:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48233445D+02 Leave Link 801 at Wed Feb 28 12:37:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:37:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:37:46 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:37:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:37:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43702 LenP2D= 94020. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 12:38:08 2018, MaxMem= 3087007744 cpu: 264.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:38:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 12:42:27 2018, MaxMem= 3087007744 cpu: 3108.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.34447762D+00-1.11594625D+00 3.50495625D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000917768 0.001575949 -0.000597269 2 6 -0.000319562 0.000221816 -0.000169589 3 6 -0.000252033 0.000175087 -0.000267802 4 6 -0.000236381 0.000089176 0.000000668 5 6 -0.000097557 0.000015355 -0.000266301 6 6 -0.000093812 -0.000036077 0.000000151 7 6 -0.000020701 -0.000070128 -0.000117177 8 8 0.000625575 -0.000472349 0.000761032 9 14 0.001084190 -0.000736304 0.000553041 10 1 0.000120740 0.000020902 0.000050754 11 6 -0.000848740 0.000880988 -0.000783055 12 6 0.000000173 -0.000226128 0.000230067 13 6 0.000192290 -0.000132289 0.000067935 14 6 0.000118749 -0.000074426 0.000034868 15 6 0.000113769 -0.000067873 0.000020573 16 6 -0.000009040 0.000032710 -0.000031726 17 6 -0.000018484 0.000039705 -0.000048217 18 6 -0.000073637 0.000086089 -0.000072085 19 1 0.000014791 -0.000010297 0.000006124 20 1 0.000014382 -0.000009928 0.000004079 21 1 -0.000004255 0.000005939 -0.000004375 22 1 -0.000005764 0.000006675 -0.000006950 23 1 -0.000013756 0.000013555 -0.000010383 24 1 0.000037635 -0.000028235 0.000006321 25 1 0.000006290 -0.000022835 0.000024199 26 6 -0.000440529 0.000178423 -0.000068548 27 6 -0.000413687 -0.000446300 0.000523320 28 1 0.000008101 -0.000015067 -0.000010130 29 1 -0.000024775 0.000019474 -0.000028131 30 1 -0.000024001 0.000003946 0.000012282 31 1 -0.000079424 0.000001855 0.000006734 32 1 0.000034202 0.000019455 -0.000011030 33 1 -0.000096810 -0.000053421 0.000054610 34 1 -0.000166870 0.000059343 -0.000071194 35 1 -0.000058229 0.000137039 -0.000117462 36 1 -0.000002202 -0.000003521 -0.000032468 37 1 -0.000004341 -0.000010222 0.000007565 38 1 -0.000005675 -0.000077730 0.000082152 39 8 0.000996233 -0.000605478 0.000170180 40 1 0.000063612 -0.000029257 -0.000008168 41 8 0.000748674 -0.000416137 0.000103185 42 1 0.000048627 -0.000039478 0.000002219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575949 RMS 0.000320051 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 12:42:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 300 Point Number: 23 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.996727 -0.394546 -1.052108 2 6 1.880359 -0.465945 0.739591 3 6 3.038770 -0.556939 1.513178 4 6 0.625463 -0.470702 1.348359 5 6 2.940474 -0.636765 2.893534 6 6 0.541428 -0.542181 2.731364 7 6 1.692384 -0.621979 3.502452 8 8 -0.683152 -0.467162 -1.394259 9 14 -1.976272 0.421361 -1.447582 10 1 1.165130 0.585130 -1.574019 11 6 1.832211 -2.016308 -1.850925 12 6 3.712757 -0.075510 -1.591665 13 6 -2.587799 0.975266 0.252097 14 6 -3.521506 0.231340 0.979191 15 6 -2.045904 2.105731 0.872272 16 6 -3.894271 0.592614 2.268622 17 6 -2.409647 2.475854 2.161206 18 6 -3.335964 1.716408 2.864207 19 1 -3.970783 -0.642350 0.519901 20 1 -1.325724 2.710780 0.330477 21 1 -4.624167 0.001344 2.808870 22 1 -1.974493 3.357375 2.617032 23 1 -3.626026 2.002656 3.867872 24 1 3.635815 0.600717 -2.446140 25 1 4.322898 0.421230 -0.840814 26 6 3.071216 -2.147087 -2.748561 27 6 4.236663 -1.444687 -2.044581 28 1 1.619127 -0.675382 4.581263 29 1 4.018917 -0.566861 1.054001 30 1 -0.259108 -0.428079 0.723671 31 1 3.292324 -3.194166 -2.951810 32 1 2.879427 -1.659787 -3.706988 33 1 4.548132 -2.029956 -1.175293 34 1 1.835655 -2.757671 -1.049233 35 1 0.867897 -2.056124 -2.351706 36 1 3.839423 -0.705584 3.491916 37 1 -0.433371 -0.532401 3.201687 38 1 5.102744 -1.336450 -2.696607 39 8 -1.709061 1.825933 -2.305145 40 1 -2.499845 2.337660 -2.490281 41 8 -3.316336 -0.314686 -2.106726 42 1 -3.101772 -1.085097 -2.637017 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 2.56428 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. Point Number 24 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 12:42:28 2018, MaxMem= 3087007744 cpu: 1.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.994939 -0.391464 -1.053252 2 6 0 1.878649 -0.464774 0.738663 3 6 0 3.037421 -0.556000 1.511731 4 6 0 0.624202 -0.470235 1.348383 5 6 0 2.939961 -0.636680 2.892106 6 6 0 0.540939 -0.542386 2.731382 7 6 0 1.692289 -0.622362 3.501831 8 8 0 -0.680678 -0.469008 -1.391221 9 14 0 -1.973757 0.419668 -1.446301 10 1 0 1.168108 0.591782 -1.573911 11 6 0 1.827541 -2.011586 -1.855129 12 6 0 3.712723 -0.076594 -1.590476 13 6 0 -2.586750 0.974554 0.252471 14 6 0 -3.520855 0.230933 0.979375 15 6 0 -2.045280 2.105359 0.872386 16 6 0 -3.894318 0.592789 2.268443 17 6 0 -2.409747 2.476068 2.160944 18 6 0 -3.336366 1.716873 2.863810 19 1 0 -3.969809 -0.643024 0.520275 20 1 0 -1.324773 2.710143 0.330731 21 1 0 -4.624455 0.001723 2.808585 22 1 0 -1.974872 3.357816 2.616592 23 1 0 -3.626937 2.003542 3.867207 24 1 0 3.638427 0.598970 -2.445759 25 1 0 4.323017 0.419650 -0.839419 26 6 0 3.068894 -2.146176 -2.748897 27 6 0 4.234406 -1.447127 -2.041715 28 1 0 1.619675 -0.676365 4.580657 29 1 0 4.017363 -0.565606 1.052196 30 1 0 -0.260726 -0.427830 0.724354 31 1 0 3.287385 -3.193977 -2.951356 32 1 0 2.881503 -1.658389 -3.707984 33 1 0 4.541841 -2.033314 -1.171544 34 1 0 1.824978 -2.753895 -1.054158 35 1 0 0.864583 -2.047017 -2.358992 36 1 0 3.839320 -0.705799 3.489840 37 1 0 -0.433642 -0.533071 3.202182 38 1 0 5.102626 -1.341312 -2.691343 39 8 0 -1.705043 1.823516 -2.304468 40 1 0 -2.495355 2.335562 -2.490811 41 8 0 -3.313270 -0.316434 -2.106330 42 1 0 -3.098694 -1.087083 -2.636314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797179 0.000000 3 C 2.773622 1.395963 0.000000 4 C 2.766401 1.394785 2.420262 0.000000 5 C 4.064363 2.406918 1.386161 2.788104 0.000000 6 C 4.057135 2.401338 2.778517 1.387381 2.406248 7 C 4.570962 2.773926 2.402974 2.408587 1.388760 8 O 2.697993 3.329651 4.717941 3.034492 5.611064 9 Si 4.069764 4.516341 5.900322 3.918109 6.639448 10 H 1.386185 2.639920 3.785885 3.156504 4.959223 11 C 1.815440 3.020430 3.862420 3.753169 5.065974 12 C 1.827166 2.989883 3.210849 4.281449 4.583056 13 C 4.956087 4.716761 5.963190 3.687635 6.333110 14 C 5.911255 5.449458 6.626738 4.220106 6.793631 15 C 5.124996 4.692620 5.772820 3.739839 6.037440 16 C 6.832698 6.065131 7.066919 4.732183 6.971938 17 C 6.160768 5.390897 6.267899 4.306484 6.232429 18 C 6.943433 6.039222 6.900669 4.771379 6.703155 19 H 6.173936 5.855248 7.077559 4.671248 7.305514 20 H 4.749302 4.528622 5.575948 3.866384 5.995817 21 H 7.673640 6.840508 7.790843 5.468394 7.591767 22 H 6.579076 5.743555 6.454591 4.797656 6.339359 23 H 7.845537 6.796458 7.517525 5.525959 7.144630 24 H 2.370883 3.790634 4.166160 4.962284 5.523359 25 H 2.474586 3.040967 2.851763 4.388576 4.117397 26 C 2.666009 4.050539 4.547813 5.056975 5.840900 27 C 2.665838 3.774269 3.854070 5.047836 5.164785 28 H 5.653576 3.856522 3.382721 3.388370 2.143813 29 H 2.924625 2.163924 1.082382 3.407398 2.133335 30 H 2.872147 2.139742 3.393253 1.083655 3.871326 31 H 3.623161 4.800972 5.190430 5.744482 6.387999 32 H 3.072246 4.712016 5.337134 5.663388 6.678959 33 H 3.032552 3.633428 3.412580 4.913364 4.585833 34 H 2.368537 2.908120 3.589505 3.525503 4.615061 35 H 2.392388 3.623160 4.682612 4.035920 5.819818 36 H 4.913270 3.386931 2.139718 3.870183 1.082086 37 H 4.901711 3.379391 3.860885 2.135311 3.389407 38 H 3.639130 4.788244 4.748433 6.093803 6.028974 39 O 4.490162 5.228744 6.535782 4.902040 7.391415 40 H 5.446649 6.115822 7.415732 5.687138 8.206867 41 O 5.412180 5.922162 7.312936 5.240456 8.011855 42 H 5.379133 6.045798 7.425647 5.488011 8.199490 6 7 8 9 10 6 C 0.000000 7 C 1.387658 0.000000 8 O 4.300417 5.440262 0.000000 9 Si 4.970139 6.245777 1.569978 0.000000 10 H 4.496135 5.245196 2.139313 3.149162 0.000000 11 C 4.984975 5.535816 2.980926 4.530784 2.700270 12 C 5.381044 5.505598 4.415390 5.709914 2.630982 13 C 4.269490 5.605235 2.901500 1.889308 4.192988 14 C 4.490626 5.853867 3.765135 2.883234 5.351248 15 C 4.141854 5.322018 3.689637 2.867574 4.312905 16 C 4.601570 5.848762 4.984780 4.185433 6.355458 17 C 4.259462 5.312715 4.927578 4.175056 5.504610 18 C 4.489463 5.582693 5.471384 4.702818 6.422576 19 H 5.024537 6.399176 3.808212 2.996825 5.684061 20 H 4.452298 5.501285 3.672462 2.970740 3.785442 21 H 5.194546 6.385243 5.780426 5.030401 7.287539 22 H 4.642634 5.483934 5.690525 5.013962 5.923646 23 H 5.014283 5.943318 6.514983 5.785761 7.388592 24 H 6.140026 6.375966 4.572450 5.703304 2.619665 25 H 5.289636 5.181985 5.111865 6.325952 3.243850 26 C 6.244690 6.579411 4.326138 5.805914 3.534118 27 C 6.102680 6.154145 5.053505 6.510048 3.711896 28 H 2.145097 1.082615 6.402964 7.101991 6.300065 29 H 3.860794 3.377855 5.296339 6.565575 4.044037 30 H 2.164244 3.400954 2.157247 2.892140 2.891920 31 H 6.845978 7.127494 5.060139 6.557685 4.551995 32 H 6.941840 7.380313 4.412613 5.745179 3.543057 33 H 5.784714 5.652537 5.456191 6.967469 4.293612 34 H 4.568352 5.031707 3.407732 4.965448 3.448938 35 H 5.317948 6.088020 2.411332 3.869588 2.769790 36 H 3.388404 2.148685 6.656667 7.708698 5.870321 37 H 1.082381 2.148801 4.600487 4.988794 5.161586 38 H 7.131144 7.106525 5.991481 7.397728 4.523929 39 O 6.000143 7.158023 2.671893 1.667167 3.210277 40 H 6.691260 7.886535 3.516782 2.243593 4.159619 41 O 6.189462 7.523343 2.732252 1.664866 4.603376 42 H 6.508132 7.800404 2.789099 2.225289 4.706685 11 12 13 14 15 11 C 0.000000 12 C 2.714433 0.000000 13 C 5.731053 6.647159 0.000000 14 C 6.455125 7.682666 1.397825 0.000000 15 C 6.275932 6.631833 1.398643 2.387937 0.000000 16 C 7.518396 8.556074 2.433027 1.390004 2.766909 17 C 7.363592 7.620622 2.434778 2.769711 1.389476 18 C 7.926899 8.529176 2.816390 2.406896 2.404910 19 H 6.412860 7.987328 2.145025 1.084497 3.373634 20 H 6.083567 6.069045 2.147319 3.374907 1.085488 21 H 8.211692 9.426898 3.410624 2.148599 3.850493 22 H 7.955193 7.864052 3.412242 3.853302 2.148455 23 H 8.866662 9.379972 3.899631 3.390128 3.388356 24 H 3.231587 1.092436 6.795170 7.944955 6.751579 25 H 3.629046 1.087567 7.017480 8.054188 6.806401 26 C 1.535543 2.457565 7.122743 7.935707 7.572583 27 C 2.479199 1.534317 7.593154 8.490402 7.781169 28 H 6.576121 6.543964 6.257215 6.341724 5.909413 29 H 3.916468 2.704746 6.828320 7.580534 6.627370 30 H 3.677346 4.611952 2.756763 3.335782 3.102192 31 H 2.175065 3.427971 7.883313 8.575126 8.434529 32 H 2.160707 2.770711 7.247026 8.156657 7.708358 33 H 2.799140 2.166031 7.867140 8.646405 8.043409 34 H 1.092056 3.319512 5.922158 6.451541 6.504062 35 H 1.087392 3.547547 5.278383 5.963708 6.012598 36 H 5.858415 5.120696 7.389081 7.832756 7.027247 37 H 5.733703 6.353762 3.950899 3.880136 3.871259 38 H 3.445969 2.177900 8.553115 9.503186 8.698981 39 O 5.233456 5.785534 2.834798 4.076410 3.207429 40 H 6.163539 6.720814 3.063705 4.186084 3.400978 41 O 5.418909 7.048987 2.785395 3.140745 4.042972 42 H 5.072745 6.964931 3.585737 3.871510 4.859253 16 17 18 19 20 16 C 0.000000 17 C 2.400469 0.000000 18 C 1.389007 1.388891 0.000000 19 H 2.142200 3.854131 3.385634 0.000000 20 H 3.852334 2.140477 3.383723 4.275029 0.000000 21 H 1.083610 3.383305 2.145685 2.465892 4.935909 22 H 3.383912 1.083610 2.146503 4.937716 2.463182 23 H 2.148898 2.148526 1.083243 4.280633 4.278540 24 H 8.886281 7.831068 8.836796 8.259852 6.066243 25 H 8.787114 7.652525 8.605976 8.470478 6.205896 26 C 9.008993 8.688336 9.351629 7.905080 7.236867 27 C 9.424164 8.786271 9.559898 8.632468 7.335930 28 H 6.112381 5.659424 5.765196 6.908701 6.180622 29 H 8.088006 7.196447 7.910055 8.005239 6.307889 30 H 4.077851 3.887764 4.317011 3.720921 3.336767 31 H 9.652086 9.525877 10.089929 8.439576 8.179409 32 H 9.311135 8.918261 9.656229 8.114778 7.286154 33 H 9.481493 8.931102 9.613226 8.788819 7.692488 34 H 7.412848 7.458035 7.872592 6.365074 6.457133 35 H 7.143449 7.183965 7.687164 5.799372 5.887143 36 H 7.936454 7.137302 7.599455 8.354924 6.951007 37 H 3.757088 3.747544 3.688163 4.439503 4.422419 38 H 10.453957 9.723828 10.555984 9.649413 8.176716 39 O 5.217196 4.567531 5.420672 4.380886 2.806240 40 H 5.257837 4.654664 5.455459 4.484710 3.077607 41 O 4.505878 5.179194 5.370024 2.727042 4.365037 42 H 5.245153 6.015345 6.178189 3.304555 5.135082 21 22 23 24 25 21 H 0.000000 22 H 4.280246 0.000000 23 H 2.474470 2.475362 0.000000 24 H 9.810201 8.046598 9.726863 0.000000 25 H 9.671600 7.761458 9.373516 1.755320 0.000000 26 C 9.730709 9.193582 10.287231 2.819944 3.435461 27 C 10.203136 9.129207 10.422244 2.169091 2.222211 28 H 6.526040 5.749167 5.934462 7.421076 6.155203 29 H 8.836729 7.331265 8.541670 3.706146 2.154613 30 H 4.854963 4.566177 5.207732 5.129067 4.916737 31 H 10.294981 10.080643 11.014302 3.842565 4.311741 32 H 10.077750 9.420559 10.637342 2.694775 3.824248 33 H 10.198224 9.267243 10.412211 3.060833 2.485000 34 H 8.006835 8.078754 8.750795 4.057937 4.044465 35 H 7.812216 7.875985 8.680226 3.834447 4.511576 36 H 8.520574 7.147052 7.951599 6.080634 4.499231 37 H 4.243093 4.225790 4.132045 7.054254 6.314113 38 H 11.254735 10.017332 11.419627 2.443130 2.671778 39 O 6.163214 5.161755 6.466503 5.483808 6.360402 40 H 6.169559 5.234641 6.466459 6.375034 7.272414 41 O 5.096745 6.131672 6.415903 7.019919 7.775588 42 H 5.758504 6.972311 7.219888 6.947509 7.783371 26 27 28 29 30 26 C 0.000000 27 C 1.532055 0.000000 28 H 7.614653 7.161473 0.000000 29 H 4.224464 3.224356 4.267460 0.000000 30 H 5.109066 5.375529 4.297528 4.292844 0.000000 31 H 1.089319 2.185356 8.114854 4.844547 5.809604 32 H 1.092200 2.156717 8.441455 5.014346 5.570772 33 H 2.161099 1.093311 6.593041 2.715560 5.407093 34 H 2.188330 2.913461 6.009112 3.745916 3.594975 35 H 2.240725 3.437476 7.113901 4.875531 3.659933 36 H 6.449037 5.594976 2.473373 2.448155 4.953338 37 H 7.091206 7.079874 2.477264 4.943172 2.486083 38 H 2.187964 1.089505 8.090432 3.974116 6.423938 39 O 6.224664 6.785514 8.044135 7.051314 4.040839 40 H 7.149367 7.733052 8.718419 7.961480 4.792409 41 O 6.670297 7.632172 8.317409 7.986022 4.164518 42 H 6.258873 7.365971 8.632286 8.032142 4.447782 31 32 33 34 35 31 H 0.000000 32 H 1.759334 0.000000 33 H 2.467494 3.054638 0.000000 34 H 2.435502 3.059277 2.813247 0.000000 35 H 2.745247 2.457393 3.864252 1.767662 0.000000 36 H 6.927097 7.323490 4.897381 5.375889 6.697519 37 H 7.667627 7.746413 6.792322 5.305643 5.907967 38 H 2.606737 2.463226 1.761572 3.926671 4.309233 39 O 7.107604 5.927050 7.428473 5.914137 4.646179 40 H 8.014236 6.807625 8.387471 6.828749 5.523907 41 O 7.250032 6.537687 8.094706 5.783587 4.529151 42 H 6.732032 6.102264 7.837006 5.433602 4.087290 36 37 38 39 40 36 H 0.000000 37 H 4.286116 0.000000 38 H 6.340886 8.126325 0.000000 39 O 8.409007 6.123166 7.517324 0.000000 40 H 9.227468 6.699991 8.443277 0.959951 0.000000 41 O 9.090009 6.043135 8.498231 2.684220 2.801766 42 H 9.263432 6.441853 8.205444 3.244067 3.478460 41 42 41 O 0.000000 42 H 0.959597 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3572122 0.1877245 0.1376471 Leave Link 202 at Wed Feb 28 12:42:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1975.8520556013 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030329772 Hartrees. Nuclear repulsion after empirical dispersion term = 1975.8490226242 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3638 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.29% GePol: Cavity surface area = 404.533 Ang**2 GePol: Cavity volume = 507.821 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154564182 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1975.8335662060 Hartrees. Leave Link 301 at Wed Feb 28 12:42:29 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43705 LenP2D= 94043. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 12:42:31 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 12:42:32 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000059 0.000015 -0.000025 Rot= 1.000000 -0.000007 0.000004 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46566636491 Leave Link 401 at Wed Feb 28 12:42:40 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 6.68D-15 for 1652 578. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 8.37D-15 for 3568 1916. E= -1478.98313514597 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98313514597 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.45D-03 OVMax= 9.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1478.98316004835 Delta-E= -0.000024902378 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98316004835 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-01 0.109D+01 Coeff: -0.888D-01 0.109D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.94D-04 DE=-2.49D-05 OVMax= 2.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.12D+00 E= -1478.98316101482 Delta-E= -0.000000966469 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98316101482 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-01 0.507D+00 0.557D+00 Coeff: -0.647D-01 0.507D+00 0.557D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.35D-04 DE=-9.66D-07 OVMax= 1.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 1.13D+00 8.01D-01 E= -1478.98316136821 Delta-E= -0.000000353395 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98316136821 IErMin= 4 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-02 0.143D-01 0.207D+00 0.788D+00 Coeff: -0.974D-02 0.143D-01 0.207D+00 0.788D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.12D-05 DE=-3.53D-07 OVMax= 5.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 1.13D+00 8.78D-01 8.88D-01 E= -1478.98316139670 Delta-E= -0.000000028485 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98316139670 IErMin= 5 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.432D-01 0.507D-01 0.398D+00 0.593D+00 Coeff: 0.130D-02-0.432D-01 0.507D-01 0.398D+00 0.593D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.43D-05 DE=-2.85D-08 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 1.13D+00 8.94D-01 1.00D+00 8.59D-01 E= -1478.98316140210 Delta-E= -0.000000005406 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98316140210 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 5.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.184D-01 0.180D-02 0.801D-01 0.217D+00 0.718D+00 Coeff: 0.136D-02-0.184D-01 0.180D-02 0.801D-01 0.217D+00 0.718D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=2.32D-06 DE=-5.41D-09 OVMax= 5.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.13D+00 8.99D-01 1.01D+00 9.36D-01 CP: 1.02D+00 E= -1478.98316140258 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98316140258 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.276D-02-0.457D-02-0.118D-01 0.235D-01 0.289D+00 Coeff-Com: 0.706D+00 Coeff: 0.415D-03-0.276D-02-0.457D-02-0.118D-01 0.235D-01 0.289D+00 Coeff: 0.706D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.04D-06 DE=-4.76D-10 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.13D+00 8.99D-01 1.02D+00 9.55D-01 CP: 1.15D+00 9.93D-01 E= -1478.98316140258 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98316140258 IErMin= 8 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-04 0.207D-02-0.241D-02-0.206D-01-0.279D-01 0.594D-02 Coeff-Com: 0.345D+00 0.698D+00 Coeff: -0.460D-04 0.207D-02-0.241D-02-0.206D-01-0.279D-01 0.594D-02 Coeff: 0.345D+00 0.698D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=8.56D-09 MaxDP=4.91D-07 DE= 2.27D-12 OVMax= 9.61D-07 Error on total polarization charges = 0.00863 SCF Done: E(RM062X) = -1478.98316140 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0036 KE= 1.473693615183D+03 PE=-7.431939495036D+03 EE= 2.503429152244D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 12:57:34 2018, MaxMem= 3087007744 cpu: 10665.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 12:57:34 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48734304D+02 Leave Link 801 at Wed Feb 28 12:57:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 12:57:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 12:57:35 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 12:57:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 12:57:35 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43705 LenP2D= 94043. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 12:57:58 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 12:57:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 13:02:18 2018, MaxMem= 3087007744 cpu: 3114.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.33026681D+00-1.10897504D+00 3.45200287D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000786154 0.001210789 -0.000457523 2 6 -0.000327420 0.000221772 -0.000176249 3 6 -0.000247500 0.000171665 -0.000271304 4 6 -0.000234778 0.000083687 0.000009089 5 6 -0.000093396 0.000014903 -0.000265380 6 6 -0.000086531 -0.000039812 0.000005540 7 6 -0.000014274 -0.000072292 -0.000113975 8 8 0.000566435 -0.000427923 0.000747066 9 14 0.001120229 -0.000759478 0.000558231 10 1 0.000007419 0.000297430 -0.000091325 11 6 -0.000904041 0.000838131 -0.000769260 12 6 -0.000038373 -0.000166037 0.000210033 13 6 0.000194135 -0.000127501 0.000069514 14 6 0.000122965 -0.000074661 0.000033810 15 6 0.000117481 -0.000069459 0.000023496 16 6 -0.000008512 0.000032423 -0.000036329 17 6 -0.000017630 0.000040364 -0.000049403 18 6 -0.000075982 0.000087484 -0.000075046 19 1 0.000015006 -0.000009735 0.000004866 20 1 0.000014368 -0.000009320 0.000003877 21 1 -0.000004454 0.000005566 -0.000004691 22 1 -0.000005709 0.000006647 -0.000006262 23 1 -0.000013986 0.000013143 -0.000010768 24 1 0.000034756 -0.000034006 0.000012207 25 1 -0.000006811 -0.000020239 0.000015454 26 6 -0.000435248 0.000161155 -0.000068188 27 6 -0.000429368 -0.000457590 0.000544730 28 1 0.000008970 -0.000014275 -0.000009580 29 1 -0.000023316 0.000018118 -0.000023904 30 1 -0.000023141 0.000003074 0.000008209 31 1 -0.000072552 0.000018216 0.000006596 32 1 0.000034840 0.000005694 0.000008878 33 1 -0.000100429 -0.000029587 0.000037478 34 1 -0.000153479 0.000115283 -0.000131404 35 1 0.000023494 0.000127904 -0.000069338 36 1 -0.000002014 -0.000002309 -0.000031275 37 1 -0.000002766 -0.000009948 0.000006801 38 1 -0.000022153 -0.000072522 0.000092230 39 8 0.000988752 -0.000580394 0.000161439 40 1 0.000075079 -0.000032747 -0.000005213 41 8 0.000758650 -0.000449283 0.000088156 42 1 0.000047443 -0.000014332 0.000018719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210789 RMS 0.000303292 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 13:02:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 300 Point Number: 24 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.994939 -0.391464 -1.053252 2 6 1.878649 -0.464774 0.738663 3 6 3.037421 -0.556000 1.511731 4 6 0.624202 -0.470235 1.348383 5 6 2.939961 -0.636680 2.892106 6 6 0.540939 -0.542386 2.731382 7 6 1.692289 -0.622362 3.501831 8 8 -0.680678 -0.469008 -1.391221 9 14 -1.973757 0.419668 -1.446301 10 1 1.168108 0.591782 -1.573911 11 6 1.827541 -2.011586 -1.855129 12 6 3.712723 -0.076594 -1.590476 13 6 -2.586750 0.974554 0.252471 14 6 -3.520855 0.230933 0.979375 15 6 -2.045280 2.105359 0.872386 16 6 -3.894318 0.592789 2.268443 17 6 -2.409747 2.476068 2.160944 18 6 -3.336366 1.716873 2.863810 19 1 -3.969809 -0.643024 0.520275 20 1 -1.324773 2.710143 0.330731 21 1 -4.624455 0.001723 2.808585 22 1 -1.974872 3.357816 2.616592 23 1 -3.626937 2.003542 3.867207 24 1 3.638427 0.598970 -2.445759 25 1 4.323017 0.419650 -0.839419 26 6 3.068894 -2.146176 -2.748897 27 6 4.234406 -1.447127 -2.041715 28 1 1.619675 -0.676365 4.580657 29 1 4.017363 -0.565606 1.052196 30 1 -0.260726 -0.427830 0.724354 31 1 3.287385 -3.193977 -2.951356 32 1 2.881503 -1.658389 -3.707984 33 1 4.541841 -2.033314 -1.171544 34 1 1.824978 -2.753895 -1.054158 35 1 0.864583 -2.047017 -2.358992 36 1 3.839320 -0.705799 3.489840 37 1 -0.433642 -0.533071 3.202182 38 1 5.102626 -1.341312 -2.691343 39 8 -1.705043 1.823516 -2.304468 40 1 -2.495355 2.335562 -2.490811 41 8 -3.313270 -0.316434 -2.106330 42 1 -3.098694 -1.087083 -2.636314 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 2.67577 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. Point Number 25 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 13:02:18 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.993061 -0.388681 -1.054360 2 6 0 1.876831 -0.463595 0.737731 3 6 0 3.036064 -0.555078 1.510236 4 6 0 0.622896 -0.469800 1.348441 5 6 0 2.939467 -0.636589 2.890645 6 6 0 0.540474 -0.542598 2.731439 7 6 0 1.692230 -0.622736 3.501217 8 8 0 -0.678252 -0.470784 -1.388176 9 14 0 -1.971177 0.417942 -1.445025 10 1 0 1.175331 0.603432 -1.575317 11 6 0 1.822970 -2.006916 -1.859331 12 6 0 3.712440 -0.077658 -1.589267 13 6 0 -2.585704 0.973876 0.252832 14 6 0 -3.520189 0.230538 0.979543 15 6 0 -2.044644 2.104995 0.872511 16 6 0 -3.894362 0.592960 2.268245 17 6 0 -2.409841 2.476285 2.160690 18 6 0 -3.336776 1.717339 2.863403 19 1 0 -3.968816 -0.643670 0.520599 20 1 0 -1.323816 2.709522 0.330992 21 1 0 -4.624741 0.002091 2.808273 22 1 0 -1.975247 3.358250 2.616181 23 1 0 -3.627872 2.004419 3.866529 24 1 0 3.640208 0.597014 -2.445414 25 1 0 4.322876 0.418471 -0.838308 26 6 0 3.066623 -2.145269 -2.749181 27 6 0 4.232070 -1.449388 -2.038859 28 1 0 1.620292 -0.677291 4.580062 29 1 0 4.015815 -0.564390 1.050384 30 1 0 -0.262347 -0.427638 0.724986 31 1 0 3.282702 -3.193695 -2.950757 32 1 0 2.883531 -1.657225 -3.708893 33 1 0 4.535750 -2.036248 -1.167897 34 1 0 1.815417 -2.749371 -1.058832 35 1 0 0.861580 -2.039130 -2.365663 36 1 0 3.839248 -0.705951 3.487720 37 1 0 -0.433875 -0.533731 3.202728 38 1 0 5.102218 -1.345861 -2.686205 39 8 0 -1.701055 1.821183 -2.303808 40 1 0 -2.490819 2.333694 -2.491064 41 8 0 -3.310217 -0.318197 -2.105936 42 1 0 -3.095376 -1.088784 -2.635820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797417 0.000000 3 C 2.773571 1.396049 0.000000 4 C 2.767198 1.394761 2.420088 0.000000 5 C 4.064505 2.407107 1.386183 2.787959 0.000000 6 C 4.057828 2.401450 2.778392 1.387363 2.406107 7 C 4.571494 2.774213 2.403013 2.408590 1.388737 8 O 2.693342 3.323850 4.712117 3.030192 5.605684 9 Si 4.064290 4.510953 5.895151 3.914174 6.635096 10 H 1.387216 2.642128 3.784853 3.163127 4.959299 11 C 1.815377 3.021501 3.864378 3.754025 5.068199 12 C 1.827327 2.988867 3.208167 4.281260 4.580339 13 C 4.952818 4.713351 5.960121 3.685062 6.330812 14 C 5.908987 5.446845 6.624446 4.218023 6.792009 15 C 5.121944 4.689753 5.770292 3.737894 6.035769 16 C 6.831184 6.063453 7.065648 4.730869 6.971399 17 C 6.158744 5.389181 6.266589 4.305422 6.232008 18 C 6.941999 6.037935 6.899857 4.770503 6.703205 19 H 6.171668 5.852449 7.074996 4.668980 7.303530 20 H 4.745497 4.525290 5.572861 3.864321 5.993652 21 H 7.672545 6.839185 7.789947 5.467311 7.591571 22 H 6.577221 5.742263 6.453718 4.797028 6.339439 23 H 7.844550 6.795751 7.517392 5.525537 7.145434 24 H 2.370595 3.790356 4.164070 4.963426 5.521444 25 H 2.475118 3.040571 2.849446 4.388707 4.114858 26 C 2.666563 4.049961 4.546678 5.056630 5.839514 27 C 2.665989 3.772053 3.850493 5.045744 5.160569 28 H 5.654110 3.856811 3.382777 3.388396 2.143831 29 H 2.924440 2.164062 1.082341 3.407298 2.133142 30 H 2.873057 2.139519 3.392989 1.083573 3.871092 31 H 3.623203 4.799464 5.188795 5.742584 6.385810 32 H 3.073872 4.712819 5.336413 5.665428 6.678228 33 H 3.031935 3.629670 3.408126 4.908782 4.580276 34 H 2.367368 2.907951 3.592355 3.523281 4.617977 35 H 2.392436 3.625479 4.685444 4.039101 5.823531 36 H 4.913202 3.387072 2.139698 3.870039 1.082088 37 H 4.902434 3.379423 3.860760 2.135236 3.389309 38 H 3.639501 4.785901 4.743886 6.091812 6.023439 39 O 4.482311 5.222302 6.529459 4.897782 7.386300 40 H 5.438807 6.109526 7.409577 5.683010 8.202035 41 O 5.406990 5.917183 7.308084 5.236897 8.007856 42 H 5.374323 6.041072 7.420861 5.484799 8.195464 6 7 8 9 10 6 C 0.000000 7 C 1.387632 0.000000 8 O 4.296705 5.435847 0.000000 9 Si 4.967281 6.242505 1.569943 0.000000 10 H 4.501619 5.248035 2.150519 3.154663 0.000000 11 C 4.986401 5.537917 2.972844 4.521852 2.704444 12 C 5.380152 5.503761 4.412841 5.707008 2.626976 13 C 4.268041 5.603739 2.901435 1.889292 4.198184 14 C 4.489528 5.852882 3.764911 2.883243 5.358570 15 C 4.141038 5.321169 3.689495 2.867493 4.314486 16 C 4.601284 5.848773 4.984409 4.185409 6.361987 17 C 4.259550 5.312996 4.927278 4.174971 5.506250 18 C 4.489744 5.583338 5.470975 4.702749 6.426674 19 H 5.023119 6.397809 3.808034 2.996874 5.693011 20 H 4.451293 5.500073 3.672416 2.970632 3.783565 21 H 5.194424 6.385507 5.780015 5.030395 7.295088 22 H 4.643140 5.484699 5.690218 5.013863 5.923160 23 H 5.015061 5.944652 6.514508 5.785685 7.392376 24 H 6.140592 6.375330 4.572422 5.702674 2.613948 25 H 5.288980 5.180337 5.109248 6.323228 3.237967 26 C 6.243971 6.578338 4.322074 5.800889 3.536990 27 C 6.099663 6.150332 5.048992 6.505370 3.711145 28 H 2.145125 1.082617 6.398892 7.099287 6.302931 29 H 3.860623 3.377726 5.290520 6.560192 4.040602 30 H 2.164160 3.400866 2.154134 2.888608 2.901969 31 H 6.843645 7.125124 5.054212 6.550909 4.555329 32 H 6.943355 7.380722 4.413577 5.744529 3.546923 33 H 5.779103 5.646614 5.448396 6.959882 4.292589 34 H 4.567436 5.033070 3.393937 4.951697 3.452210 35 H 5.321951 6.092326 2.405467 3.861255 2.776009 36 H 3.388297 2.148673 6.651126 7.704294 5.869010 37 H 1.082381 2.148800 4.597835 4.987042 5.168404 38 H 7.127805 7.101769 5.988695 7.394894 4.522638 39 O 5.997134 7.154399 2.671633 1.667201 3.207368 40 H 6.688522 7.883261 3.516654 2.243731 4.156086 41 O 6.186952 7.520464 2.732344 1.664852 4.609892 42 H 6.505781 7.797537 2.789449 2.225318 4.714573 11 12 13 14 15 11 C 0.000000 12 C 2.713865 0.000000 13 C 5.725624 6.645726 0.000000 14 C 6.450950 7.681452 1.397828 0.000000 15 C 6.271300 6.630863 1.398634 2.387945 0.000000 16 C 7.515593 8.555324 2.433017 1.390003 2.766908 17 C 7.360459 7.620180 2.434765 2.769722 1.389472 18 C 7.924474 8.528760 2.816368 2.406896 2.404898 19 H 6.408377 7.985837 2.145030 1.084498 3.373639 20 H 6.078204 6.067919 2.147309 3.374913 1.085490 21 H 8.209484 9.426203 3.410618 2.148599 3.850491 22 H 7.952463 7.863908 3.412230 3.853312 2.148453 23 H 8.864986 9.379816 3.899607 3.390124 3.388343 24 H 3.228977 1.092423 6.795921 7.945812 6.752790 25 H 3.629672 1.087527 7.016235 8.053172 6.805628 26 C 1.535463 2.457132 7.119688 7.933091 7.570102 27 C 2.479280 1.534207 7.589869 8.487074 7.778615 28 H 6.578356 6.541962 6.256331 6.341328 5.909214 29 H 3.918659 2.701241 6.825131 7.578145 6.624682 30 H 3.677141 4.612720 2.754117 3.333396 3.100415 31 H 2.174965 3.427538 7.878441 8.570412 8.430546 32 H 2.160544 2.770367 7.247792 8.157985 7.709116 33 H 2.799663 2.165979 7.860943 8.639906 8.038329 34 H 1.091831 3.319354 5.912097 6.442322 6.495769 35 H 1.087052 3.546487 5.274324 5.961686 6.008800 36 H 5.860789 5.117287 7.386903 7.831301 7.025733 37 H 5.734813 6.353200 3.950333 3.879689 3.871351 38 H 3.445893 2.177864 8.551215 9.500981 8.697729 39 O 5.222131 5.781185 2.834950 4.076738 3.207429 40 H 6.152134 6.716270 3.063833 4.186644 3.400737 41 O 5.409455 7.045745 2.785347 3.140920 4.042855 42 H 5.063203 6.961609 3.585895 3.871941 4.859285 16 17 18 19 20 16 C 0.000000 17 C 2.400475 0.000000 18 C 1.389008 1.388889 0.000000 19 H 2.142211 3.854143 3.385642 0.000000 20 H 3.852336 2.140478 3.383717 4.275029 0.000000 21 H 1.083610 3.383308 2.145686 2.465908 4.935910 22 H 3.383917 1.083609 2.146502 4.937727 2.463189 23 H 2.148894 2.148521 1.083242 4.280639 4.278535 24 H 8.887539 7.832685 8.838381 8.260373 6.067343 25 H 8.786588 7.652325 8.605812 8.469175 6.204943 26 C 9.007096 8.686614 9.350100 7.902130 7.234115 27 C 9.421318 8.784197 9.557603 8.628704 7.333526 28 H 6.113056 5.660422 5.766602 6.907858 6.180038 29 H 8.086628 7.194966 7.909104 8.002580 6.304576 30 H 4.076126 3.886611 4.315770 3.718380 3.335224 31 H 9.648160 9.522637 10.086635 8.434302 8.175442 32 H 9.312859 8.919512 9.657898 8.116067 7.286352 33 H 9.475579 8.926572 9.608198 8.781681 7.687881 34 H 7.405551 7.451550 7.866417 6.354991 6.448713 35 H 7.142828 7.181855 7.686377 5.797459 5.881973 36 H 7.936184 7.137139 7.599831 8.353056 6.948929 37 H 3.757348 3.748397 3.689077 4.438661 4.422392 38 H 10.451988 9.722769 10.554524 9.646777 8.175789 39 O 5.217547 4.567634 5.420926 4.381268 2.805998 40 H 5.258432 4.654644 5.455810 4.485453 3.076872 41 O 4.506095 5.179180 5.370144 2.727337 4.364801 42 H 5.245617 6.015495 6.178516 3.305148 5.134932 21 22 23 24 25 21 H 0.000000 22 H 4.280248 0.000000 23 H 2.474464 2.475358 0.000000 24 H 9.811450 8.048447 9.728638 0.000000 25 H 9.671131 7.761581 9.373640 1.755194 0.000000 26 C 9.729005 9.192186 10.286097 2.818047 3.435458 27 C 10.200225 9.127626 10.420225 2.168721 2.222266 28 H 6.526963 5.750680 5.936660 7.420326 6.153323 29 H 8.835739 7.330187 8.541394 3.702776 2.151153 30 H 4.853373 4.565478 5.206818 5.131402 4.917729 31 H 10.291119 10.077937 11.011440 3.840919 4.311861 32 H 10.079729 9.421745 10.639221 2.692681 3.823675 33 H 10.192122 9.263527 10.407553 3.060738 2.485878 34 H 8.000042 8.073282 8.745690 4.055954 4.046134 35 H 7.812549 7.873885 8.680190 3.830978 4.511451 36 H 8.520686 7.147423 7.952829 6.077781 4.495857 37 H 4.243354 4.226982 4.133334 7.055371 6.313743 38 H 11.252555 10.016709 11.418283 2.443403 2.671135 39 O 6.163636 5.161787 6.466781 5.481581 6.356338 40 H 6.170330 5.234452 6.466862 6.372411 7.268158 41 O 5.097059 6.131623 6.416057 7.018637 7.772623 42 H 5.759090 6.972397 7.220250 6.945952 7.780317 26 27 28 29 30 26 C 0.000000 27 C 1.532017 0.000000 28 H 7.613451 7.157348 0.000000 29 H 4.223368 3.220778 4.267306 0.000000 30 H 5.109025 5.374254 4.297473 4.292698 0.000000 31 H 1.089275 2.185284 8.112283 4.843534 5.807713 32 H 1.092135 2.156564 8.441731 5.012692 5.573843 33 H 2.161175 1.093253 6.586782 2.712466 5.402996 34 H 2.188089 2.913867 6.010717 3.750291 3.590202 35 H 2.240662 3.437267 7.118522 4.877852 3.662272 36 H 6.447288 5.590177 2.473418 2.447819 4.953104 37 H 7.090541 7.076985 2.477350 4.943002 2.485937 38 H 2.187845 1.089464 8.085137 3.969013 6.423233 39 O 6.217866 6.780030 8.041230 7.044442 4.037409 40 H 7.142331 7.727447 8.715968 7.954686 4.788948 41 O 6.664537 7.626939 8.315134 7.980834 4.161203 42 H 6.252938 7.360561 8.629937 8.026962 4.445018 31 32 33 34 35 31 H 0.000000 32 H 1.759219 0.000000 33 H 2.467468 3.054529 0.000000 34 H 2.435104 3.058836 2.814365 0.000000 35 H 2.745394 2.457317 3.864476 1.766933 0.000000 36 H 6.924781 7.321855 4.891786 5.379832 6.701192 37 H 7.665099 7.748415 6.786538 5.303704 5.911972 38 H 2.606745 2.462806 1.761471 3.926990 4.308873 39 O 7.099675 5.923851 7.420768 5.899618 4.633891 40 H 8.006053 6.803982 8.379727 6.814139 5.511433 41 O 7.242155 6.536435 8.086459 5.768809 4.520283 42 H 6.723817 6.100978 7.828573 5.418516 4.078436 36 37 38 39 40 36 H 0.000000 37 H 4.286078 0.000000 38 H 6.334187 8.123264 0.000000 39 O 8.403758 6.121544 7.514048 0.000000 40 H 9.222529 6.698687 8.439870 0.959927 0.000000 41 O 9.085934 6.041665 8.494815 2.684307 2.802189 42 H 9.259228 6.440521 8.201779 3.243805 3.478477 41 42 41 O 0.000000 42 H 0.959552 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3574415 0.1878893 0.1377634 Leave Link 202 at Wed Feb 28 13:02:19 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1976.3520987295 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030340565 Hartrees. Nuclear repulsion after empirical dispersion term = 1976.3490646731 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3639 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 404.377 Ang**2 GePol: Cavity volume = 507.693 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154536986 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1976.3336109745 Hartrees. Leave Link 301 at Wed Feb 28 13:02:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43710 LenP2D= 94056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 13:02:22 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 13:02:23 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000030 0.000049 -0.000031 Rot= 1.000000 -0.000008 0.000005 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46576551615 Leave Link 401 at Wed Feb 28 13:02:31 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1566 596. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-14 for 2502 2399. E= -1478.98323063476 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98323063476 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=1.90D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -1478.98325992671 Delta-E= -0.000029291955 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98325992671 IErMin= 2 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-01 0.108D+01 Coeff: -0.783D-01 0.108D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=3.10D-04 DE=-2.93D-05 OVMax= 3.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 1.13D+00 E= -1478.98326115602 Delta-E= -0.000001229312 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98326115602 IErMin= 2 ErrMin= 2.15D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 7.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.499D+00 0.565D+00 Coeff: -0.633D-01 0.499D+00 0.565D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.79D-04 DE=-1.23D-06 OVMax= 1.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.13D+00 8.14D-01 E= -1478.98326158248 Delta-E= -0.000000426456 Rises=F Damp=F DIIS: error= 6.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98326158248 IErMin= 4 ErrMin= 6.72D-06 ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.318D-01 0.236D+00 0.745D+00 Coeff: -0.129D-01 0.318D-01 0.236D+00 0.745D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=4.00D-05 DE=-4.26D-07 OVMax= 6.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.13D+00 8.77D-01 8.79D-01 E= -1478.98326163035 Delta-E= -0.000000047871 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98326163035 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-03-0.407D-01 0.415D-01 0.327D+00 0.672D+00 Coeff: 0.929D-03-0.407D-01 0.415D-01 0.327D+00 0.672D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.38D-05 DE=-4.79D-08 OVMax= 2.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.13D+00 9.05D-01 9.79D-01 8.96D-01 E= -1478.98326163640 Delta-E= -0.000000006048 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98326163640 IErMin= 6 ErrMin= 4.59D-07 ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.216D-01-0.151D-02 0.794D-01 0.288D+00 0.654D+00 Coeff: 0.157D-02-0.216D-01-0.151D-02 0.794D-01 0.288D+00 0.654D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=3.31D-06 DE=-6.05D-09 OVMax= 6.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.13D+00 9.09D-01 9.81D-01 9.84D-01 CP: 1.05D+00 E= -1478.98326163708 Delta-E= -0.000000000679 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98326163708 IErMin= 7 ErrMin= 2.38D-07 ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 5.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.354D-02-0.532D-02-0.933D-02 0.297D-01 0.256D+00 Coeff-Com: 0.732D+00 Coeff: 0.495D-03-0.354D-02-0.532D-02-0.933D-02 0.297D-01 0.256D+00 Coeff: 0.732D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=2.44D-06 DE=-6.79D-10 OVMax= 3.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.13D+00 9.10D-01 9.91D-01 1.00D+00 CP: 1.20D+00 1.06D+00 E= -1478.98326163699 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98326163708 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 6.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-05 0.171D-02-0.196D-02-0.169D-01-0.321D-01 0.133D-01 Coeff-Com: 0.344D+00 0.692D+00 Coeff: -0.779D-05 0.171D-02-0.196D-02-0.169D-01-0.321D-01 0.133D-01 Coeff: 0.344D+00 0.692D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.77D-07 DE= 8.46D-11 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.30D-09 CP: 1.00D+00 1.13D+00 9.10D-01 9.92D-01 1.02D+00 CP: 1.24D+00 1.18D+00 9.65D-01 E= -1478.98326163705 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1478.98326163708 IErMin= 9 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-13 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04 0.101D-02-0.133D-03-0.539D-02-0.152D-01-0.214D-01 Coeff-Com: 0.565D-01 0.266D+00 0.718D+00 Coeff: -0.497D-04 0.101D-02-0.133D-03-0.539D-02-0.152D-01-0.214D-01 Coeff: 0.565D-01 0.266D+00 0.718D+00 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.73D-07 DE=-5.96D-11 OVMax= 3.44D-07 Error on total polarization charges = 0.00863 SCF Done: E(RM062X) = -1478.98326164 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473692760777D+03 PE=-7.432937528269D+03 EE= 2.503927894880D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 11838.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48687212D+02 Leave Link 801 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 13:19:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 13:19:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43710 LenP2D= 94056. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 13:19:27 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 13:19:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 13:23:47 2018, MaxMem= 3087007744 cpu: 3115.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.31741650D+00-1.10349799D+00 3.40878740D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001139596 0.001845410 -0.000732153 2 6 -0.000332082 0.000205765 -0.000165210 3 6 -0.000266748 0.000173184 -0.000278771 4 6 -0.000247236 0.000078516 0.000010971 5 6 -0.000092606 0.000017909 -0.000279625 6 6 -0.000092268 -0.000042217 0.000014349 7 6 -0.000008576 -0.000070471 -0.000115536 8 8 0.000705876 -0.000455251 0.000754343 9 14 0.001080761 -0.000675106 0.000548304 10 1 0.000204088 -0.000232312 0.000171264 11 6 -0.000775190 0.000889582 -0.000793284 12 6 -0.000025277 -0.000253449 0.000230598 13 6 0.000201810 -0.000132520 0.000065917 14 6 0.000124289 -0.000073835 0.000028401 15 6 0.000121286 -0.000065317 0.000021969 16 6 -0.000009280 0.000033166 -0.000038324 17 6 -0.000018491 0.000040236 -0.000047003 18 6 -0.000077677 0.000086682 -0.000077512 19 1 0.000014885 -0.000010119 0.000005944 20 1 0.000014924 -0.000009886 0.000004914 21 1 -0.000004093 0.000005917 -0.000005175 22 1 -0.000005716 0.000006372 -0.000006846 23 1 -0.000014072 0.000013399 -0.000010544 24 1 0.000031166 -0.000021986 -0.000001643 25 1 0.000010449 -0.000018292 0.000027566 26 6 -0.000422769 0.000173935 -0.000045359 27 6 -0.000416458 -0.000409494 0.000528326 28 1 0.000009539 -0.000014761 -0.000009775 29 1 -0.000025923 0.000019467 -0.000031838 30 1 -0.000024478 0.000003096 0.000018103 31 1 -0.000076480 -0.000012767 0.000009899 32 1 0.000033172 0.000026000 -0.000025659 33 1 -0.000090742 -0.000064066 0.000067632 34 1 -0.000170542 0.000005017 -0.000016620 35 1 -0.000119431 0.000130345 -0.000158180 36 1 -0.000000915 -0.000003497 -0.000033663 37 1 -0.000004119 -0.000010703 0.000010187 38 1 0.000006514 -0.000075548 0.000073173 39 8 0.001014703 -0.000606760 0.000177408 40 1 0.000052519 -0.000021525 -0.000007652 41 8 0.000783829 -0.000418038 0.000121069 42 1 0.000050953 -0.000056076 -0.000009960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845410 RMS 0.000340176 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 13:23:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 300 Point Number: 25 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.993061 -0.388681 -1.054360 2 6 1.876831 -0.463595 0.737731 3 6 3.036064 -0.555078 1.510236 4 6 0.622896 -0.469800 1.348441 5 6 2.939467 -0.636589 2.890645 6 6 0.540474 -0.542598 2.731439 7 6 1.692230 -0.622736 3.501217 8 8 -0.678252 -0.470784 -1.388176 9 14 -1.971177 0.417942 -1.445025 10 1 1.175331 0.603432 -1.575317 11 6 1.822970 -2.006916 -1.859331 12 6 3.712440 -0.077658 -1.589267 13 6 -2.585704 0.973876 0.252832 14 6 -3.520189 0.230538 0.979543 15 6 -2.044644 2.104995 0.872511 16 6 -3.894362 0.592960 2.268245 17 6 -2.409841 2.476285 2.160690 18 6 -3.336776 1.717339 2.863403 19 1 -3.968816 -0.643670 0.520599 20 1 -1.323816 2.709522 0.330992 21 1 -4.624741 0.002091 2.808273 22 1 -1.975247 3.358250 2.616181 23 1 -3.627872 2.004419 3.866529 24 1 3.640208 0.597014 -2.445414 25 1 4.322876 0.418471 -0.838308 26 6 3.066623 -2.145269 -2.749181 27 6 4.232070 -1.449388 -2.038859 28 1 1.620292 -0.677291 4.580062 29 1 4.015815 -0.564390 1.050384 30 1 -0.262347 -0.427638 0.724986 31 1 3.282702 -3.193695 -2.950757 32 1 2.883531 -1.657225 -3.708893 33 1 4.535750 -2.036248 -1.167897 34 1 1.815417 -2.749371 -1.058832 35 1 0.861580 -2.039130 -2.365663 36 1 3.839248 -0.705951 3.487720 37 1 -0.433875 -0.533731 3.202728 38 1 5.102218 -1.345861 -2.686205 39 8 -1.701055 1.821183 -2.303808 40 1 -2.490819 2.333694 -2.491064 41 8 -3.310217 -0.318197 -2.105936 42 1 -3.095376 -1.088784 -2.635820 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 2.78723 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. Point Number 26 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 13:23:48 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.991160 -0.385513 -1.055548 2 6 0 1.875118 -0.462516 0.736806 3 6 0 3.034683 -0.554151 1.508764 4 6 0 0.621633 -0.469393 1.348532 5 6 0 2.938999 -0.636487 2.889187 6 6 0 0.540021 -0.542841 2.731528 7 6 0 1.692210 -0.623123 3.500620 8 8 0 -0.675663 -0.472457 -1.385248 9 14 0 -1.968693 0.416381 -1.443761 10 1 0 1.175053 0.606192 -1.574127 11 6 0 1.818401 -2.002351 -1.863504 12 6 0 3.712294 -0.078635 -1.588190 13 6 0 -2.584613 0.973161 0.253210 14 6 0 -3.519507 0.230118 0.979705 15 6 0 -2.043987 2.104621 0.872636 16 6 0 -3.894407 0.593126 2.268035 17 6 0 -2.409941 2.476494 2.160429 18 6 0 -3.337196 1.717800 2.862982 19 1 0 -3.967777 -0.644379 0.520965 20 1 0 -1.322787 2.708863 0.331295 21 1 0 -4.625043 0.002468 2.807938 22 1 0 -1.975647 3.358697 2.615737 23 1 0 -3.628854 2.005331 3.865815 24 1 0 3.642970 0.595367 -2.445202 25 1 0 4.322796 0.416953 -0.836884 26 6 0 3.064428 -2.144465 -2.749419 27 6 0 4.229819 -1.451789 -2.035882 28 1 0 1.620971 -0.678301 4.579480 29 1 0 4.014179 -0.563088 1.048446 30 1 0 -0.264053 -0.427438 0.725884 31 1 0 3.277863 -3.193653 -2.950176 32 1 0 2.885769 -1.655925 -3.709840 33 1 0 4.529181 -2.039575 -1.163863 34 1 0 1.803864 -2.746263 -1.063945 35 1 0 0.858417 -2.029453 -2.373642 36 1 0 3.839232 -0.706144 3.485541 37 1 0 -0.434090 -0.534464 3.203347 38 1 0 5.102304 -1.350817 -2.680624 39 8 0 -1.697032 1.818804 -2.303129 40 1 0 -2.486303 2.331676 -2.491631 41 8 0 -3.307025 -0.320027 -2.105512 42 1 0 -3.092142 -1.090989 -2.634969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797756 0.000000 3 C 2.773639 1.396033 0.000000 4 C 2.768075 1.394805 2.419849 0.000000 5 C 4.064765 2.407250 1.386183 2.787781 0.000000 6 C 4.058633 2.401636 2.778241 1.387348 2.405976 7 C 4.572143 2.774512 2.403015 2.408579 1.388708 8 O 2.688532 3.318086 4.706234 3.025977 5.600310 9 Si 4.058840 4.505798 5.890086 3.910407 6.630868 10 H 1.385076 2.640576 3.782702 3.163083 4.957512 11 C 1.815710 3.022569 3.866370 3.754915 5.070443 12 C 1.827617 2.988007 3.205681 4.281263 4.577782 13 C 4.949398 4.710014 5.956978 3.682486 6.328477 14 C 5.906666 5.444329 6.622114 4.215968 6.790392 15 C 5.118698 4.687006 5.767722 3.735981 6.034094 16 C 6.829629 6.061886 7.064349 4.729593 6.970883 17 C 6.156564 5.387598 6.265254 4.304401 6.231604 18 C 6.940474 6.036772 6.899023 4.769664 6.703281 19 H 6.169387 5.849708 7.072365 4.666709 7.301513 20 H 4.741386 4.522021 5.569671 3.862233 5.991410 21 H 7.671453 6.837974 7.789036 5.466272 7.591416 22 H 6.575181 5.741119 6.452843 4.796451 6.339559 23 H 7.843501 6.795195 7.517271 5.525180 7.146306 24 H 2.371021 3.790725 4.162361 4.965341 5.519850 25 H 2.475539 3.039917 2.846812 4.388651 4.111962 26 C 2.667399 4.049343 4.545558 5.056314 5.838117 27 C 2.666382 3.769758 3.846897 5.043646 5.156282 28 H 5.654759 3.857110 3.382794 3.388413 2.143836 29 H 2.924197 2.163982 1.082305 3.407081 2.133009 30 H 2.874238 2.139487 3.392731 1.083462 3.870804 31 H 3.623654 4.797982 5.187316 5.740735 6.383736 32 H 3.075636 4.713629 5.335720 5.667565 6.677518 33 H 3.031370 3.625426 3.403372 4.903727 4.574337 34 H 2.368183 2.909172 3.597097 3.521627 4.622439 35 H 2.392283 3.628203 4.688894 4.042825 5.828082 36 H 4.913214 3.387130 2.139638 3.869859 1.082087 37 H 4.903286 3.379563 3.860621 2.135211 3.389223 38 H 3.640316 4.783579 4.739271 6.089943 6.017719 39 O 4.474174 5.215926 6.523080 4.893535 7.381151 40 H 5.430757 6.103466 7.403542 5.679093 8.197383 41 O 5.401618 5.912164 7.303086 5.233266 8.003747 42 H 5.369565 6.036350 7.415977 5.481495 8.191309 6 7 8 9 10 6 C 0.000000 7 C 1.387619 0.000000 8 O 4.293097 5.431503 0.000000 9 Si 4.964553 6.239366 1.570154 0.000000 10 H 4.501356 5.247068 2.150420 3.152168 0.000000 11 C 4.987860 5.540038 2.964736 4.513151 2.702246 12 C 5.379476 5.502107 4.410266 5.704342 2.628075 13 C 4.266575 5.602233 2.901456 1.889199 4.196298 14 C 4.488443 5.851925 3.764846 2.883211 5.357461 15 C 4.140245 5.320344 3.689401 2.867319 4.312094 16 C 4.601022 5.848831 4.984201 4.185337 6.360960 17 C 4.259673 5.313321 4.927053 4.174799 5.504282 18 C 4.490054 5.584034 5.470689 4.702608 6.425263 19 H 5.021668 6.396425 3.808047 2.996948 5.692279 20 H 4.450252 5.498814 3.672340 2.970436 3.780352 21 H 5.194332 6.385833 5.779789 5.030354 7.294387 22 H 4.643704 5.485535 5.689954 5.013661 5.920993 23 H 5.015905 5.946080 6.514171 5.785541 7.391081 24 H 6.141852 6.375185 4.573220 5.703130 2.617156 25 H 5.288115 5.178386 5.106500 6.320692 3.238461 26 C 6.243286 6.577267 4.317969 5.796118 3.537960 27 C 6.096638 6.146462 5.044419 6.500940 3.712156 28 H 2.145164 1.082617 6.394910 7.096721 6.302035 29 H 3.860434 3.377618 5.284477 6.554786 4.038037 30 H 2.163900 3.400650 2.151354 2.885340 2.903355 31 H 6.841370 7.122828 5.048195 6.544309 4.555671 32 H 6.944978 7.381192 4.414535 5.744160 3.550351 33 H 5.773014 5.640225 5.440153 6.952153 4.291687 34 H 4.567055 5.035419 3.379569 4.937486 3.448861 35 H 5.326739 6.097534 2.398866 3.852186 2.772383 36 H 3.388215 2.148679 6.645560 7.700005 5.866884 37 H 1.082394 2.148810 4.595368 4.985452 5.168627 38 H 7.124509 7.096904 5.986185 7.392687 4.525209 39 O 5.994126 7.150768 2.671250 1.667064 3.201678 40 H 6.686020 7.880221 3.516484 2.243726 4.150257 41 O 6.184364 7.517508 2.732413 1.664735 4.607523 42 H 6.503259 7.794510 2.789939 2.225597 4.713254 11 12 13 14 15 11 C 0.000000 12 C 2.713543 0.000000 13 C 5.720200 6.644402 0.000000 14 C 6.446784 7.680388 1.397832 0.000000 15 C 6.266716 6.630011 1.398631 2.387967 0.000000 16 C 7.512809 8.554744 2.433003 1.390007 2.766914 17 C 7.357375 7.619881 2.434749 2.769738 1.389468 18 C 7.922082 8.528507 2.816341 2.406900 2.404891 19 H 6.403877 7.984491 2.145057 1.084497 3.373669 20 H 6.072869 6.066845 2.147315 3.374935 1.085489 21 H 8.207292 9.425694 3.410605 2.148597 3.850493 22 H 7.949795 7.863900 3.412207 3.853324 2.148436 23 H 8.863362 9.379847 3.899580 3.390127 3.388330 24 H 3.227315 1.092499 6.797570 7.947608 6.754804 25 H 3.630287 1.087557 7.014983 8.052119 6.804896 26 C 1.535456 2.456794 7.116674 7.930524 7.567689 27 C 2.479470 1.534214 7.586621 8.483787 7.776128 28 H 6.580587 6.540136 6.255468 6.340987 5.909083 29 H 3.920762 2.697717 6.821769 7.575641 6.621855 30 H 3.677213 4.613886 2.751381 3.330883 3.098552 31 H 2.174876 3.427401 7.873541 8.565653 8.426606 32 H 2.160612 2.769908 7.248651 8.159446 7.709947 33 H 2.799859 2.166251 7.854346 8.632947 8.032946 34 H 1.092204 3.321623 5.901504 6.432234 6.487479 35 H 1.087449 3.545031 5.269772 5.959599 6.004401 36 H 5.863122 5.113964 7.384702 7.829869 7.024239 37 H 5.735974 6.352882 3.949809 3.879300 3.871531 38 H 3.446186 2.178069 8.549675 9.499104 8.696848 39 O 5.210832 5.776870 2.835099 4.077050 3.207422 40 H 6.140750 6.711811 3.064210 4.187389 3.400807 41 O 5.399887 7.042495 2.785280 3.141078 4.042716 42 H 5.053630 6.958517 3.586068 3.872188 4.859409 16 17 18 19 20 16 C 0.000000 17 C 2.400478 0.000000 18 C 1.389006 1.388884 0.000000 19 H 2.142208 3.854159 3.385641 0.000000 20 H 3.852341 2.140474 3.383709 4.275064 0.000000 21 H 1.083605 3.383304 2.145680 2.465898 4.935912 22 H 3.383921 1.083605 2.146507 4.937739 2.463165 23 H 2.148893 2.148507 1.083241 4.280637 4.278519 24 H 8.889695 7.835063 8.840781 8.261876 6.069147 25 H 8.786011 7.652146 8.605620 8.467809 6.204039 26 C 9.005256 8.684963 9.348633 7.899214 7.231407 27 C 9.418515 8.782189 9.555359 8.624961 7.331165 28 H 6.113813 5.661518 5.768109 6.907011 6.179455 29 H 8.085170 7.193392 7.908079 7.999780 6.301046 30 H 4.074218 3.885302 4.314330 3.715727 3.333617 31 H 9.644215 9.519451 10.083361 8.428933 8.171519 32 H 9.314720 8.920846 9.659674 8.117514 7.286569 33 H 9.469207 8.921727 9.602773 8.774025 7.683013 34 H 7.397561 7.445128 7.859969 6.343635 6.440578 35 H 7.142298 7.179381 7.685525 5.795630 5.875880 36 H 7.935969 7.137035 7.600277 8.351163 6.946796 37 H 3.757667 3.749337 3.690063 4.437815 4.422401 38 H 10.450308 9.722033 10.553347 9.644459 8.175234 39 O 5.217882 4.567729 5.421167 4.381673 2.805790 40 H 5.259252 4.654940 5.456441 4.486357 3.076516 41 O 4.506304 5.179145 5.370250 2.727668 4.364562 42 H 5.245887 6.015661 6.178740 3.305468 5.134999 21 22 23 24 25 21 H 0.000000 22 H 4.280247 0.000000 23 H 2.474461 2.475356 0.000000 24 H 9.813616 8.050960 9.731206 0.000000 25 H 9.670592 7.761755 9.373743 1.755188 0.000000 26 C 9.727359 9.190868 10.285045 2.816724 3.435425 27 C 10.197354 9.126124 10.418274 2.168590 2.222260 28 H 6.527979 5.752331 5.939012 7.420032 6.151133 29 H 8.834695 7.329040 8.541095 3.699377 2.147136 30 H 4.851598 4.564638 5.205710 5.134857 4.918783 31 H 10.287224 10.075318 11.008628 3.839918 4.312119 32 H 10.081865 9.422989 10.641224 2.690906 3.823055 33 H 10.185527 9.259563 10.402522 3.061065 2.486773 34 H 7.992362 8.068166 8.740401 4.056682 4.050002 35 H 7.813181 7.871339 8.680201 3.827341 4.510926 36 H 8.520871 7.147889 7.954182 6.075045 4.492053 37 H 4.243670 4.228284 4.134723 7.057269 6.313211 38 H 11.250643 10.016404 11.417210 2.443913 2.670584 39 O 6.164035 5.161796 6.467039 5.480202 6.352433 40 H 6.171292 5.234572 6.467537 6.370629 7.264171 41 O 5.097368 6.131539 6.416198 7.018246 7.769603 42 H 5.759399 6.972531 7.220488 6.945613 7.777424 26 27 28 29 30 26 C 0.000000 27 C 1.532015 0.000000 28 H 7.612224 7.153138 0.000000 29 H 4.222151 3.217043 4.267191 0.000000 30 H 5.109276 5.373224 4.297261 4.292519 0.000000 31 H 1.089336 2.185462 8.109747 4.842624 5.806077 32 H 1.092245 2.156450 8.442055 5.010877 5.577294 33 H 2.161131 1.093402 6.580026 2.709161 5.398632 34 H 2.189065 2.916433 6.013166 3.756853 3.585627 35 H 2.240742 3.437169 7.124114 4.880548 3.665167 36 H 6.445450 5.585218 2.473491 2.447551 4.952811 37 H 7.089934 7.074112 2.477440 4.942825 2.485597 38 H 2.188046 1.089549 8.079669 3.963646 6.422983 39 O 6.211134 6.774641 8.038345 7.037358 4.034099 40 H 7.135328 7.721956 8.713797 7.947834 4.785761 41 O 6.658724 7.621663 8.312798 7.975372 4.157886 42 H 6.247101 7.355284 8.627400 8.021598 4.442265 31 32 33 34 35 31 H 0.000000 32 H 1.759385 0.000000 33 H 2.467510 3.054503 0.000000 34 H 2.435302 3.059430 2.817223 0.000000 35 H 2.746174 2.456646 3.864994 1.767199 0.000000 36 H 6.922521 7.320156 4.885799 5.385410 6.705702 37 H 7.662619 7.750568 6.780262 5.301913 5.916788 38 H 2.607161 2.462804 1.761652 3.929455 4.308754 39 O 7.091754 5.920696 7.412877 5.884870 4.619997 40 H 7.997820 6.800305 8.371846 6.799212 5.497319 41 O 7.234081 6.535227 8.077727 5.752623 4.510536 42 H 6.715468 6.099994 7.819753 5.401752 4.068897 36 37 38 39 40 36 H 0.000000 37 H 4.286069 0.000000 38 H 6.327128 8.120296 0.000000 39 O 8.398470 6.119982 7.511323 0.000000 40 H 9.217772 6.697694 8.437026 0.959957 0.000000 41 O 9.081737 6.040176 8.491766 2.684349 2.802535 42 H 9.254875 6.439014 8.198691 3.243971 3.478826 41 42 41 O 0.000000 42 H 0.959626 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3576702 0.1880543 0.1378794 Leave Link 202 at Wed Feb 28 13:23:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1976.8635849321 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030353049 Hartrees. Nuclear repulsion after empirical dispersion term = 1976.8605496272 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3641 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 404.246 Ang**2 GePol: Cavity volume = 507.573 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154520141 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1976.8450976131 Hartrees. Leave Link 301 at Wed Feb 28 13:23:49 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43720 LenP2D= 94080. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 13:23:52 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 13:23:52 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000077 -0.000009 -0.000020 Rot= 1.000000 -0.000005 0.000004 0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46560994296 Leave Link 401 at Wed Feb 28 13:24:00 2018, MaxMem= 3087007744 cpu: 95.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2839. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 1664 1103. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-15 for 2475 2400. E= -1478.98333392565 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98333392565 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.19D-03 OVMax= 9.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 E= -1478.98335883953 Delta-E= -0.000024913882 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98335883953 IErMin= 2 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-01 0.108D+01 Coeff: -0.805D-01 0.108D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.56D-04 DE=-2.49D-05 OVMax= 2.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.11D+00 E= -1478.98335976857 Delta-E= -0.000000929041 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98335976857 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 6.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.493D+00 0.569D+00 Coeff: -0.620D-01 0.493D+00 0.569D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=1.07D-04 DE=-9.29D-07 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 1.12D+00 7.76D-01 E= -1478.98336014361 Delta-E= -0.000000375044 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98336014361 IErMin= 4 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.234D-01 0.196D+00 0.791D+00 Coeff: -0.107D-01 0.234D-01 0.196D+00 0.791D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=2.88D-05 DE=-3.75D-07 OVMax= 5.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 1.13D+00 8.39D-01 9.39D-01 E= -1478.98336016806 Delta-E= -0.000000024443 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98336016806 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.385D-01 0.457D-01 0.411D+00 0.581D+00 Coeff: 0.651D-03-0.385D-01 0.457D-01 0.411D+00 0.581D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=1.68D-05 DE=-2.44D-08 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.39D-08 CP: 1.00D+00 1.13D+00 8.49D-01 1.06D+00 8.17D-01 E= -1478.98336017397 Delta-E= -0.000000005913 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98336017397 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.163D-01-0.966D-03 0.722D-01 0.208D+00 0.736D+00 Coeff: 0.118D-02-0.163D-01-0.966D-03 0.722D-01 0.208D+00 0.736D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=1.95D-06 DE=-5.91D-09 OVMax= 4.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.13D+00 8.56D-01 1.07D+00 8.61D-01 CP: 9.65D-01 E= -1478.98336017413 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98336017413 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-03-0.340D-02-0.429D-02-0.665D-02 0.367D-01 0.303D+00 Coeff-Com: 0.675D+00 Coeff: 0.434D-03-0.340D-02-0.429D-02-0.665D-02 0.367D-01 0.303D+00 Coeff: 0.675D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.87D-06 DE=-1.59D-10 OVMax= 2.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.53D-09 CP: 1.00D+00 1.13D+00 8.56D-01 1.08D+00 8.71D-01 CP: 1.07D+00 9.56D-01 E= -1478.98336017407 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 8.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98336017413 IErMin= 8 ErrMin= 8.17D-08 ErrMax= 8.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-04 0.173D-02-0.201D-02-0.187D-01-0.228D-01 0.334D-02 Coeff-Com: 0.325D+00 0.714D+00 Coeff: -0.263D-04 0.173D-02-0.201D-02-0.187D-01-0.228D-01 0.334D-02 Coeff: 0.325D+00 0.714D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=7.63D-09 MaxDP=4.44D-07 DE= 5.87D-11 OVMax= 8.54D-07 Error on total polarization charges = 0.00864 SCF Done: E(RM062X) = -1478.98336017 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0036 KE= 1.473693168724D+03 PE=-7.433962546259D+03 EE= 2.504440919748D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.70 (included in total energy above) Leave Link 502 at Wed Feb 28 13:38:59 2018, MaxMem= 3087007744 cpu: 10724.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 13:39:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49582897D+02 Leave Link 801 at Wed Feb 28 13:39:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 13:39:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 13:39:00 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 13:39:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 13:39:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43720 LenP2D= 94080. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 13:39:23 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 13:39:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 13:43:44 2018, MaxMem= 3087007744 cpu: 3125.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.30145638D+00-1.09539856D+00 3.35170688D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000650354 0.000737578 -0.000290773 2 6 -0.000344865 0.000218256 -0.000186091 3 6 -0.000246560 0.000167491 -0.000282322 4 6 -0.000237478 0.000072679 0.000023733 5 6 -0.000085303 0.000014924 -0.000270600 6 6 -0.000075245 -0.000047750 0.000017609 7 6 -0.000000260 -0.000076753 -0.000110008 8 8 0.000502816 -0.000353692 0.000727217 9 14 0.001171405 -0.000773343 0.000564933 10 1 -0.000150345 0.000638007 -0.000267543 11 6 -0.000998113 0.000779310 -0.000768216 12 6 -0.000093503 -0.000092258 0.000183228 13 6 0.000197997 -0.000119054 0.000070977 14 6 0.000130678 -0.000074662 0.000030637 15 6 0.000125050 -0.000070858 0.000028450 16 6 -0.000008121 0.000032545 -0.000044767 17 6 -0.000016580 0.000041926 -0.000050673 18 6 -0.000081780 0.000090859 -0.000081190 19 1 0.000013951 -0.000008005 0.000002719 20 1 0.000013051 -0.000007659 0.000003569 21 1 -0.000004398 0.000004560 -0.000004840 22 1 -0.000005181 0.000005941 -0.000004731 23 1 -0.000013311 0.000011483 -0.000010588 24 1 0.000028140 -0.000038374 0.000018162 25 1 -0.000021643 -0.000013964 0.000003026 26 6 -0.000420249 0.000132147 -0.000058497 27 6 -0.000449597 -0.000475333 0.000595431 28 1 0.000009775 -0.000012144 -0.000007781 29 1 -0.000019569 0.000014907 -0.000016234 30 1 -0.000019485 0.000001399 0.000003394 31 1 -0.000055559 0.000036326 0.000006715 32 1 0.000033046 -0.000014422 0.000035923 33 1 -0.000097895 0.000007168 0.000009015 34 1 -0.000125687 0.000191302 -0.000215354 35 1 0.000150009 0.000103721 0.000008516 36 1 -0.000001079 -0.000000528 -0.000026854 37 1 0.000000039 -0.000008972 0.000005575 38 1 -0.000043652 -0.000061279 0.000102385 39 8 0.000986084 -0.000543444 0.000150415 40 1 0.000079189 -0.000031236 -0.000002086 41 8 0.000781803 -0.000493961 0.000070286 42 1 0.000042779 0.000015164 0.000037231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171405 RMS 0.000295175 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 13:43:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 300 Point Number: 26 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.991160 -0.385513 -1.055548 2 6 1.875118 -0.462516 0.736806 3 6 3.034683 -0.554151 1.508764 4 6 0.621633 -0.469393 1.348532 5 6 2.938999 -0.636487 2.889187 6 6 0.540021 -0.542841 2.731528 7 6 1.692210 -0.623123 3.500620 8 8 -0.675663 -0.472457 -1.385248 9 14 -1.968693 0.416381 -1.443761 10 1 1.175053 0.606192 -1.574127 11 6 1.818401 -2.002351 -1.863504 12 6 3.712294 -0.078635 -1.588190 13 6 -2.584613 0.973161 0.253210 14 6 -3.519507 0.230118 0.979705 15 6 -2.043987 2.104621 0.872636 16 6 -3.894407 0.593126 2.268035 17 6 -2.409941 2.476494 2.160429 18 6 -3.337196 1.717800 2.862982 19 1 -3.967777 -0.644379 0.520965 20 1 -1.322787 2.708863 0.331295 21 1 -4.625043 0.002468 2.807938 22 1 -1.975647 3.358697 2.615737 23 1 -3.628854 2.005331 3.865815 24 1 3.642970 0.595367 -2.445202 25 1 4.322796 0.416953 -0.836884 26 6 3.064428 -2.144465 -2.749419 27 6 4.229819 -1.451789 -2.035882 28 1 1.620971 -0.678301 4.579480 29 1 4.014179 -0.563088 1.048446 30 1 -0.264053 -0.427438 0.725884 31 1 3.277863 -3.193653 -2.950176 32 1 2.885769 -1.655925 -3.709840 33 1 4.529181 -2.039575 -1.163863 34 1 1.803864 -2.746263 -1.063945 35 1 0.858417 -2.029453 -2.373642 36 1 3.839232 -0.706144 3.485541 37 1 -0.434090 -0.534464 3.203347 38 1 5.102304 -1.350817 -2.680624 39 8 -1.697032 1.818804 -2.303129 40 1 -2.486303 2.331676 -2.491631 41 8 -3.307025 -0.320027 -2.105512 42 1 -3.092142 -1.090989 -2.634969 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11129 NET REACTION COORDINATE UP TO THIS POINT = 2.89852 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. Point Number 27 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 13:43:46 2018, MaxMem= 3087007744 cpu: 6.2 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.989163 -0.383124 -1.056609 2 6 0 1.873244 -0.461394 0.735888 3 6 0 3.033350 -0.553234 1.507232 4 6 0 0.620329 -0.469017 1.348659 5 6 0 2.938584 -0.636348 2.887699 6 6 0 0.539636 -0.543063 2.731658 7 6 0 1.692256 -0.623471 3.500033 8 8 0 -0.673288 -0.473989 -1.382319 9 14 0 -1.966130 0.414724 -1.442521 10 1 0 1.184677 0.621268 -1.576528 11 6 0 1.813976 -1.997803 -1.867767 12 6 0 3.711738 -0.079595 -1.587014 13 6 0 -2.583571 0.972524 0.253557 14 6 0 -3.518809 0.229718 0.979852 15 6 0 -2.043331 2.104263 0.872779 16 6 0 -3.894436 0.593271 2.267812 17 6 0 -2.410034 2.476703 2.160186 18 6 0 -3.337623 1.718252 2.862558 19 1 0 -3.966708 -0.645041 0.521245 20 1 0 -1.321788 2.708240 0.331594 21 1 0 -4.625324 0.002803 2.807581 22 1 0 -1.976045 3.359131 2.615350 23 1 0 -3.629871 2.006218 3.865091 24 1 0 3.644137 0.593294 -2.444959 25 1 0 4.322303 0.416165 -0.835970 26 6 0 3.062337 -2.143616 -2.749591 27 6 0 4.227428 -1.453855 -2.032906 28 1 0 1.621751 -0.679193 4.578914 29 1 0 4.012638 -0.561847 1.046581 30 1 0 -0.265682 -0.427321 0.726582 31 1 0 3.273519 -3.193345 -2.949355 32 1 0 2.887941 -1.655043 -3.710612 33 1 0 4.522958 -2.042043 -1.160022 34 1 0 1.794704 -2.741363 -1.068759 35 1 0 0.855970 -2.022275 -2.380252 36 1 0 3.839273 -0.706178 3.483343 37 1 0 -0.434222 -0.535146 3.204002 38 1 0 5.101834 -1.355248 -2.675215 39 8 0 -1.693149 1.816621 -2.302504 40 1 0 -2.481774 2.330076 -2.491815 41 8 0 -3.303978 -0.321838 -2.105127 42 1 0 -3.088471 -1.092673 -2.634373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.797945 0.000000 3 C 2.773543 1.396156 0.000000 4 C 2.768826 1.394755 2.419691 0.000000 5 C 4.064860 2.407458 1.386211 2.787642 0.000000 6 C 4.059270 2.401725 2.778117 1.387328 2.405827 7 C 4.572626 2.774802 2.403066 2.408587 1.388687 8 O 2.683838 3.312368 4.700527 3.021873 5.595091 9 Si 4.053373 4.500426 5.884962 3.906591 6.626596 10 H 1.387918 2.644532 3.782409 3.172370 4.958540 11 C 1.815449 3.023753 3.868368 3.755979 5.072747 12 C 1.827765 2.986922 3.202952 4.280962 4.575019 13 C 4.946130 4.706587 5.953943 3.679981 6.326244 14 C 5.904278 5.441635 6.619813 4.213872 6.788805 15 C 5.115724 4.684110 5.765198 3.734075 6.032440 16 C 6.828020 6.060135 7.063085 4.728256 6.970393 17 C 6.154617 5.385862 6.263968 4.303364 6.231218 18 C 6.939042 6.035455 6.898250 4.768797 6.703398 19 H 6.166897 5.846780 7.069753 4.664388 7.299537 20 H 4.737724 4.518656 5.566557 3.860207 5.989216 21 H 7.670224 6.836576 7.788156 5.465157 7.591287 22 H 6.573479 5.739845 6.452020 4.795871 6.339685 23 H 7.842552 6.794505 7.517234 5.524800 7.147241 24 H 2.370622 3.790279 4.160216 4.966231 5.517886 25 H 2.476104 3.039529 2.844596 4.388708 4.109523 26 C 2.667813 4.048750 4.544303 5.056020 5.836627 27 C 2.666355 3.767410 3.843112 5.041433 5.151872 28 H 5.655242 3.857400 3.382855 3.388446 2.143850 29 H 2.924005 2.164170 1.082256 3.406997 2.132805 30 H 2.875073 2.139218 3.392474 1.083391 3.870587 31 H 3.623451 4.796388 5.185463 5.738841 6.381349 32 H 3.077225 4.714421 5.334887 5.669651 6.676677 33 H 3.030318 3.621313 3.398489 4.898816 4.568399 34 H 2.366274 2.908810 3.599705 3.519463 4.625269 35 H 2.392274 3.630637 4.691652 4.046346 5.831757 36 H 4.913089 3.387286 2.139608 3.869718 1.082085 37 H 4.903949 3.379560 3.860494 2.135123 3.389116 38 H 3.640554 4.781045 4.734417 6.087762 6.011862 39 O 4.466604 5.209638 6.516908 4.889511 7.376193 40 H 5.423149 6.097257 7.397462 5.675139 8.192626 41 O 5.396340 5.907153 7.298246 5.229769 7.999801 42 H 5.364248 6.031234 7.410842 5.478019 8.186996 6 7 8 9 10 6 C 0.000000 7 C 1.387588 0.000000 8 O 4.289611 5.427293 0.000000 9 Si 4.961853 6.236223 1.569992 0.000000 10 H 4.509126 5.251522 2.165489 3.160412 0.000000 11 C 4.989481 5.542281 2.957051 4.504478 2.709312 12 C 5.378472 5.500196 4.407483 5.701177 2.622471 13 C 4.265255 5.600848 2.901322 1.889194 4.203842 14 C 4.487425 5.851020 3.764578 2.883215 5.367604 15 C 4.139502 5.319549 3.689156 2.867249 4.314906 16 C 4.600804 5.848927 4.983803 4.185309 6.370018 17 C 4.259825 5.313666 4.926684 4.174722 5.507052 18 C 4.490413 5.584776 5.470246 4.702540 6.431179 19 H 5.020305 6.395117 3.807812 2.996964 5.704469 20 H 4.449289 5.497615 3.672142 2.970332 3.778723 21 H 5.194279 6.386198 5.779376 5.030344 7.304726 22 H 4.644275 5.486367 5.689582 5.013576 5.920971 23 H 5.016800 5.947568 6.513687 5.785467 7.396566 24 H 6.142198 6.374424 4.572576 5.701918 2.608428 25 H 5.287406 5.176767 5.103607 6.317618 3.230354 26 C 6.242586 6.576151 4.314161 5.791288 3.542071 27 C 6.093474 6.142479 5.039883 6.496176 3.711165 28 H 2.145195 1.082617 6.391057 7.094168 6.306481 29 H 3.860257 3.377484 5.278748 6.549427 4.034579 30 H 2.163854 3.400592 2.148438 2.881938 2.916744 31 H 6.839007 7.120340 5.042597 6.537785 4.560612 32 H 6.946501 7.381545 4.415675 5.743707 3.554857 33 H 5.767059 5.633945 5.432235 6.944334 4.290783 34 H 4.566278 5.036846 3.366049 4.923866 3.455032 35 H 5.331019 6.101949 2.394095 3.844808 2.782506 36 H 3.388104 2.148674 6.640165 7.695666 5.866114 37 H 1.082391 2.148800 4.592956 4.983892 5.177992 38 H 7.120925 7.091855 5.983330 7.389753 4.523035 39 O 5.991346 7.147339 2.670908 1.667155 3.199655 40 H 6.683450 7.877068 3.516302 2.243987 4.147365 41 O 6.181973 7.514729 2.732422 1.664754 4.617022 42 H 6.500732 7.791434 2.789895 2.225400 4.724026 11 12 13 14 15 11 C 0.000000 12 C 2.712904 0.000000 13 C 5.715004 6.642708 0.000000 14 C 6.442777 7.678886 1.397832 0.000000 15 C 6.262296 6.628773 1.398617 2.387974 0.000000 16 C 7.510169 8.553731 2.432986 1.390003 2.766912 17 C 7.354445 7.619203 2.434729 2.769749 1.389460 18 C 7.919849 8.527862 2.816308 2.406895 2.404874 19 H 6.399504 7.982670 2.145050 1.084499 3.373667 20 H 6.067704 6.065431 2.147300 3.374938 1.085492 21 H 8.205235 9.424747 3.410594 2.148595 3.850491 22 H 7.947285 7.863560 3.412191 3.853336 2.148435 23 H 8.861902 9.379514 3.899544 3.390116 3.388311 24 H 3.224348 1.092437 6.797805 7.947913 6.755568 25 H 3.630916 1.087490 7.013395 8.050777 6.803734 26 C 1.535344 2.456317 7.113754 7.927985 7.565308 27 C 2.479496 1.534062 7.583200 8.480290 7.773392 28 H 6.582961 6.538060 6.254727 6.340719 5.908967 29 H 3.922947 2.694240 6.818589 7.573224 6.619147 30 H 3.677232 4.614489 2.748804 3.328465 3.096825 31 H 2.174723 3.426871 7.868837 8.561060 8.422722 32 H 2.160316 2.769540 7.249564 8.160835 7.710856 33 H 2.800258 2.166011 7.847838 8.626122 8.027470 34 H 1.091635 3.320936 5.891584 6.423204 6.479210 35 H 1.086745 3.543818 5.266518 5.958227 6.001372 36 H 5.865535 5.110518 7.382580 7.828457 7.022724 37 H 5.737299 6.352192 3.949417 3.878987 3.871733 38 H 3.445992 2.178036 8.547612 9.496690 8.695393 39 O 5.199879 5.772379 2.835278 4.077397 3.207459 40 H 6.129717 6.707068 3.064373 4.188009 3.400547 41 O 5.390607 7.038991 2.785273 3.141252 4.042663 42 H 5.043900 6.954576 3.586098 3.872536 4.859304 16 17 18 19 20 16 C 0.000000 17 C 2.400489 0.000000 18 C 1.389009 1.388883 0.000000 19 H 2.142227 3.854173 3.385654 0.000000 20 H 3.852343 2.140477 3.383703 4.275051 0.000000 21 H 1.083605 3.383314 2.145684 2.465930 4.935914 22 H 3.383930 1.083605 2.146506 4.937753 2.463180 23 H 2.148886 2.148502 1.083238 4.280647 4.278515 24 H 8.890461 7.836299 8.841959 8.261768 6.069815 25 H 8.785194 7.651610 8.605174 8.466162 6.202627 26 C 9.003420 8.683323 9.347178 7.896301 7.228745 27 C 9.415496 8.779932 9.552896 8.621005 7.328552 28 H 6.114628 5.662615 5.769663 6.906281 6.178904 29 H 8.083781 7.191913 7.907146 7.997054 6.297680 30 H 4.072450 3.884176 4.313085 3.713106 3.332134 31 H 9.640377 9.516282 10.080144 8.423764 8.167629 32 H 9.316496 8.922227 9.661435 8.118801 7.286939 33 H 9.462951 8.916794 9.597380 8.766567 7.677966 34 H 7.390453 7.438690 7.853929 6.333763 6.432081 35 H 7.142264 7.177964 7.685364 5.794280 5.871499 36 H 7.935763 7.136898 7.600729 8.349318 6.944662 37 H 3.758039 3.750282 3.691087 4.437085 4.422449 38 H 10.448115 9.720757 10.551671 9.641588 8.174090 39 O 5.218242 4.567849 5.421425 4.382056 2.805595 40 H 5.259863 4.654864 5.456750 4.487191 3.075745 41 O 4.506513 5.179176 5.370382 2.727912 4.364407 42 H 5.246276 6.015690 6.178967 3.305995 5.134692 21 22 23 24 25 21 H 0.000000 22 H 4.280253 0.000000 23 H 2.474454 2.475352 0.000000 24 H 9.814369 8.052517 9.732640 0.000000 25 H 9.669869 7.761563 9.373650 1.755030 0.000000 26 C 9.725708 9.189565 10.284006 2.814599 3.435395 27 C 10.194281 9.124373 10.416123 2.168140 2.222303 28 H 6.529064 5.753936 5.941423 7.419168 6.149289 29 H 8.833705 7.327990 8.540896 3.696079 2.143921 30 H 4.849952 4.563990 5.204817 5.136829 4.919619 31 H 10.283452 10.072676 11.005858 3.838021 4.312181 32 H 10.083870 9.424335 10.643213 2.688629 3.822416 33 H 10.179112 9.255439 10.397538 3.060782 2.487581 34 H 7.985813 8.062706 8.735468 4.053919 4.051287 35 H 7.814034 7.869935 8.680774 3.823514 4.510683 36 H 8.521074 7.148292 7.955560 6.072189 4.488813 37 H 4.244040 4.229554 4.136150 7.058127 6.312757 38 H 11.248242 10.015579 11.415679 2.444323 2.669905 39 O 6.164460 5.161846 6.467308 5.477540 6.348044 40 H 6.172083 5.234295 6.467864 6.367526 7.259500 41 O 5.097651 6.131544 6.416350 7.016356 7.766310 42 H 5.759935 6.972492 7.220753 6.943080 7.773700 26 27 28 29 30 26 C 0.000000 27 C 1.531942 0.000000 28 H 7.610966 7.148833 0.000000 29 H 4.220899 3.213262 4.267023 0.000000 30 H 5.109320 5.371832 4.297244 4.292380 0.000000 31 H 1.089235 2.185325 8.107041 4.841341 5.804252 32 H 1.092099 2.156247 8.442260 5.009083 5.580441 33 H 2.161124 1.093266 6.573412 2.705644 5.394226 34 H 2.188467 2.916402 6.014870 3.760876 3.580954 35 H 2.240355 3.436638 7.128835 4.882683 3.668024 36 H 6.443549 5.580205 2.473541 2.447181 4.952591 37 H 7.089314 7.071083 2.477530 4.942645 2.485487 38 H 2.187831 1.089436 8.074058 3.958232 6.422110 39 O 6.204676 6.769189 8.035643 7.030611 4.030918 40 H 7.128642 7.716353 8.711476 7.941086 4.782507 41 O 6.653133 7.616347 8.310650 7.970178 4.154629 42 H 6.241009 7.349462 8.624887 8.016044 4.439239 31 32 33 34 35 31 H 0.000000 32 H 1.759135 0.000000 33 H 2.467449 3.054269 0.000000 34 H 2.434712 3.058536 2.817933 0.000000 35 H 2.745874 2.456343 3.864732 1.765878 0.000000 36 H 6.919948 7.318359 4.879836 5.389237 6.709245 37 H 7.660102 7.752601 6.774148 5.300188 5.921153 38 H 2.607008 2.462367 1.761418 3.929265 4.308050 39 O 7.084205 5.917905 7.405034 5.870474 4.608815 40 H 7.990051 6.797093 8.363932 6.784750 5.485976 41 O 7.226461 6.534131 8.069278 5.738006 4.502482 42 H 6.707231 6.098528 7.810817 5.386532 4.060462 36 37 38 39 40 36 H 0.000000 37 H 4.286029 0.000000 38 H 6.320062 8.116999 0.000000 39 O 8.393345 6.118605 7.508093 0.000000 40 H 9.212871 6.696589 8.433644 0.959898 0.000000 41 O 9.077706 6.038862 8.488263 2.684536 2.803247 42 H 9.250377 6.437585 8.194615 3.243617 3.479025 41 42 41 O 0.000000 42 H 0.959547 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3578936 0.1882187 0.1379953 Leave Link 202 at Wed Feb 28 13:43:48 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1977.3570647360 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030363415 Hartrees. Nuclear repulsion after empirical dispersion term = 1977.3540283945 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3644 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.56% GePol: Cavity surface area = 404.082 Ang**2 GePol: Cavity volume = 507.450 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154486618 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1977.3385797327 Hartrees. Leave Link 301 at Wed Feb 28 13:43:48 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43726 LenP2D= 94094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 13:43:51 2018, MaxMem= 3087007744 cpu: 33.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 13:43:52 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000073 -0.000034 Rot= 1.000000 -0.000009 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46582890233 Leave Link 401 at Wed Feb 28 13:44:00 2018, MaxMem= 3087007744 cpu: 95.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 6.93D-15 for 2231 85. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 424. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-13 for 1820 1771. E= -1478.98341885558 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98341885558 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.675 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=2.25D-03 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -1478.98345439202 Delta-E= -0.000035536440 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98345439202 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 2.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.106D+01 Coeff: -0.625D-01 0.106D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=3.93D-04 DE=-3.55D-05 OVMax= 3.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 1.13D+00 E= -1478.98345594258 Delta-E= -0.000001550556 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98345594258 IErMin= 3 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.483D+00 0.577D+00 Coeff: -0.600D-01 0.483D+00 0.577D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.15D-04 DE=-1.55D-06 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.12D+00 8.01D-01 E= -1478.98345648210 Delta-E= -0.000000539526 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98345648210 IErMin= 4 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.503D-01 0.254D+00 0.711D+00 Coeff: -0.159D-01 0.503D-01 0.254D+00 0.711D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=5.20D-05 DE=-5.40D-07 OVMax= 7.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.04D-07 CP: 1.00D+00 1.13D+00 8.56D-01 8.78D-01 E= -1478.98345655058 Delta-E= -0.000000068477 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98345655058 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 7.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.381D-01 0.332D-01 0.295D+00 0.710D+00 Coeff: 0.373D-03-0.381D-01 0.332D-01 0.295D+00 0.710D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.10D-05 DE=-6.85D-08 OVMax= 3.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.13D+00 8.87D-01 9.75D-01 9.02D-01 E= -1478.98345655876 Delta-E= -0.000000008185 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98345655876 IErMin= 6 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 7.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.216D-01-0.577D-02 0.703D-01 0.303D+00 0.653D+00 Coeff: 0.148D-02-0.216D-01-0.577D-02 0.703D-01 0.303D+00 0.653D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=3.91D-06 DE=-8.18D-09 OVMax= 8.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 1.00D+00 1.13D+00 8.91D-01 9.77D-01 9.81D-01 CP: 1.06D+00 E= -1478.98345655964 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98345655964 IErMin= 7 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-11 BMatP= 7.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.443D-02-0.631D-02-0.737D-02 0.392D-01 0.277D+00 Coeff-Com: 0.702D+00 Coeff: 0.565D-03-0.443D-02-0.631D-02-0.737D-02 0.392D-01 0.277D+00 Coeff: 0.702D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.59D-06 DE=-8.71D-10 OVMax= 4.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.13D+00 8.92D-01 9.87D-01 9.94D-01 CP: 1.20D+00 1.07D+00 E= -1478.98345655977 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98345655977 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 9.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04 0.127D-02-0.155D-02-0.137D-01-0.291D-01 0.187D-01 Coeff-Com: 0.300D+00 0.724D+00 Coeff: 0.284D-04 0.127D-02-0.155D-02-0.137D-01-0.291D-01 0.187D-01 Coeff: 0.300D+00 0.724D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=6.91D-07 DE=-1.35D-10 OVMax= 1.44D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.13D-09 CP: 1.00D+00 1.13D+00 8.92D-01 9.87D-01 1.01D+00 CP: 1.25D+00 1.19D+00 1.01D+00 E= -1478.98345655971 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98345655977 IErMin= 9 ErrMin= 4.76D-08 ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04 0.980D-03 0.119D-03-0.470D-02-0.159D-01-0.221D-01 Coeff-Com: 0.464D-01 0.298D+00 0.697D+00 Coeff: -0.450D-04 0.980D-03 0.119D-03-0.470D-02-0.159D-01-0.221D-01 Coeff: 0.464D-01 0.298D+00 0.697D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=2.24D-07 DE= 5.55D-11 OVMax= 4.31D-07 Error on total polarization charges = 0.00864 SCF Done: E(RM062X) = -1478.98345656 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473691841408D+03 PE=-7.434945799056D+03 EE= 2.504931921356D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.69 (included in total energy above) Leave Link 502 at Wed Feb 28 14:00:36 2018, MaxMem= 3087007744 cpu: 11884.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 14:00:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49139858D+02 Leave Link 801 at Wed Feb 28 14:00:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 14:00:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 14:00:38 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 14:00:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 14:00:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43726 LenP2D= 94094. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Wed Feb 28 14:01:01 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 14:01:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 14:05:21 2018, MaxMem= 3087007744 cpu: 3119.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.28900016D+00-1.09124593D+00 3.31790152D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001446460 0.002307223 -0.000942484 2 6 -0.000346767 0.000179806 -0.000158177 3 6 -0.000285267 0.000172688 -0.000293104 4 6 -0.000262064 0.000065727 0.000021627 5 6 -0.000085255 0.000021418 -0.000298041 6 6 -0.000089939 -0.000050119 0.000031121 7 6 0.000007375 -0.000074647 -0.000115132 8 8 0.000795740 -0.000445028 0.000752380 9 14 0.001066344 -0.000595340 0.000541690 10 1 0.000376258 -0.000643145 0.000355641 11 6 -0.000711436 0.000929517 -0.000860389 12 6 -0.000041889 -0.000307340 0.000240810 13 6 0.000209627 -0.000131178 0.000063560 14 6 0.000130897 -0.000073517 0.000022524 15 6 0.000130100 -0.000062367 0.000023981 16 6 -0.000010419 0.000034695 -0.000044323 17 6 -0.000019421 0.000042096 -0.000045410 18 6 -0.000085483 0.000090512 -0.000084521 19 1 0.000011615 -0.000007578 0.000004829 20 1 0.000012084 -0.000007911 0.000004799 21 1 -0.000003075 0.000004803 -0.000004657 22 1 -0.000004493 0.000004746 -0.000005255 23 1 -0.000011875 0.000010904 -0.000008507 24 1 0.000014970 -0.000009290 -0.000012370 25 1 0.000015196 -0.000008977 0.000028609 26 6 -0.000403434 0.000168101 -0.000014299 27 6 -0.000425369 -0.000398585 0.000576288 28 1 0.000008738 -0.000011832 -0.000007401 29 1 -0.000020988 0.000015354 -0.000030223 30 1 -0.000019191 0.000001652 0.000020870 31 1 -0.000058634 -0.000034898 0.000012016 32 1 0.000027695 0.000032443 -0.000044359 33 1 -0.000069459 -0.000069022 0.000075077 34 1 -0.000156221 -0.000080897 0.000070462 35 1 -0.000197485 0.000110776 -0.000198190 36 1 0.000001133 -0.000002889 -0.000027481 37 1 -0.000003214 -0.000008875 0.000010970 38 1 0.000023215 -0.000063019 0.000051450 39 8 0.001035275 -0.000606591 0.000183629 40 1 0.000026406 -0.000007631 -0.000007767 41 8 0.000822685 -0.000427806 0.000128402 42 1 0.000042485 -0.000063976 -0.000018645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307223 RMS 0.000383498 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 14:05:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 300 Point Number: 27 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.989163 -0.383124 -1.056609 2 6 1.873244 -0.461394 0.735888 3 6 3.033350 -0.553234 1.507232 4 6 0.620329 -0.469017 1.348659 5 6 2.938584 -0.636348 2.887699 6 6 0.539636 -0.543063 2.731658 7 6 1.692256 -0.623471 3.500033 8 8 -0.673288 -0.473989 -1.382319 9 14 -1.966130 0.414724 -1.442521 10 1 1.184677 0.621268 -1.576528 11 6 1.813976 -1.997803 -1.867767 12 6 3.711738 -0.079595 -1.587014 13 6 -2.583571 0.972524 0.253557 14 6 -3.518809 0.229718 0.979852 15 6 -2.043331 2.104263 0.872779 16 6 -3.894436 0.593271 2.267812 17 6 -2.410034 2.476703 2.160186 18 6 -3.337623 1.718252 2.862558 19 1 -3.966708 -0.645041 0.521245 20 1 -1.321788 2.708240 0.331594 21 1 -4.625324 0.002803 2.807581 22 1 -1.976045 3.359131 2.615350 23 1 -3.629871 2.006218 3.865091 24 1 3.644137 0.593294 -2.444959 25 1 4.322303 0.416165 -0.835970 26 6 3.062337 -2.143616 -2.749591 27 6 4.227428 -1.453855 -2.032906 28 1 1.621751 -0.679193 4.578914 29 1 4.012638 -0.561847 1.046581 30 1 -0.265682 -0.427321 0.726582 31 1 3.273519 -3.193345 -2.949355 32 1 2.887941 -1.655043 -3.710612 33 1 4.522958 -2.042043 -1.160022 34 1 1.794704 -2.741363 -1.068759 35 1 0.855970 -2.022275 -2.380252 36 1 3.839273 -0.706178 3.483343 37 1 -0.434222 -0.535146 3.204002 38 1 5.101834 -1.355248 -2.675215 39 8 -1.693149 1.816621 -2.302504 40 1 -2.481774 2.330076 -2.491815 41 8 -3.303978 -0.321838 -2.105127 42 1 -3.088471 -1.092673 -2.634373 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11101 NET REACTION COORDINATE UP TO THIS POINT = 3.00953 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. Point Number 28 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 14:05:22 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.987175 -0.379866 -1.057855 2 6 0 1.871455 -0.460404 0.734949 3 6 0 3.031925 -0.552354 1.505700 4 6 0 0.619018 -0.468695 1.348804 5 6 0 2.938146 -0.636254 2.886189 6 6 0 0.539203 -0.543351 2.731814 7 6 0 1.692299 -0.623870 3.499447 8 8 0 -0.670650 -0.475586 -1.379403 9 14 0 -1.963633 0.413245 -1.441275 10 1 0 1.184179 0.622590 -1.575168 11 6 0 1.809539 -1.993398 -1.871904 12 6 0 3.711414 -0.080538 -1.586003 13 6 0 -2.582465 0.971832 0.253929 14 6 0 -3.518116 0.229312 0.979992 15 6 0 -2.042654 2.103902 0.872918 16 6 0 -3.894485 0.593441 2.267579 17 6 0 -2.410131 2.476914 2.159937 18 6 0 -3.338062 1.718717 2.862123 19 1 0 -3.965685 -0.645707 0.521561 20 1 0 -1.320759 2.707616 0.331914 21 1 0 -4.625619 0.003166 2.807219 22 1 0 -1.976428 3.359557 2.614946 23 1 0 -3.630855 2.007101 3.864377 24 1 0 3.646458 0.591488 -2.444954 25 1 0 4.321978 0.415026 -0.834785 26 6 0 3.060284 -2.142960 -2.749713 27 6 0 4.225188 -1.456194 -2.029820 28 1 0 1.622542 -0.680134 4.578349 29 1 0 4.010955 -0.560601 1.044565 30 1 0 -0.267448 -0.427210 0.727563 31 1 0 3.269030 -3.193454 -2.948499 32 1 0 2.890340 -1.654037 -3.711537 33 1 0 4.516625 -2.045148 -1.155895 34 1 0 1.783404 -2.738313 -1.073679 35 1 0 0.852953 -2.013114 -2.388237 36 1 0 3.839310 -0.706324 3.481093 37 1 0 -0.434390 -0.535880 3.204736 38 1 0 5.101827 -1.359965 -2.669603 39 8 0 -1.689175 1.814324 -2.301832 40 1 0 -2.477333 2.328197 -2.492157 41 8 0 -3.300715 -0.323710 -2.104689 42 1 0 -3.085183 -1.094803 -2.633661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798339 0.000000 3 C 2.773638 1.396138 0.000000 4 C 2.769792 1.394806 2.419449 0.000000 5 C 4.065165 2.407610 1.386212 2.787469 0.000000 6 C 4.060165 2.401926 2.777966 1.387322 2.405699 7 C 4.573345 2.775115 2.403068 2.408584 1.388659 8 O 2.678915 3.306511 4.694547 3.017682 5.589678 9 Si 4.047829 4.495233 5.879851 3.902877 6.622374 10 H 1.384678 2.642322 3.779736 3.171738 4.956289 11 C 1.815962 3.024829 3.870277 3.756996 5.074943 12 C 1.827988 2.986062 3.200461 4.280966 4.572447 13 C 4.942618 4.703200 5.950752 3.677413 6.323914 14 C 5.901877 5.439048 6.617432 4.211784 6.787203 15 C 5.112388 4.681340 5.762591 3.732187 6.030762 16 C 6.826402 6.058516 7.061760 4.726943 6.969912 17 C 6.152371 5.384274 6.262624 4.302359 6.230836 18 C 6.937466 6.034278 6.897418 4.767955 6.703526 19 H 6.164558 5.843978 7.067092 4.662099 7.297564 20 H 4.733543 4.515420 5.563365 3.858206 5.986991 21 H 7.669065 6.835289 7.787203 5.464051 7.591155 22 H 6.571370 5.738701 6.451130 4.795307 6.339804 23 H 7.841444 6.793918 7.517100 5.524409 7.148144 24 H 2.370822 3.790633 4.158569 4.968097 5.516353 25 H 2.476473 3.038997 2.842170 4.388728 4.106803 26 C 2.668791 4.048108 4.543058 5.055767 5.835107 27 C 2.666814 3.765050 3.839362 5.039316 5.147419 28 H 5.655963 3.857715 3.382878 3.388470 2.143863 29 H 2.923785 2.164107 1.082226 3.406793 2.132656 30 H 2.876332 2.139174 3.392200 1.083275 3.870298 31 H 3.624082 4.794849 5.183775 5.737046 6.379055 32 H 3.079164 4.715308 5.334165 5.671948 6.675939 33 H 3.029999 3.617130 3.393649 4.893879 4.562348 34 H 2.367286 2.909942 3.604222 3.517867 4.629540 35 H 2.392462 3.633531 4.695155 4.050361 5.836381 36 H 4.913148 3.387364 2.139568 3.869548 1.082089 37 H 4.904896 3.379714 3.860354 2.135104 3.389034 38 H 3.641343 4.778649 4.729681 6.085846 6.006005 39 O 4.458419 5.203318 6.510549 4.885394 7.371092 40 H 5.415040 6.091180 7.391371 5.671241 8.187918 41 O 5.390807 5.901998 7.293114 5.226083 7.995620 42 H 5.359395 6.026463 7.405914 5.474773 8.182879 6 7 8 9 10 6 C 0.000000 7 C 1.387578 0.000000 8 O 4.286076 5.422978 0.000000 9 Si 4.959228 6.233152 1.570241 0.000000 10 H 4.508382 5.250101 2.164418 3.157606 0.000000 11 C 4.991054 5.544435 2.949177 4.496021 2.706016 12 C 5.377794 5.498530 4.404683 5.698327 2.623247 13 C 4.263861 5.599399 2.901350 1.889097 4.201806 14 C 4.486394 5.850129 3.764531 2.883190 5.366106 15 C 4.138772 5.318766 3.689052 2.867063 4.312755 16 C 4.600587 5.849060 4.983614 4.185243 6.368703 17 C 4.260002 5.314046 4.926457 4.174543 5.505323 18 C 4.490782 5.585556 5.469973 4.702398 6.429752 19 H 5.018936 6.393830 3.807869 2.997052 5.703153 20 H 4.448345 5.496415 3.672060 2.970121 3.776110 21 H 5.194204 6.386583 5.779169 5.030312 7.303613 22 H 4.644863 5.487221 5.689306 5.013366 5.919246 23 H 5.017658 5.949047 6.513354 5.785321 7.395273 24 H 6.143438 6.374303 4.572906 5.701953 2.611573 25 H 5.286634 5.174947 5.100601 6.314803 3.230639 26 C 6.241934 6.575029 4.310191 5.786704 3.542259 27 C 6.090396 6.138491 5.035261 6.491740 3.711574 28 H 2.145233 1.082619 6.387126 7.091686 6.305159 29 H 3.860073 3.377367 5.272596 6.543965 4.031576 30 H 2.163608 3.400386 2.145744 2.878761 2.917512 31 H 6.836736 7.117925 5.036859 6.531522 4.560136 32 H 6.948255 7.382062 4.416814 5.743588 3.557821 33 H 5.761038 5.627526 5.424140 6.936777 4.289267 34 H 4.565925 5.039112 3.351982 4.909963 3.450541 35 H 5.336063 6.107317 2.388117 3.836289 2.778080 36 H 3.388020 2.148672 6.634561 7.691378 5.863574 37 H 1.082403 2.148815 4.590619 4.982454 5.177770 38 H 7.117563 7.086881 5.980654 7.387407 4.525072 39 O 5.988481 7.143809 2.670573 1.667006 3.194438 40 H 6.680955 7.873999 3.516181 2.243943 4.142057 41 O 6.179399 7.511765 2.732462 1.664634 4.614125 42 H 6.498354 7.788525 2.790441 2.225728 4.722001 11 12 13 14 15 11 C 0.000000 12 C 2.712545 0.000000 13 C 5.709769 6.641216 0.000000 14 C 6.438763 7.677659 1.397836 0.000000 15 C 6.257900 6.627772 1.398616 2.387999 0.000000 16 C 7.507526 8.553014 2.432974 1.390008 2.766921 17 C 7.351533 7.618788 2.434715 2.769768 1.389458 18 C 7.917614 8.527500 2.816282 2.406900 2.404867 19 H 6.395168 7.981171 2.145077 1.084498 3.373700 20 H 6.062599 6.064237 2.147308 3.374963 1.085490 21 H 8.203154 9.424093 3.410584 2.148596 3.850496 22 H 7.944778 7.863445 3.412171 3.853350 2.148422 23 H 8.860406 9.379435 3.899517 3.390120 3.388300 24 H 3.222467 1.092536 6.799127 7.949375 6.757342 25 H 3.631593 1.087521 7.011895 8.049533 6.802726 26 C 1.535343 2.455968 7.110866 7.925511 7.563020 27 C 2.479694 1.534068 7.579905 8.476948 7.770843 28 H 6.585242 6.536218 6.253934 6.340476 5.908869 29 H 3.924912 2.690739 6.815178 7.570670 6.616284 30 H 3.677506 4.615638 2.746079 3.325896 3.094997 31 H 2.174697 3.426711 7.864169 8.556503 8.418979 32 H 2.160451 2.769107 7.250635 8.162461 7.711923 33 H 2.800653 2.166345 7.841355 8.619295 8.022146 34 H 1.092128 3.323171 5.881202 6.413306 6.471090 35 H 1.087219 3.542489 5.262417 5.956483 5.997456 36 H 5.867802 5.107194 7.380379 7.827046 7.021214 37 H 5.738628 6.351867 3.949011 3.878708 3.871994 38 H 3.446261 2.178157 8.545915 9.494670 8.694333 39 O 5.188891 5.767952 2.835433 4.077703 3.207467 40 H 6.118674 6.702515 3.064600 4.188600 3.400439 41 O 5.381147 7.035490 2.785208 3.141393 4.042543 42 H 5.034486 6.951262 3.586346 3.872880 4.859493 16 17 18 19 20 16 C 0.000000 17 C 2.400492 0.000000 18 C 1.389006 1.388879 0.000000 19 H 2.142227 3.854190 3.385653 0.000000 20 H 3.852350 2.140472 3.383695 4.275088 0.000000 21 H 1.083602 3.383310 2.145678 2.465924 4.935918 22 H 3.383933 1.083601 2.146508 4.937767 2.463161 23 H 2.148883 2.148490 1.083238 4.280644 4.278500 24 H 8.892345 7.838503 8.844164 8.262905 6.071428 25 H 8.784461 7.651211 8.604821 8.464643 6.201422 26 C 9.001662 8.681781 9.345806 7.893494 7.226205 27 C 9.412636 8.777861 9.550597 8.617240 7.326160 28 H 6.115491 5.663755 5.771266 6.905577 6.178356 29 H 8.082299 7.190333 7.906128 7.994221 6.294147 30 H 4.070476 3.882875 4.311615 3.710409 3.330636 31 H 9.636597 9.513257 10.077025 8.418637 8.163939 32 H 9.318521 8.923786 9.663409 8.120403 7.287446 33 H 9.456695 8.911999 9.592041 8.759102 7.673160 34 H 7.382616 7.432402 7.847616 6.322644 6.424147 35 H 7.142052 7.175928 7.684884 5.792754 5.865963 36 H 7.935590 7.136803 7.601225 8.347482 6.942523 37 H 3.758442 3.751278 3.692141 4.436388 4.422559 38 H 10.446300 9.719856 10.550355 9.639163 8.173366 39 O 5.218570 4.567952 5.421661 4.382443 2.805409 40 H 5.260493 4.654955 5.457164 4.487961 3.075224 41 O 4.506712 5.179156 5.370486 2.728196 4.364194 42 H 5.246646 6.015931 6.179279 3.306418 5.134804 21 22 23 24 25 21 H 0.000000 22 H 4.280250 0.000000 23 H 2.474447 2.475347 0.000000 24 H 9.816248 8.054914 9.735035 0.000000 25 H 9.669194 7.761496 9.373600 1.755025 0.000000 26 C 9.724117 9.188347 10.283021 2.813128 3.435421 27 C 10.191342 9.122792 10.414095 2.168010 2.222373 28 H 6.530185 5.755575 5.943834 7.418899 6.147223 29 H 8.832621 7.326833 8.540591 3.692820 2.140220 30 H 4.848076 4.563160 5.203650 5.140164 4.920684 31 H 10.279697 10.070189 11.003157 3.836900 4.312496 32 H 10.086137 9.425813 10.645393 2.686695 3.821820 33 H 10.172634 9.251476 10.392559 3.061162 2.488665 34 H 7.978262 8.057686 8.730267 4.054497 4.055240 35 H 7.814915 7.867835 8.681119 3.819796 4.510345 36 H 8.521297 7.148735 7.956943 6.069559 4.485219 37 H 4.244407 4.230859 4.137544 7.059978 6.312289 38 H 11.246195 10.015090 11.414454 2.444736 2.669328 39 O 6.164852 5.161876 6.467567 5.475837 6.343833 40 H 6.172868 5.234225 6.468326 6.365470 7.255187 41 O 5.097946 6.131487 6.416495 7.015454 7.762978 42 H 5.760352 6.972699 7.221084 6.942203 7.770558 26 27 28 29 30 26 C 0.000000 27 C 1.531958 0.000000 28 H 7.609695 7.144504 0.000000 29 H 4.219500 3.209334 4.266900 0.000000 30 H 5.109701 5.370823 4.297044 4.292204 0.000000 31 H 1.089325 2.185471 8.104391 4.840138 5.802777 32 H 1.092261 2.156185 8.442631 5.007184 5.584115 33 H 2.161192 1.093411 6.566623 2.702149 5.390036 34 H 2.189510 2.918962 6.017259 3.767144 3.576544 35 H 2.240499 3.436654 7.134594 4.885376 3.671321 36 H 6.441564 5.575066 2.473605 2.446909 4.952302 37 H 7.088788 7.068183 2.477618 4.942473 2.485169 38 H 2.188012 1.089532 8.068482 3.952724 6.421829 39 O 6.198230 6.763872 8.032851 7.023541 4.027781 40 H 7.121993 7.710976 8.709253 7.934194 4.779378 41 O 6.647408 7.611001 8.308339 7.964574 4.151273 42 H 6.235292 7.344164 8.622512 8.010611 4.436568 31 32 33 34 35 31 H 0.000000 32 H 1.759386 0.000000 33 H 2.467495 3.054354 0.000000 34 H 2.434992 3.059290 2.820945 0.000000 35 H 2.746730 2.455811 3.865512 1.766272 0.000000 36 H 6.917419 7.316600 4.873691 5.394597 6.713796 37 H 7.657697 7.754930 6.767979 5.298506 5.926282 38 H 2.607415 2.462271 1.761604 3.931761 4.307981 39 O 7.076710 5.915129 7.397340 5.856080 4.595559 40 H 7.982329 6.793893 8.356266 6.770191 5.472530 41 O 7.218657 6.533062 8.060667 5.722024 4.493044 42 H 6.699215 6.097658 7.802206 5.370085 4.051227 36 37 38 39 40 36 H 0.000000 37 H 4.286016 0.000000 38 H 6.312864 8.113980 0.000000 39 O 8.388089 6.117209 7.505269 0.000000 40 H 9.208040 6.695607 8.430758 0.959938 0.000000 41 O 9.073439 6.037452 8.485026 2.684607 2.803694 42 H 9.246066 6.436301 8.191381 3.243758 3.479430 41 42 41 O 0.000000 42 H 0.959609 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3581224 0.1883831 0.1381118 Leave Link 202 at Wed Feb 28 14:05:23 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1977.8692581413 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030375870 Hartrees. Nuclear repulsion after empirical dispersion term = 1977.8662205543 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3646 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 403.954 Ang**2 GePol: Cavity volume = 507.333 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154468103 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1977.8507737440 Hartrees. Leave Link 301 at Wed Feb 28 14:05:23 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43738 LenP2D= 94118. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 14:05:26 2018, MaxMem= 3087007744 cpu: 32.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 14:05:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000076 -0.000018 -0.000017 Rot= 1.000000 -0.000004 0.000005 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46562842656 Leave Link 401 at Wed Feb 28 14:05:35 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 9.30D-15 for 2200 1691. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-13 for 2084 1771. E= -1478.98352885142 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98352885142 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.17D-03 OVMax= 9.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1478.98355347433 Delta-E= -0.000024622915 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98355347433 IErMin= 2 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.106D+01 Coeff: -0.649D-01 0.106D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.49D-04 DE=-2.46D-05 OVMax= 2.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.10D+00 E= -1478.98355437847 Delta-E= -0.000000904133 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98355437847 IErMin= 3 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.484D+00 0.575D+00 Coeff: -0.587D-01 0.484D+00 0.575D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.01D-04 DE=-9.04D-07 OVMax= 1.72D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.49D-07 CP: 1.00D+00 1.12D+00 7.66D-01 E= -1478.98355480093 Delta-E= -0.000000422463 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98355480093 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.340D-01 0.195D+00 0.783D+00 Coeff: -0.122D-01 0.340D-01 0.195D+00 0.783D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=2.83D-05 DE=-4.22D-07 OVMax= 5.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.12D+00 8.04D-01 9.60D-01 E= -1478.98355482605 Delta-E= -0.000000025124 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98355482605 IErMin= 5 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03-0.338D-01 0.414D-01 0.405D+00 0.588D+00 Coeff: -0.190D-03-0.338D-01 0.414D-01 0.405D+00 0.588D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.81D-05 DE=-2.51D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.12D+00 8.17D-01 1.08D+00 8.18D-01 E= -1478.98355483222 Delta-E= -0.000000006169 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98355483222 IErMin= 6 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.162D-01-0.334D-02 0.701D-01 0.217D+00 0.731D+00 Coeff: 0.108D-02-0.162D-01-0.334D-02 0.701D-01 0.217D+00 0.731D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=2.08D-06 DE=-6.17D-09 OVMax= 4.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.72D-08 CP: 1.00D+00 1.12D+00 8.23D-01 1.09D+00 8.54D-01 CP: 9.61D-01 E= -1478.98355483265 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98355483265 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.386D-02-0.468D-02-0.482D-02 0.422D-01 0.296D+00 Coeff-Com: 0.675D+00 Coeff: 0.462D-03-0.386D-02-0.468D-02-0.482D-02 0.422D-01 0.296D+00 Coeff: 0.675D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.97D-06 DE=-4.26D-10 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.12D+00 8.22D-01 1.10D+00 8.63D-01 CP: 1.07D+00 9.50D-01 E= -1478.98355483265 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98355483265 IErMin= 8 ErrMin= 7.71D-08 ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04 0.134D-02-0.179D-02-0.169D-01-0.199D-01 0.668D-02 Coeff-Com: 0.320D+00 0.711D+00 Coeff: 0.156D-04 0.134D-02-0.179D-02-0.169D-01-0.199D-01 0.668D-02 Coeff: 0.320D+00 0.711D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=4.45D-07 DE=-5.46D-12 OVMax= 8.93D-07 Error on total polarization charges = 0.00864 SCF Done: E(RM062X) = -1478.98355483 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0036 KE= 1.473692855704D+03 PE=-7.435972924937D+03 EE= 2.505445740657D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.69 (included in total energy above) Leave Link 502 at Wed Feb 28 14:20:38 2018, MaxMem= 3087007744 cpu: 10757.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 14:20:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50103367D+02 Leave Link 801 at Wed Feb 28 14:20:38 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 14:20:38 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 14:20:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 14:20:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 14:20:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43738 LenP2D= 94118. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 14:21:01 2018, MaxMem= 3087007744 cpu: 265.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 14:21:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 14:25:22 2018, MaxMem= 3087007744 cpu: 3124.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.27286654D+00-1.08266604D+00 3.26079159D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000723190 0.000669524 -0.000309352 2 6 -0.000357593 0.000212814 -0.000192059 3 6 -0.000258030 0.000164513 -0.000295081 4 6 -0.000243323 0.000060319 0.000033313 5 6 -0.000080379 0.000016382 -0.000284500 6 6 -0.000070272 -0.000055776 0.000027142 7 6 0.000012697 -0.000076525 -0.000110940 8 8 0.000561683 -0.000309611 0.000721791 9 14 0.001176555 -0.000724231 0.000563618 10 1 -0.000240460 0.000641209 -0.000269290 11 6 -0.000947782 0.000796576 -0.000777666 12 6 -0.000120067 -0.000095826 0.000177598 13 6 0.000204364 -0.000114924 0.000068079 14 6 0.000134201 -0.000071523 0.000024322 15 6 0.000129414 -0.000066668 0.000030626 16 6 -0.000008397 0.000033336 -0.000051979 17 6 -0.000016976 0.000042724 -0.000049423 18 6 -0.000085100 0.000091031 -0.000085837 19 1 0.000012480 -0.000007296 0.000002172 20 1 0.000012444 -0.000006536 0.000004061 21 1 -0.000004142 0.000004205 -0.000005208 22 1 -0.000004603 0.000005320 -0.000004203 23 1 -0.000012280 0.000010296 -0.000009501 24 1 0.000027741 -0.000031888 0.000010145 25 1 -0.000013771 -0.000009729 0.000004403 26 6 -0.000395572 0.000120225 -0.000035171 27 6 -0.000460330 -0.000446982 0.000617512 28 1 0.000009841 -0.000010894 -0.000006575 29 1 -0.000018958 0.000013750 -0.000016743 30 1 -0.000017431 0.000000437 0.000008051 31 1 -0.000048252 0.000030716 0.000007424 32 1 0.000032189 -0.000023389 0.000046913 33 1 -0.000085439 0.000000800 0.000017995 34 1 -0.000111004 0.000157601 -0.000186850 35 1 0.000126050 0.000091092 -0.000003777 36 1 -0.000000380 -0.000000717 -0.000024978 37 1 0.000000489 -0.000008980 0.000006362 38 1 -0.000028655 -0.000054556 0.000087411 39 8 0.000997478 -0.000536367 0.000153942 40 1 0.000061530 -0.000020964 -0.000002167 41 8 0.000812875 -0.000488132 0.000084452 42 1 0.000040356 -0.000001356 0.000023967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176555 RMS 0.000295175 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 14:25:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 300 Point Number: 28 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.987175 -0.379866 -1.057855 2 6 1.871455 -0.460404 0.734949 3 6 3.031925 -0.552354 1.505700 4 6 0.619018 -0.468695 1.348804 5 6 2.938146 -0.636254 2.886189 6 6 0.539203 -0.543351 2.731814 7 6 1.692299 -0.623870 3.499447 8 8 -0.670650 -0.475586 -1.379403 9 14 -1.963633 0.413245 -1.441275 10 1 1.184179 0.622590 -1.575168 11 6 1.809539 -1.993398 -1.871904 12 6 3.711414 -0.080538 -1.586003 13 6 -2.582465 0.971832 0.253929 14 6 -3.518116 0.229312 0.979992 15 6 -2.042654 2.103902 0.872918 16 6 -3.894485 0.593441 2.267579 17 6 -2.410131 2.476914 2.159937 18 6 -3.338062 1.718717 2.862123 19 1 -3.965685 -0.645707 0.521561 20 1 -1.320759 2.707616 0.331914 21 1 -4.625619 0.003166 2.807219 22 1 -1.976428 3.359557 2.614946 23 1 -3.630855 2.007101 3.864377 24 1 3.646458 0.591488 -2.444954 25 1 4.321978 0.415026 -0.834785 26 6 3.060284 -2.142960 -2.749713 27 6 4.225188 -1.456194 -2.029820 28 1 1.622542 -0.680134 4.578349 29 1 4.010955 -0.560601 1.044565 30 1 -0.267448 -0.427210 0.727563 31 1 3.269030 -3.193454 -2.948499 32 1 2.890340 -1.654037 -3.711537 33 1 4.516625 -2.045148 -1.155895 34 1 1.783404 -2.738313 -1.073679 35 1 0.852953 -2.013114 -2.388237 36 1 3.839310 -0.706324 3.481093 37 1 -0.434390 -0.535880 3.204736 38 1 5.101827 -1.359965 -2.669603 39 8 -1.689175 1.814324 -2.301832 40 1 -2.477333 2.328197 -2.492157 41 8 -3.300715 -0.323710 -2.104689 42 1 -3.085183 -1.094803 -2.633661 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11048 NET REACTION COORDINATE UP TO THIS POINT = 3.12001 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. Point Number 29 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 14:25:23 2018, MaxMem= 3087007744 cpu: 3.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.984856 -0.377418 -1.059031 2 6 0 1.869517 -0.459341 0.733974 3 6 0 3.030512 -0.551421 1.504078 4 6 0 0.617685 -0.468364 1.348991 5 6 0 2.937745 -0.636088 2.884612 6 6 0 0.538834 -0.543618 2.731999 7 6 0 1.692404 -0.624226 3.498850 8 8 0 -0.667967 -0.476871 -1.376456 9 14 0 -1.960991 0.411677 -1.439991 10 1 0 1.189326 0.634072 -1.576615 11 6 0 1.805162 -1.988942 -1.876191 12 6 0 3.710708 -0.081401 -1.584857 13 6 0 -2.581341 0.971181 0.254289 14 6 0 -3.517378 0.228907 0.980106 15 6 0 -2.041953 2.103552 0.873073 16 6 0 -3.894517 0.593592 2.267307 17 6 0 -2.410231 2.477132 2.159688 18 6 0 -3.338513 1.719175 2.861663 19 1 0 -3.964602 -0.646355 0.521801 20 1 0 -1.319715 2.707022 0.332251 21 1 0 -4.625903 0.003497 2.806799 22 1 0 -1.976828 3.359984 2.614571 23 1 0 -3.631871 2.007951 3.863635 24 1 0 3.647855 0.589540 -2.444808 25 1 0 4.321280 0.414273 -0.833763 26 6 0 3.058286 -2.142191 -2.749771 27 6 0 4.222769 -1.458216 -2.026678 28 1 0 1.623431 -0.681015 4.577780 29 1 0 4.009314 -0.559365 1.042560 30 1 0 -0.269185 -0.427145 0.728485 31 1 0 3.264879 -3.193244 -2.947524 32 1 0 2.892647 -1.653292 -3.712223 33 1 0 4.510466 -2.047567 -1.151878 34 1 0 1.773973 -2.733921 -1.078708 35 1 0 0.850613 -2.005918 -2.395286 36 1 0 3.839386 -0.706335 3.478780 37 1 0 -0.434486 -0.536612 3.205493 38 1 0 5.101365 -1.364276 -2.664046 39 8 0 -1.685142 1.812116 -2.301179 40 1 0 -2.472717 2.326556 -2.492320 41 8 0 -3.297385 -0.325640 -2.104255 42 1 0 -3.081593 -1.096693 -2.633103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798578 0.000000 3 C 2.773661 1.396226 0.000000 4 C 2.770559 1.394779 2.419232 0.000000 5 C 4.065369 2.407819 1.386236 2.787282 0.000000 6 C 4.060851 2.402067 2.777825 1.387297 2.405539 7 C 4.573918 2.775445 2.403113 2.408570 1.388633 8 O 2.673597 3.300462 4.688473 3.013476 5.584193 9 Si 4.041969 4.489721 5.874539 3.899034 6.617977 10 H 1.387038 2.645191 3.779687 3.178256 4.957099 11 C 1.815779 3.026018 3.872231 3.758199 5.077225 12 C 1.828301 2.984930 3.197672 4.280654 4.569607 13 C 4.938997 4.699642 5.947536 3.674838 6.321569 14 C 5.899177 5.436258 6.615007 4.209633 6.785571 15 C 5.109151 4.678393 5.759943 3.730271 6.029039 16 C 6.824545 6.056721 7.060425 4.725571 6.969432 17 C 6.150235 5.382544 6.261281 4.301331 6.230450 18 C 6.935834 6.032957 6.896603 4.767075 6.703671 19 H 6.161770 5.840970 7.064383 4.659751 7.295573 20 H 4.729654 4.512033 5.560135 3.856210 5.984722 21 H 7.667586 6.833835 7.786252 5.462882 7.591041 22 H 6.569511 5.737444 6.450252 4.794731 6.339917 23 H 7.840296 6.793201 7.516997 5.523975 7.149076 24 H 2.370855 3.790422 4.156514 4.969306 5.514448 25 H 2.477175 3.038445 2.839744 4.388630 4.104112 26 C 2.669322 4.047424 4.541646 5.055500 5.833451 27 C 2.666968 3.762545 3.835360 5.037020 5.142757 28 H 5.656539 3.858049 3.382945 3.388484 2.143888 29 H 2.923733 2.164246 1.082180 3.406659 2.132440 30 H 2.877218 2.138951 3.391900 1.083173 3.870005 31 H 3.624050 4.793191 5.181786 5.735211 6.376509 32 H 3.080807 4.716035 5.333190 5.674098 6.674951 33 H 3.029311 3.612964 3.388630 4.888964 4.556202 34 H 2.366002 2.910096 3.607351 3.516173 4.632837 35 H 2.392509 3.636253 4.698144 4.054373 5.840366 36 H 4.913165 3.387528 2.139561 3.869365 1.082093 37 H 4.905581 3.379764 3.860213 2.135023 3.388924 38 H 3.641784 4.776012 4.724661 6.083626 5.999926 39 O 4.450380 5.196852 6.504128 4.881326 7.365950 40 H 5.407010 6.084834 7.385085 5.667260 8.183017 41 O 5.384909 5.896634 7.287889 5.222361 7.991372 42 H 5.353874 6.021371 7.400771 5.471428 8.178616 6 7 8 9 10 6 C 0.000000 7 C 1.387546 0.000000 8 O 4.282549 5.418642 0.000000 9 Si 4.956533 6.229972 1.570180 0.000000 10 H 4.513785 5.253261 2.173429 3.161111 0.000000 11 C 4.992792 5.546732 2.941507 4.487444 2.710941 12 C 5.376773 5.496571 4.401434 5.694935 2.620942 13 C 4.262529 5.597982 2.901238 1.889038 4.205210 14 C 4.485396 5.849251 3.764392 2.883161 5.371596 15 C 4.138064 5.317979 3.688739 2.866925 4.312946 16 C 4.600411 5.849229 4.983324 4.185173 6.373605 17 C 4.260217 5.314452 4.926046 4.174399 5.505783 18 C 4.491198 5.586383 5.469560 4.702270 6.432503 19 H 5.017615 6.392577 3.807874 2.997085 5.710151 20 H 4.447432 5.495219 3.671734 2.969964 3.773086 21 H 5.194173 6.387017 5.778896 5.030268 7.309504 22 H 4.645477 5.488092 5.688838 5.013207 5.917870 23 H 5.018554 5.950575 6.512881 5.785186 7.397825 24 H 6.144054 6.373703 4.572191 5.700917 2.607702 25 H 5.285747 5.173104 5.097180 6.311454 3.226342 26 C 6.241225 6.573821 4.306303 5.781947 3.546398 27 C 6.087107 6.134309 5.030420 6.486878 3.712411 28 H 2.145259 1.082622 6.383190 7.089121 6.308287 29 H 3.859881 3.377223 5.266441 6.538388 4.029479 30 H 2.163453 3.400235 2.142960 2.875434 2.926931 31 H 6.834385 7.115354 5.031323 6.525169 4.564609 32 H 6.949807 7.382353 4.417890 5.743252 3.562886 33 H 5.755018 5.621089 5.416059 6.928972 4.289704 34 H 4.565577 5.040983 3.338562 4.896455 3.454431 35 H 5.340841 6.112162 2.383712 3.829161 2.784689 36 H 3.387891 2.148645 6.628892 7.686913 5.863150 37 H 1.082403 2.148813 4.588283 4.980963 5.184190 38 H 7.113893 7.081665 5.977505 7.384388 4.525477 39 O 5.985686 7.140303 2.670059 1.667023 3.189882 40 H 6.678387 7.870800 3.515889 2.244108 4.136856 41 O 6.176847 7.508791 2.732471 1.664582 4.618444 42 H 6.495975 7.785571 2.790865 2.225858 4.727839 11 12 13 14 15 11 C 0.000000 12 C 2.711954 0.000000 13 C 5.704619 6.639298 0.000000 14 C 6.434805 7.675973 1.397836 0.000000 15 C 6.253579 6.626352 1.398605 2.388018 0.000000 16 C 7.504958 8.551856 2.432950 1.390005 2.766923 17 C 7.348719 7.617979 2.434689 2.769784 1.389449 18 C 7.915477 8.526731 2.816239 2.406895 2.404850 19 H 6.390859 7.979196 2.145086 1.084499 3.373716 20 H 6.057570 6.062653 2.147306 3.374980 1.085492 21 H 8.201147 9.423001 3.410565 2.148592 3.850497 22 H 7.942381 7.862977 3.412147 3.853364 2.148414 23 H 8.859012 9.378962 3.899472 3.390110 3.388280 24 H 3.219847 1.092533 6.799534 7.949884 6.758290 25 H 3.632211 1.087490 7.010007 8.047922 6.801300 26 C 1.535235 2.455511 7.107944 7.922970 7.560672 27 C 2.479746 1.533959 7.576324 8.473311 7.767977 28 H 6.587674 6.534092 6.253194 6.340279 5.908782 29 H 3.926969 2.687180 6.811804 7.568114 6.613446 30 H 3.677834 4.616345 2.743400 3.323323 3.093224 31 H 2.174597 3.426249 7.859538 8.551982 8.415192 32 H 2.160162 2.768709 7.251595 8.163887 7.712917 33 H 2.801204 2.166308 7.834786 8.612431 8.016633 34 H 1.091762 3.323099 5.871407 6.404331 6.463117 35 H 1.086697 3.541286 5.259437 5.955423 5.994735 36 H 5.870168 5.103677 7.378153 7.825600 7.019638 37 H 5.740105 6.351166 3.948675 3.878478 3.872286 38 H 3.446140 2.178151 8.543712 9.492144 8.692757 39 O 5.177922 5.763135 2.835624 4.078047 3.207511 40 H 6.107650 6.697499 3.064752 4.189176 3.400171 41 O 5.371645 7.031557 2.785174 3.141529 4.042470 42 H 5.024877 6.947301 3.586556 3.873293 4.859597 16 17 18 19 20 16 C 0.000000 17 C 2.400502 0.000000 18 C 1.389006 1.388876 0.000000 19 H 2.142235 3.854208 3.385657 0.000000 20 H 3.852354 2.140467 3.383683 4.275102 0.000000 21 H 1.083600 3.383316 2.145678 2.465937 4.935921 22 H 3.383940 1.083598 2.146508 4.937782 2.463157 23 H 2.148874 2.148481 1.083236 4.280643 4.278486 24 H 8.893336 7.839948 8.845567 8.263033 6.072276 25 H 8.783400 7.650449 8.604149 8.462762 6.199767 26 C 8.999836 8.680185 9.344377 7.890606 7.223615 27 C 9.409492 8.775494 9.548019 8.613182 7.323447 28 H 6.116426 5.664936 5.772943 6.904946 6.177817 29 H 8.080832 7.188800 7.905153 7.991376 6.290657 30 H 4.068527 3.881655 4.310210 3.707679 3.329207 31 H 9.632836 9.510186 10.073892 8.413576 8.160181 32 H 9.320347 8.925259 9.665240 8.121745 7.287942 33 H 9.450412 8.907043 9.586622 8.751650 7.668100 34 H 7.375631 7.426294 7.841817 6.312749 6.416040 35 H 7.142372 7.174861 7.685090 5.791727 5.861875 36 H 7.935410 7.136678 7.601722 8.345631 6.940315 37 H 3.758905 3.752323 3.693260 4.435760 4.422704 38 H 10.444012 9.718482 10.548586 9.636223 8.172119 39 O 5.218927 4.568077 5.421919 4.382834 2.805236 40 H 5.261058 4.654864 5.457440 4.488747 3.074471 41 O 4.506895 5.179168 5.370595 2.728407 4.364033 42 H 5.247087 6.016128 6.179609 3.306951 5.134762 21 22 23 24 25 21 H 0.000000 22 H 4.280252 0.000000 23 H 2.474437 2.475342 0.000000 24 H 9.817225 8.056659 9.736671 0.000000 25 H 9.668223 7.761082 9.373258 1.754904 0.000000 26 C 9.722460 9.187082 10.281976 2.811219 3.435368 27 C 10.188135 9.120924 10.411794 2.167640 2.222378 28 H 6.531395 5.757233 5.946322 7.418177 6.145147 29 H 8.831553 7.325737 8.540333 3.689495 2.136792 30 H 4.846219 4.562424 5.202549 5.142630 4.921481 31 H 10.275983 10.067631 11.000431 3.835212 4.312557 32 H 10.088172 9.427251 10.647425 2.684581 3.821172 33 H 10.166181 9.247310 10.387505 3.061062 2.489506 34 H 7.971765 8.052609 8.725552 4.052537 4.057080 35 H 7.816116 7.866766 8.682045 3.816205 4.510123 36 H 8.521534 7.149137 7.958338 6.066702 4.481741 37 H 4.244839 4.232194 4.138988 7.061135 6.311662 38 H 11.243696 10.014153 11.412798 2.445026 2.668653 39 O 6.165276 5.161936 6.467846 5.473224 6.339116 40 H 6.173612 5.233949 6.468641 6.362460 7.250245 41 O 5.098210 6.131478 6.416638 7.013551 7.759232 42 H 5.760889 6.972845 7.221442 6.940051 7.766800 26 27 28 29 30 26 C 0.000000 27 C 1.531896 0.000000 28 H 7.608341 7.139990 0.000000 29 H 4.218005 3.205264 4.266733 0.000000 30 H 5.109962 5.369513 4.296919 4.292047 0.000000 31 H 1.089265 2.185368 8.101595 4.838622 5.801202 32 H 1.092141 2.156001 8.442771 5.005156 5.587531 33 H 2.161260 1.093334 6.559833 2.698417 5.385777 34 H 2.189076 2.919361 6.019381 3.771634 3.572346 35 H 2.240101 3.436173 7.139767 4.887606 3.674836 36 H 6.439460 5.569773 2.473641 2.446557 4.952012 37 H 7.088195 7.065054 2.477710 4.942282 2.484930 38 H 2.187846 1.089493 8.062686 3.947073 6.421081 39 O 6.191760 6.758242 8.030096 7.016505 4.024685 40 H 7.115334 7.705248 8.706907 7.927209 4.776192 41 O 6.641619 7.605357 8.306041 7.958952 4.147857 42 H 6.229349 7.338402 8.620143 8.005009 4.433758 31 32 33 34 35 31 H 0.000000 32 H 1.759197 0.000000 33 H 2.467470 3.054204 0.000000 34 H 2.434389 3.058527 2.822204 0.000000 35 H 2.746523 2.455315 3.865531 1.765208 0.000000 36 H 6.914633 7.314613 4.867467 5.398864 6.717614 37 H 7.655234 7.757035 6.761821 5.297154 5.931195 38 H 2.607328 2.461836 1.761448 3.932017 4.307299 39 O 7.069236 5.912381 7.389425 5.841777 4.584353 40 H 7.974673 6.790765 8.348329 6.755820 5.461160 41 O 7.210934 6.531824 8.051993 5.707033 4.484854 42 H 6.691195 6.096380 7.793430 5.354734 4.042955 36 37 38 39 40 36 H 0.000000 37 H 4.285962 0.000000 38 H 6.305536 8.110620 0.000000 39 O 8.382776 6.115889 7.501854 0.000000 40 H 9.202995 6.694565 8.427245 0.959926 0.000000 41 O 9.069107 6.036069 8.481222 2.684792 2.804428 42 H 9.241614 6.435065 8.187390 3.243674 3.479825 41 42 41 O 0.000000 42 H 0.959567 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3583576 0.1885548 0.1382331 Leave Link 202 at Wed Feb 28 14:25:23 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1978.3923624499 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030387330 Hartrees. Nuclear repulsion after empirical dispersion term = 1978.3893237169 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3646 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.80% GePol: Cavity surface area = 403.784 Ang**2 GePol: Cavity volume = 507.198 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154434326 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1978.3738802843 Hartrees. Leave Link 301 at Wed Feb 28 14:25:24 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43752 LenP2D= 94150. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 14:25:27 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 14:25:27 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000032 0.000049 -0.000028 Rot= 1.000000 -0.000007 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46576128146 Leave Link 401 at Wed Feb 28 14:25:35 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 6.83D-15 for 3628 3171. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 9.85D-13 for 1827 1772. E= -1478.98362286015 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98362286015 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.72D-03 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 E= -1478.98365061102 Delta-E= -0.000027750867 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98365061102 IErMin= 2 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-01 0.107D+01 Coeff: -0.731D-01 0.107D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.07D-06 MaxDP=3.13D-04 DE=-2.78D-05 OVMax= 3.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 1.13D+00 E= -1478.98365175035 Delta-E= -0.000001139328 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98365175035 IErMin= 2 ErrMin= 2.46D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.503D+00 0.559D+00 Coeff: -0.623D-01 0.503D+00 0.559D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=1.83D-04 DE=-1.14D-06 OVMax= 1.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.13D+00 7.83D-01 E= -1478.98365219119 Delta-E= -0.000000440842 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98365219119 IErMin= 4 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.367D-01 0.231D+00 0.746D+00 Coeff: -0.135D-01 0.367D-01 0.231D+00 0.746D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=3.76D-05 DE=-4.41D-07 OVMax= 6.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 1.13D+00 8.46D-01 8.97D-01 E= -1478.98365223702 Delta-E= -0.000000045825 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98365223702 IErMin= 5 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 4.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-03-0.400D-01 0.380D-01 0.326D+00 0.676D+00 Coeff: 0.721D-03-0.400D-01 0.380D-01 0.326D+00 0.676D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.87D-05 DE=-4.58D-08 OVMax= 2.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.13D+00 8.77D-01 9.99D-01 8.85D-01 E= -1478.98365224321 Delta-E= -0.000000006198 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98365224321 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.209D-01-0.177D-02 0.779D-01 0.279D+00 0.664D+00 Coeff: 0.143D-02-0.209D-01-0.177D-02 0.779D-01 0.279D+00 0.664D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=3.29D-06 DE=-6.20D-09 OVMax= 6.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 1.13D+00 8.81D-01 1.00D+00 9.65D-01 CP: 1.04D+00 E= -1478.98365224372 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98365224372 IErMin= 7 ErrMin= 2.45D-07 ErrMax= 2.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.375D-02-0.550D-02-0.102D-01 0.297D-01 0.285D+00 Coeff-Com: 0.704D+00 Coeff: 0.517D-03-0.375D-02-0.550D-02-0.102D-01 0.297D-01 0.285D+00 Coeff: 0.704D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.43D-06 DE=-5.03D-10 OVMax= 3.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.13D+00 8.83D-01 1.01D+00 9.81D-01 CP: 1.18D+00 1.05D+00 E= -1478.98365224366 Delta-E= 0.000000000052 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98365224372 IErMin= 8 ErrMin= 9.17D-08 ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04 0.152D-02-0.178D-02-0.160D-01-0.295D-01 0.183D-01 Coeff-Com: 0.300D+00 0.727D+00 Coeff: 0.109D-04 0.152D-02-0.178D-02-0.160D-01-0.295D-01 0.183D-01 Coeff: 0.300D+00 0.727D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.83D-07 DE= 5.18D-11 OVMax= 1.30D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.29D-09 CP: 1.00D+00 1.13D+00 8.83D-01 1.02D+00 9.95D-01 CP: 1.22D+00 1.17D+00 1.00D+00 E= -1478.98365224358 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 3.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1478.98365224372 IErMin= 9 ErrMin= 3.78D-08 ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-04 0.104D-02-0.117D-03-0.561D-02-0.155D-01-0.231D-01 Coeff-Com: 0.496D-01 0.307D+00 0.687D+00 Coeff: -0.482D-04 0.104D-02-0.117D-03-0.561D-02-0.155D-01-0.231D-01 Coeff: 0.496D-01 0.307D+00 0.687D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=2.19D-07 DE= 8.50D-11 OVMax= 3.72D-07 Error on total polarization charges = 0.00865 SCF Done: E(RM062X) = -1478.98365224 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0036 KE= 1.473691578910D+03 PE=-7.437017129280D+03 EE= 2.505968017842D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.69 (included in total energy above) Leave Link 502 at Wed Feb 28 14:42:09 2018, MaxMem= 3087007744 cpu: 11854.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 14:42:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50028572D+02 Leave Link 801 at Wed Feb 28 14:42:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 14:42:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 14:42:10 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 14:42:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 14:42:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43752 LenP2D= 94150. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 14:42:32 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 14:42:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 14:46:54 2018, MaxMem= 3087007744 cpu: 3134.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.25690548D+00-1.07749704D+00 3.21744671D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001338975 0.001846947 -0.000793123 2 6 -0.000362164 0.000168911 -0.000167480 3 6 -0.000275277 0.000159822 -0.000299565 4 6 -0.000257930 0.000051067 0.000035387 5 6 -0.000078435 0.000021320 -0.000296908 6 6 -0.000076691 -0.000055546 0.000040484 7 6 0.000017970 -0.000073819 -0.000109567 8 8 0.000692228 -0.000360710 0.000735269 9 14 0.001128000 -0.000623921 0.000541122 10 1 0.000308536 -0.000334947 0.000191044 11 6 -0.000716236 0.000818404 -0.000808997 12 6 -0.000130238 -0.000191126 0.000198476 13 6 0.000206036 -0.000117661 0.000064083 14 6 0.000132230 -0.000068482 0.000018481 15 6 0.000131060 -0.000061167 0.000028223 16 6 -0.000009673 0.000033959 -0.000051670 17 6 -0.000017033 0.000042087 -0.000045302 18 6 -0.000084632 0.000088238 -0.000085897 19 1 0.000013382 -0.000007582 0.000002846 20 1 0.000013308 -0.000007804 0.000004448 21 1 -0.000003862 0.000004701 -0.000005425 22 1 -0.000004893 0.000005602 -0.000004547 23 1 -0.000013275 0.000011345 -0.000009347 24 1 0.000011416 -0.000024675 0.000003363 25 1 -0.000011707 -0.000006684 0.000017937 26 6 -0.000370745 0.000129127 0.000002384 27 6 -0.000439359 -0.000386549 0.000583280 28 1 0.000011326 -0.000011550 -0.000007958 29 1 -0.000021055 0.000014893 -0.000026834 30 1 -0.000021239 0.000000860 0.000013373 31 1 -0.000053586 -0.000013315 0.000012596 32 1 0.000033817 0.000016429 -0.000020870 33 1 -0.000077510 -0.000042167 0.000061341 34 1 -0.000140109 -0.000013147 0.000002278 35 1 -0.000113306 0.000105324 -0.000146669 36 1 0.000001078 -0.000000613 -0.000030156 37 1 -0.000001164 -0.000009254 0.000010182 38 1 0.000001012 -0.000054021 0.000066949 39 8 0.000996505 -0.000547696 0.000165637 40 1 0.000050147 -0.000014533 -0.000002507 41 8 0.000821222 -0.000457566 0.000114060 42 1 0.000049820 -0.000034501 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846947 RMS 0.000344737 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 14:46:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 300 Point Number: 29 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.984856 -0.377418 -1.059031 2 6 1.869517 -0.459341 0.733974 3 6 3.030512 -0.551421 1.504078 4 6 0.617685 -0.468364 1.348991 5 6 2.937745 -0.636088 2.884612 6 6 0.538834 -0.543618 2.731999 7 6 1.692404 -0.624226 3.498850 8 8 -0.667967 -0.476871 -1.376456 9 14 -1.960991 0.411677 -1.439991 10 1 1.189326 0.634072 -1.576615 11 6 1.805162 -1.988942 -1.876191 12 6 3.710708 -0.081401 -1.584857 13 6 -2.581341 0.971181 0.254289 14 6 -3.517378 0.228907 0.980106 15 6 -2.041953 2.103552 0.873073 16 6 -3.894517 0.593592 2.267307 17 6 -2.410231 2.477132 2.159688 18 6 -3.338513 1.719175 2.861663 19 1 -3.964602 -0.646355 0.521801 20 1 -1.319715 2.707022 0.332251 21 1 -4.625903 0.003497 2.806799 22 1 -1.976828 3.359984 2.614571 23 1 -3.631871 2.007951 3.863635 24 1 3.647855 0.589540 -2.444808 25 1 4.321280 0.414273 -0.833763 26 6 3.058286 -2.142191 -2.749771 27 6 4.222769 -1.458216 -2.026678 28 1 1.623431 -0.681015 4.577780 29 1 4.009314 -0.559365 1.042560 30 1 -0.269185 -0.427145 0.728485 31 1 3.264879 -3.193244 -2.947524 32 1 2.892647 -1.653292 -3.712223 33 1 4.510466 -2.047567 -1.151878 34 1 1.773973 -2.733921 -1.078708 35 1 0.850613 -2.005918 -2.395286 36 1 3.839386 -0.706335 3.478780 37 1 -0.434486 -0.536612 3.205493 38 1 5.101365 -1.364276 -2.664046 39 8 -1.685142 1.812116 -2.301179 40 1 -2.472717 2.326556 -2.492320 41 8 -3.297385 -0.325640 -2.104255 42 1 -3.081593 -1.096693 -2.633103 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11094 NET REACTION COORDINATE UP TO THIS POINT = 3.23095 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. Point Number 30 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 14:46:54 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.982627 -0.374404 -1.060325 2 6 0 1.867504 -0.458332 0.732970 3 6 0 3.028994 -0.550566 1.502398 4 6 0 0.616252 -0.468100 1.349181 5 6 0 2.937302 -0.636007 2.882972 6 6 0 0.538407 -0.543952 2.732209 7 6 0 1.692492 -0.624643 3.498239 8 8 0 -0.665290 -0.478429 -1.373369 9 14 0 -1.958278 0.410147 -1.438694 10 1 0 1.192179 0.639014 -1.576856 11 6 0 1.800874 -1.984674 -1.880320 12 6 0 3.709908 -0.082181 -1.583867 13 6 0 -2.580190 0.970542 0.254651 14 6 0 -3.516650 0.228540 0.980204 15 6 0 -2.041226 2.103215 0.873234 16 6 0 -3.894571 0.593787 2.267018 17 6 0 -2.410316 2.477367 2.159445 18 6 0 -3.338970 1.719663 2.861196 19 1 0 -3.963543 -0.646954 0.522020 20 1 0 -1.318641 2.706435 0.332598 21 1 0 -4.626213 0.003878 2.806364 22 1 0 -1.977202 3.360419 2.614212 23 1 0 -3.632884 2.008828 3.862894 24 1 0 3.649254 0.587635 -2.444895 25 1 0 4.320346 0.413697 -0.832817 26 6 0 3.056315 -2.141591 -2.749769 27 6 0 4.220357 -1.460291 -2.023503 28 1 0 1.624341 -0.681910 4.577198 29 1 0 4.007555 -0.558172 1.040443 30 1 0 -0.271044 -0.427109 0.729457 31 1 0 3.260802 -3.193285 -2.946457 32 1 0 2.895069 -1.652599 -3.712998 33 1 0 4.504356 -2.050065 -1.147731 34 1 0 1.763852 -2.730299 -1.083388 35 1 0 0.847914 -1.998047 -2.402691 36 1 0 3.839450 -0.706425 3.476362 37 1 0 -0.434622 -0.537368 3.206315 38 1 0 5.100946 -1.368442 -2.658483 39 8 0 -1.681031 1.809880 -2.300500 40 1 0 -2.468072 2.324905 -2.492311 41 8 0 -3.293957 -0.327572 -2.103793 42 1 0 -3.077886 -1.098537 -2.632651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.798945 0.000000 3 C 2.773710 1.396275 0.000000 4 C 2.771548 1.394792 2.419008 0.000000 5 C 4.065640 2.408017 1.386251 2.787110 0.000000 6 C 4.061753 2.402247 2.777680 1.387293 2.405391 7 C 4.574637 2.775788 2.403145 2.408578 1.388609 8 O 2.668386 3.294255 4.682198 3.009109 5.578525 9 Si 4.036014 4.484082 5.869061 3.895096 6.613466 10 H 1.385146 2.644906 3.777671 3.181051 4.955925 11 C 1.816148 3.027118 3.873980 3.759388 5.079303 12 C 1.828385 2.983902 3.195005 4.280469 4.566869 13 C 4.935316 4.696004 5.944206 3.672183 6.319161 14 C 5.896554 5.433418 6.612499 4.207414 6.783912 15 C 5.105746 4.675401 5.757216 3.728321 6.027282 16 C 6.822760 6.054896 7.059032 4.724146 6.968951 17 C 6.147964 5.380790 6.259887 4.300281 6.230057 18 C 6.934179 6.031615 6.895741 4.766160 6.703824 19 H 6.159142 5.837910 7.061587 4.657329 7.293551 20 H 4.725481 4.508610 5.556835 3.854209 5.982422 21 H 7.666234 6.832347 7.785238 5.461647 7.590921 22 H 6.567447 5.736174 6.449335 4.794149 6.340032 23 H 7.839122 6.792464 7.516851 5.523503 7.150017 24 H 2.370696 3.790449 4.154677 4.970783 5.512743 25 H 2.477458 3.037854 2.837362 4.388507 4.101436 26 C 2.670202 4.046740 4.540158 5.055281 5.831699 27 C 2.667264 3.760051 3.831308 5.034780 5.138012 28 H 5.657260 3.858394 3.383001 3.388518 2.143916 29 H 2.923582 2.164330 1.082147 3.406519 2.132232 30 H 2.878390 2.138779 3.391597 1.083066 3.869722 31 H 3.624543 4.791599 5.179769 5.733479 6.373896 32 H 3.082695 4.716863 5.332239 5.676416 6.673984 33 H 3.028960 3.608828 3.383545 4.884110 4.549921 34 H 2.366143 2.910624 3.610832 3.514530 4.636275 35 H 2.392851 3.639046 4.701280 4.058442 5.844564 36 H 4.913202 3.387671 2.139547 3.869199 1.082100 37 H 4.906513 3.379863 3.860071 2.134967 3.388828 38 H 3.642271 4.773406 4.719623 6.081486 5.993792 39 O 4.442018 5.190263 6.497544 4.877180 7.360690 40 H 5.398664 6.078328 7.378602 5.663126 8.177942 41 O 5.378973 5.891095 7.282448 5.218478 7.986961 42 H 5.348398 6.016157 7.395464 5.468006 8.174259 6 7 8 9 10 6 C 0.000000 7 C 1.387525 0.000000 8 O 4.278897 5.414156 0.000000 9 Si 4.953804 6.226734 1.570239 0.000000 10 H 4.516068 5.253925 2.177218 3.161779 0.000000 11 C 4.994490 5.548903 2.933895 4.478998 2.710413 12 C 5.375888 5.494728 4.398146 5.691379 2.618995 13 C 4.261177 5.596543 2.901174 1.888977 4.206554 14 C 4.484390 5.848383 3.764222 2.883153 5.374022 15 C 4.137365 5.317190 3.688538 2.866771 4.312973 16 C 4.600232 5.849422 4.983003 4.185123 6.375926 17 C 4.260445 5.314872 4.925710 4.174247 5.506129 18 C 4.491619 5.587236 5.469161 4.702148 6.433927 19 H 5.016284 6.391331 3.807804 2.997157 5.713183 20 H 4.446546 5.494023 3.671587 2.969773 3.771532 21 H 5.194123 6.387469 5.778555 5.030254 7.312298 22 H 4.646108 5.488978 5.688468 5.013034 5.917437 23 H 5.019442 5.952123 6.512412 5.785060 7.399223 24 H 6.144938 6.373333 4.571646 5.699856 2.606406 25 H 5.284844 5.171249 5.093590 6.307791 3.223321 26 C 6.240545 6.572575 4.302433 5.777233 3.547181 27 C 6.083850 6.130093 5.025562 6.481980 3.711662 28 H 2.145290 1.082625 6.379112 7.086516 6.309040 29 H 3.859698 3.377084 5.260070 6.532605 4.026146 30 H 2.163303 3.400095 2.140080 2.872043 2.932016 31 H 6.832104 7.112778 5.025858 6.518962 4.565252 32 H 6.951522 7.382738 4.419129 5.743027 3.565730 33 H 5.749006 5.614574 5.407975 6.921194 4.287868 34 H 4.565152 5.042834 3.325018 4.882918 3.452910 35 H 5.345783 6.117232 2.378766 3.821439 2.784710 36 H 3.387779 2.148626 6.623032 7.682327 5.861165 37 H 1.082407 2.148825 4.585869 4.979500 5.187397 38 H 7.110282 7.076441 5.974372 7.381321 4.525291 39 O 5.982859 7.136732 2.669768 1.666982 3.185895 40 H 6.675692 7.867453 3.515784 2.244170 4.132520 41 O 6.174200 7.505710 2.732428 1.664519 4.619238 42 H 6.493601 7.782601 2.791225 2.226023 4.729401 11 12 13 14 15 11 C 0.000000 12 C 2.711415 0.000000 13 C 5.699573 6.637297 0.000000 14 C 6.430939 7.674253 1.397838 0.000000 15 C 6.249371 6.624866 1.398598 2.388038 0.000000 16 C 7.502464 8.550693 2.432933 1.390007 2.766928 17 C 7.345994 7.617139 2.434670 2.769803 1.389444 18 C 7.913412 8.525955 2.816204 2.406896 2.404838 19 H 6.386645 7.977191 2.145098 1.084498 3.373735 20 H 6.052675 6.060983 2.147302 3.374997 1.085491 21 H 8.199195 9.421913 3.410555 2.148595 3.850502 22 H 7.940068 7.862479 3.412130 3.853381 2.148409 23 H 8.857668 9.378492 3.899438 3.390109 3.388266 24 H 3.217456 1.092567 6.800010 7.950499 6.759329 25 H 3.632793 1.087477 7.007858 8.046107 6.799610 26 C 1.535153 2.455134 7.105076 7.920485 7.558403 27 C 2.479793 1.533957 7.572739 8.469692 7.765120 28 H 6.589985 6.532074 6.252447 6.340116 5.908693 29 H 3.928766 2.683684 6.808291 7.565462 6.610499 30 H 3.678286 4.617188 2.740625 3.320649 3.091401 31 H 2.174575 3.425976 7.855045 8.547596 8.411567 32 H 2.160150 2.768280 7.252694 8.165475 7.714057 33 H 2.801745 2.166548 7.828252 8.605619 8.011160 34 H 1.091983 3.324175 5.861508 6.395064 6.455219 35 H 1.086823 3.540060 5.256033 5.954082 5.991592 36 H 5.872286 5.100233 7.375867 7.824140 7.018027 37 H 5.741602 6.350604 3.948364 3.878283 3.872613 38 H 3.446121 2.178131 8.541490 9.489645 8.691148 39 O 5.167094 5.758098 2.835802 4.078377 3.207550 40 H 6.096795 6.692292 3.064747 4.189586 3.399741 41 O 5.362204 7.027422 2.785107 3.141638 4.042369 42 H 5.015331 6.943131 3.586823 3.873805 4.859744 16 17 18 19 20 16 C 0.000000 17 C 2.400512 0.000000 18 C 1.389005 1.388873 0.000000 19 H 2.142246 3.854226 3.385663 0.000000 20 H 3.852360 2.140467 3.383675 4.275115 0.000000 21 H 1.083599 3.383319 2.145674 2.465957 4.935926 22 H 3.383946 1.083596 2.146507 4.937799 2.463160 23 H 2.148869 2.148474 1.083236 4.280649 4.278477 24 H 8.894462 7.841519 8.847110 8.263260 6.073200 25 H 8.782156 7.649456 8.603279 8.460697 6.197824 26 C 8.998070 8.678664 9.343013 7.887772 7.221120 27 C 9.406373 8.773142 9.545461 8.609147 7.320745 28 H 6.117411 5.666129 5.774658 6.904357 6.177270 29 H 8.079300 7.187192 7.904120 7.988433 6.287056 30 H 4.066481 3.880378 4.308725 3.704850 3.327770 31 H 9.629205 9.507266 10.070893 8.408644 8.156604 32 H 9.322342 8.926887 9.667235 8.123254 7.288578 33 H 9.444174 8.902120 9.581237 8.744261 7.663091 34 H 7.368346 7.420204 7.835860 6.302437 6.408186 35 H 7.142475 7.173456 7.685042 5.790467 5.857296 36 H 7.935246 7.136552 7.602240 8.343762 6.938066 37 H 3.759393 3.753390 3.694393 4.435170 4.422895 38 H 10.441754 9.717085 10.546821 9.633333 8.170819 39 O 5.219278 4.568206 5.422178 4.383208 2.805057 40 H 5.261453 4.654612 5.457547 4.489385 3.073576 41 O 4.507065 5.179160 5.370690 2.728597 4.363837 42 H 5.247637 6.016387 6.180030 3.307607 5.134730 21 22 23 24 25 21 H 0.000000 22 H 4.280250 0.000000 23 H 2.474426 2.475336 0.000000 24 H 9.818342 8.058529 9.738455 0.000000 25 H 9.667084 7.760431 9.372727 1.754826 0.000000 26 C 9.720848 9.185896 10.280986 2.809484 3.435400 27 C 10.184950 9.119066 10.409507 2.167425 2.222513 28 H 6.532655 5.758893 5.948842 7.417668 6.143050 29 H 8.830421 7.324577 8.540025 3.686303 2.133417 30 H 4.844253 4.561649 5.201363 5.145382 4.922248 31 H 10.272381 10.065224 10.997824 3.833773 4.312821 32 H 10.090376 9.428836 10.649618 2.682448 3.820528 33 H 10.159766 9.243167 10.382468 3.061257 2.490613 34 H 7.964850 8.047644 8.720653 4.051805 4.059945 35 H 7.817162 7.865351 8.682750 3.812485 4.509856 36 H 8.521788 7.149543 7.959760 6.063996 4.478276 37 H 4.245273 4.233543 4.140421 7.062567 6.311010 38 H 11.241238 10.013172 11.411139 2.445254 2.668036 39 O 6.165696 5.162004 6.468132 5.470528 6.334032 40 H 6.174197 5.233528 6.468796 6.359405 7.244947 41 O 5.098471 6.131450 6.416774 7.011571 7.755158 42 H 5.761555 6.973045 7.221900 6.937783 7.762737 26 27 28 29 30 26 C 0.000000 27 C 1.531870 0.000000 28 H 7.606948 7.135435 0.000000 29 H 4.216370 3.201073 4.266575 0.000000 30 H 5.110360 5.368327 4.296804 4.291888 0.000000 31 H 1.089294 2.185373 8.098789 4.837026 5.799828 32 H 1.092211 2.155867 8.443005 5.003059 5.591199 33 H 2.161417 1.093373 6.552950 2.694561 5.381660 34 H 2.189489 2.920813 6.021428 3.776638 3.568178 35 H 2.240113 3.436035 7.145202 4.889964 3.678351 36 H 6.437212 5.564343 2.473691 2.446209 4.951733 37 H 7.087673 7.061984 2.477810 4.942103 2.484702 38 H 2.187831 1.089529 8.056872 3.941332 6.420477 39 O 6.185339 6.752565 8.027281 7.009250 4.021545 40 H 7.108778 7.699517 8.704410 7.919989 4.772872 41 O 6.635805 7.599632 8.303665 7.953080 4.144299 42 H 6.223351 7.332549 8.617798 7.999193 4.430908 31 32 33 34 35 31 H 0.000000 32 H 1.759278 0.000000 33 H 2.467547 3.054239 0.000000 34 H 2.434387 3.058748 2.824396 0.000000 35 H 2.747054 2.455012 3.866160 1.765134 0.000000 36 H 6.911721 7.312591 4.861039 5.403284 6.721669 37 H 7.652885 7.759348 6.755700 5.295639 5.936281 38 H 2.607510 2.461430 1.761505 3.933417 4.306984 39 O 7.061914 5.909705 7.381535 5.827676 4.572342 40 H 7.967224 6.787776 8.340444 6.741612 5.449010 41 O 7.203281 6.530642 8.043302 5.691727 4.476038 42 H 6.683218 6.095107 7.784650 5.339035 4.034092 36 37 38 39 40 36 H 0.000000 37 H 4.285930 0.000000 38 H 6.298092 8.107346 0.000000 39 O 8.377329 6.114584 7.498340 0.000000 40 H 9.197763 6.693420 8.423684 0.959935 0.000000 41 O 9.064609 6.034655 8.477351 2.684944 2.805114 42 H 9.237062 6.433916 8.183325 3.243519 3.480161 41 42 41 O 0.000000 42 H 0.959565 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3585986 0.1887268 0.1383567 Leave Link 202 at Wed Feb 28 14:46:55 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1978.9300248388 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030399560 Hartrees. Nuclear repulsion after empirical dispersion term = 1978.9269848829 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3645 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 403.629 Ang**2 GePol: Cavity volume = 507.065 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154404422 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1978.9115444407 Hartrees. Leave Link 301 at Wed Feb 28 14:46:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43768 LenP2D= 94176. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 14:46:58 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 14:46:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000051 0.000010 -0.000023 Rot= 1.000000 -0.000004 0.000006 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46567321054 Leave Link 401 at Wed Feb 28 14:47:07 2018, MaxMem= 3087007744 cpu: 96.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3616. Iteration 1 A*A^-1 deviation from orthogonality is 9.09D-15 for 1656 577. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 9.98D-13 for 1827 1772. E= -1478.98372447738 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98372447738 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.676 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.43D-03 OVMax= 8.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 E= -1478.98374786324 Delta-E= -0.000023385865 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98374786324 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-01 0.107D+01 Coeff: -0.723D-01 0.107D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.08D-04 DE=-2.34D-05 OVMax= 2.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.12D+00 E= -1478.98374871121 Delta-E= -0.000000847974 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98374871121 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 6.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.524D+00 0.540D+00 Coeff: -0.637D-01 0.524D+00 0.540D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.62D-04 DE=-8.48D-07 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.13D+00 7.60D-01 E= -1478.98374915680 Delta-E= -0.000000445587 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98374915680 IErMin= 4 ErrMin= 4.45D-06 ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.345D-01 0.196D+00 0.782D+00 Coeff: -0.124D-01 0.345D-01 0.196D+00 0.782D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=3.20D-05 DE=-4.46D-07 OVMax= 5.19D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.13D+00 8.32D-01 8.86D-01 E= -1478.98374918549 Delta-E= -0.000000028689 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98374918549 IErMin= 5 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-03-0.411D-01 0.392D-01 0.393D+00 0.608D+00 Coeff: 0.665D-03-0.411D-01 0.392D-01 0.393D+00 0.608D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.65D-05 DE=-2.87D-08 OVMax= 2.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.13D+00 8.45D-01 1.01D+00 8.92D-01 E= -1478.98374919166 Delta-E= -0.000000006170 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98374919166 IErMin= 6 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.189D-01-0.202D-02 0.763D-01 0.220D+00 0.724D+00 Coeff: 0.133D-02-0.189D-01-0.202D-02 0.763D-01 0.220D+00 0.724D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=2.54D-06 DE=-6.17D-09 OVMax= 6.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.13D+00 8.49D-01 1.02D+00 9.58D-01 CP: 1.01D+00 E= -1478.98374919197 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98374919197 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.368D-02-0.483D-02-0.100D-01 0.290D-01 0.304D+00 Coeff-Com: 0.685D+00 Coeff: 0.499D-03-0.368D-02-0.483D-02-0.100D-01 0.290D-01 0.304D+00 Coeff: 0.685D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.14D-06 DE=-3.07D-10 OVMax= 2.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.13D+00 8.49D-01 1.03D+00 9.78D-01 CP: 1.13D+00 1.00D+00 E= -1478.98374919212 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98374919212 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-12 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04 0.206D-02-0.177D-02-0.200D-01-0.288D-01-0.833D-03 Coeff-Com: 0.319D+00 0.731D+00 Coeff: -0.273D-04 0.206D-02-0.177D-02-0.200D-01-0.288D-01-0.833D-03 Coeff: 0.319D+00 0.731D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=5.31D-07 DE=-1.56D-10 OVMax= 1.24D-06 Error on total polarization charges = 0.00865 SCF Done: E(RM062X) = -1478.98374919 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473692591847D+03 PE=-7.438093585562D+03 EE= 2.506505700083D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.69 (included in total energy above) Leave Link 502 at Wed Feb 28 15:02:06 2018, MaxMem= 3087007744 cpu: 10707.7 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 15:02:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50384781D+02 Leave Link 801 at Wed Feb 28 15:02:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 15:02:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 15:02:09 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 15:02:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 15:02:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43768 LenP2D= 94176. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 15:02:32 2018, MaxMem= 3087007744 cpu: 265.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 15:02:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 15:06:54 2018, MaxMem= 3087007744 cpu: 3125.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.24124953D+00-1.06997825D+00 3.16726352D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000991977 0.000955176 -0.000483385 2 6 -0.000354904 0.000191019 -0.000182431 3 6 -0.000273170 0.000157876 -0.000300607 4 6 -0.000249242 0.000049332 0.000037316 5 6 -0.000076533 0.000019221 -0.000296380 6 6 -0.000072008 -0.000059473 0.000035129 7 6 0.000021202 -0.000070840 -0.000111288 8 8 0.000677101 -0.000315766 0.000718657 9 14 0.001106931 -0.000613772 0.000541982 10 1 -0.000113671 0.000347910 -0.000115943 11 6 -0.000796170 0.000751059 -0.000729282 12 6 -0.000142920 -0.000131315 0.000177646 13 6 0.000208734 -0.000112909 0.000062010 14 6 0.000131366 -0.000065581 0.000014753 15 6 0.000130148 -0.000057228 0.000029331 16 6 -0.000008842 0.000033526 -0.000055580 17 6 -0.000016508 0.000041908 -0.000044155 18 6 -0.000082302 0.000085822 -0.000085417 19 1 0.000014886 -0.000008594 0.000003264 20 1 0.000015305 -0.000008022 0.000006022 21 1 -0.000004288 0.000005264 -0.000007006 22 1 -0.000005352 0.000005809 -0.000005276 23 1 -0.000014292 0.000011957 -0.000011166 24 1 0.000021931 -0.000026551 -0.000001662 25 1 -0.000006058 -0.000005107 0.000012315 26 6 -0.000349633 0.000116847 -0.000005057 27 6 -0.000431632 -0.000344529 0.000575055 28 1 0.000013155 -0.000012518 -0.000008669 29 1 -0.000025751 0.000017200 -0.000029183 30 1 -0.000023075 -0.000000348 0.000019801 31 1 -0.000056116 0.000005098 0.000014312 32 1 0.000034699 -0.000006619 0.000017563 33 1 -0.000088613 -0.000025919 0.000049799 34 1 -0.000131346 0.000090169 -0.000109783 35 1 0.000018376 0.000098864 -0.000073127 36 1 0.000000442 -0.000001355 -0.000033826 37 1 -0.000000747 -0.000011352 0.000011707 38 1 -0.000008678 -0.000061154 0.000082370 39 8 0.000990686 -0.000537599 0.000165816 40 1 0.000056741 -0.000016852 -0.000001516 41 8 0.000830373 -0.000455855 0.000115701 42 1 0.000051751 -0.000034801 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106931 RMS 0.000293142 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 15:06:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 300 Point Number: 30 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.982627 -0.374404 -1.060325 2 6 1.867504 -0.458332 0.732970 3 6 3.028994 -0.550566 1.502398 4 6 0.616252 -0.468100 1.349181 5 6 2.937302 -0.636007 2.882972 6 6 0.538407 -0.543952 2.732209 7 6 1.692492 -0.624643 3.498239 8 8 -0.665290 -0.478429 -1.373369 9 14 -1.958278 0.410147 -1.438694 10 1 1.192179 0.639014 -1.576856 11 6 1.800874 -1.984674 -1.880320 12 6 3.709908 -0.082181 -1.583867 13 6 -2.580190 0.970542 0.254651 14 6 -3.516650 0.228540 0.980204 15 6 -2.041226 2.103215 0.873234 16 6 -3.894571 0.593787 2.267018 17 6 -2.410316 2.477367 2.159445 18 6 -3.338970 1.719663 2.861196 19 1 -3.963543 -0.646954 0.522020 20 1 -1.318641 2.706435 0.332598 21 1 -4.626213 0.003878 2.806364 22 1 -1.977202 3.360419 2.614212 23 1 -3.632884 2.008828 3.862894 24 1 3.649254 0.587635 -2.444895 25 1 4.320346 0.413697 -0.832817 26 6 3.056315 -2.141591 -2.749769 27 6 4.220357 -1.460291 -2.023503 28 1 1.624341 -0.681910 4.577198 29 1 4.007555 -0.558172 1.040443 30 1 -0.271044 -0.427109 0.729457 31 1 3.260802 -3.193285 -2.946457 32 1 2.895069 -1.652599 -3.712998 33 1 4.504356 -2.050065 -1.147731 34 1 1.763852 -2.730299 -1.083388 35 1 0.847914 -1.998047 -2.402691 36 1 3.839450 -0.706425 3.476362 37 1 -0.434622 -0.537368 3.206315 38 1 5.100946 -1.368442 -2.658483 39 8 -1.681031 1.809880 -2.300500 40 1 -2.468072 2.324905 -2.492311 41 8 -3.293957 -0.327572 -2.103793 42 1 -3.077886 -1.098537 -2.632651 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11113 NET REACTION COORDINATE UP TO THIS POINT = 3.34208 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. Point Number 31 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 15:06:54 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.980047 -0.371829 -1.061626 2 6 0 1.865452 -0.457331 0.731946 3 6 0 3.027467 -0.549659 1.500667 4 6 0 0.614840 -0.467831 1.349426 5 6 0 2.936894 -0.635856 2.881285 6 6 0 0.538023 -0.544274 2.732454 7 6 0 1.692639 -0.625021 3.497624 8 8 0 -0.662348 -0.479613 -1.370343 9 14 0 -1.955562 0.408671 -1.437381 10 1 0 1.195229 0.647706 -1.577618 11 6 0 1.796637 -1.980466 -1.884465 12 6 0 3.709012 -0.082964 -1.582802 13 6 0 -2.579012 0.969903 0.255012 14 6 0 -3.515898 0.228158 0.980280 15 6 0 -2.040491 2.102886 0.873400 16 6 0 -3.894616 0.593959 2.266701 17 6 0 -2.410414 2.477595 2.159200 18 6 0 -3.339436 1.720128 2.860712 19 1 0 -3.962438 -0.647583 0.522222 20 1 0 -1.317527 2.705851 0.332986 21 1 0 -4.626525 0.004232 2.805878 22 1 0 -1.977603 3.360850 2.613852 23 1 0 -3.633931 2.009683 3.862124 24 1 0 3.650511 0.585735 -2.444896 25 1 0 4.319393 0.413138 -0.831856 26 6 0 3.054439 -2.140935 -2.749712 27 6 0 4.217966 -1.462171 -2.020316 28 1 0 1.625352 -0.682807 4.576614 29 1 0 4.005752 -0.556928 1.038218 30 1 0 -0.272943 -0.427108 0.730595 31 1 0 3.256847 -3.193240 -2.945279 32 1 0 2.897435 -1.652026 -3.713631 33 1 0 4.498222 -2.052352 -1.143586 34 1 0 1.754298 -2.726343 -1.088154 35 1 0 0.845593 -1.990998 -2.409931 36 1 0 3.839568 -0.706453 3.473861 37 1 0 -0.434701 -0.538170 3.207203 38 1 0 5.100571 -1.372574 -2.652867 39 8 0 -1.676889 1.807659 -2.299812 40 1 0 -2.463356 2.323325 -2.492338 41 8 0 -3.290406 -0.329574 -2.103311 42 1 0 -3.074163 -1.100471 -2.632210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799261 0.000000 3 C 2.773816 1.396329 0.000000 4 C 2.772396 1.394784 2.418747 0.000000 5 C 4.065933 2.408219 1.386268 2.786890 0.000000 6 C 4.062538 2.402428 2.777528 1.387267 2.405227 7 C 4.575311 2.776141 2.403182 2.408550 1.388582 8 O 2.662550 3.287839 4.675718 3.004745 5.572728 9 Si 4.029813 4.478403 5.863540 3.891210 6.608936 10 H 1.386232 2.646581 3.777117 3.185728 4.956081 11 C 1.816154 3.028247 3.875729 3.760686 5.081391 12 C 1.828767 2.982771 3.192192 4.280185 4.563982 13 C 4.931410 4.692305 5.940819 3.669539 6.316723 14 C 5.893622 5.430516 6.609950 4.205196 6.782247 15 C 5.102281 4.672378 5.754447 3.726389 6.025502 16 C 6.820716 6.053021 7.057613 4.722709 6.968478 17 C 6.145656 5.379022 6.258473 4.299236 6.229662 18 C 6.932382 6.030244 6.894861 4.765234 6.703984 19 H 6.156114 5.834765 7.058733 4.654895 7.291508 20 H 4.721340 4.505136 5.553449 3.852201 5.980044 21 H 7.664581 6.830812 7.784212 5.460403 7.590830 22 H 6.565441 5.734906 6.448409 4.793572 6.340146 23 H 7.837836 6.791715 7.516711 5.523023 7.150990 24 H 2.370826 3.790349 4.152682 4.972140 5.510875 25 H 2.478206 3.037271 2.834909 4.388372 4.098671 26 C 2.670896 4.046004 4.538569 5.055082 5.829855 27 C 2.667623 3.757521 3.827177 5.032533 5.133189 28 H 5.657938 3.858751 3.383061 3.388523 2.143942 29 H 2.923539 2.164395 1.082106 3.406328 2.132038 30 H 2.879422 2.138609 3.391273 1.082945 3.869379 31 H 3.624739 4.789902 5.177604 5.731715 6.371141 32 H 3.084418 4.717566 5.331137 5.678653 6.672861 33 H 3.028544 3.604606 3.378355 4.879188 4.543545 34 H 2.365460 2.910934 3.613988 3.512982 4.639517 35 H 2.393036 3.641928 4.704340 4.062764 5.848668 36 H 4.913291 3.387815 2.139529 3.868984 1.082105 37 H 4.907299 3.379962 3.859924 2.134905 3.388720 38 H 3.642967 4.770809 4.714530 6.079366 5.987578 39 O 4.433560 5.183620 6.490882 4.873070 7.355373 40 H 5.390234 6.071790 7.372060 5.659063 8.172838 41 O 5.372575 5.885395 7.276854 5.214542 7.982435 42 H 5.342536 6.010904 7.390125 5.464650 8.169902 6 7 8 9 10 6 C 0.000000 7 C 1.387495 0.000000 8 O 4.275279 5.409641 0.000000 9 Si 4.951120 6.223517 1.570333 0.000000 10 H 4.519895 5.255981 2.182751 3.162956 0.000000 11 C 4.996269 5.551120 2.926344 4.470666 2.713509 12 C 5.374887 5.492751 4.394457 5.687729 2.617825 13 C 4.259854 5.595116 2.901116 1.888879 4.207997 14 C 4.483419 5.847547 3.764189 2.883108 5.377135 15 C 4.136698 5.316417 3.688219 2.866581 4.312183 16 C 4.600085 5.849658 4.982791 4.185031 6.378730 17 C 4.260704 5.315323 4.925291 4.174054 5.505721 18 C 4.492066 5.588127 5.468774 4.701981 6.435219 19 H 5.014972 6.390104 3.807967 2.997209 5.717397 20 H 4.445652 5.492790 3.671208 2.969566 3.768330 21 H 5.194112 6.387981 5.778376 5.030194 7.315867 22 H 4.646765 5.489891 5.687957 5.012817 5.915778 23 H 5.020364 5.953728 6.511959 5.784887 7.400444 24 H 6.145686 6.372812 4.570599 5.698639 2.604691 25 H 5.283909 5.169333 5.089667 6.304105 3.220494 26 C 6.239857 6.571279 4.298506 5.772592 3.550631 27 C 6.080570 6.125827 5.020492 6.477060 3.712748 28 H 2.145321 1.082629 6.375042 7.083954 6.311088 29 H 3.859500 3.376953 5.253408 6.526732 4.024024 30 H 2.163061 3.399873 2.137365 2.868772 2.939149 31 H 6.829765 7.110099 5.020387 6.512813 4.568767 32 H 6.953125 7.382985 4.420136 5.742766 3.570549 33 H 5.742923 5.607977 5.399667 6.913341 4.288176 34 H 4.564844 5.044673 3.311738 4.869634 3.454901 35 H 5.350863 6.122302 2.374640 3.814542 2.788861 36 H 3.387652 2.148605 6.617024 7.677717 5.860351 37 H 1.082413 2.148829 4.583578 4.978121 5.192060 38 H 7.106659 7.071165 5.971054 7.378297 4.526520 39 O 5.980060 7.133156 2.669235 1.666917 3.180585 40 H 6.673069 7.864139 3.515532 2.244257 4.126701 41 O 6.171514 7.502566 2.732479 1.664414 4.620860 42 H 6.491291 7.779673 2.791886 2.226296 4.732441 11 12 13 14 15 11 C 0.000000 12 C 2.710847 0.000000 13 C 5.694589 6.635159 0.000000 14 C 6.427115 7.672386 1.397839 0.000000 15 C 6.245249 6.623266 1.398592 2.388065 0.000000 16 C 7.500013 8.549389 2.432908 1.390007 2.766934 17 C 7.343352 7.616195 2.434644 2.769823 1.389436 18 C 7.911406 8.525056 2.816160 2.406894 2.404822 19 H 6.382449 7.975027 2.145117 1.084498 3.373764 20 H 6.047865 6.059194 2.147310 3.375024 1.085491 21 H 8.197277 9.420684 3.410534 2.148591 3.850505 22 H 7.937845 7.861892 3.412103 3.853397 2.148395 23 H 8.856390 9.377911 3.899392 3.390102 3.388246 24 H 3.215014 1.092606 6.800297 7.950918 6.760202 25 H 3.633404 1.087475 7.005659 8.044242 6.797887 26 C 1.535079 2.454667 7.102214 7.918003 7.556141 27 C 2.479903 1.533840 7.569083 8.466017 7.762184 28 H 6.592329 6.529920 6.251750 6.340026 5.908662 29 H 3.930486 2.680007 6.804685 7.562733 6.607483 30 H 3.678942 4.618030 2.737842 3.317903 3.089578 31 H 2.174480 3.425583 7.850534 8.543188 8.407917 32 H 2.159971 2.767859 7.253696 8.166929 7.715136 33 H 2.802255 2.166622 7.821595 8.598701 8.005561 34 H 1.091896 3.324611 5.851830 6.386115 6.447447 35 H 1.086605 3.538913 5.253263 5.953216 5.989126 36 H 5.874379 5.096628 7.373557 7.822681 7.016401 37 H 5.743185 6.349939 3.948137 3.878173 3.873032 38 H 3.446151 2.178203 8.539260 9.487130 8.689543 39 O 5.156334 5.752955 2.835980 4.078698 3.207591 40 H 6.086022 6.686973 3.064810 4.190065 3.399353 41 O 5.352694 7.023076 2.785033 3.141726 4.042271 42 H 5.005817 6.938879 3.587154 3.874334 4.859967 16 17 18 19 20 16 C 0.000000 17 C 2.400520 0.000000 18 C 1.389003 1.388869 0.000000 19 H 2.142250 3.854246 3.385664 0.000000 20 H 3.852366 2.140458 3.383661 4.275147 0.000000 21 H 1.083596 3.383322 2.145671 2.465960 4.935930 22 H 3.383953 1.083592 2.146508 4.937815 2.463142 23 H 2.148861 2.148462 1.083234 4.280646 4.278457 24 H 8.895400 7.842936 8.848484 8.263283 6.073954 25 H 8.780870 7.648444 8.602380 8.458568 6.195825 26 C 8.996300 8.677145 9.341643 7.884935 7.218618 27 C 9.403200 8.770720 9.542839 8.605060 7.317931 28 H 6.118486 5.667402 5.776464 6.903820 6.176724 29 H 8.077717 7.185549 7.903054 7.985394 6.283341 30 H 4.064323 3.879047 4.307135 3.701946 3.326362 31 H 9.625541 9.504312 10.067854 8.403691 8.152987 32 H 9.324203 8.928447 9.669124 8.124605 7.289177 33 H 9.437836 8.897082 9.575745 8.736765 7.657917 34 H 7.361365 7.414251 7.830120 6.292505 6.400350 35 H 7.143001 7.172647 7.685480 5.789598 5.853467 36 H 7.935106 7.136440 7.602786 8.341879 6.935744 37 H 3.759956 3.754543 3.695599 4.434639 4.423141 38 H 10.439482 9.715693 10.545050 9.630417 8.169507 39 O 5.219618 4.568332 5.422428 4.383585 2.804909 40 H 5.261907 4.654396 5.457702 4.490113 3.072736 41 O 4.507215 5.179149 5.370773 2.728768 4.363668 42 H 5.248197 6.016704 6.180481 3.308259 5.134807 21 22 23 24 25 21 H 0.000000 22 H 4.280251 0.000000 23 H 2.474416 2.475331 0.000000 24 H 9.819271 8.060264 9.740084 0.000000 25 H 9.665906 7.759772 9.372181 1.754734 0.000000 26 C 9.719234 9.184710 10.279995 2.807658 3.435341 27 C 10.181723 9.117133 10.407169 2.167070 2.222500 28 H 6.534026 5.760632 5.951475 7.417012 6.140887 29 H 8.829254 7.323397 8.539713 3.682928 2.129923 30 H 4.842162 4.560828 5.200065 5.148114 4.923089 31 H 10.268748 10.062778 10.995180 3.832233 4.312949 32 H 10.092430 9.430373 10.651710 2.680370 3.819881 33 H 10.153266 9.238907 10.377340 3.061294 2.491544 34 H 7.958293 8.042751 8.715975 4.050461 4.062233 35 H 7.818547 7.864547 8.683908 3.808981 4.509709 36 H 8.522089 7.149968 7.961240 6.061120 4.474696 37 H 4.245779 4.234969 4.141926 7.063876 6.310340 38 H 11.238767 10.012201 11.409483 2.445588 2.667412 39 O 6.166098 5.162065 6.468407 5.467662 6.328900 40 H 6.174835 5.233124 6.468988 6.356165 7.239592 41 O 5.098703 6.131419 6.416896 7.009336 7.750952 42 H 5.762204 6.973306 7.222380 6.935388 7.758669 26 27 28 29 30 26 C 0.000000 27 C 1.531840 0.000000 28 H 7.605490 7.130816 0.000000 29 H 4.214556 3.196737 4.266427 0.000000 30 H 5.110890 5.367226 4.296600 4.291703 0.000000 31 H 1.089295 2.185385 8.095859 4.835209 5.798530 32 H 1.092164 2.155728 8.443088 5.000767 5.594895 33 H 2.161480 1.093394 6.545970 2.690555 5.377544 34 H 2.189485 2.921766 6.023477 3.781119 3.564272 35 H 2.239851 3.435747 7.150608 4.892125 3.682359 36 H 6.434829 5.558801 2.473738 2.445881 4.951393 37 H 7.087157 7.058898 2.477908 4.941910 2.484370 38 H 2.187788 1.089560 8.050983 3.935481 6.419997 39 O 6.178937 6.746793 8.024490 7.001865 4.018533 40 H 7.102247 7.693689 8.701979 7.912650 4.769705 41 O 6.629926 7.593767 8.301255 7.947000 4.140726 42 H 6.217405 7.326690 8.615511 7.993289 4.428172 31 32 33 34 35 31 H 0.000000 32 H 1.759228 0.000000 33 H 2.467536 3.054162 0.000000 34 H 2.434042 3.058438 2.826032 0.000000 35 H 2.747023 2.454504 3.866406 1.764531 0.000000 36 H 6.908620 7.310387 4.854491 5.407429 6.725544 37 H 7.650489 7.761556 6.749508 5.294329 5.941554 38 H 2.607614 2.461123 1.761491 3.934281 4.306543 39 O 7.054599 5.907007 7.373502 5.813633 4.561231 40 H 7.959797 6.784766 8.332421 6.727517 5.437768 41 O 7.195555 6.529271 8.034411 5.676626 4.467754 42 H 6.675282 6.093739 7.775802 5.323683 4.025783 36 37 38 39 40 36 H 0.000000 37 H 4.285885 0.000000 38 H 6.290519 8.104067 0.000000 39 O 8.371819 6.113359 7.494831 0.000000 40 H 9.192494 6.692411 8.420121 0.959952 0.000000 41 O 9.059989 6.033251 8.473391 2.685110 2.805928 42 H 9.232498 6.432860 8.179288 3.243468 3.480665 41 42 41 O 0.000000 42 H 0.959571 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3588457 0.1889027 0.1384826 Leave Link 202 at Wed Feb 28 15:06:55 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1979.4739638617 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030411737 Hartrees. Nuclear repulsion after empirical dispersion term = 1979.4709226881 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3642 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.75% GePol: Cavity surface area = 403.456 Ang**2 GePol: Cavity volume = 506.918 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154368811 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1979.4554858070 Hartrees. Leave Link 301 at Wed Feb 28 15:06:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43773 LenP2D= 94192. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 15:06:58 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 15:06:58 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000042 0.000031 -0.000023 Rot= 1.000000 -0.000004 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46569408266 Leave Link 401 at Wed Feb 28 15:07:06 2018, MaxMem= 3087007744 cpu: 95.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 6.92D-15 for 2622 927. Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 9.58D-13 for 1824 1770. E= -1478.98381940393 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98381940393 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.48D-03 OVMax= 9.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -1478.98384371594 Delta-E= -0.000024312010 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98384371594 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.108D+01 Coeff: -0.812D-01 0.108D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.43D-04 DE=-2.43D-05 OVMax= 3.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-06 CP: 1.00D+00 1.12D+00 E= -1478.98384467359 Delta-E= -0.000000957649 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98384467359 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 6.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-01 0.515D+00 0.549D+00 Coeff: -0.640D-01 0.515D+00 0.549D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.55D-04 DE=-9.58D-07 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.13D+00 7.98D-01 E= -1478.98384507211 Delta-E= -0.000000398512 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98384507211 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.189D-01 0.209D+00 0.782D+00 Coeff: -0.108D-01 0.189D-01 0.209D+00 0.782D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=2.72D-05 DE=-3.99D-07 OVMax= 5.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.13D+00 8.73D-01 9.24D-01 E= -1478.98384510712 Delta-E= -0.000000035016 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98384510712 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.433D-01 0.417D-01 0.359D+00 0.641D+00 Coeff: 0.121D-02-0.433D-01 0.417D-01 0.359D+00 0.641D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.34D-05 DE=-3.50D-08 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.13D+00 9.01D-01 1.03D+00 8.83D-01 E= -1478.98384511250 Delta-E= -0.000000005378 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98384511250 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.202D-01-0.266D-03 0.784D-01 0.256D+00 0.685D+00 Coeff: 0.145D-02-0.202D-01-0.266D-03 0.784D-01 0.256D+00 0.685D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=2.84D-06 DE=-5.38D-09 OVMax= 6.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.60D-08 CP: 1.00D+00 1.13D+00 9.06D-01 1.04D+00 9.72D-01 CP: 1.02D+00 E= -1478.98384511284 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98384511284 IErMin= 7 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 3.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.282D-02-0.523D-02-0.147D-01 0.226D-01 0.282D+00 Coeff-Com: 0.717D+00 Coeff: 0.450D-03-0.282D-02-0.523D-02-0.147D-01 0.226D-01 0.282D+00 Coeff: 0.717D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.51D-06 DE=-3.43D-10 OVMax= 3.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.13D+00 9.07D-01 1.05D+00 9.92D-01 CP: 1.16D+00 1.02D+00 E= -1478.98384511293 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98384511293 IErMin= 8 ErrMin= 8.54D-08 ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-12 BMatP= 5.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04 0.192D-02-0.209D-02-0.191D-01-0.302D-01 0.172D-01 Coeff-Com: 0.331D+00 0.701D+00 Coeff: -0.200D-04 0.192D-02-0.209D-02-0.191D-01-0.302D-01 0.172D-01 Coeff: 0.331D+00 0.701D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=5.48D-07 DE=-8.87D-11 OVMax= 1.22D-06 Error on total polarization charges = 0.00866 SCF Done: E(RM062X) = -1478.98384511 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473691290605D+03 PE=-7.439180324248D+03 EE= 2.507049702723D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.69 (included in total energy above) Leave Link 502 at Wed Feb 28 15:22:06 2018, MaxMem= 3087007744 cpu: 10724.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 15:22:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50267991D+02 Leave Link 801 at Wed Feb 28 15:22:09 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 15:22:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 15:22:10 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 15:22:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 15:22:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43773 LenP2D= 94192. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 15:22:33 2018, MaxMem= 3087007744 cpu: 267.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 15:22:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 15:26:54 2018, MaxMem= 3087007744 cpu: 3131.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.22293110D+00-1.06366207D+00 3.11626531D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001261323 0.001460964 -0.000681358 2 6 -0.000375832 0.000165854 -0.000176817 3 6 -0.000272065 0.000151853 -0.000309547 4 6 -0.000257776 0.000040168 0.000044472 5 6 -0.000072464 0.000021684 -0.000300564 6 6 -0.000068307 -0.000059875 0.000048824 7 6 0.000027758 -0.000070779 -0.000106749 8 8 0.000662137 -0.000297262 0.000717435 9 14 0.001151965 -0.000613512 0.000539490 10 1 0.000184513 -0.000103725 0.000079617 11 6 -0.000706376 0.000711743 -0.000730980 12 6 -0.000186131 -0.000118096 0.000170535 13 6 0.000203973 -0.000106627 0.000063217 14 6 0.000131621 -0.000062959 0.000012268 15 6 0.000131122 -0.000057025 0.000030488 16 6 -0.000009060 0.000033320 -0.000057656 17 6 -0.000015066 0.000041643 -0.000043072 18 6 -0.000082535 0.000084435 -0.000085598 19 1 0.000015979 -0.000008390 0.000002308 20 1 0.000015865 -0.000008506 0.000005378 21 1 -0.000004688 0.000005286 -0.000006986 22 1 -0.000005662 0.000006445 -0.000004834 23 1 -0.000015192 0.000012440 -0.000011397 24 1 0.000014250 -0.000030549 0.000004791 25 1 -0.000022389 -0.000005555 0.000013869 26 6 -0.000330147 0.000095764 0.000018864 27 6 -0.000415672 -0.000348179 0.000568480 28 1 0.000015053 -0.000012791 -0.000009665 29 1 -0.000026459 0.000017049 -0.000030470 30 1 -0.000025818 0.000000321 0.000014982 31 1 -0.000055564 0.000004021 0.000017281 32 1 0.000035480 0.000008367 -0.000010404 33 1 -0.000091408 -0.000024128 0.000048757 34 1 -0.000143318 0.000047515 -0.000062857 35 1 -0.000048625 0.000107241 -0.000112662 36 1 0.000000954 0.000000018 -0.000037005 37 1 0.000000065 -0.000011222 0.000012123 38 1 -0.000019745 -0.000057359 0.000089925 39 8 0.000964925 -0.000504126 0.000155618 40 1 0.000071176 -0.000022684 0.000001549 41 8 0.000827535 -0.000471355 0.000109932 42 1 0.000057248 -0.000021430 0.000008415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460964 RMS 0.000315896 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 15:26:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 300 Point Number: 31 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.980047 -0.371829 -1.061626 2 6 1.865452 -0.457331 0.731946 3 6 3.027467 -0.549659 1.500667 4 6 0.614840 -0.467831 1.349426 5 6 2.936894 -0.635856 2.881285 6 6 0.538023 -0.544274 2.732454 7 6 1.692639 -0.625021 3.497624 8 8 -0.662348 -0.479613 -1.370343 9 14 -1.955562 0.408671 -1.437381 10 1 1.195229 0.647706 -1.577618 11 6 1.796637 -1.980466 -1.884465 12 6 3.709012 -0.082964 -1.582802 13 6 -2.579012 0.969903 0.255012 14 6 -3.515898 0.228158 0.980280 15 6 -2.040491 2.102886 0.873400 16 6 -3.894616 0.593959 2.266701 17 6 -2.410414 2.477595 2.159200 18 6 -3.339436 1.720128 2.860712 19 1 -3.962438 -0.647583 0.522222 20 1 -1.317527 2.705851 0.332986 21 1 -4.626525 0.004232 2.805878 22 1 -1.977603 3.360850 2.613852 23 1 -3.633931 2.009683 3.862124 24 1 3.650511 0.585735 -2.444896 25 1 4.319393 0.413138 -0.831856 26 6 3.054439 -2.140935 -2.749712 27 6 4.217966 -1.462171 -2.020316 28 1 1.625352 -0.682807 4.576614 29 1 4.005752 -0.556928 1.038218 30 1 -0.272943 -0.427108 0.730595 31 1 3.256847 -3.193240 -2.945279 32 1 2.897435 -1.652026 -3.713631 33 1 4.498222 -2.052352 -1.143586 34 1 1.754298 -2.726343 -1.088154 35 1 0.845593 -1.990998 -2.409931 36 1 3.839568 -0.706453 3.473861 37 1 -0.434701 -0.538170 3.207203 38 1 5.100571 -1.372574 -2.652867 39 8 -1.676889 1.807659 -2.299812 40 1 -2.463356 2.323325 -2.492338 41 8 -3.290406 -0.329574 -2.103311 42 1 -3.074163 -1.100471 -2.632210 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11139 NET REACTION COORDINATE UP TO THIS POINT = 3.45347 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. Point Number 32 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 15:26:54 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.977572 -0.369071 -1.062946 2 6 0 1.863304 -0.456348 0.730905 3 6 0 3.025880 -0.548801 1.498873 4 6 0 0.613340 -0.467612 1.349683 5 6 0 2.936482 -0.635753 2.879538 6 6 0 0.537629 -0.544638 2.732732 7 6 0 1.692806 -0.625438 3.497001 8 8 0 -0.659538 -0.480978 -1.367246 9 14 0 -1.952758 0.407191 -1.436058 10 1 0 1.198432 0.653819 -1.578292 11 6 0 1.792496 -1.976391 -1.888547 12 6 0 3.707909 -0.083582 -1.581866 13 6 0 -2.577829 0.969302 0.255368 14 6 0 -3.515144 0.227809 0.980340 15 6 0 -2.039732 2.102570 0.873579 16 6 0 -3.894669 0.594159 2.266367 17 6 0 -2.410496 2.477839 2.158965 18 6 0 -3.339908 1.720617 2.860220 19 1 0 -3.961310 -0.648178 0.522389 20 1 0 -1.316375 2.705266 0.333387 21 1 0 -4.626857 0.004620 2.805368 22 1 0 -1.977995 3.361297 2.613510 23 1 0 -3.635014 2.010575 3.861335 24 1 0 3.651514 0.583872 -2.445087 25 1 0 4.318066 0.412870 -0.831000 26 6 0 3.052606 -2.140391 -2.749595 27 6 0 4.215497 -1.464020 -2.017060 28 1 0 1.626431 -0.683723 4.576022 29 1 0 4.003879 -0.555700 1.035909 30 1 0 -0.274924 -0.427127 0.731723 31 1 0 3.253069 -3.193270 -2.944021 32 1 0 2.899885 -1.651555 -3.714278 33 1 0 4.492002 -2.054440 -1.139295 34 1 0 1.744496 -2.722676 -1.092851 35 1 0 0.843214 -1.983640 -2.417231 36 1 0 3.839715 -0.706500 3.471248 37 1 0 -0.434773 -0.538993 3.208156 38 1 0 5.100099 -1.376542 -2.647108 39 8 0 -1.672715 1.805485 -2.299131 40 1 0 -2.458575 2.321847 -2.492209 41 8 0 -3.286824 -0.331575 -2.102824 42 1 0 -3.070102 -1.102248 -2.631827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799604 0.000000 3 C 2.773837 1.396390 0.000000 4 C 2.773376 1.394784 2.418511 0.000000 5 C 4.066179 2.408427 1.386286 2.786703 0.000000 6 C 4.063426 2.402607 2.777376 1.387260 2.405067 7 C 4.576018 2.776500 2.403222 2.408554 1.388559 8 O 2.656966 3.281398 4.669212 3.000349 5.566910 9 Si 4.023591 4.472555 5.857864 3.887221 6.604299 10 H 1.385260 2.647058 3.775554 3.189510 4.955407 11 C 1.816411 3.029368 3.877353 3.762041 5.083370 12 C 1.828892 2.981683 3.189443 4.279931 4.561153 13 C 4.927562 4.688526 5.937381 3.666853 6.314277 14 C 5.890773 5.427521 6.607344 4.202904 6.780572 15 C 5.098810 4.669272 5.751624 3.724420 6.023702 16 C 6.818750 6.051071 7.056161 4.721210 6.968019 17 C 6.143349 5.377190 6.257032 4.298163 6.229274 18 C 6.930629 6.028812 6.893967 4.764268 6.704172 19 H 6.153170 5.831501 7.055793 4.652359 7.289433 20 H 4.717137 4.501575 5.549998 3.850170 5.977632 21 H 7.663027 6.829208 7.783160 5.459093 7.590762 22 H 6.563420 5.733602 6.447483 4.792997 6.340288 23 H 7.836605 6.790936 7.516591 5.522529 7.152030 24 H 2.370759 3.790340 4.150806 4.973570 5.509119 25 H 2.478537 3.036602 2.832467 4.388123 4.095911 26 C 2.671715 4.045284 4.536889 5.054927 5.827912 27 C 2.667876 3.754934 3.822905 5.030241 5.128214 28 H 5.658646 3.859111 3.383121 3.388558 2.143967 29 H 2.923345 2.164477 1.082066 3.406166 2.131834 30 H 2.880615 2.138427 3.390963 1.082833 3.869077 31 H 3.625112 4.788243 5.175339 5.730032 6.368277 32 H 3.086258 4.718334 5.329999 5.680995 6.671702 33 H 3.027979 3.600222 3.372891 4.874120 4.536886 34 H 2.365307 2.911433 3.617280 3.511523 4.642839 35 H 2.393259 3.644717 4.707299 4.067041 5.852720 36 H 4.913283 3.387958 2.139500 3.868799 1.082108 37 H 4.908217 3.380053 3.859775 2.134844 3.388615 38 H 3.643452 4.768079 4.709215 6.077129 5.981123 39 O 4.425092 5.176913 6.484157 4.868969 7.350030 40 H 5.381749 6.065102 7.365365 5.654898 8.167601 41 O 5.366248 5.879576 7.271152 5.210527 7.977844 42 H 5.336473 6.005301 7.384442 5.461037 8.165280 6 7 8 9 10 6 C 0.000000 7 C 1.387469 0.000000 8 O 4.271660 5.405117 0.000000 9 Si 4.948415 6.220252 1.570350 0.000000 10 H 4.523040 5.257329 2.187317 3.164024 0.000000 11 C 4.998083 5.553300 2.918987 4.462414 2.714254 12 C 5.373919 5.490823 4.390737 5.683772 2.615578 13 C 4.258571 5.593720 2.901039 1.888810 4.209748 14 C 4.482468 5.846739 3.764043 2.883090 5.380137 15 C 4.136055 5.315658 3.687947 2.866408 4.312337 16 C 4.599959 5.849937 4.982484 4.184965 6.381586 17 C 4.260987 5.315803 4.924897 4.173882 5.506223 18 C 4.492541 5.589068 5.468352 4.701838 6.437001 19 H 5.013660 6.388886 3.807936 2.997266 5.721101 20 H 4.444779 5.491558 3.670932 2.969354 3.766591 21 H 5.194119 6.388542 5.778074 5.030166 7.319285 22 H 4.647462 5.490846 5.687515 5.012622 5.915347 23 H 5.021336 5.955416 6.511479 5.784739 7.402198 24 H 6.146514 6.372393 4.569553 5.697124 2.602660 25 H 5.282871 5.167367 5.085574 6.299949 3.216927 26 C 6.239187 6.569940 4.294712 5.767948 3.552116 27 C 6.077212 6.121443 5.015436 6.471968 3.712202 28 H 2.145356 1.082630 6.370965 7.081369 6.312510 29 H 3.859304 3.376818 5.246731 6.520683 4.020885 30 H 2.162889 3.399714 2.134595 2.865395 2.945401 31 H 6.827473 7.107387 5.015101 6.506758 4.570213 32 H 6.954816 7.383259 4.421345 5.742548 3.573811 33 H 5.736651 5.601142 5.391299 6.905260 4.286606 34 H 4.564588 5.046565 3.298466 4.856289 3.454643 35 H 5.355953 6.127370 2.370384 3.807391 2.790374 36 H 3.387533 2.148594 6.610988 7.672985 5.858729 37 H 1.082416 2.148836 4.581287 4.976773 5.196176 38 H 7.102878 7.065684 5.967705 7.375035 4.526339 39 O 5.977319 7.129605 2.668867 1.666896 3.176386 40 H 6.670381 7.860731 3.515381 2.244373 4.122045 41 O 6.168828 7.499408 2.732404 1.664358 4.622084 42 H 6.488847 7.776578 2.792125 2.226371 4.734351 11 12 13 14 15 11 C 0.000000 12 C 2.710274 0.000000 13 C 5.689747 6.632834 0.000000 14 C 6.423399 7.670355 1.397840 0.000000 15 C 6.241253 6.621468 1.398581 2.388089 0.000000 16 C 7.497659 8.547949 2.432883 1.390007 2.766940 17 C 7.340821 7.615088 2.434618 2.769844 1.389428 18 C 7.909503 8.524024 2.816113 2.406893 2.404806 19 H 6.378327 7.972677 2.145125 1.084498 3.373783 20 H 6.043177 6.057169 2.147305 3.375044 1.085492 21 H 8.195447 9.419338 3.410518 2.148592 3.850510 22 H 7.935744 7.861162 3.412078 3.853417 2.148387 23 H 8.855220 9.377231 3.899345 3.390097 3.388226 24 H 3.212574 1.092623 6.800421 7.951183 6.760937 25 H 3.633934 1.087454 7.003084 8.042038 6.795754 26 C 1.534984 2.454277 7.099422 7.915562 7.553940 27 C 2.479914 1.533835 7.565333 8.462240 7.759140 28 H 6.594636 6.527810 6.251107 6.340001 5.908660 29 H 3.932050 2.676423 6.801012 7.559939 6.604392 30 H 3.679709 4.618839 2.735014 3.315083 3.087724 31 H 2.174418 3.425274 7.846175 8.538916 8.404388 32 H 2.159889 2.767422 7.254814 8.168478 7.716326 33 H 2.802642 2.166784 7.814769 8.591618 7.999746 34 H 1.091961 3.325499 5.842164 6.377091 6.439738 35 H 1.086599 3.537588 5.250351 5.952249 5.986478 36 H 5.876319 5.093070 7.371233 7.821222 7.014746 37 H 5.744843 6.349293 3.947987 3.878122 3.873500 38 H 3.446080 2.178229 8.536857 9.484447 8.687730 39 O 5.145761 5.747534 2.836176 4.079035 3.207654 40 H 6.075431 6.681342 3.064764 4.190456 3.398829 41 O 5.343298 7.018489 2.784964 3.141805 4.042187 42 H 4.996144 6.934084 3.587415 3.874901 4.860081 16 17 18 19 20 16 C 0.000000 17 C 2.400532 0.000000 18 C 1.389003 1.388867 0.000000 19 H 2.142265 3.854268 3.385673 0.000000 20 H 3.852373 2.140457 3.383652 4.275159 0.000000 21 H 1.083595 3.383328 2.145668 2.465987 4.935936 22 H 3.383962 1.083590 2.146510 4.937835 2.463144 23 H 2.148855 2.148452 1.083233 4.280654 4.278446 24 H 8.896224 7.844257 8.849772 8.263108 6.074550 25 H 8.779270 7.647061 8.601156 8.456096 6.193368 26 C 8.994569 8.675684 9.340324 7.882106 7.216174 27 C 9.399929 8.768194 9.540122 8.600848 7.314996 28 H 6.119643 5.668722 5.778352 6.903336 6.176188 29 H 8.076093 7.183859 7.901959 7.982261 6.279534 30 H 4.062107 3.877694 4.305512 3.698936 3.324932 31 H 9.622002 9.501468 10.064932 8.398855 8.149475 32 H 9.326163 8.930118 9.671121 8.126014 7.289878 33 H 9.431324 8.891825 9.570057 8.729104 7.652505 34 H 7.354313 7.408347 7.824371 6.282417 6.392624 35 H 7.143436 7.171679 7.685800 5.788633 5.849407 36 H 7.934996 7.136333 7.603371 8.339974 6.933367 37 H 3.760569 3.755737 3.696851 4.434155 4.423430 38 H 10.437038 9.714094 10.543092 9.627324 8.167965 39 O 5.219977 4.568478 5.422696 4.383960 2.804770 40 H 5.262254 4.654037 5.457722 4.490775 3.071747 41 O 4.507360 5.179151 5.370858 2.728904 4.363508 42 H 5.248810 6.016958 6.180933 3.309004 5.134706 21 22 23 24 25 21 H 0.000000 22 H 4.280253 0.000000 23 H 2.474404 2.475324 0.000000 24 H 9.820094 8.061940 9.741660 0.000000 25 H 9.664445 7.758754 9.371348 1.754654 0.000000 26 C 9.717656 9.183595 10.279066 2.805891 3.435337 27 C 10.178406 9.115109 10.404753 2.166828 2.222606 28 H 6.535491 5.762423 5.954227 7.416451 6.138674 29 H 8.828055 7.322193 8.539409 3.679690 2.126545 30 H 4.840014 4.560014 5.198757 5.150841 4.923745 31 H 10.265243 10.060444 10.992660 3.830730 4.313157 32 H 10.094580 9.432036 10.653920 2.678231 3.819212 33 H 10.146610 9.234425 10.372032 3.061405 2.492573 34 H 7.951628 8.037958 8.711300 4.049509 4.064909 35 H 7.819872 7.863582 8.684968 3.805186 4.509322 36 H 8.522437 7.150415 7.962804 6.058341 4.471146 37 H 4.246330 4.236437 4.143487 7.065248 6.309541 38 H 11.236138 10.011026 11.407656 2.445901 2.666799 39 O 6.166521 5.162150 6.468695 5.464527 6.323310 40 H 6.175380 5.232570 6.469036 6.352635 7.233718 41 O 5.098928 6.131407 6.417017 7.006834 7.746360 42 H 5.762962 6.973485 7.222876 6.932387 7.753940 26 27 28 29 30 26 C 0.000000 27 C 1.531797 0.000000 28 H 7.603981 7.126070 0.000000 29 H 4.212624 3.192248 4.266270 0.000000 30 H 5.111488 5.366082 4.296467 4.291529 0.000000 31 H 1.089284 2.185367 8.092887 4.833252 5.797359 32 H 1.092199 2.155587 8.443190 4.998397 5.598710 33 H 2.161554 1.093399 6.538747 2.686261 5.373308 34 H 2.189751 2.923051 6.025561 3.785791 3.560431 35 H 2.239743 3.435468 7.156033 4.894179 3.686309 36 H 6.432299 5.553069 2.473798 2.445520 4.951091 37 H 7.086684 7.055748 2.478017 4.941718 2.484107 38 H 2.187738 1.089556 8.044873 3.929388 6.419405 39 O 6.172643 6.740940 8.021736 6.994384 4.015526 40 H 7.095839 7.687769 8.699460 7.905138 4.766437 41 O 6.624085 7.587794 8.298860 7.940796 4.137068 42 H 6.211213 7.320435 8.613110 7.987002 4.425186 31 32 33 34 35 31 H 0.000000 32 H 1.759239 0.000000 33 H 2.467574 3.054127 0.000000 34 H 2.433944 3.058449 2.827983 0.000000 35 H 2.747383 2.454079 3.866754 1.764219 0.000000 36 H 6.905349 7.308091 4.847631 5.411645 6.729360 37 H 7.648179 7.763880 6.743146 5.293046 5.946868 38 H 2.607715 2.460778 1.761485 3.935463 4.306098 39 O 7.047466 5.904442 7.365322 5.799714 4.549869 40 H 7.952580 6.781922 8.324229 6.713510 5.426292 41 O 7.187984 6.527978 8.025384 5.661413 4.459303 42 H 6.667258 6.092141 7.766578 5.307974 4.017081 36 37 38 39 40 36 H 0.000000 37 H 4.285852 0.000000 38 H 6.282659 8.100643 0.000000 39 O 8.366255 6.112224 7.491155 0.000000 40 H 9.187065 6.691363 8.416391 0.959940 0.000000 41 O 9.055298 6.031893 8.469279 2.685314 2.806824 42 H 9.227660 6.431766 8.174818 3.243191 3.481074 41 42 41 O 0.000000 42 H 0.959557 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3590947 0.1890793 0.1386104 Leave Link 202 at Wed Feb 28 15:26:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1980.0296538183 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030424168 Hartrees. Nuclear repulsion after empirical dispersion term = 1980.0266114015 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3638 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 403.285 Ang**2 GePol: Cavity volume = 506.771 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154331053 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1980.0111782962 Hartrees. Leave Link 301 at Wed Feb 28 15:26:55 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43776 LenP2D= 94206. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 15:26:58 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 15:26:58 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000044 0.000020 -0.000023 Rot= 1.000000 -0.000003 0.000007 0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46564786628 Leave Link 401 at Wed Feb 28 15:27:06 2018, MaxMem= 3087007744 cpu: 95.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 6.50D-15 for 1473 1220. Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 7.99D-13 for 1823 1769. E= -1478.98391549806 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98391549806 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.46D-03 OVMax= 9.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 E= -1478.98393896999 Delta-E= -0.000023471934 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98393896999 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-01 0.108D+01 Coeff: -0.764D-01 0.108D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=2.37D-04 DE=-2.35D-05 OVMax= 3.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.12D+00 E= -1478.98393982722 Delta-E= -0.000000857229 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98393982722 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.535D+00 0.530D+00 Coeff: -0.655D-01 0.535D+00 0.530D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.77D-04 DE=-8.57D-07 OVMax= 1.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.13D+00 7.58D-01 E= -1478.98394027842 Delta-E= -0.000000451199 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98394027842 IErMin= 4 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.257D-01 0.190D+00 0.795D+00 Coeff: -0.114D-01 0.257D-01 0.190D+00 0.795D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=2.90D-05 DE=-4.51D-07 OVMax= 5.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.13D+00 8.39D-01 9.03D-01 E= -1478.98394030861 Delta-E= -0.000000030183 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98394030861 IErMin= 5 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.438D-01 0.370D-01 0.385D+00 0.621D+00 Coeff: 0.113D-02-0.438D-01 0.370D-01 0.385D+00 0.621D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.48D-05 DE=-3.02D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.13D+00 8.56D-01 1.02D+00 9.05D-01 E= -1478.98394031433 Delta-E= -0.000000005722 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98394031433 IErMin= 6 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.202D-01-0.190D-02 0.797D-01 0.238D+00 0.703D+00 Coeff: 0.146D-02-0.202D-01-0.190D-02 0.797D-01 0.238D+00 0.703D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=2.78D-06 DE=-5.72D-09 OVMax= 6.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.36D-08 CP: 1.00D+00 1.13D+00 8.61D-01 1.03D+00 9.86D-01 CP: 1.01D+00 E= -1478.98394031473 Delta-E= -0.000000000405 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98394031473 IErMin= 7 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.319D-02-0.491D-02-0.132D-01 0.251D-01 0.288D+00 Coeff-Com: 0.708D+00 Coeff: 0.475D-03-0.319D-02-0.491D-02-0.132D-01 0.251D-01 0.288D+00 Coeff: 0.708D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.32D-06 DE=-4.05D-10 OVMax= 3.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.13D+00 8.61D-01 1.04D+00 1.01D+00 CP: 1.13D+00 1.02D+00 E= -1478.98394031475 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98394031475 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04 0.228D-02-0.176D-02-0.210D-01-0.317D-01 0.224D-02 Coeff-Com: 0.333D+00 0.717D+00 Coeff: -0.458D-04 0.228D-02-0.176D-02-0.210D-01-0.317D-01 0.224D-02 Coeff: 0.333D+00 0.717D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=5.38D-07 DE=-2.14D-11 OVMax= 1.31D-06 Error on total polarization charges = 0.00866 SCF Done: E(RM062X) = -1478.98394031 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473692092952D+03 PE=-7.440292068138D+03 EE= 2.507604856576D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.68 (included in total energy above) Leave Link 502 at Wed Feb 28 15:42:02 2018, MaxMem= 3087007744 cpu: 10686.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 15:42:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49947535D+02 Leave Link 801 at Wed Feb 28 15:42:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 15:42:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 15:42:03 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 15:42:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 15:42:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43776 LenP2D= 94206. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 15:42:25 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 15:42:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 15:46:48 2018, MaxMem= 3087007744 cpu: 3132.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.20622675D+00-1.05660929D+00 3.06852284D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001124303 0.001030295 -0.000549507 2 6 -0.000366789 0.000171933 -0.000180397 3 6 -0.000279580 0.000152036 -0.000311620 4 6 -0.000256428 0.000038363 0.000047952 5 6 -0.000069197 0.000021600 -0.000306746 6 6 -0.000066574 -0.000063628 0.000047752 7 6 0.000034649 -0.000070196 -0.000109767 8 8 0.000699064 -0.000287800 0.000707742 9 14 0.001102547 -0.000563851 0.000531000 10 1 -0.000040146 0.000216821 -0.000059474 11 6 -0.000733324 0.000686735 -0.000697436 12 6 -0.000181243 -0.000115966 0.000163039 13 6 0.000209193 -0.000105747 0.000059791 14 6 0.000131427 -0.000061057 0.000008518 15 6 0.000132298 -0.000052086 0.000031268 16 6 -0.000009346 0.000033773 -0.000060347 17 6 -0.000015576 0.000042147 -0.000040847 18 6 -0.000082988 0.000083970 -0.000086559 19 1 0.000015764 -0.000008276 0.000002609 20 1 0.000016205 -0.000008014 0.000006627 21 1 -0.000004428 0.000005403 -0.000007886 22 1 -0.000005524 0.000005917 -0.000004919 23 1 -0.000015058 0.000012082 -0.000011897 24 1 0.000014512 -0.000027194 -0.000001830 25 1 -0.000012865 -0.000000482 0.000011586 26 6 -0.000315059 0.000102463 0.000018123 27 6 -0.000417980 -0.000296557 0.000568544 28 1 0.000015824 -0.000012659 -0.000009557 29 1 -0.000027437 0.000017598 -0.000033071 30 1 -0.000025708 -0.000001181 0.000021884 31 1 -0.000053749 -0.000004150 0.000017995 32 1 0.000035491 -0.000002559 0.000007693 33 1 -0.000092428 -0.000024252 0.000054313 34 1 -0.000140476 0.000078297 -0.000097068 35 1 0.000002756 0.000101050 -0.000086120 36 1 0.000001469 -0.000000606 -0.000037493 37 1 0.000000073 -0.000012049 0.000014022 38 1 -0.000009902 -0.000060029 0.000087735 39 8 0.000974794 -0.000511978 0.000164937 40 1 0.000059539 -0.000016140 -0.000000411 41 8 0.000843954 -0.000457959 0.000121135 42 1 0.000056545 -0.000036065 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124303 RMS 0.000293170 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 15:46:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 300 Point Number: 32 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.977572 -0.369071 -1.062946 2 6 1.863304 -0.456348 0.730905 3 6 3.025880 -0.548801 1.498873 4 6 0.613340 -0.467612 1.349683 5 6 2.936482 -0.635753 2.879538 6 6 0.537629 -0.544638 2.732732 7 6 1.692806 -0.625438 3.497001 8 8 -0.659538 -0.480978 -1.367246 9 14 -1.952758 0.407191 -1.436058 10 1 1.198432 0.653819 -1.578292 11 6 1.792496 -1.976391 -1.888547 12 6 3.707909 -0.083582 -1.581866 13 6 -2.577829 0.969302 0.255368 14 6 -3.515144 0.227809 0.980340 15 6 -2.039732 2.102570 0.873579 16 6 -3.894669 0.594159 2.266367 17 6 -2.410496 2.477839 2.158965 18 6 -3.339908 1.720617 2.860220 19 1 -3.961310 -0.648178 0.522389 20 1 -1.316375 2.705266 0.333387 21 1 -4.626857 0.004620 2.805368 22 1 -1.977995 3.361297 2.613510 23 1 -3.635014 2.010575 3.861335 24 1 3.651514 0.583872 -2.445087 25 1 4.318066 0.412870 -0.831000 26 6 3.052606 -2.140391 -2.749595 27 6 4.215497 -1.464020 -2.017060 28 1 1.626431 -0.683723 4.576022 29 1 4.003879 -0.555700 1.035909 30 1 -0.274924 -0.427127 0.731723 31 1 3.253069 -3.193270 -2.944021 32 1 2.899885 -1.651555 -3.714278 33 1 4.492002 -2.054440 -1.139295 34 1 1.744496 -2.722676 -1.092851 35 1 0.843214 -1.983640 -2.417231 36 1 3.839715 -0.706500 3.471248 37 1 -0.434773 -0.538993 3.208156 38 1 5.100099 -1.376542 -2.647108 39 8 -1.672715 1.805485 -2.299131 40 1 -2.458575 2.321847 -2.492209 41 8 -3.286824 -0.331575 -2.102824 42 1 -3.070102 -1.102248 -2.631827 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11142 NET REACTION COORDINATE UP TO THIS POINT = 3.56489 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. Point Number 33 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 15:46:50 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.974848 -0.366540 -1.064293 2 6 0 1.861138 -0.455408 0.729854 3 6 0 3.024283 -0.547920 1.497044 4 6 0 0.611857 -0.467408 1.349990 5 6 0 2.936102 -0.635605 2.877757 6 6 0 0.537267 -0.545002 2.733047 7 6 0 1.693028 -0.625832 3.496379 8 8 0 -0.656514 -0.482088 -1.364197 9 14 0 -1.949978 0.405788 -1.434739 10 1 0 1.201057 0.661392 -1.579038 11 6 0 1.788399 -1.972397 -1.892622 12 6 0 3.706767 -0.084225 -1.580896 13 6 0 -2.576623 0.968700 0.255722 14 6 0 -3.514378 0.227454 0.980381 15 6 0 -2.038969 2.102264 0.873761 16 6 0 -3.894721 0.594345 2.266012 17 6 0 -2.410589 2.478077 2.158732 18 6 0 -3.340389 1.721089 2.859718 19 1 0 -3.960178 -0.648775 0.522538 20 1 0 -1.315214 2.704702 0.333817 21 1 0 -4.627186 0.004983 2.804825 22 1 0 -1.978395 3.361730 2.613181 23 1 0 -3.636100 2.011431 3.860540 24 1 0 3.652403 0.581987 -2.445248 25 1 0 4.316753 0.412655 -0.830180 26 6 0 3.050871 -2.139846 -2.749420 27 6 0 4.213082 -1.465733 -2.013785 28 1 0 1.627594 -0.684618 4.575432 29 1 0 4.001974 -0.554459 1.033518 30 1 0 -0.276936 -0.427190 0.732997 31 1 0 3.249407 -3.193329 -2.942630 32 1 0 2.902328 -1.651203 -3.714835 33 1 0 4.485796 -2.056409 -1.134973 34 1 0 1.734858 -2.718950 -1.097574 35 1 0 0.841076 -1.976712 -2.424550 36 1 0 3.839907 -0.706498 3.468583 37 1 0 -0.434798 -0.539835 3.209177 38 1 0 5.099729 -1.380482 -2.641303 39 8 0 -1.668540 1.803329 -2.298433 40 1 0 -2.453811 2.320374 -2.492171 41 8 0 -3.283145 -0.333623 -2.102321 42 1 0 -3.066135 -1.104159 -2.631426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799942 0.000000 3 C 2.773925 1.396440 0.000000 4 C 2.774289 1.394781 2.418244 0.000000 5 C 4.066468 2.408631 1.386302 2.786481 0.000000 6 C 4.064268 2.402799 2.777221 1.387239 2.404903 7 C 4.576722 2.776862 2.403259 2.408529 1.388532 8 O 2.650917 3.274803 4.662542 2.995963 5.560992 9 Si 4.017210 4.466736 5.852194 3.883321 6.599689 10 H 1.385770 2.648383 3.774768 3.193830 4.955361 11 C 1.816499 3.030499 3.878966 3.763479 5.085346 12 C 1.829241 2.980551 3.186614 4.279647 4.558237 13 C 4.923535 4.684721 5.933900 3.664183 6.311814 14 C 5.887709 5.424503 6.604712 4.200626 6.778908 15 C 5.095269 4.666180 5.748781 3.722484 6.021898 16 C 6.816603 6.049106 7.054694 4.719711 6.967579 17 C 6.140992 5.375377 6.255583 4.297106 6.228893 18 C 6.928766 6.027383 6.893064 4.763302 6.704377 19 H 6.149977 5.828215 7.052838 4.649847 7.287379 20 H 4.712934 4.498040 5.546520 3.848181 5.975197 21 H 7.661263 6.827578 7.782093 5.457772 7.590718 22 H 6.561398 5.732319 6.446543 4.792427 6.340424 23 H 7.835271 6.790149 7.516455 5.522015 7.153077 24 H 2.370850 3.790262 4.148841 4.974934 5.507267 25 H 2.479209 3.035998 2.830045 4.387927 4.093146 26 C 2.672469 4.044520 4.535128 5.054799 5.825893 27 C 2.668230 3.752326 3.818578 5.027967 5.123180 28 H 5.659351 3.859475 3.383179 3.388566 2.143990 29 H 2.923246 2.164533 1.082026 3.405969 2.131640 30 H 2.881746 2.138263 3.390632 1.082705 3.868726 31 H 3.625381 4.786506 5.172965 5.728341 6.365297 32 H 3.088034 4.719032 5.328770 5.683315 6.670446 33 H 3.027460 3.595777 3.367353 4.869021 4.530148 34 H 2.364854 2.911883 3.620501 3.510148 4.646135 35 H 2.393406 3.647624 4.710280 4.071571 5.856804 36 H 4.913348 3.388098 2.139476 3.868580 1.082112 37 H 4.909070 3.380162 3.859625 2.134786 3.388506 38 H 3.644162 4.765388 4.703886 6.074958 5.974625 39 O 4.416527 5.170208 6.477392 4.864920 7.344663 40 H 5.373208 6.058482 7.358700 5.650863 8.162420 41 O 5.359577 5.873644 7.265328 5.206475 7.973167 42 H 5.330243 5.999759 7.378811 5.457541 8.160728 6 7 8 9 10 6 C 0.000000 7 C 1.387441 0.000000 8 O 4.268077 5.400575 0.000000 9 Si 4.945789 6.217045 1.570461 0.000000 10 H 4.526597 5.259167 2.191866 3.164677 0.000000 11 C 4.999960 5.555507 2.911675 4.454310 2.716643 12 C 5.372908 5.488825 4.386738 5.679809 2.614293 13 C 4.257316 5.592343 2.900990 1.888707 4.210897 14 C 4.481557 5.845974 3.764024 2.883046 5.382774 15 C 4.135451 5.314925 3.687617 2.866204 4.311625 16 C 4.599865 5.850263 4.982280 4.184870 6.384032 17 C 4.261302 5.316316 4.924468 4.173676 5.505929 18 C 4.493043 5.590050 5.467964 4.701661 6.438187 19 H 5.012397 6.387721 3.808116 2.997322 5.724640 20 H 4.443936 5.490335 3.670528 2.969129 3.763742 21 H 5.194152 6.389153 5.777908 5.030109 7.322401 22 H 4.648170 5.491816 5.686990 5.012391 5.914005 23 H 5.022309 5.957128 6.511026 5.784555 7.403358 24 H 6.147268 6.371884 4.568117 5.695511 2.601100 25 H 5.281875 5.165414 5.081253 6.295829 3.214066 26 C 6.238523 6.568560 4.290886 5.763430 3.555072 27 C 6.073859 6.117026 5.010238 6.466930 3.712945 28 H 2.145388 1.082633 6.366896 7.078853 6.314363 29 H 3.859104 3.376687 5.239827 6.514607 4.018567 30 H 2.162638 3.399484 2.131975 2.862167 2.952115 31 H 6.825147 7.104589 5.009839 6.500844 4.573182 32 H 6.956462 7.383454 4.422407 5.742379 3.578274 33 H 5.730341 5.594240 5.382786 6.897206 4.286391 34 H 4.564420 5.048494 3.285315 4.843106 3.455932 35 H 5.361240 6.132544 2.366648 3.800791 2.793577 36 H 3.387407 2.148574 6.604841 7.668280 5.857742 37 H 1.082422 2.148842 4.579110 4.975533 5.200575 38 H 7.099135 7.060187 5.964264 7.371901 4.527394 39 O 5.974616 7.126066 2.668357 1.666823 3.171141 40 H 6.667820 7.857425 3.515167 2.244471 4.116321 41 O 6.166117 7.496206 2.732409 1.664250 4.622980 42 H 6.486504 7.773571 2.792689 2.226613 4.736414 11 12 13 14 15 11 C 0.000000 12 C 2.709705 0.000000 13 C 5.684967 6.630445 0.000000 14 C 6.419729 7.668260 1.397840 0.000000 15 C 6.237346 6.619634 1.398576 2.388119 0.000000 16 C 7.495349 8.546448 2.432856 1.390007 2.766948 17 C 7.338370 7.613951 2.434591 2.769867 1.389419 18 C 7.907657 8.522946 2.816065 2.406891 2.404790 19 H 6.374253 7.970269 2.145142 1.084497 3.373813 20 H 6.038601 6.055125 2.147314 3.375074 1.085492 21 H 8.193642 9.417923 3.410496 2.148589 3.850515 22 H 7.933720 7.860404 3.412050 3.853436 2.148373 23 H 8.854092 9.376497 3.899294 3.390090 3.388204 24 H 3.210106 1.092656 6.800409 7.951312 6.761566 25 H 3.634533 1.087450 7.000501 8.039841 6.793629 26 C 1.534919 2.453819 7.096663 7.913154 7.551782 27 C 2.480015 1.533725 7.561562 8.458459 7.756073 28 H 6.596965 6.525627 6.250504 6.340043 5.908702 29 H 3.933543 2.672719 6.797273 7.557100 6.601265 30 H 3.680645 4.619698 2.732190 3.312218 3.085889 31 H 2.174336 3.424912 7.841847 8.534667 8.400897 32 H 2.159737 2.766991 7.255902 8.169976 7.717522 33 H 2.803041 2.166851 7.807886 8.584493 7.993881 34 H 1.091929 3.326229 5.832584 6.368176 6.432110 35 H 1.086456 3.536303 5.247855 5.951628 5.984277 36 H 5.878240 5.089419 7.368896 7.819778 7.013090 37 H 5.746581 6.348617 3.947909 3.878154 3.874044 38 H 3.446127 2.178322 8.534506 9.481818 8.685977 39 O 5.135291 5.742094 2.836359 4.079353 3.207709 40 H 6.064956 6.675720 3.064804 4.190910 3.398406 41 O 5.333864 7.013768 2.784885 3.141866 4.042101 42 H 4.986599 6.929363 3.587755 3.875469 4.860304 16 17 18 19 20 16 C 0.000000 17 C 2.400542 0.000000 18 C 1.389000 1.388863 0.000000 19 H 2.142273 3.854290 3.385675 0.000000 20 H 3.852382 2.140448 3.383638 4.275191 0.000000 21 H 1.083592 3.383331 2.145665 2.465995 4.935942 22 H 3.383970 1.083586 2.146512 4.937854 2.463127 23 H 2.148846 2.148439 1.083231 4.280652 4.278424 24 H 8.896921 7.845486 8.850952 8.262803 6.075059 25 H 8.777684 7.645698 8.599952 8.453642 6.190915 26 C 8.992864 8.674255 9.339028 7.879327 7.213785 27 C 9.396651 8.765646 9.537389 8.596658 7.312033 28 H 6.120877 5.670097 5.780308 6.902929 6.175671 29 H 8.074441 7.182155 7.900850 7.979089 6.275684 30 H 4.059808 3.876308 4.303811 3.695898 3.323570 31 H 9.618471 9.498646 10.062015 8.394061 8.146020 32 H 9.328070 8.931787 9.673087 8.127372 7.290621 33 H 9.424769 8.886516 9.564320 8.721425 7.647042 34 H 7.347367 7.402523 7.818710 6.272465 6.384969 35 H 7.144193 7.171119 7.686473 5.787986 5.845838 36 H 7.934913 7.136241 7.603982 8.338095 6.930969 37 H 3.761249 3.756991 3.698156 4.433757 4.423783 38 H 10.434645 9.712552 10.541184 9.624302 8.166490 39 O 5.220315 4.568615 5.422948 4.384324 2.804649 40 H 5.262671 4.653776 5.457827 4.491487 3.070883 41 O 4.507492 5.179148 5.370935 2.729025 4.363363 42 H 5.249416 6.017288 6.181415 3.309709 5.134765 21 22 23 24 25 21 H 0.000000 22 H 4.280253 0.000000 23 H 2.474393 2.475317 0.000000 24 H 9.820784 8.063533 9.743129 0.000000 25 H 9.662997 7.757750 9.370530 1.754559 0.000000 26 C 9.716094 9.182502 10.278145 2.804057 3.435288 27 C 10.175084 9.113046 10.402309 2.166490 2.222613 28 H 6.537039 5.764245 5.957032 7.415799 6.136467 29 H 8.826829 7.320976 8.539089 3.676346 2.123149 30 H 4.837760 4.559163 5.197344 5.153579 4.924514 31 H 10.261732 10.058119 10.990125 3.829204 4.313327 32 H 10.096658 9.433703 10.656089 2.676117 3.818553 33 H 10.139911 9.229879 10.366662 3.061453 2.493541 34 H 7.945070 8.033220 8.706698 4.048381 4.067509 35 H 7.821469 7.863023 8.686355 3.801438 4.509038 36 H 8.522819 7.150863 7.964387 6.055472 4.467577 37 H 4.246934 4.237938 4.145066 7.066556 6.308794 38 H 11.233552 10.009896 11.405864 2.446318 2.666187 39 O 6.166918 5.162227 6.468969 5.461288 6.317712 40 H 6.175982 5.232119 6.469172 6.349019 7.227873 41 O 5.099135 6.131392 6.417131 7.004125 7.741687 42 H 5.763671 6.973754 7.223391 6.929394 7.749339 26 27 28 29 30 26 C 0.000000 27 C 1.531771 0.000000 28 H 7.602425 7.121282 0.000000 29 H 4.210543 3.187639 4.266120 0.000000 30 H 5.112212 5.365039 4.296255 4.291338 0.000000 31 H 1.089299 2.185408 8.089818 4.831122 5.796279 32 H 1.092182 2.155469 8.443208 4.995891 5.602601 33 H 2.161576 1.093426 6.531451 2.681844 5.369104 34 H 2.189942 2.924310 6.027687 3.790302 3.556750 35 H 2.239496 3.435149 7.161555 4.896153 3.690674 36 H 6.429668 5.547257 2.473848 2.445184 4.950741 37 H 7.086240 7.052617 2.478119 4.941524 2.483763 38 H 2.187726 1.089582 8.038732 3.923224 6.418971 39 O 6.166430 6.735078 8.019003 6.986830 4.012648 40 H 7.089518 7.681857 8.697060 7.897614 4.763360 41 O 6.618227 7.581749 8.296441 7.934432 4.133410 42 H 6.205186 7.314316 8.610802 7.980736 4.422359 31 32 33 34 35 31 H 0.000000 32 H 1.759237 0.000000 33 H 2.467563 3.054055 0.000000 34 H 2.433747 3.058288 2.829845 0.000000 35 H 2.747475 2.453477 3.866955 1.763697 0.000000 36 H 6.901932 7.305684 4.840678 5.415809 6.733160 37 H 7.645856 7.766176 6.736756 5.291885 5.952424 38 H 2.607854 2.460556 1.761482 3.936617 4.305647 39 O 7.040439 5.901934 7.357110 5.785861 4.539030 40 H 7.945472 6.779127 8.316030 6.699600 5.415331 41 O 7.180409 6.526583 8.016246 5.646207 4.451154 42 H 6.659396 6.090614 7.757436 5.292427 4.008797 36 37 38 39 40 36 H 0.000000 37 H 4.285811 0.000000 38 H 6.274720 8.097270 0.000000 39 O 8.360664 6.111163 7.487568 0.000000 40 H 9.181690 6.690484 8.412761 0.959959 0.000000 41 O 9.050518 6.030556 8.465163 2.685511 2.807753 42 H 9.222888 6.430788 8.170544 3.243091 3.481631 41 42 41 O 0.000000 42 H 0.959568 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3593470 0.1892575 0.1387392 Leave Link 202 at Wed Feb 28 15:46:52 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1980.5866823166 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030436654 Hartrees. Nuclear repulsion after empirical dispersion term = 1980.5836386512 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3637 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 403.107 Ang**2 GePol: Cavity volume = 506.616 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154291461 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1980.5682095051 Hartrees. Leave Link 301 at Wed Feb 28 15:46:53 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43788 LenP2D= 94228. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 15:46:56 2018, MaxMem= 3087007744 cpu: 33.2 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 15:46:56 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000043 0.000027 -0.000022 Rot= 1.000000 -0.000003 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46563536729 Leave Link 401 at Wed Feb 28 15:47:04 2018, MaxMem= 3087007744 cpu: 95.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 1485 527. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 1812 1769. E= -1478.98400973886 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98400973886 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.45D-03 OVMax= 9.63D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 E= -1478.98403344833 Delta-E= -0.000023709472 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98403344833 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 1.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.108D+01 Coeff: -0.812D-01 0.108D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=2.30D-04 DE=-2.37D-05 OVMax= 3.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.12D+00 E= -1478.98403435977 Delta-E= -0.000000911443 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98403435977 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-01 0.523D+00 0.541D+00 Coeff: -0.645D-01 0.523D+00 0.541D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.57D-04 DE=-9.11D-07 OVMax= 1.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.13D+00 7.96D-01 E= -1478.98403476786 Delta-E= -0.000000408085 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98403476786 IErMin= 4 ErrMin= 5.51D-06 ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.154D-01 0.200D+00 0.795D+00 Coeff: -0.102D-01 0.154D-01 0.200D+00 0.795D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=2.51D-05 DE=-4.08D-07 OVMax= 5.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 1.13D+00 8.78D-01 9.32D-01 E= -1478.98403480083 Delta-E= -0.000000032972 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98403480083 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.445D-01 0.404D-01 0.369D+00 0.633D+00 Coeff: 0.134D-02-0.445D-01 0.404D-01 0.369D+00 0.633D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.38D-05 DE=-3.30D-08 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.13D+00 9.04D-01 1.04D+00 8.89D-01 E= -1478.98403480609 Delta-E= -0.000000005261 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98403480609 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.201D-01-0.905D-03 0.767D-01 0.249D+00 0.694D+00 Coeff: 0.147D-02-0.201D-01-0.905D-03 0.767D-01 0.249D+00 0.694D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=2.83D-06 DE=-5.26D-09 OVMax= 6.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.44D-08 CP: 1.00D+00 1.13D+00 9.09D-01 1.05D+00 9.79D-01 CP: 1.00D+00 E= -1478.98403480645 Delta-E= -0.000000000356 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98403480645 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.258D-02-0.531D-02-0.167D-01 0.214D-01 0.284D+00 Coeff-Com: 0.719D+00 Coeff: 0.438D-03-0.258D-02-0.531D-02-0.167D-01 0.214D-01 0.284D+00 Coeff: 0.719D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.59D-06 DE=-3.56D-10 OVMax= 3.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.13D+00 9.10D-01 1.06D+00 1.00D+00 CP: 1.14D+00 1.02D+00 E= -1478.98403480656 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 9.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98403480656 IErMin= 8 ErrMin= 9.08D-08 ErrMax= 9.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.213D-02-0.209D-02-0.203D-01-0.310D-01 0.147D-01 Coeff-Com: 0.337D+00 0.699D+00 Coeff: -0.346D-04 0.213D-02-0.209D-02-0.203D-01-0.310D-01 0.147D-01 Coeff: 0.337D+00 0.699D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=5.47D-07 DE=-1.15D-10 OVMax= 1.28D-06 Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1478.98403481 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473691248674D+03 PE=-7.441405311812D+03 EE= 2.508161818826D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.68 (included in total energy above) Leave Link 502 at Wed Feb 28 16:02:03 2018, MaxMem= 3087007744 cpu: 10716.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 16:02:03 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49592231D+02 Leave Link 801 at Wed Feb 28 16:02:03 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 16:02:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 16:02:04 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 16:02:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 16:02:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43788 LenP2D= 94228. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 16:02:26 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 16:02:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 16:06:48 2018, MaxMem= 3087007744 cpu: 3140.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.18720306D+00-1.04998004D+00 3.01726526D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001266057 0.001263671 -0.000642820 2 6 -0.000383901 0.000157112 -0.000179388 3 6 -0.000276502 0.000146579 -0.000319815 4 6 -0.000260486 0.000029975 0.000054156 5 6 -0.000064790 0.000022995 -0.000310094 6 6 -0.000060942 -0.000064949 0.000058389 7 6 0.000041276 -0.000069893 -0.000106636 8 8 0.000675726 -0.000263330 0.000703693 9 14 0.001146207 -0.000571659 0.000532345 10 1 0.000116810 -0.000012650 0.000035220 11 6 -0.000685099 0.000657534 -0.000698426 12 6 -0.000222471 -0.000091815 0.000155723 13 6 0.000205626 -0.000098977 0.000061005 14 6 0.000132087 -0.000057940 0.000006110 15 6 0.000132622 -0.000051771 0.000032775 16 6 -0.000009370 0.000033795 -0.000063091 17 6 -0.000014570 0.000041856 -0.000040081 18 6 -0.000083025 0.000082580 -0.000087026 19 1 0.000016427 -0.000008306 0.000001605 20 1 0.000016739 -0.000008117 0.000006131 21 1 -0.000004908 0.000005344 -0.000007941 22 1 -0.000005697 0.000006495 -0.000004462 23 1 -0.000015805 0.000012436 -0.000011603 24 1 0.000010627 -0.000028178 -0.000000942 25 1 -0.000024169 -0.000000336 0.000012162 26 6 -0.000301806 0.000078021 0.000037281 27 6 -0.000411233 -0.000306032 0.000572866 28 1 0.000017392 -0.000012748 -0.000009548 29 1 -0.000028089 0.000017391 -0.000033508 30 1 -0.000027356 -0.000000737 0.000018227 31 1 -0.000050984 0.000004556 0.000020280 32 1 0.000036695 0.000002159 -0.000003975 33 1 -0.000092245 -0.000019253 0.000051676 34 1 -0.000141000 0.000062664 -0.000081176 35 1 -0.000027243 0.000104873 -0.000103937 36 1 0.000002102 0.000000470 -0.000039396 37 1 0.000000854 -0.000012001 0.000014299 38 1 -0.000020108 -0.000055055 0.000092534 39 8 0.000949685 -0.000478232 0.000153630 40 1 0.000074727 -0.000023692 0.000003436 41 8 0.000842952 -0.000474328 0.000111546 42 1 0.000059301 -0.000020508 0.000008776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266057 RMS 0.000304345 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 16:06:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 300 Point Number: 33 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.974848 -0.366540 -1.064293 2 6 1.861138 -0.455408 0.729854 3 6 3.024283 -0.547920 1.497044 4 6 0.611857 -0.467408 1.349990 5 6 2.936102 -0.635605 2.877757 6 6 0.537267 -0.545002 2.733047 7 6 1.693028 -0.625832 3.496379 8 8 -0.656514 -0.482088 -1.364197 9 14 -1.949978 0.405788 -1.434739 10 1 1.201057 0.661392 -1.579038 11 6 1.788399 -1.972397 -1.892622 12 6 3.706767 -0.084225 -1.580896 13 6 -2.576623 0.968700 0.255722 14 6 -3.514378 0.227454 0.980381 15 6 -2.038969 2.102264 0.873761 16 6 -3.894721 0.594345 2.266012 17 6 -2.410589 2.478077 2.158732 18 6 -3.340389 1.721089 2.859718 19 1 -3.960178 -0.648775 0.522538 20 1 -1.315214 2.704702 0.333817 21 1 -4.627186 0.004983 2.804825 22 1 -1.978395 3.361730 2.613181 23 1 -3.636100 2.011431 3.860540 24 1 3.652403 0.581987 -2.445248 25 1 4.316753 0.412655 -0.830180 26 6 3.050871 -2.139846 -2.749420 27 6 4.213082 -1.465733 -2.013785 28 1 1.627594 -0.684618 4.575432 29 1 4.001974 -0.554459 1.033518 30 1 -0.276936 -0.427190 0.732997 31 1 3.249407 -3.193329 -2.942630 32 1 2.902328 -1.651203 -3.714835 33 1 4.485796 -2.056409 -1.134973 34 1 1.734858 -2.718950 -1.097574 35 1 0.841076 -1.976712 -2.424550 36 1 3.839907 -0.706498 3.468583 37 1 -0.434798 -0.539835 3.209177 38 1 5.099729 -1.380482 -2.641303 39 8 -1.668540 1.803329 -2.298433 40 1 -2.453811 2.320374 -2.492171 41 8 -3.283145 -0.333623 -2.102321 42 1 -3.066135 -1.104159 -2.631426 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 3.67637 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. Point Number 34 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 16:06:49 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.972161 -0.363958 -1.065644 2 6 0 1.858901 -0.454485 0.728792 3 6 0 3.022651 -0.547074 1.495160 4 6 0 0.610320 -0.467245 1.350316 5 6 0 2.935735 -0.635482 2.875926 6 6 0 0.536915 -0.545396 2.733395 7 6 0 1.693283 -0.626247 3.495752 8 8 0 -0.653573 -0.483286 -1.361119 9 14 0 -1.947131 0.404388 -1.433414 10 1 0 1.203906 0.667652 -1.579842 11 6 0 1.784378 -1.968502 -1.896677 12 6 0 3.705436 -0.084728 -1.580013 13 6 0 -2.575413 0.968132 0.256071 14 6 0 -3.513607 0.227125 0.980405 15 6 0 -2.038189 2.101973 0.873955 16 6 0 -3.894779 0.594547 2.265639 17 6 0 -2.410672 2.478325 2.158508 18 6 0 -3.340875 1.721573 2.859209 19 1 0 -3.959022 -0.649347 0.522654 20 1 0 -1.314022 2.704143 0.334264 21 1 0 -4.627531 0.005367 2.804255 22 1 0 -1.978794 3.362174 2.612870 23 1 0 -3.637218 2.012308 3.859730 24 1 0 3.653067 0.580131 -2.445563 25 1 0 4.315142 0.412687 -0.829445 26 6 0 3.049186 -2.139385 -2.749181 27 6 0 4.210604 -1.467396 -2.010436 28 1 0 1.628835 -0.685521 4.574840 29 1 0 4.000022 -0.553228 1.031048 30 1 0 -0.279005 -0.427274 0.734286 31 1 0 3.245940 -3.193417 -2.941143 32 1 0 2.904858 -1.650971 -3.715379 33 1 0 4.479560 -2.058172 -1.130527 34 1 0 1.725157 -2.715376 -1.102315 35 1 0 0.838954 -1.969646 -2.431907 36 1 0 3.840139 -0.706494 3.465826 37 1 0 -0.434797 -0.540698 3.210260 38 1 0 5.099253 -1.384262 -2.635391 39 8 0 -1.664358 1.801226 -2.297749 40 1 0 -2.449010 2.318998 -2.491972 41 8 0 -3.279438 -0.335669 -2.101818 42 1 0 -3.061910 -1.105945 -2.631066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.800284 0.000000 3 C 2.773946 1.396498 0.000000 4 C 2.775273 1.394779 2.417993 0.000000 5 C 4.066715 2.408841 1.386320 2.786278 0.000000 6 C 4.065163 2.402987 2.777068 1.387229 2.404739 7 C 4.577434 2.777229 2.403301 2.408524 1.388509 8 O 2.645000 3.268192 4.655859 2.991582 5.555074 9 Si 4.010793 4.460793 5.846414 3.879362 6.595007 10 H 1.385221 2.649151 3.773464 3.197837 4.954923 11 C 1.816711 3.031647 3.880507 3.764990 5.087268 12 C 1.829423 2.979428 3.183811 4.279356 4.555344 13 C 4.919535 4.680859 5.930389 3.661499 6.309356 14 C 5.884670 5.421415 6.602046 4.198304 6.777249 15 C 5.091735 4.663031 5.745906 3.720537 6.020088 16 C 6.814482 6.047082 7.053210 4.718171 6.967162 17 C 6.138645 5.373520 6.254124 4.296039 6.228527 18 C 6.926923 6.025909 6.892159 4.762313 6.704612 19 H 6.146793 5.824833 7.049821 4.647265 7.285311 20 H 4.708714 4.494444 5.542998 3.846187 5.972736 21 H 7.659534 6.825893 7.781016 5.456408 7.590706 22 H 6.559389 5.731016 6.445615 4.791869 6.340588 23 H 7.833970 6.789342 7.516347 5.521496 7.154186 24 H 2.370849 3.790249 4.146965 4.976344 5.505499 25 H 2.479622 3.035328 2.827626 4.387635 4.090379 26 C 2.673279 4.043755 4.533276 5.054700 5.823780 27 C 2.668489 3.749649 3.814110 5.025634 5.117998 28 H 5.660065 3.859844 3.383240 3.388595 2.144015 29 H 2.923039 2.164603 1.081985 3.405789 2.131442 30 H 2.882968 2.138086 3.390311 1.082584 3.868400 31 H 3.625720 4.784772 5.170472 5.726703 6.362197 32 H 3.089890 4.719773 5.327493 5.685717 6.669143 33 H 3.026816 3.591202 3.361582 4.863810 4.523174 34 H 2.364640 2.912468 3.623797 3.508896 4.649501 35 H 2.393547 3.650482 4.713184 4.076112 5.860851 36 H 4.913338 3.388240 2.139445 3.868379 1.082115 37 H 4.909994 3.380262 3.859476 2.134727 3.388400 38 H 3.644698 4.762572 4.698363 6.072668 5.967922 39 O 4.407990 5.163481 6.470605 4.860915 7.339299 40 H 5.364646 6.051746 7.351916 5.646754 8.157130 41 O 5.352920 5.867623 7.259426 5.202380 7.968450 42 H 5.323811 5.993949 7.372921 5.453862 8.155982 6 7 8 9 10 6 C 0.000000 7 C 1.387413 0.000000 8 O 4.264524 5.396051 0.000000 9 Si 4.943164 6.213815 1.570504 0.000000 10 H 4.529942 5.260734 2.196071 3.165404 0.000000 11 C 5.001896 5.557719 2.904531 4.446278 2.717838 12 C 5.371893 5.486838 4.382662 5.675583 2.612227 13 C 4.256112 5.591006 2.900929 1.888625 4.212377 14 C 4.480679 5.845248 3.763935 2.883017 5.385523 15 C 4.134880 5.314215 3.687313 2.866014 4.311563 16 C 4.599802 5.850637 4.982019 4.184792 6.386678 17 C 4.261649 5.316863 4.924054 4.173486 5.506266 18 C 4.493577 5.591082 5.467555 4.701500 6.439795 19 H 5.011150 6.386580 3.808171 2.997376 5.728071 20 H 4.443119 5.489116 3.670180 2.968902 3.761789 21 H 5.194215 6.389820 5.777670 5.030070 7.325612 22 H 4.648917 5.492826 5.686507 5.012177 5.913448 23 H 5.023332 5.958917 6.510560 5.784390 7.404966 24 H 6.148074 6.371446 4.566621 5.693641 2.599139 25 H 5.280791 5.163416 5.076768 6.291336 3.210591 26 C 6.237863 6.567134 4.287167 5.758924 3.556947 27 C 6.070421 6.112491 5.005028 6.461751 3.712691 28 H 2.145424 1.082634 6.362853 7.076337 6.315992 29 H 3.858906 3.376558 5.232905 6.508396 4.015664 30 H 2.162432 3.399295 2.129357 2.858886 2.958560 31 H 6.822845 7.101741 5.004747 6.495031 4.575030 32 H 6.958170 7.383657 4.423626 5.742270 3.581867 33 H 5.723883 5.587147 5.374244 6.888998 4.285080 34 H 4.564362 5.050515 3.272241 4.829933 3.456098 35 H 5.366569 6.137731 2.362941 3.794114 2.795451 36 H 3.387285 2.148564 6.598687 7.663492 5.856345 37 H 1.082427 2.148849 4.576971 4.974338 5.204857 38 H 7.095244 7.054511 5.960749 7.368551 4.527501 39 O 5.971988 7.122572 2.667950 1.666791 3.166594 40 H 6.665205 7.854038 3.514999 2.244584 4.111292 41 O 6.163426 7.493009 2.732324 1.664179 4.623796 42 H 6.484072 7.770449 2.792948 2.226704 4.737922 11 12 13 14 15 11 C 0.000000 12 C 2.709122 0.000000 13 C 5.680310 6.627880 0.000000 14 C 6.416153 7.666001 1.397841 0.000000 15 C 6.233553 6.617617 1.398565 2.388147 0.000000 16 C 7.493125 8.544807 2.432829 1.390007 2.766955 17 C 7.336024 7.612658 2.434561 2.769891 1.389410 18 C 7.905905 8.521732 2.816013 2.406889 2.404772 19 H 6.370241 7.967680 2.145152 1.084497 3.373836 20 H 6.034136 6.052869 2.147313 3.375099 1.085493 21 H 8.191917 9.416383 3.410476 2.148589 3.850520 22 H 7.931809 7.859509 3.412022 3.853457 2.148363 23 H 8.853066 9.375656 3.899242 3.390084 3.388183 24 H 3.207616 1.092683 6.800246 7.951295 6.762071 25 H 3.635080 1.087435 6.997615 8.037369 6.791176 26 C 1.534829 2.453413 7.093963 7.910779 7.549676 27 C 2.480044 1.533698 7.557703 8.454582 7.752904 28 H 6.599300 6.523453 6.249963 6.340157 5.908784 29 H 3.934926 2.669065 6.793487 7.554212 6.598087 30 H 3.681698 4.620507 2.729348 3.309299 3.084043 31 H 2.174279 3.424581 7.837654 8.530540 8.397508 32 H 2.159624 2.766555 7.257099 8.171556 7.718827 33 H 2.803396 2.166976 7.800886 8.577256 7.987853 34 H 1.091942 3.327162 5.823087 6.359298 6.424583 35 H 1.086416 3.534878 5.245348 5.951005 5.982036 36 H 5.880073 5.085787 7.366560 7.818347 7.011420 37 H 5.748406 6.347925 3.947915 3.878256 3.874647 38 H 3.446074 2.178379 8.531987 9.479024 8.684032 39 O 5.124987 5.736433 2.836559 4.079682 3.207788 40 H 6.054636 6.669841 3.064728 4.191265 3.397844 41 O 5.324516 7.008832 2.784814 3.141921 4.042032 42 H 4.976932 6.924202 3.588041 3.876058 4.860444 16 17 18 19 20 16 C 0.000000 17 C 2.400555 0.000000 18 C 1.388999 1.388861 0.000000 19 H 2.142288 3.854314 3.385684 0.000000 20 H 3.852390 2.140445 3.383627 4.275209 0.000000 21 H 1.083590 3.383337 2.145662 2.466021 4.935949 22 H 3.383981 1.083584 2.146514 4.937875 2.463123 23 H 2.148839 2.148427 1.083230 4.280659 4.278409 24 H 8.897506 7.846626 8.852047 8.262313 6.075429 25 H 8.775843 7.644037 8.598486 8.450910 6.188092 26 C 8.991187 8.672872 9.337768 7.876553 7.211448 27 C 9.393277 8.762996 9.534558 8.592353 7.308957 28 H 6.122196 5.671525 5.782345 6.902584 6.175169 29 H 8.072761 7.180423 7.899725 7.975843 6.271765 30 H 4.057460 3.874909 4.302080 3.692781 3.322206 31 H 9.615046 9.495912 10.059192 8.389377 8.142650 32 H 9.330059 8.933560 9.675146 8.128777 7.291473 33 H 9.418090 8.881039 9.558435 8.713636 7.641390 34 H 7.340462 7.396795 7.813122 6.262498 6.377425 35 H 7.144946 7.170525 7.687131 5.787330 5.842201 36 H 7.934867 7.136161 7.604634 8.336213 6.928529 37 H 3.761989 3.758292 3.699512 4.433417 4.424181 38 H 10.432084 9.710819 10.539099 9.621106 8.164802 39 O 5.220667 4.568772 5.423216 4.384685 2.804547 40 H 5.262969 4.653367 5.457791 4.492124 3.069877 41 O 4.507619 5.179160 5.371015 2.729116 4.363234 42 H 5.250054 6.017567 6.181892 3.310474 5.134692 21 22 23 24 25 21 H 0.000000 22 H 4.280256 0.000000 23 H 2.474381 2.475311 0.000000 24 H 9.821367 8.065072 9.744542 0.000000 25 H 9.661320 7.756459 9.369481 1.754485 0.000000 26 C 9.714556 9.181467 10.277268 2.802253 3.435273 27 C 10.171672 9.110893 10.399783 2.166229 2.222696 28 H 6.538686 5.766121 5.959947 7.415217 6.134216 29 H 8.825586 7.319753 8.538785 3.673105 2.119841 30 H 4.835456 4.558320 5.195917 5.156306 4.925137 31 H 10.258332 10.055878 10.987689 3.827664 4.313519 32 H 10.098811 9.435488 10.658360 2.673960 3.817878 33 H 10.133105 9.225157 10.361156 3.061544 2.494559 34 H 7.938538 8.028604 8.702181 4.047409 4.070290 35 H 7.823077 7.862429 8.687737 3.797471 4.508578 36 H 8.523255 7.151334 7.966047 6.052679 4.464029 37 H 4.247593 4.239482 4.146703 7.067901 6.307938 38 H 11.230812 10.008579 11.403911 2.446697 2.665575 39 O 6.167329 5.162326 6.469256 5.457833 6.311765 40 H 6.176477 5.231514 6.469159 6.345168 7.221619 41 O 5.099334 6.131395 6.417246 7.001177 7.736706 42 H 5.764451 6.973958 7.223912 6.925907 7.744223 26 27 28 29 30 26 C 0.000000 27 C 1.531733 0.000000 28 H 7.600816 7.116370 0.000000 29 H 4.208338 3.182872 4.265969 0.000000 30 H 5.112995 5.363948 4.296091 4.291153 0.000000 31 H 1.089286 2.185393 8.086691 4.828823 5.795305 32 H 1.092207 2.155342 8.443225 4.993294 5.606598 33 H 2.161621 1.093432 6.523957 2.677166 5.364820 34 H 2.190202 2.925677 6.029899 3.794882 3.553193 35 H 2.239330 3.434810 7.167105 4.898025 3.695068 36 H 6.426904 5.541269 2.473908 2.444831 4.950416 37 H 7.085822 7.049411 2.478231 4.941330 2.483462 38 H 2.187678 1.089576 8.032401 3.916848 6.418427 39 O 6.160333 6.729162 8.016328 6.979222 4.009820 40 H 7.083325 7.675879 8.694584 7.889953 4.760218 41 O 6.612409 7.575611 8.294052 7.927970 4.129707 42 H 6.198987 7.307893 8.608422 7.974174 4.419361 31 32 33 34 35 31 H 0.000000 32 H 1.759238 0.000000 33 H 2.467576 3.054007 0.000000 34 H 2.433637 3.058227 2.831864 0.000000 35 H 2.747820 2.452919 3.867226 1.763316 0.000000 36 H 6.898341 7.303184 4.833462 5.420025 6.736908 37 H 7.643592 7.768557 6.730235 5.290835 5.958052 38 H 2.607930 2.460259 1.761474 3.937856 4.305140 39 O 7.033594 5.899583 7.348816 5.772137 4.528140 40 H 7.938572 6.776524 8.307721 6.685786 5.404330 41 O 7.172987 6.525268 8.007027 5.630984 4.442971 42 H 6.651516 6.088934 7.748040 5.276680 4.000298 36 37 38 39 40 36 H 0.000000 37 H 4.285777 0.000000 38 H 6.266545 8.093760 0.000000 39 O 8.355055 6.110204 7.483834 0.000000 40 H 9.176185 6.689571 8.408982 0.959942 0.000000 41 O 9.045692 6.029277 8.460893 2.685740 2.808753 42 H 9.217914 6.429799 8.165909 3.242822 3.482130 41 42 41 O 0.000000 42 H 0.959555 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3596005 0.1894365 0.1388694 Leave Link 202 at Wed Feb 28 16:06:49 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1981.1522651111 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030449258 Hartrees. Nuclear repulsion after empirical dispersion term = 1981.1492201853 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3635 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 244 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 402.932 Ang**2 GePol: Cavity volume = 506.461 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154250031 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1981.1337951822 Hartrees. Leave Link 301 at Wed Feb 28 16:06:50 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43793 LenP2D= 94238. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 16:06:52 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 16:06:53 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000043 0.000023 -0.000022 Rot= 1.000000 -0.000002 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46559276005 Leave Link 401 at Wed Feb 28 16:07:01 2018, MaxMem= 3087007744 cpu: 95.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 5.99D-15 for 1383 8. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2316. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-13 for 1817 1769. E= -1478.98410401955 DIIS: error= 1.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98410401955 IErMin= 1 ErrMin= 1.35D-04 ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.44D-03 OVMax= 9.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 E= -1478.98412745045 Delta-E= -0.000023430896 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98412745045 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 1.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-01 0.108D+01 Coeff: -0.780D-01 0.108D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.37D-04 DE=-2.34D-05 OVMax= 3.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.12D+00 E= -1478.98412831316 Delta-E= -0.000000862713 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98412831316 IErMin= 2 ErrMin= 1.74D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-01 0.536D+00 0.530D+00 Coeff: -0.654D-01 0.536D+00 0.530D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.76D-04 DE=-8.63D-07 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.13D+00 7.68D-01 E= -1478.98412875712 Delta-E= -0.000000443958 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98412875712 IErMin= 4 ErrMin= 4.44D-06 ErrMax= 4.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.200D-01 0.189D+00 0.801D+00 Coeff: -0.107D-01 0.200D-01 0.189D+00 0.801D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.45D-07 MaxDP=2.67D-05 DE=-4.44D-07 OVMax= 5.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.74D-07 CP: 1.00D+00 1.13D+00 8.52D-01 9.18D-01 E= -1478.98412878807 Delta-E= -0.000000030950 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98412878807 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.449D-01 0.367D-01 0.381D+00 0.626D+00 Coeff: 0.130D-02-0.449D-01 0.367D-01 0.381D+00 0.626D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.46D-05 DE=-3.10D-08 OVMax= 2.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.13D+00 8.72D-01 1.03D+00 9.03D-01 E= -1478.98412879362 Delta-E= -0.000000005547 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98412879362 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.204D-01-0.203D-02 0.782D-01 0.243D+00 0.699D+00 Coeff: 0.150D-02-0.204D-01-0.203D-02 0.782D-01 0.243D+00 0.699D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=2.88D-06 DE=-5.55D-09 OVMax= 6.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.13D+00 8.77D-01 1.04D+00 9.89D-01 CP: 9.98D-01 E= -1478.98412879412 Delta-E= -0.000000000501 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98412879412 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.279D-02-0.515D-02-0.160D-01 0.225D-01 0.285D+00 Coeff-Com: 0.716D+00 Coeff: 0.455D-03-0.279D-02-0.515D-02-0.160D-01 0.225D-01 0.285D+00 Coeff: 0.716D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=2.50D-06 DE=-5.01D-10 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.13D+00 8.78D-01 1.05D+00 1.01D+00 CP: 1.13D+00 1.03D+00 E= -1478.98412879406 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.98412879412 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 5.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-04 0.237D-02-0.186D-02-0.215D-01-0.325D-01 0.630D-02 Coeff-Com: 0.337D+00 0.710D+00 Coeff: -0.505D-04 0.237D-02-0.186D-02-0.215D-01-0.325D-01 0.630D-02 Coeff: 0.337D+00 0.710D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=5.40D-07 DE= 5.87D-11 OVMax= 1.35D-06 Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1478.98412879 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473691715336D+03 PE=-7.442536378704D+03 EE= 2.508726739391D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.68 (included in total energy above) Leave Link 502 at Wed Feb 28 16:22:07 2018, MaxMem= 3087007744 cpu: 10807.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 16:22:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49783384D+02 Leave Link 801 at Wed Feb 28 16:22:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 16:22:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 16:22:08 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 16:22:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 16:22:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43793 LenP2D= 94238. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 364 Leave Link 701 at Wed Feb 28 16:22:31 2018, MaxMem= 3087007744 cpu: 267.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 16:22:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 16:26:52 2018, MaxMem= 3087007744 cpu: 3134.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.16919831D+00-1.04306324D+00 2.96992456D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001215069 0.001028899 -0.000579960 2 6 -0.000379277 0.000156301 -0.000180486 3 6 -0.000282083 0.000145598 -0.000323162 4 6 -0.000260352 0.000026670 0.000058728 5 6 -0.000060433 0.000023370 -0.000316375 6 6 -0.000058273 -0.000068181 0.000060021 7 6 0.000049264 -0.000069622 -0.000108272 8 8 0.000705383 -0.000257174 0.000696984 9 14 0.001115066 -0.000532424 0.000524443 10 1 -0.000002986 0.000153973 -0.000035172 11 6 -0.000694855 0.000647055 -0.000688494 12 6 -0.000222380 -0.000091106 0.000148557 13 6 0.000209692 -0.000097658 0.000058146 14 6 0.000132105 -0.000056043 0.000002614 15 6 0.000134018 -0.000047512 0.000033674 16 6 -0.000009920 0.000034311 -0.000065705 17 6 -0.000014957 0.000042515 -0.000037994 18 6 -0.000083843 0.000082302 -0.000087699 19 1 0.000016140 -0.000007826 0.000001701 20 1 0.000016658 -0.000007667 0.000007013 21 1 -0.000004645 0.000005361 -0.000008567 22 1 -0.000005571 0.000005962 -0.000004367 23 1 -0.000015485 0.000011883 -0.000012029 24 1 0.000008600 -0.000028095 -0.000002050 25 1 -0.000019649 0.000003534 0.000009674 26 6 -0.000287295 0.000084208 0.000039875 27 6 -0.000416483 -0.000266764 0.000576481 28 1 0.000018137 -0.000012371 -0.000009685 29 1 -0.000028364 0.000017335 -0.000034932 30 1 -0.000026965 -0.000001951 0.000022831 31 1 -0.000049645 -0.000005973 0.000021156 32 1 0.000037424 -0.000004907 0.000007613 33 1 -0.000091389 -0.000020558 0.000057949 34 1 -0.000140230 0.000070026 -0.000090797 35 1 -0.000001279 0.000099254 -0.000090311 36 1 0.000002555 0.000000231 -0.000039639 37 1 0.000001218 -0.000012381 0.000015608 38 1 -0.000010194 -0.000055441 0.000088599 39 8 0.000960195 -0.000485511 0.000162358 40 1 0.000059953 -0.000014387 0.000000336 41 8 0.000856062 -0.000462629 0.000120785 42 1 0.000059151 -0.000032605 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215069 RMS 0.000293512 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 16:26:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 300 Point Number: 34 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.972161 -0.363958 -1.065644 2 6 1.858901 -0.454485 0.728792 3 6 3.022651 -0.547074 1.495160 4 6 0.610320 -0.467245 1.350316 5 6 2.935735 -0.635482 2.875926 6 6 0.536915 -0.545396 2.733395 7 6 1.693283 -0.626247 3.495752 8 8 -0.653573 -0.483286 -1.361119 9 14 -1.947131 0.404388 -1.433414 10 1 1.203906 0.667652 -1.579842 11 6 1.784378 -1.968502 -1.896677 12 6 3.705436 -0.084728 -1.580013 13 6 -2.575413 0.968132 0.256071 14 6 -3.513607 0.227125 0.980405 15 6 -2.038189 2.101973 0.873955 16 6 -3.894779 0.594547 2.265639 17 6 -2.410672 2.478325 2.158508 18 6 -3.340875 1.721573 2.859209 19 1 -3.959022 -0.649347 0.522654 20 1 -1.314022 2.704143 0.334264 21 1 -4.627531 0.005367 2.804255 22 1 -1.978794 3.362174 2.612870 23 1 -3.637218 2.012308 3.859730 24 1 3.653067 0.580131 -2.445563 25 1 4.315142 0.412687 -0.829445 26 6 3.049186 -2.139385 -2.749181 27 6 4.210604 -1.467396 -2.010436 28 1 1.628835 -0.685521 4.574840 29 1 4.000022 -0.553228 1.031048 30 1 -0.279005 -0.427274 0.734286 31 1 3.245940 -3.193417 -2.941143 32 1 2.904858 -1.650971 -3.715379 33 1 4.479560 -2.058172 -1.130527 34 1 1.725157 -2.715376 -1.102315 35 1 0.838954 -1.969646 -2.431907 36 1 3.840139 -0.706494 3.465826 37 1 -0.434797 -0.540698 3.210260 38 1 5.099253 -1.384262 -2.635391 39 8 -1.664358 1.801226 -2.297749 40 1 -2.449010 2.318998 -2.491972 41 8 -3.279438 -0.335669 -2.101818 42 1 -3.061910 -1.105945 -2.631066 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 3.78786 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. Point Number 35 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 16:26:53 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.969300 -0.361520 -1.067016 2 6 0 1.856649 -0.453611 0.727724 3 6 0 3.021014 -0.546226 1.493246 4 6 0 0.608795 -0.467106 1.350684 5 6 0 2.935401 -0.635332 2.874065 6 6 0 0.536594 -0.545796 2.733777 7 6 0 1.693591 -0.626646 3.495128 8 8 0 -0.650496 -0.484321 -1.358074 9 14 0 -1.944297 0.403050 -1.432097 10 1 0 1.206352 0.674628 -1.580648 11 6 0 1.780403 -1.964680 -1.900730 12 6 0 3.704051 -0.085235 -1.579122 13 6 0 -2.574187 0.967570 0.256416 14 6 0 -3.512829 0.226798 0.980410 15 6 0 -2.037406 2.101693 0.874154 16 6 0 -3.894836 0.594743 2.265248 17 6 0 -2.410762 2.478570 2.158289 18 6 0 -3.341367 1.722044 2.858693 19 1 0 -3.957868 -0.649908 0.522746 20 1 0 -1.312827 2.703609 0.334731 21 1 0 -4.627875 0.005735 2.803656 22 1 0 -1.979196 3.362607 2.612576 23 1 0 -3.638332 2.013152 3.858919 24 1 0 3.653585 0.578246 -2.445876 25 1 0 4.313490 0.412810 -0.828765 26 6 0 3.047590 -2.138947 -2.748882 27 6 0 4.208164 -1.468950 -2.007060 28 1 0 1.630155 -0.686397 4.574251 29 1 0 3.998049 -0.552004 1.028515 30 1 0 -0.281094 -0.427402 0.735685 31 1 0 3.242575 -3.193564 -2.939520 32 1 0 2.907416 -1.650864 -3.715850 33 1 0 4.473355 -2.059813 -1.126035 34 1 0 1.715522 -2.711811 -1.107067 35 1 0 0.837006 -1.962862 -2.439299 36 1 0 3.840414 -0.706452 3.463025 37 1 0 -0.434752 -0.541569 3.211403 38 1 0 5.098847 -1.387980 -2.629437 39 8 0 -1.660190 1.799152 -2.297051 40 1 0 -2.444251 2.317627 -2.491868 41 8 0 -3.275664 -0.337739 -2.101305 42 1 0 -3.057747 -1.107822 -2.630686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.800628 0.000000 3 C 2.774015 1.396549 0.000000 4 C 2.776220 1.394776 2.417723 0.000000 5 C 4.066995 2.409048 1.386337 2.786051 0.000000 6 C 4.066034 2.403184 2.776915 1.387210 2.404573 7 C 4.578151 2.777599 2.403341 2.408500 1.388483 8 O 2.638773 3.261482 4.649069 2.987220 5.549095 9 Si 4.004259 4.454871 5.840639 3.875477 6.590350 10 H 1.385464 2.650356 3.772573 3.202084 4.954803 11 C 1.816832 3.032805 3.882035 3.766575 5.089189 12 C 1.829739 2.978277 3.180959 4.279042 4.552395 13 C 4.915407 4.676985 5.926854 3.658837 6.306896 14 C 5.881481 5.418312 6.599369 4.195997 6.775608 15 C 5.088148 4.659901 5.743027 3.718627 6.018285 16 C 6.812233 6.045048 7.051722 4.716635 6.966770 17 C 6.136257 5.371685 6.252668 4.294992 6.228176 18 C 6.925000 6.024440 6.891255 4.761329 6.704869 19 H 6.143438 5.821439 7.046801 4.644708 7.283273 20 H 4.704495 4.490886 5.539473 3.844246 5.970275 21 H 7.657656 6.824188 7.779932 5.455036 7.590722 22 H 6.557373 5.729737 6.444686 4.791322 6.340753 23 H 7.832589 6.788528 7.516230 5.520961 7.155303 24 H 2.370914 3.790178 4.145030 4.977688 5.503666 25 H 2.480237 3.034701 2.825240 4.387370 4.087626 26 C 2.674065 4.042955 4.531348 5.054623 5.821596 27 C 2.668819 3.746943 3.809578 5.023305 5.112752 28 H 5.660783 3.860215 3.383301 3.388605 2.144040 29 H 2.922902 2.164660 1.081945 3.405590 2.131248 30 H 2.884154 2.137918 3.389976 1.082453 3.868041 31 H 3.626013 4.782971 5.167872 5.725052 6.358984 32 H 3.091729 4.720474 5.326144 5.688120 6.667763 33 H 3.026214 3.586566 3.355722 4.858567 4.516110 34 H 2.364291 2.913046 3.627078 3.507718 4.652879 35 H 2.393647 3.653428 4.716106 4.080850 5.864932 36 H 4.913381 3.388381 2.139420 3.868156 1.082118 37 H 4.910882 3.380373 3.859327 2.134669 3.388292 38 H 3.645386 4.759771 4.692809 6.070415 5.961167 39 O 4.399396 5.156778 6.463808 4.856974 7.333935 40 H 5.356068 6.045103 7.345196 5.642786 8.151923 41 O 5.346024 5.861524 7.253442 5.198268 7.963680 42 H 5.317258 5.988171 7.367058 5.450262 8.151279 6 7 8 9 10 6 C 0.000000 7 C 1.387384 0.000000 8 O 4.261010 5.391527 0.000000 9 Si 4.940611 6.210639 1.570614 0.000000 10 H 4.533462 5.262529 2.200133 3.165819 0.000000 11 C 5.003893 5.559959 2.897448 4.438372 2.719914 12 C 5.370847 5.484805 4.378379 5.671320 2.610726 13 C 4.254945 5.589696 2.900889 1.888523 4.213442 14 C 4.479847 5.844569 3.763928 2.882976 5.387973 15 C 4.134353 5.313537 3.686981 2.865807 4.310978 16 C 4.599775 5.851061 4.981826 4.184699 6.389008 17 C 4.262028 5.317445 4.923624 4.173278 5.506121 18 C 4.494139 5.592155 5.467171 4.701322 6.441008 19 H 5.009959 6.385498 3.808361 2.997432 5.731303 20 H 4.442343 5.487919 3.669764 2.968671 3.759216 21 H 5.194306 6.390538 5.777517 5.030015 7.328557 22 H 4.649677 5.493851 5.685979 5.011942 5.912366 23 H 5.024357 5.960729 6.510111 5.784205 7.406180 24 H 6.148814 6.370940 4.564808 5.691636 2.597471 25 H 5.279733 5.161433 5.072096 6.286811 3.207519 26 C 6.237209 6.565670 4.283453 5.754529 3.559653 27 C 6.066974 6.107915 4.999725 6.456604 3.713169 28 H 2.145457 1.082636 6.358827 7.073882 6.317814 29 H 3.858708 3.376429 5.225835 6.502170 4.013219 30 H 2.162176 3.399060 2.126858 2.855726 2.965192 31 H 6.820507 7.098810 4.999697 6.489345 4.577734 32 H 6.959861 7.383806 4.424779 5.742230 3.586171 33 H 5.717384 5.579981 5.365619 6.880816 4.284525 34 H 4.564381 5.052582 3.259257 4.816874 3.457094 35 H 5.372061 6.143014 2.359617 3.787828 2.798223 36 H 3.387157 2.148545 6.592465 7.658726 5.855279 37 H 1.082432 2.148856 4.574926 4.973241 5.209234 38 H 7.091367 7.048807 5.957172 7.365275 4.528336 39 O 5.969412 7.119107 2.667472 1.666723 3.161463 40 H 6.662732 7.850771 3.514820 2.244700 4.105688 41 O 6.160732 7.489795 2.732287 1.664076 4.624332 42 H 6.481715 7.767390 2.793413 2.226909 4.739436 11 12 13 14 15 11 C 0.000000 12 C 2.708535 0.000000 13 C 5.675722 6.625244 0.000000 14 C 6.412633 7.663676 1.397842 0.000000 15 C 6.229850 6.615553 1.398559 2.388178 0.000000 16 C 7.490952 8.543104 2.432801 1.390007 2.766964 17 C 7.333755 7.611325 2.434533 2.769915 1.389401 18 C 7.904212 8.520468 2.815962 2.406887 2.404755 19 H 6.366287 7.965030 2.145167 1.084496 3.373866 20 H 6.029783 6.050582 2.147321 3.375130 1.085492 21 H 8.190227 9.414776 3.410454 2.148586 3.850526 22 H 7.929974 7.858577 3.411993 3.853477 2.148348 23 H 8.852084 9.374758 3.899188 3.390077 3.388159 24 H 3.205069 1.092711 6.799934 7.951129 6.762460 25 H 3.635669 1.087428 6.994674 8.034861 6.788677 26 C 1.534762 2.452960 7.091307 7.908443 7.547622 27 C 2.480136 1.533600 7.553822 8.450697 7.749711 28 H 6.601663 6.521230 6.249463 6.340339 5.908905 29 H 3.936252 2.665348 6.789663 7.551300 6.594895 30 H 3.682890 4.621340 2.726521 3.306355 3.082227 31 H 2.174210 3.424231 7.833503 8.526443 8.394168 32 H 2.159467 2.766121 7.258310 8.173129 7.720174 33 H 2.803782 2.167044 7.793848 8.569997 7.981785 34 H 1.091931 3.328060 5.813650 6.350484 6.417127 35 H 1.086305 3.533459 5.243143 5.950638 5.980119 36 H 5.881891 5.082101 7.364223 7.816938 7.009757 37 H 5.750310 6.347209 3.947991 3.878438 3.875315 38 H 3.446108 2.178477 8.529490 9.476258 8.682112 39 O 5.114800 5.730743 2.836744 4.079991 3.207860 40 H 6.044444 6.663967 3.064735 4.191675 3.397389 41 O 5.315166 7.003774 2.784736 3.141961 4.041964 42 H 4.967367 6.919059 3.588377 3.876639 4.860657 16 17 18 19 20 16 C 0.000000 17 C 2.400567 0.000000 18 C 1.388997 1.388857 0.000000 19 H 2.142298 3.854337 3.385687 0.000000 20 H 3.852399 2.140436 3.383612 4.275239 0.000000 21 H 1.083587 3.383342 2.145658 2.466035 4.935955 22 H 3.383989 1.083580 2.146516 4.937895 2.463108 23 H 2.148829 2.148414 1.083228 4.280659 4.278387 24 H 8.897956 7.847667 8.853027 8.261676 6.075705 25 H 8.773975 7.642344 8.596993 8.448154 6.185219 26 C 8.989541 8.671528 9.336537 7.873832 7.209179 27 C 9.389891 8.760321 9.531706 8.588062 7.305859 28 H 6.123589 5.672996 5.784441 6.902320 6.174691 29 H 8.071070 7.178692 7.898599 7.972578 6.267835 30 H 4.055055 3.873495 4.300297 3.689650 3.320913 31 H 9.611635 9.493207 10.056380 8.384739 8.139353 32 H 9.332037 8.935365 9.677211 8.130174 7.292400 33 H 9.411381 8.875515 9.552507 8.705850 7.635701 34 H 7.333616 7.391131 7.807589 6.252606 6.369965 35 H 7.145938 7.170226 7.688046 5.786914 5.838919 36 H 7.934852 7.136098 7.605313 8.334364 6.926083 37 H 3.762791 3.759641 3.700913 4.433166 4.424640 38 H 10.429547 9.709107 10.537032 9.617956 8.163146 39 O 5.220998 4.568920 5.423468 4.385029 2.804457 40 H 5.263333 4.653062 5.457842 4.492794 3.069000 41 O 4.507735 5.179170 5.371090 2.729193 4.363118 42 H 5.250678 6.017897 6.182384 3.311199 5.134730 21 22 23 24 25 21 H 0.000000 22 H 4.280257 0.000000 23 H 2.474368 2.475304 0.000000 24 H 9.821809 8.066525 9.745842 0.000000 25 H 9.659617 7.755129 9.368401 1.754392 0.000000 26 C 9.713038 9.180463 10.276405 2.800389 3.435231 27 C 10.168248 9.108699 10.397223 2.165902 2.222722 28 H 6.540412 5.768016 5.962903 7.414565 6.131976 29 H 8.824328 7.318530 8.538473 3.669812 2.116568 30 H 4.833075 4.557459 5.194414 5.159008 4.925816 31 H 10.254929 10.053658 10.985242 3.826117 4.313708 32 H 10.100935 9.437311 10.660626 2.671804 3.817205 33 H 10.126270 9.220372 10.355591 3.061595 2.495555 34 H 7.932055 8.024041 8.697703 4.046353 4.073100 35 H 7.824889 7.862127 8.689355 3.793467 4.508167 36 H 8.523725 7.151808 7.967723 6.049832 4.460494 37 H 4.248303 4.241048 4.148349 7.069180 6.307108 38 H 11.228092 10.007270 11.401962 2.447146 2.664967 39 O 6.167716 5.162421 6.469529 5.454261 6.305763 40 H 6.177025 5.231023 6.469237 6.341227 7.215351 41 O 5.099519 6.131399 6.417358 6.998018 7.731620 42 H 5.765188 6.974224 7.224440 6.922352 7.739145 26 27 28 29 30 26 C 0.000000 27 C 1.531707 0.000000 28 H 7.599164 7.111412 0.000000 29 H 4.206006 3.177996 4.265820 0.000000 30 H 5.113876 5.362920 4.295875 4.290960 0.000000 31 H 1.089303 2.185437 8.083473 4.826374 5.794396 32 H 1.092200 2.155226 8.443184 4.990588 5.610670 33 H 2.161643 1.093459 6.516388 2.672357 5.360555 34 H 2.190464 2.927106 6.032161 3.799396 3.549751 35 H 2.239091 3.434455 7.172749 4.899841 3.699771 36 H 6.424048 5.535203 2.473959 2.444491 4.950058 37 H 7.085430 7.046209 2.478340 4.941137 2.483109 38 H 2.187663 1.089599 8.026030 3.910400 6.417984 39 O 6.154345 6.723255 8.013683 6.971585 4.007110 40 H 7.077247 7.669930 8.692236 7.882329 4.757260 41 O 6.606607 7.569426 8.291662 7.921401 4.126015 42 H 6.192926 7.301560 8.606110 7.967618 4.416472 31 32 33 34 35 31 H 0.000000 32 H 1.759245 0.000000 33 H 2.467578 3.053939 0.000000 34 H 2.433487 3.058098 2.833920 0.000000 35 H 2.748019 2.452248 3.867440 1.762826 0.000000 36 H 6.894615 7.300591 4.826144 5.424239 6.740656 37 H 7.641314 7.770937 6.723686 5.289879 5.963881 38 H 2.608070 2.460034 1.761482 3.939165 4.304640 39 O 7.026883 5.897341 7.340522 5.758496 4.517629 40 H 7.931810 6.774024 8.299443 6.672078 5.393700 41 O 7.165598 6.523921 7.997749 5.615751 4.435011 42 H 6.643775 6.087335 7.738718 5.261016 3.992095 36 37 38 39 40 36 H 0.000000 37 H 4.285737 0.000000 38 H 6.258292 8.090275 0.000000 39 O 8.349441 6.109316 7.480165 0.000000 40 H 9.170758 6.688826 8.405282 0.959959 0.000000 41 O 9.040812 6.028034 8.456617 2.685960 2.809762 42 H 9.212982 6.428900 8.161403 3.242681 3.482722 41 42 41 O 0.000000 42 H 0.959563 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3598557 0.1896163 0.1390001 Leave Link 202 at Wed Feb 28 16:26:54 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1981.7184290000 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030461889 Hartrees. Nuclear repulsion after empirical dispersion term = 1981.7153828110 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3634 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.85% GePol: Cavity surface area = 402.756 Ang**2 GePol: Cavity volume = 506.304 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154208595 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1981.6999619515 Hartrees. Leave Link 301 at Wed Feb 28 16:26:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43800 LenP2D= 94265. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.17D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 16:26:57 2018, MaxMem= 3087007744 cpu: 32.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 16:26:57 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000042 0.000026 -0.000021 Rot= 1.000000 -0.000002 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46556301961 Leave Link 401 at Wed Feb 28 16:27:05 2018, MaxMem= 3087007744 cpu: 94.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 2816 625. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 6.38D-13 for 1822 1768. E= -1478.98419741751 DIIS: error= 1.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98419741751 IErMin= 1 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.42D-03 OVMax= 9.80D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -1478.98422103634 Delta-E= -0.000023618828 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98422103634 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-01 0.108D+01 Coeff: -0.801D-01 0.108D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=2.27D-04 DE=-2.36D-05 OVMax= 3.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.12D+00 E= -1478.98422193146 Delta-E= -0.000000895120 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98422193146 IErMin= 2 ErrMin= 1.73D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 6.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-01 0.528D+00 0.537D+00 Coeff: -0.645D-01 0.528D+00 0.537D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.64D-04 DE=-8.95D-07 OVMax= 1.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.13D+00 7.93D-01 E= -1478.98422235356 Delta-E= -0.000000422099 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98422235356 IErMin= 4 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 4.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.142D-01 0.195D+00 0.801D+00 Coeff: -0.101D-01 0.142D-01 0.195D+00 0.801D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=2.42D-05 DE=-4.22D-07 OVMax= 5.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 1.13D+00 8.78D-01 9.36D-01 E= -1478.98422238635 Delta-E= -0.000000032790 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98422238635 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.452D-01 0.387D-01 0.373D+00 0.632D+00 Coeff: 0.139D-02-0.452D-01 0.387D-01 0.373D+00 0.632D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=1.44D-05 DE=-3.28D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.13D+00 9.03D-01 1.05D+00 8.94D-01 E= -1478.98422239160 Delta-E= -0.000000005251 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98422239160 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-10 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.201D-01-0.175D-02 0.747D-01 0.248D+00 0.698D+00 Coeff: 0.149D-02-0.201D-01-0.175D-02 0.747D-01 0.248D+00 0.698D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=2.96D-06 DE=-5.25D-09 OVMax= 7.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 1.00D+00 1.13D+00 9.08D-01 1.06D+00 9.84D-01 CP: 9.98D-01 E= -1478.98422239193 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98422239193 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.243D-02-0.551D-02-0.184D-01 0.203D-01 0.286D+00 Coeff-Com: 0.720D+00 Coeff: 0.437D-03-0.243D-02-0.551D-02-0.184D-01 0.203D-01 0.286D+00 Coeff: 0.720D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.71D-06 DE=-3.35D-10 OVMax= 3.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.13D+00 9.09D-01 1.07D+00 1.01D+00 CP: 1.14D+00 1.02D+00 E= -1478.98422239204 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 9.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98422239204 IErMin= 8 ErrMin= 9.58D-08 ErrMax= 9.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-04 0.227D-02-0.206D-02-0.211D-01-0.319D-01 0.136D-01 Coeff-Com: 0.338D+00 0.701D+00 Coeff: -0.422D-04 0.227D-02-0.206D-02-0.211D-01-0.319D-01 0.136D-01 Coeff: 0.338D+00 0.701D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=5.50D-07 DE=-1.06D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00868 SCF Done: E(RM062X) = -1478.98422239 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473691156666D+03 PE=-7.443667876316D+03 EE= 2.509292535307D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.68 (included in total energy above) Leave Link 502 at Wed Feb 28 16:42:10 2018, MaxMem= 3087007744 cpu: 10797.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 16:42:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49939768D+02 Leave Link 801 at Wed Feb 28 16:42:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 16:42:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 16:42:12 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 16:42:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 16:42:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43800 LenP2D= 94265. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 16:42:36 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 16:42:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 16:47:00 2018, MaxMem= 3087007744 cpu: 3141.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.14965540D+00-1.03638113D+00 2.91995860D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001307110 0.001147469 -0.000631103 2 6 -0.000390788 0.000145060 -0.000180559 3 6 -0.000280116 0.000140781 -0.000330152 4 6 -0.000262394 0.000019207 0.000064206 5 6 -0.000055680 0.000024311 -0.000320138 6 6 -0.000052538 -0.000069950 0.000068558 7 6 0.000056524 -0.000069028 -0.000106319 8 8 0.000694625 -0.000237818 0.000692788 9 14 0.001143246 -0.000532417 0.000525041 10 1 0.000081533 0.000026888 0.000016208 11 6 -0.000665338 0.000622357 -0.000684867 12 6 -0.000254792 -0.000073605 0.000143955 13 6 0.000208281 -0.000092456 0.000058715 14 6 0.000132790 -0.000053131 -0.000000125 15 6 0.000134432 -0.000046468 0.000034890 16 6 -0.000010050 0.000034546 -0.000068527 17 6 -0.000014365 0.000042366 -0.000037093 18 6 -0.000083843 0.000080978 -0.000088284 19 1 0.000016545 -0.000007833 0.000000935 20 1 0.000017103 -0.000007577 0.000006799 21 1 -0.000004992 0.000005320 -0.000008761 22 1 -0.000005673 0.000006332 -0.000003999 23 1 -0.000016013 0.000012070 -0.000011703 24 1 0.000006196 -0.000027435 -0.000004008 25 1 -0.000026545 0.000004368 0.000009867 26 6 -0.000276182 0.000062257 0.000056033 27 6 -0.000411058 -0.000269756 0.000583315 28 1 0.000019524 -0.000012321 -0.000009491 29 1 -0.000028769 0.000017118 -0.000035638 30 1 -0.000028112 -0.000001874 0.000021128 31 1 -0.000046987 0.000003059 0.000023674 32 1 0.000038722 -0.000002846 0.000000040 33 1 -0.000091181 -0.000016040 0.000055637 34 1 -0.000138076 0.000064916 -0.000086411 35 1 -0.000018061 0.000101091 -0.000102067 36 1 0.000003273 0.000000955 -0.000041008 37 1 0.000001864 -0.000012417 0.000016148 38 1 -0.000018037 -0.000052030 0.000092545 39 8 0.000938931 -0.000458611 0.000153741 40 1 0.000073639 -0.000022574 0.000004536 41 8 0.000858906 -0.000473132 0.000114159 42 1 0.000060564 -0.000022130 0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307110 RMS 0.000299650 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 16:47:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 300 Point Number: 35 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.969300 -0.361520 -1.067016 2 6 1.856649 -0.453611 0.727724 3 6 3.021014 -0.546226 1.493246 4 6 0.608795 -0.467106 1.350684 5 6 2.935401 -0.635332 2.874065 6 6 0.536594 -0.545796 2.733777 7 6 1.693591 -0.626646 3.495128 8 8 -0.650496 -0.484321 -1.358074 9 14 -1.944297 0.403050 -1.432097 10 1 1.206352 0.674628 -1.580648 11 6 1.780403 -1.964680 -1.900730 12 6 3.704051 -0.085235 -1.579122 13 6 -2.574187 0.967570 0.256416 14 6 -3.512829 0.226798 0.980410 15 6 -2.037406 2.101693 0.874154 16 6 -3.894836 0.594743 2.265248 17 6 -2.410762 2.478570 2.158289 18 6 -3.341367 1.722044 2.858693 19 1 -3.957868 -0.649908 0.522746 20 1 -1.312827 2.703609 0.334731 21 1 -4.627875 0.005735 2.803656 22 1 -1.979196 3.362607 2.612576 23 1 -3.638332 2.013152 3.858919 24 1 3.653585 0.578246 -2.445876 25 1 4.313490 0.412810 -0.828765 26 6 3.047590 -2.138947 -2.748882 27 6 4.208164 -1.468950 -2.007060 28 1 1.630155 -0.686397 4.574251 29 1 3.998049 -0.552004 1.028515 30 1 -0.281094 -0.427402 0.735685 31 1 3.242575 -3.193564 -2.939520 32 1 2.907416 -1.650864 -3.715850 33 1 4.473355 -2.059813 -1.126035 34 1 1.715522 -2.711811 -1.107067 35 1 0.837006 -1.962862 -2.439299 36 1 3.840414 -0.706452 3.463025 37 1 -0.434752 -0.541569 3.211403 38 1 5.098847 -1.387980 -2.629437 39 8 -1.660190 1.799152 -2.297051 40 1 -2.444251 2.317627 -2.491868 41 8 -3.275664 -0.337739 -2.101305 42 1 -3.057747 -1.107822 -2.630686 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 3.89936 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. Point Number 36 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 16:47:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.966425 -0.359078 -1.068393 2 6 0 1.854347 -0.452766 0.726648 3 6 0 3.019358 -0.545408 1.491288 4 6 0 0.607240 -0.467007 1.351078 5 6 0 2.935089 -0.635194 2.872164 6 6 0 0.536294 -0.546218 2.734194 7 6 0 1.693942 -0.627055 3.494503 8 8 0 -0.647451 -0.485381 -1.355025 9 14 0 -1.941419 0.401728 -1.430778 10 1 0 1.208846 0.680810 -1.581491 11 6 0 1.776492 -1.960946 -1.904772 12 6 0 3.702513 -0.085639 -1.578290 13 6 0 -2.572954 0.967037 0.256756 14 6 0 -3.512048 0.226492 0.980399 15 6 0 -2.036611 2.101427 0.874362 16 6 0 -3.894898 0.594949 2.264839 17 6 0 -2.410845 2.478821 2.158079 18 6 0 -3.341863 1.722519 2.858173 19 1 0 -3.956697 -0.650450 0.522808 20 1 0 -1.311609 2.703083 0.335216 21 1 0 -4.628231 0.006114 2.803031 22 1 0 -1.979598 3.363044 2.612297 23 1 0 -3.639467 2.014003 3.858097 24 1 0 3.653927 0.576379 -2.446310 25 1 0 4.311610 0.413129 -0.828154 26 6 0 3.046049 -2.138576 -2.748522 27 6 0 4.205684 -1.470448 -2.003619 28 1 0 1.631554 -0.687268 4.573663 29 1 0 3.996044 -0.550794 1.025912 30 1 0 -0.283224 -0.427557 0.737122 31 1 0 3.239388 -3.193733 -2.937791 32 1 0 2.910061 -1.650877 -3.716303 33 1 0 4.467141 -2.061280 -1.121441 34 1 0 1.705898 -2.708347 -1.111857 35 1 0 0.835109 -1.956041 -2.446741 36 1 0 3.840733 -0.706400 3.460148 37 1 0 -0.434673 -0.542457 3.212607 38 1 0 5.098364 -1.391567 -2.623396 39 8 0 -1.656029 1.797125 -2.296365 40 1 0 -2.439480 2.316333 -2.491608 41 8 0 -3.271863 -0.339807 -2.100792 42 1 0 -3.053417 -1.109617 -2.630337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.800975 0.000000 3 C 2.774050 1.396605 0.000000 4 C 2.777206 1.394773 2.417461 0.000000 5 C 4.067253 2.409258 1.386356 2.785834 0.000000 6 C 4.066936 2.403381 2.776764 1.387198 2.404406 7 C 4.578874 2.777972 2.403386 2.408486 1.388459 8 O 2.632576 3.254753 4.642261 2.982881 5.543119 9 Si 3.997674 4.448876 5.834796 3.871575 6.585655 10 H 1.385122 2.651258 3.771410 3.206146 4.954475 11 C 1.817026 3.033981 3.883515 3.768230 5.091079 12 C 1.829962 2.977119 3.178112 4.278709 4.549450 13 C 4.911269 4.673075 5.923302 3.656181 6.304446 14 C 5.878275 5.415162 6.596673 4.193671 6.773984 15 C 5.084553 4.656745 5.740135 3.716727 6.016487 16 C 6.809971 6.042976 7.050228 4.715077 6.966406 17 C 6.133865 5.369830 6.251214 4.293949 6.227843 18 C 6.923070 6.022945 6.890355 4.760334 6.705157 19 H 6.140049 5.817978 7.043744 4.642112 7.281238 20 H 4.700262 4.487303 5.535925 3.842321 5.967801 21 H 7.655768 6.822445 7.778847 5.453638 7.590775 22 H 6.555363 5.728457 6.443773 4.790793 6.340946 23 H 7.831211 6.787704 7.516138 5.520425 7.156473 24 H 2.370948 3.790157 4.143158 4.979067 5.501891 25 H 2.480708 3.034028 2.822857 4.387032 4.084868 26 C 2.674889 4.042142 4.529336 5.054567 5.819328 27 C 2.669095 3.744171 3.804924 5.020924 5.107379 28 H 5.661506 3.860590 3.383366 3.388627 2.144065 29 H 2.922707 2.164724 1.081905 3.405399 2.131055 30 H 2.885394 2.137746 3.389646 1.082324 3.867694 31 H 3.626341 4.781146 5.165151 5.723429 6.355651 32 H 3.093642 4.721209 5.324755 5.690596 6.666344 33 H 3.025538 3.581820 3.349671 4.853234 4.508856 34 H 2.364070 2.913723 3.630406 3.506665 4.656318 35 H 2.393743 3.656375 4.718993 4.085654 5.869012 36 H 4.913385 3.388522 2.139390 3.867941 1.082122 37 H 4.911809 3.380481 3.859180 2.134611 3.388185 38 H 3.645971 4.756868 4.687097 6.068068 5.954246 39 O 4.390820 5.150083 6.457013 4.853094 7.328590 40 H 5.347464 6.038380 7.338387 5.638770 8.146629 41 O 5.339090 5.855357 7.247397 5.194134 7.958882 42 H 5.310537 5.982220 7.361027 5.446561 8.146460 6 7 8 9 10 6 C 0.000000 7 C 1.387354 0.000000 8 O 4.257542 5.387032 0.000000 9 Si 4.938083 6.207466 1.570686 0.000000 10 H 4.536855 5.264175 2.203888 3.166192 0.000000 11 C 5.005951 5.562216 2.890503 4.430548 2.721324 12 C 5.369785 5.482766 4.373994 5.666856 2.608798 13 C 4.253829 5.588428 2.900848 1.888434 4.214628 14 C 4.479057 5.843936 3.763892 2.882942 5.390410 15 C 4.133865 5.312888 3.686666 2.865608 4.310725 16 C 4.599784 5.851537 4.981610 4.184614 6.391386 17 C 4.262441 5.318061 4.923206 4.173077 5.506305 18 C 4.494735 5.593276 5.466783 4.701152 6.442416 19 H 5.008798 6.384452 3.808492 2.997486 5.734384 20 H 4.441599 5.486734 3.669377 2.968440 3.757133 21 H 5.194432 6.391314 5.777335 5.029970 7.331487 22 H 4.650474 5.494913 5.685476 5.011717 5.911718 23 H 5.025423 5.962604 6.509664 5.784030 7.407609 24 H 6.149592 6.370483 4.562903 5.689438 2.595619 25 H 5.278606 5.159412 5.067268 6.282011 3.204109 26 C 6.236557 6.564164 4.279816 5.750168 3.561771 27 C 6.063456 6.103237 4.994392 6.451362 3.713104 28 H 2.145492 1.082638 6.354838 7.071448 6.319513 29 H 3.858512 3.376305 5.218733 6.495852 4.010469 30 H 2.161941 3.398843 2.124401 2.852563 2.971651 31 H 6.818172 7.095819 4.994781 6.483764 4.579818 32 H 6.961606 7.383961 4.426049 5.742271 3.590031 33 H 5.710769 5.572663 5.356964 6.872535 4.283362 34 H 4.564524 5.054748 3.246376 4.803873 3.457456 35 H 5.377637 6.148347 2.356410 3.781583 2.800235 36 H 3.387032 2.148532 6.586239 7.653914 5.853999 37 H 1.082437 2.148865 4.572942 4.972202 5.213531 38 H 7.087374 7.042959 5.953514 7.361848 4.528649 39 O 5.966913 7.115694 2.667055 1.666679 3.156693 40 H 6.660213 7.847435 3.514653 2.244802 4.100431 41 O 6.158064 7.486591 2.732196 1.663993 4.624725 42 H 6.479324 7.764274 2.793702 2.227026 4.740527 11 12 13 14 15 11 C 0.000000 12 C 2.707937 0.000000 13 C 5.671240 6.622462 0.000000 14 C 6.409192 7.661214 1.397842 0.000000 15 C 6.226251 6.613342 1.398550 2.388208 0.000000 16 C 7.488852 8.541281 2.432772 1.390007 2.766972 17 C 7.331581 7.609866 2.434502 2.769939 1.389391 18 C 7.902601 8.519088 2.815909 2.406885 2.404737 19 H 6.362389 7.962231 2.145179 1.084495 3.373892 20 H 6.025536 6.048132 2.147325 3.375158 1.085493 21 H 8.188602 9.413059 3.410432 2.148585 3.850532 22 H 7.928240 7.857533 3.411964 3.853499 2.148336 23 H 8.851186 9.373765 3.899134 3.390071 3.388137 24 H 3.202506 1.092743 6.799502 7.950846 6.762755 25 H 3.636229 1.087416 6.991500 8.032143 6.785928 26 C 1.534680 2.452537 7.088703 7.906139 7.545617 27 C 2.480189 1.533552 7.549871 8.446736 7.746438 28 H 6.604043 6.519000 6.249024 6.340596 5.909068 29 H 3.937492 2.661653 6.785804 7.548356 6.591673 30 H 3.684197 4.622135 2.723693 3.303372 3.080416 31 H 2.174157 3.423883 7.829461 8.522444 8.390911 32 H 2.159345 2.765691 7.259623 8.174779 7.721629 33 H 2.804152 2.167147 7.786723 8.562656 7.975597 34 H 1.091927 3.329058 5.804319 6.341748 6.409786 35 H 1.086257 3.531941 5.241009 5.950337 5.978256 36 H 5.883651 5.078417 7.361895 7.815551 7.008093 37 H 5.752297 6.346470 3.948148 3.878695 3.876044 38 H 3.446078 2.178554 8.526864 9.473366 8.680045 39 O 5.104766 5.724893 2.836939 4.080302 3.207951 40 H 6.034393 6.657904 3.064624 4.191976 3.396799 41 O 5.305883 6.998537 2.784663 3.141993 4.041907 42 H 4.957744 6.913604 3.588683 3.877234 4.860825 16 17 18 19 20 16 C 0.000000 17 C 2.400580 0.000000 18 C 1.388995 1.388855 0.000000 19 H 2.142313 3.854362 3.385695 0.000000 20 H 3.852409 2.140430 3.383599 4.275262 0.000000 21 H 1.083584 3.383348 2.145654 2.466059 4.935963 22 H 3.384000 1.083577 2.146519 4.937917 2.463099 23 H 2.148821 2.148402 1.083227 4.280666 4.278370 24 H 8.898315 7.848640 8.853940 8.260894 6.075879 25 H 8.771912 7.640424 8.595299 8.445188 6.182064 26 C 8.987918 8.670224 9.335336 7.871122 7.206961 27 C 9.386427 8.757564 9.528773 8.583688 7.302673 28 H 6.125065 5.674519 5.786610 6.902125 6.174231 29 H 8.069363 7.176949 7.897468 7.969261 6.263861 30 H 4.052607 3.872071 4.298483 3.686464 3.319641 31 H 9.608304 9.490569 10.053636 8.380196 8.136129 32 H 9.334091 8.937272 9.679364 8.131623 7.293441 33 H 9.404580 8.869863 9.546465 8.697991 7.629873 34 H 7.326851 7.385579 7.802153 6.242760 6.362621 35 H 7.146992 7.169979 7.689019 5.786553 5.835677 36 H 7.934876 7.136053 7.606031 8.332528 6.923613 37 H 3.763657 3.761038 3.702363 4.432983 4.425147 38 H 10.426881 9.707247 10.534826 9.614676 8.161330 39 O 5.221334 4.569084 5.423731 4.385365 2.804390 40 H 5.263572 4.652614 5.457753 4.493378 3.067997 41 O 4.507845 5.179189 5.371166 2.729244 4.363017 42 H 5.251322 6.018199 6.182875 3.311959 5.134695 21 22 23 24 25 21 H 0.000000 22 H 4.280259 0.000000 23 H 2.474356 2.475297 0.000000 24 H 9.822165 8.067937 9.747098 0.000000 25 H 9.657739 7.753580 9.367144 1.754317 0.000000 26 C 9.711539 9.179506 10.275576 2.798541 3.435208 27 C 10.164751 9.106429 10.394591 2.165621 2.222791 28 H 6.542234 5.769957 5.965951 7.413961 6.129699 29 H 8.823061 7.317311 8.538178 3.666590 2.113359 30 H 4.830645 4.556603 5.192887 5.161713 4.926392 31 H 10.251609 10.051499 10.982863 3.824545 4.313894 32 H 10.103127 9.439246 10.662984 2.669623 3.816525 33 H 10.119356 9.215451 10.349919 3.061673 2.496579 34 H 7.925644 8.019601 8.693329 4.045369 4.076007 35 H 7.826764 7.861877 8.691034 3.789312 4.507643 36 H 8.524250 7.152306 7.969464 6.047038 4.456973 37 H 4.249072 4.242653 4.150043 7.070487 6.306195 38 H 11.225252 10.005816 11.399885 2.447564 2.664358 39 O 6.168106 5.162534 6.469812 5.450535 6.299509 40 H 6.177454 5.230387 6.469168 6.337121 7.208779 41 O 5.099693 6.131416 6.417470 6.994665 7.726292 42 H 5.765967 6.974454 7.224974 6.918448 7.733709 26 27 28 29 30 26 C 0.000000 27 C 1.531675 0.000000 28 H 7.597465 7.106346 0.000000 29 H 4.203557 3.172975 4.265674 0.000000 30 H 5.114817 5.361863 4.295681 4.290771 0.000000 31 H 1.089293 2.185433 8.080188 4.823753 5.793575 32 H 1.092220 2.155106 8.443143 4.987799 5.614853 33 H 2.161682 1.093472 6.508661 2.667325 5.356236 34 H 2.190733 2.928577 6.034520 3.803927 3.546453 35 H 2.238893 3.434084 7.178453 4.901585 3.704580 36 H 6.421077 5.528988 2.474016 2.444145 4.949712 37 H 7.085060 7.042946 2.478455 4.940946 2.482774 38 H 2.187619 1.089598 8.019506 3.903775 6.417467 39 O 6.148473 6.717322 8.011098 6.963919 4.004478 40 H 7.071297 7.663945 8.689822 7.874600 4.754268 41 O 6.600843 7.563167 8.289305 7.914749 4.122307 42 H 6.186777 7.295035 8.603776 7.960863 4.413497 31 32 33 34 35 31 H 0.000000 32 H 1.759245 0.000000 33 H 2.467581 3.053889 0.000000 34 H 2.433357 3.058004 2.836063 0.000000 35 H 2.748376 2.451599 3.867706 1.762428 0.000000 36 H 6.890723 7.297921 4.818614 5.428494 6.744384 37 H 7.639070 7.773393 6.717036 5.289056 5.969823 38 H 2.608149 2.459747 1.761485 3.940494 4.304089 39 O 7.020342 5.895263 7.332185 5.744988 4.507176 40 H 7.925241 6.771722 8.291095 6.658474 5.383133 41 O 7.158341 6.522650 7.988415 5.600542 4.427088 42 H 6.636073 6.085669 7.729245 5.245264 3.983815 36 37 38 39 40 36 H 0.000000 37 H 4.285703 0.000000 38 H 6.249848 8.086682 0.000000 39 O 8.343829 6.108529 7.476398 0.000000 40 H 9.165228 6.688049 8.401487 0.959944 0.000000 41 O 9.035899 6.026850 8.452219 2.686195 2.810814 42 H 9.207927 6.428024 8.156659 3.242434 3.483288 41 42 41 O 0.000000 42 H 0.959554 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3601115 0.1897968 0.1391318 Leave Link 202 at Wed Feb 28 16:47:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1982.2904266164 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030474568 Hartrees. Nuclear repulsion after empirical dispersion term = 1982.2873791596 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3639 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 254 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 402.581 Ang**2 GePol: Cavity volume = 506.146 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154166605 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1982.2719624991 Hartrees. Leave Link 301 at Wed Feb 28 16:47:01 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43816 LenP2D= 94288. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.17D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 16:47:04 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 16:47:04 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000041 0.000024 -0.000021 Rot= 1.000000 -0.000002 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46551554217 Leave Link 401 at Wed Feb 28 16:47:12 2018, MaxMem= 3087007744 cpu: 95.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 9.40D-15 for 2239 83. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-12 for 1817 1773. E= -1478.98429093529 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98429093529 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.40D-03 OVMax= 9.86D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -1478.98431442189 Delta-E= -0.000023486600 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98431442189 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-01 0.108D+01 Coeff: -0.783D-01 0.108D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=2.34D-04 DE=-2.35D-05 OVMax= 3.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.12D+00 E= -1478.98431529100 Delta-E= -0.000000869104 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98431529100 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-01 0.535D+00 0.530D+00 Coeff: -0.649D-01 0.535D+00 0.530D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.75D-04 DE=-8.69D-07 OVMax= 1.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.13D+00 7.78D-01 E= -1478.98431573321 Delta-E= -0.000000442217 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98431573321 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 5.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.162D-01 0.189D+00 0.805D+00 Coeff: -0.103D-01 0.162D-01 0.189D+00 0.805D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.49D-05 DE=-4.42D-07 OVMax= 5.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 1.00D+00 1.13D+00 8.65D-01 9.31D-01 E= -1478.98431576484 Delta-E= -0.000000031627 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98431576484 IErMin= 5 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.457D-01 0.365D-01 0.379D+00 0.629D+00 Coeff: 0.140D-02-0.457D-01 0.365D-01 0.379D+00 0.629D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.50D-05 DE=-3.16D-08 OVMax= 2.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.13D+00 8.86D-01 1.05D+00 9.02D-01 E= -1478.98431577051 Delta-E= -0.000000005667 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98431577051 IErMin= 6 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 5.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.203D-01-0.251D-02 0.749D-01 0.244D+00 0.702D+00 Coeff: 0.151D-02-0.203D-01-0.251D-02 0.749D-01 0.244D+00 0.702D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=3.01D-06 DE=-5.67D-09 OVMax= 7.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.43D-08 CP: 1.00D+00 1.13D+00 8.92D-01 1.06D+00 9.90D-01 CP: 9.93D-01 E= -1478.98431577079 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98431577079 IErMin= 7 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.245D-02-0.550D-02-0.188D-01 0.201D-01 0.286D+00 Coeff-Com: 0.720D+00 Coeff: 0.443D-03-0.245D-02-0.550D-02-0.188D-01 0.201D-01 0.286D+00 Coeff: 0.720D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=2.69D-06 DE=-2.78D-10 OVMax= 3.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.13D+00 8.92D-01 1.07D+00 1.02D+00 CP: 1.13D+00 1.03D+00 E= -1478.98431577084 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98431577084 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.244D-02-0.195D-02-0.219D-01-0.330D-01 0.952D-02 Coeff-Com: 0.340D+00 0.705D+00 Coeff: -0.528D-04 0.244D-02-0.195D-02-0.219D-01-0.330D-01 0.952D-02 Coeff: 0.340D+00 0.705D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=5.45D-07 DE=-5.55D-11 OVMax= 1.42D-06 Error on total polarization charges = 0.00868 SCF Done: E(RM062X) = -1478.98431577 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473691365578D+03 PE=-7.444811363955D+03 EE= 2.509863720107D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.67 (included in total energy above) Leave Link 502 at Wed Feb 28 17:02:13 2018, MaxMem= 3087007744 cpu: 10749.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 17:02:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50143247D+02 Leave Link 801 at Wed Feb 28 17:02:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 17:02:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 17:02:14 2018, MaxMem= 3087007744 cpu: 4.2 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 17:02:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 17:02:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43816 LenP2D= 94288. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 17:02:37 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 17:02:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 17:06:59 2018, MaxMem= 3087007744 cpu: 3148.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.13053479D+00-1.02955482D+00 2.87308379D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001295773 0.001005850 -0.000598639 2 6 -0.000389842 0.000141449 -0.000181482 3 6 -0.000283535 0.000138624 -0.000334249 4 6 -0.000262405 0.000014669 0.000069398 5 6 -0.000050609 0.000024654 -0.000326088 6 6 -0.000048602 -0.000072837 0.000071935 7 6 0.000065056 -0.000068673 -0.000106995 8 8 0.000713564 -0.000229106 0.000687390 9 14 0.001129607 -0.000505934 0.000519809 10 1 0.000015492 0.000122060 -0.000023584 11 6 -0.000668120 0.000615884 -0.000685246 12 6 -0.000261307 -0.000069085 0.000137070 13 6 0.000211336 -0.000090515 0.000056644 14 6 0.000133140 -0.000051237 -0.000003333 15 6 0.000135804 -0.000043151 0.000035913 16 6 -0.000010515 0.000034964 -0.000071278 17 6 -0.000014489 0.000042877 -0.000035457 18 6 -0.000084581 0.000080579 -0.000088931 19 1 0.000016371 -0.000007356 0.000000825 20 1 0.000017000 -0.000007207 0.000007397 21 1 -0.000004839 0.000005305 -0.000009253 22 1 -0.000005591 0.000005959 -0.000003831 23 1 -0.000015759 0.000011577 -0.000012041 24 1 0.000003623 -0.000028739 -0.000003023 25 1 -0.000025219 0.000007272 0.000007771 26 6 -0.000262442 0.000065958 0.000059942 27 6 -0.000415928 -0.000242273 0.000589539 28 1 0.000020398 -0.000011890 -0.000009646 29 1 -0.000028975 0.000016806 -0.000036219 30 1 -0.000027889 -0.000002799 0.000023994 31 1 -0.000045744 -0.000005772 0.000024585 32 1 0.000039186 -0.000008273 0.000008964 33 1 -0.000090803 -0.000015802 0.000058760 34 1 -0.000139178 0.000064845 -0.000088396 35 1 -0.000000864 0.000096281 -0.000092662 36 1 0.000003716 0.000000961 -0.000041368 37 1 0.000002458 -0.000012618 0.000017116 38 1 -0.000011697 -0.000051765 0.000090691 39 8 0.000947889 -0.000463055 0.000160465 40 1 0.000060021 -0.000013170 0.000001206 41 8 0.000869186 -0.000465654 0.000120231 42 1 0.000060859 -0.000029663 0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295773 RMS 0.000294482 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 17:07:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 300 Point Number: 36 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.966425 -0.359078 -1.068393 2 6 1.854347 -0.452766 0.726648 3 6 3.019358 -0.545408 1.491288 4 6 0.607240 -0.467007 1.351078 5 6 2.935089 -0.635194 2.872164 6 6 0.536294 -0.546218 2.734194 7 6 1.693942 -0.627055 3.494503 8 8 -0.647451 -0.485381 -1.355025 9 14 -1.941419 0.401728 -1.430778 10 1 1.208846 0.680810 -1.581491 11 6 1.776492 -1.960946 -1.904772 12 6 3.702513 -0.085639 -1.578290 13 6 -2.572954 0.967037 0.256756 14 6 -3.512048 0.226492 0.980399 15 6 -2.036611 2.101427 0.874362 16 6 -3.894898 0.594949 2.264839 17 6 -2.410845 2.478821 2.158079 18 6 -3.341863 1.722519 2.858173 19 1 -3.956697 -0.650450 0.522808 20 1 -1.311609 2.703083 0.335216 21 1 -4.628231 0.006114 2.803031 22 1 -1.979598 3.363044 2.612297 23 1 -3.639467 2.014003 3.858097 24 1 3.653927 0.576379 -2.446310 25 1 4.311610 0.413129 -0.828154 26 6 3.046049 -2.138576 -2.748522 27 6 4.205684 -1.470448 -2.003619 28 1 1.631554 -0.687268 4.573663 29 1 3.996044 -0.550794 1.025912 30 1 -0.283224 -0.427557 0.737122 31 1 3.239388 -3.193733 -2.937791 32 1 2.910061 -1.650877 -3.716303 33 1 4.467141 -2.061280 -1.121441 34 1 1.705898 -2.708347 -1.111857 35 1 0.835109 -1.956041 -2.446741 36 1 3.840733 -0.706400 3.460148 37 1 -0.434673 -0.542457 3.212607 38 1 5.098364 -1.391567 -2.623396 39 8 -1.656029 1.797125 -2.296365 40 1 -2.439480 2.316333 -2.491608 41 8 -3.271863 -0.339807 -2.100792 42 1 -3.053417 -1.109617 -2.630337 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 4.01086 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. Point Number 37 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 17:07:00 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.963419 -0.356740 -1.069786 2 6 0 1.852031 -0.451966 0.725569 3 6 0 3.017700 -0.544600 1.489302 4 6 0 0.605694 -0.466938 1.351509 5 6 0 2.934810 -0.635041 2.870236 6 6 0 0.536027 -0.546650 2.734644 7 6 0 1.694343 -0.627453 3.493882 8 8 0 -0.644319 -0.486327 -1.352003 9 14 0 -1.938545 0.400454 -1.429468 10 1 0 1.211149 0.687416 -1.582343 11 6 0 1.772631 -1.957282 -1.908813 12 6 0 3.700901 -0.086028 -1.577463 13 6 0 -2.571709 0.966514 0.257091 14 6 0 -3.511262 0.226194 0.980369 15 6 0 -2.035813 2.101174 0.874574 16 6 0 -3.894960 0.595151 2.264412 17 6 0 -2.410932 2.479071 2.157875 18 6 0 -3.342361 1.722985 2.857647 19 1 0 -3.955528 -0.650975 0.522845 20 1 0 -1.310389 2.702581 0.335719 21 1 0 -4.628587 0.006481 2.802379 22 1 0 -1.980000 3.363473 2.612036 23 1 0 -3.640600 2.014826 3.857276 24 1 0 3.654106 0.574488 -2.446758 25 1 0 4.309651 0.413557 -0.827600 26 6 0 3.044588 -2.138238 -2.748103 27 6 0 4.203226 -1.471853 -2.000148 28 1 0 1.633031 -0.688111 4.573080 29 1 0 3.994026 -0.549602 1.023260 30 1 0 -0.285369 -0.427753 0.738645 31 1 0 3.236302 -3.193961 -2.935938 32 1 0 2.912733 -1.651012 -3.716687 33 1 0 4.460956 -2.062622 -1.116804 34 1 0 1.696299 -2.704918 -1.116653 35 1 0 0.833362 -1.949435 -2.454214 36 1 0 3.841096 -0.706318 3.457229 37 1 0 -0.434548 -0.543350 3.213867 38 1 0 5.097920 -1.395074 -2.617311 39 8 0 -1.651890 1.795132 -2.295669 40 1 0 -2.434757 2.315050 -2.491438 41 8 0 -3.268015 -0.341884 -2.100273 42 1 0 -3.049113 -1.111458 -2.629979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801326 0.000000 3 C 2.774118 1.396658 0.000000 4 C 2.778170 1.394769 2.417186 0.000000 5 C 4.067534 2.409466 1.386374 2.785601 0.000000 6 C 4.067825 2.403584 2.776614 1.387180 2.404238 7 C 4.579602 2.778348 2.403431 2.408460 1.388435 8 O 2.626163 3.247961 4.635385 2.978572 5.537110 9 Si 3.990994 4.442890 5.828954 3.867733 6.580980 10 H 1.385239 2.652429 3.770476 3.210389 4.954328 11 C 1.817168 3.035168 3.884978 3.769956 5.092965 12 C 1.830265 2.975935 3.175232 4.278350 4.546465 13 C 4.907034 4.669158 5.919738 3.653550 6.302005 14 C 5.874953 5.412000 6.593973 4.191361 6.772383 15 C 5.080918 4.653607 5.737246 3.714865 6.014701 16 C 6.807611 6.040894 7.048737 4.713524 6.966072 17 C 6.131441 5.367992 6.249770 4.292928 6.227529 18 C 6.921076 6.021452 6.889462 4.759344 6.705470 19 H 6.136528 5.814503 7.040686 4.639537 7.279235 20 H 4.696032 4.483755 5.532386 3.840451 5.965335 21 H 7.653765 6.820683 7.777761 5.452233 7.590859 22 H 6.553346 5.727198 6.442869 4.790281 6.341147 23 H 7.829770 6.786874 7.516044 5.519877 7.157658 24 H 2.371004 3.790084 4.141248 4.980383 5.500071 25 H 2.481294 3.033375 2.820503 4.386694 4.082125 26 C 2.675707 4.041299 4.527251 5.054530 5.816992 27 C 2.669416 3.741365 3.800201 5.018535 5.101938 28 H 5.662235 3.860968 3.383430 3.388637 2.144091 29 H 2.922568 2.164785 1.081865 3.405198 2.130859 30 H 2.886609 2.137577 3.389307 1.082189 3.867326 31 H 3.626648 4.779265 5.162330 5.721797 6.352215 32 H 3.095549 4.721910 5.323296 5.693072 6.664852 33 H 3.024886 3.577015 3.343526 4.847867 4.501510 34 H 2.363787 2.914417 3.633741 3.505681 4.659784 35 H 2.393814 3.659387 4.721886 4.090619 5.873116 36 H 4.913425 3.388664 2.139363 3.867711 1.082125 37 H 4.912713 3.380595 3.859034 2.134554 3.388077 38 H 3.646651 4.753955 4.681333 6.065728 5.947257 39 O 4.382213 5.143422 6.450226 4.849284 7.323260 40 H 5.338867 6.031754 7.331655 5.634895 8.141427 41 O 5.331981 5.849134 7.241295 5.189997 7.954053 42 H 5.303704 5.976274 7.355000 5.442910 8.141664 6 7 8 9 10 6 C 0.000000 7 C 1.387324 0.000000 8 O 4.254120 5.382551 0.000000 9 Si 4.935619 6.204340 1.570797 0.000000 10 H 4.540383 5.265967 2.207598 3.166431 0.000000 11 C 5.008070 5.564502 2.883641 4.422840 2.723283 12 C 5.368694 5.480690 4.369441 5.662325 2.607126 13 C 4.252758 5.587194 2.900822 1.888333 4.215617 14 C 4.478316 5.843354 3.763909 2.882902 5.392716 15 C 4.133423 5.312272 3.686335 2.865400 4.310210 16 C 4.599833 5.852065 4.981438 4.184521 6.393620 17 C 4.262888 5.318711 4.922779 4.172868 5.506244 18 C 4.495360 5.594438 5.466411 4.700973 6.443630 19 H 5.007694 6.383467 3.808710 2.997541 5.737391 20 H 4.440900 5.485575 3.668950 2.968207 3.754731 21 H 5.194591 6.392143 5.777209 5.029917 7.334301 22 H 4.651288 5.495992 5.684946 5.011482 5.910797 23 H 5.026497 5.964504 6.509229 5.783844 7.408842 24 H 6.150308 6.369971 4.560731 5.687082 2.593840 25 H 5.277483 5.157397 5.062273 6.277131 3.200837 26 C 6.235908 6.562622 4.276206 5.745900 3.564381 27 C 6.059917 6.098513 4.988992 6.446127 3.713425 28 H 2.145525 1.082640 6.350878 7.069067 6.321337 29 H 3.858316 3.376178 5.211537 6.489521 4.007965 30 H 2.161675 3.398598 2.122047 2.849496 2.978280 31 H 6.815808 7.092756 4.989925 6.478296 4.582418 32 H 6.963334 7.384067 4.427283 5.742367 3.594309 33 H 5.704112 5.565274 5.348257 6.864263 4.282602 34 H 4.564739 5.056965 3.233578 4.790958 3.458347 35 H 5.383350 6.153761 2.353528 3.775653 2.802831 36 H 3.386902 2.148514 6.579974 7.649118 5.852897 37 H 1.082442 2.148874 4.571042 4.971251 5.217924 38 H 7.083368 7.037063 5.949800 7.358446 4.529339 39 O 5.964475 7.112319 2.666601 1.666613 3.151643 40 H 6.657838 7.844223 3.514498 2.244924 4.094908 41 O 6.155411 7.483389 2.732134 1.663892 4.624999 42 H 6.476991 7.761205 2.794109 2.227211 4.741658 11 12 13 14 15 11 C 0.000000 12 C 2.707325 0.000000 13 C 5.666834 6.619598 0.000000 14 C 6.405815 7.658674 1.397843 0.000000 15 C 6.222744 6.611068 1.398544 2.388241 0.000000 16 C 7.486809 8.539386 2.432743 1.390007 2.766981 17 C 7.329487 7.608350 2.434473 2.769964 1.389382 18 C 7.901054 8.517645 2.815856 2.406883 2.404720 19 H 6.358553 7.959358 2.145192 1.084494 3.373922 20 H 6.021400 6.045630 2.147333 3.375190 1.085493 21 H 8.187019 9.411267 3.410410 2.148583 3.850538 22 H 7.926584 7.856437 3.411934 3.853520 2.148322 23 H 8.850339 9.372706 3.899079 3.390063 3.388113 24 H 3.199873 1.092769 6.798916 7.950409 6.762927 25 H 3.636808 1.087408 6.988236 8.029355 6.783094 26 C 1.534611 2.452083 7.086146 7.903874 7.543664 27 C 2.480277 1.533461 7.545893 8.442758 7.743135 28 H 6.606453 6.516731 6.248630 6.340921 5.909270 29 H 3.938681 2.657929 6.781924 7.545399 6.588450 30 H 3.685628 4.622930 2.720886 3.300373 3.078636 31 H 2.174097 3.423530 7.825470 8.518483 8.387708 32 H 2.159176 2.765260 7.260954 8.176427 7.723126 33 H 2.804544 2.167213 7.779564 8.555295 7.969365 34 H 1.091927 3.330070 5.795039 6.333057 6.402512 35 H 1.086162 3.530405 5.239126 5.950251 5.976657 36 H 5.885395 5.074697 7.359573 7.814192 7.006438 37 H 5.754363 6.345702 3.948375 3.879031 3.876834 38 H 3.446098 2.178656 8.524229 9.470471 8.677969 39 O 5.094860 5.718999 2.837122 4.080595 3.208037 40 H 6.024482 6.651829 3.064591 4.192330 3.396312 41 O 5.296629 6.993182 2.784585 3.142012 4.041852 42 H 4.948203 6.908111 3.589019 3.877822 4.861036 16 17 18 19 20 16 C 0.000000 17 C 2.400592 0.000000 18 C 1.388993 1.388852 0.000000 19 H 2.142325 3.854386 3.385700 0.000000 20 H 3.852418 2.140421 3.383584 4.275292 0.000000 21 H 1.083581 3.383353 2.145650 2.466076 4.935970 22 H 3.384009 1.083573 2.146521 4.937937 2.463082 23 H 2.148812 2.148388 1.083225 4.280667 4.278347 24 H 8.898536 7.849507 8.854734 8.259953 6.075950 25 H 8.769787 7.638433 8.593541 8.442163 6.178819 26 C 8.986326 8.668960 9.334163 7.868461 7.204812 27 C 9.382941 8.754772 9.525809 8.579312 7.299460 28 H 6.126613 5.676081 5.788836 6.902012 6.173795 29 H 8.067652 7.175214 7.896341 7.965934 6.259891 30 H 4.050117 3.870640 4.296632 3.683268 3.318434 31 H 9.604994 9.487965 10.050911 8.375702 8.132980 32 H 9.336138 8.939210 9.681525 8.133063 7.294555 33 H 9.397750 8.864160 9.540379 8.690132 7.624002 34 H 7.320125 7.380083 7.796761 6.232959 6.355361 35 H 7.148243 7.169970 7.690202 5.786393 5.832722 36 H 7.934935 7.136028 7.606778 8.330728 6.921144 37 H 3.764585 3.762478 3.703855 4.432887 4.425710 38 H 10.424207 9.705372 10.532606 9.611409 8.159509 39 O 5.221653 4.569242 5.423981 4.385682 2.804334 40 H 5.263873 4.652266 5.457747 4.493991 3.067115 41 O 4.507946 5.179208 5.371237 2.729278 4.362926 42 H 5.251955 6.018531 6.183373 3.312692 5.134727 21 22 23 24 25 21 H 0.000000 22 H 4.280261 0.000000 23 H 2.474344 2.475290 0.000000 24 H 9.822376 8.069262 9.748239 0.000000 25 H 9.655804 7.751956 9.365822 1.754227 0.000000 26 C 9.710061 9.178584 10.274761 2.796640 3.435167 27 C 10.161232 9.104114 10.391917 2.165295 2.222828 28 H 6.544134 5.771916 5.969039 7.413301 6.127424 29 H 8.821788 7.316102 8.537883 3.663352 2.110208 30 H 4.828157 4.555739 5.191303 5.164372 4.926981 31 H 10.248297 10.049366 10.980483 3.822965 4.314088 32 H 10.105296 9.441220 10.665339 2.667434 3.815842 33 H 10.112416 9.210465 10.344190 3.061720 2.497597 34 H 7.919260 8.015214 8.688984 4.044340 4.078976 35 H 7.828810 7.861863 8.692906 3.785080 4.507126 36 H 8.524813 7.152811 7.971226 6.044212 4.453474 37 H 4.249894 4.244277 4.151748 7.071727 6.305280 38 H 11.222402 10.004338 11.397781 2.448032 2.663752 39 O 6.168475 5.162646 6.470083 5.446686 6.293167 40 H 6.177934 5.229860 6.469186 6.332914 7.202158 41 O 5.099854 6.131436 6.417577 6.991104 7.720843 42 H 5.766718 6.974721 7.225510 6.914415 7.728238 26 27 28 29 30 26 C 0.000000 27 C 1.531648 0.000000 28 H 7.595729 7.101231 0.000000 29 H 4.200997 3.167855 4.265526 0.000000 30 H 5.115837 5.360840 4.295456 4.290580 0.000000 31 H 1.089307 2.185475 8.076826 4.820999 5.792809 32 H 1.092213 2.154989 8.443048 4.984917 5.619093 33 H 2.161702 1.093494 6.500863 2.662165 5.351924 34 H 2.191037 2.930136 6.036935 3.808433 3.543250 35 H 2.238646 3.433692 7.184238 4.903280 3.709639 36 H 6.418019 5.522694 2.474067 2.443800 4.949345 37 H 7.084712 7.039674 2.478568 4.940756 2.482407 38 H 2.187594 1.089616 8.012926 3.897070 6.417004 39 O 6.142719 6.711400 8.008552 6.956251 4.001956 40 H 7.065470 7.657990 8.687536 7.866929 4.751449 41 O 6.595114 7.556870 8.286964 7.908024 4.118617 42 H 6.180731 7.288552 8.601497 7.954096 4.410596 31 32 33 34 35 31 H 0.000000 32 H 1.759250 0.000000 33 H 2.467581 3.053819 0.000000 34 H 2.433223 3.057876 2.838287 0.000000 35 H 2.748641 2.450852 3.867934 1.761955 0.000000 36 H 6.886707 7.295162 4.810984 5.432767 6.748108 37 H 7.636818 7.775846 6.710354 5.288316 5.975936 38 H 2.608283 2.459507 1.761495 3.941914 4.303529 39 O 7.013944 5.893299 7.323856 5.731570 4.497042 40 H 7.918819 6.769529 8.282782 6.644978 5.372878 41 O 7.151142 6.521369 7.979044 5.585325 4.419366 42 H 6.628490 6.084050 7.719815 5.229551 3.975766 36 37 38 39 40 36 H 0.000000 37 H 4.285664 0.000000 38 H 6.241316 8.083085 0.000000 39 O 8.338224 6.107815 7.472669 0.000000 40 H 9.159784 6.687435 8.397742 0.959959 0.000000 41 O 9.030953 6.025713 8.447804 2.686424 2.811872 42 H 9.202892 6.427226 8.151978 3.242262 3.483904 41 42 41 O 0.000000 42 H 0.959558 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3603681 0.1899778 0.1392638 Leave Link 202 at Wed Feb 28 17:07:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1982.8629169189 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030487233 Hartrees. Nuclear repulsion after empirical dispersion term = 1982.8598681956 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3642 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.92% GePol: Cavity surface area = 402.407 Ang**2 GePol: Cavity volume = 505.986 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154125686 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1982.8444556270 Hartrees. Leave Link 301 at Wed Feb 28 17:07:01 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43823 LenP2D= 94306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.17D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 17:07:04 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 17:07:04 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000041 0.000026 -0.000020 Rot= 1.000000 -0.000001 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46547496784 Leave Link 401 at Wed Feb 28 17:07:12 2018, MaxMem= 3087007744 cpu: 98.2 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 6.95D-15 for 2758 1850. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 7.92D-13 for 2094 1776. E= -1478.98438396892 DIIS: error= 1.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98438396892 IErMin= 1 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.38D-03 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -1478.98440769578 Delta-E= -0.000023726851 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98440769578 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-01 0.108D+01 Coeff: -0.788D-01 0.108D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.28D-04 DE=-2.37D-05 OVMax= 3.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.12D+00 E= -1478.98440858747 Delta-E= -0.000000891697 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98440858747 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.531D+00 0.533D+00 Coeff: -0.644D-01 0.531D+00 0.533D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.70D-04 DE=-8.92D-07 OVMax= 1.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.13D+00 7.92D-01 E= -1478.98440902521 Delta-E= -0.000000437735 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98440902521 IErMin= 4 ErrMin= 4.92D-06 ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 4.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.997D-02 0.133D-01 0.191D+00 0.805D+00 Coeff: -0.997D-02 0.133D-01 0.191D+00 0.805D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=2.34D-05 DE=-4.38D-07 OVMax= 6.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.13D+00 8.79D-01 9.43D-01 E= -1478.98440905826 Delta-E= -0.000000033055 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98440905826 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.459D-01 0.369D-01 0.374D+00 0.634D+00 Coeff: 0.143D-02-0.459D-01 0.369D-01 0.374D+00 0.634D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.51D-05 DE=-3.31D-08 OVMax= 2.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.13D+00 9.04D-01 1.06D+00 8.98D-01 E= -1478.98440906371 Delta-E= -0.000000005452 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98440906371 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.202D-01-0.274D-02 0.719D-01 0.247D+00 0.703D+00 Coeff: 0.151D-02-0.202D-01-0.274D-02 0.719D-01 0.247D+00 0.703D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=3.12D-06 DE=-5.45D-09 OVMax= 7.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.13D+00 9.09D-01 1.07D+00 9.89D-01 CP: 9.94D-01 E= -1478.98440906402 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98440906402 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.224D-02-0.581D-02-0.206D-01 0.186D-01 0.288D+00 Coeff-Com: 0.721D+00 Coeff: 0.437D-03-0.224D-02-0.581D-02-0.206D-01 0.186D-01 0.288D+00 Coeff: 0.721D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.87D-06 DE=-3.02D-10 OVMax= 3.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.13D+00 9.11D-01 1.08D+00 1.01D+00 CP: 1.13D+00 1.03D+00 E= -1478.98440906408 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98440906408 IErMin= 8 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-04 0.240D-02-0.204D-02-0.217D-01-0.328D-01 0.138D-01 Coeff-Com: 0.338D+00 0.702D+00 Coeff: -0.475D-04 0.240D-02-0.204D-02-0.217D-01-0.328D-01 0.138D-01 Coeff: 0.338D+00 0.702D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=5.53D-07 DE=-6.78D-11 OVMax= 1.45D-06 Error on total polarization charges = 0.00869 SCF Done: E(RM062X) = -1478.98440906 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473690941368D+03 PE=-7.445955319423D+03 EE= 2.510435513364D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.67 (included in total energy above) Leave Link 502 at Wed Feb 28 17:22:18 2018, MaxMem= 3087007744 cpu: 10807.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 17:22:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50178121D+02 Leave Link 801 at Wed Feb 28 17:22:19 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 17:22:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 17:22:19 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 17:22:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 17:22:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43823 LenP2D= 94306. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 17:22:42 2018, MaxMem= 3087007744 cpu: 266.2 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 17:22:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 17:27:05 2018, MaxMem= 3087007744 cpu: 3147.7 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.11039572D+00-1.02290735D+00 2.82462116D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001367211 0.001071543 -0.000631550 2 6 -0.000397825 0.000132038 -0.000181648 3 6 -0.000283195 0.000134288 -0.000340281 4 6 -0.000263581 0.000007916 0.000074726 5 6 -0.000045657 0.000025247 -0.000330433 6 6 -0.000043065 -0.000074831 0.000079181 7 6 0.000072892 -0.000067954 -0.000105653 8 8 0.000714695 -0.000214614 0.000684246 9 14 0.001147253 -0.000499480 0.000519770 10 1 0.000062691 0.000045058 0.000007316 11 6 -0.000650506 0.000594528 -0.000679533 12 6 -0.000286843 -0.000057993 0.000134463 13 6 0.000211567 -0.000086734 0.000056701 14 6 0.000133872 -0.000048782 -0.000006122 15 6 0.000136560 -0.000041739 0.000036902 16 6 -0.000010704 0.000035259 -0.000074071 17 6 -0.000014086 0.000042803 -0.000034503 18 6 -0.000084614 0.000079371 -0.000089725 19 1 0.000016637 -0.000007321 0.000000244 20 1 0.000017369 -0.000007068 0.000007362 21 1 -0.000005077 0.000005275 -0.000009530 22 1 -0.000005649 0.000006156 -0.000003553 23 1 -0.000016129 0.000011638 -0.000011801 24 1 0.000001708 -0.000027450 -0.000005852 25 1 -0.000029691 0.000008425 0.000007692 26 6 -0.000253261 0.000047394 0.000075642 27 6 -0.000411914 -0.000239748 0.000596928 28 1 0.000021697 -0.000011744 -0.000009419 29 1 -0.000029242 0.000016540 -0.000037115 30 1 -0.000028711 -0.000002983 0.000023585 31 1 -0.000043202 0.000000657 0.000027024 32 1 0.000040729 -0.000006437 0.000001897 33 1 -0.000090520 -0.000012805 0.000057703 34 1 -0.000136065 0.000065441 -0.000089732 35 1 -0.000011132 0.000097116 -0.000101710 36 1 0.000004480 0.000001456 -0.000042494 37 1 0.000003034 -0.000012700 0.000017863 38 1 -0.000016589 -0.000049307 0.000093370 39 8 0.000930686 -0.000441892 0.000154031 40 1 0.000072067 -0.000021241 0.000005341 41 8 0.000874774 -0.000471673 0.000116893 42 1 0.000061753 -0.000023653 0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367211 RMS 0.000298669 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 17:27:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 300 Point Number: 37 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.963419 -0.356740 -1.069786 2 6 1.852031 -0.451966 0.725569 3 6 3.017700 -0.544600 1.489302 4 6 0.605694 -0.466938 1.351509 5 6 2.934810 -0.635041 2.870236 6 6 0.536027 -0.546650 2.734644 7 6 1.694343 -0.627453 3.493882 8 8 -0.644319 -0.486327 -1.352003 9 14 -1.938545 0.400454 -1.429468 10 1 1.211149 0.687416 -1.582343 11 6 1.772631 -1.957282 -1.908813 12 6 3.700901 -0.086028 -1.577463 13 6 -2.571709 0.966514 0.257091 14 6 -3.511262 0.226194 0.980369 15 6 -2.035813 2.101174 0.874574 16 6 -3.894960 0.595151 2.264412 17 6 -2.410932 2.479071 2.157875 18 6 -3.342361 1.722985 2.857647 19 1 -3.955528 -0.650975 0.522845 20 1 -1.310389 2.702581 0.335719 21 1 -4.628587 0.006481 2.802379 22 1 -1.980000 3.363473 2.612036 23 1 -3.640600 2.014826 3.857276 24 1 3.654106 0.574488 -2.446758 25 1 4.309651 0.413557 -0.827600 26 6 3.044588 -2.138238 -2.748103 27 6 4.203226 -1.471853 -2.000148 28 1 1.633031 -0.688111 4.573080 29 1 3.994026 -0.549602 1.023260 30 1 -0.285369 -0.427753 0.738645 31 1 3.236302 -3.193961 -2.935938 32 1 2.912733 -1.651012 -3.716687 33 1 4.460956 -2.062622 -1.116804 34 1 1.696299 -2.704918 -1.116653 35 1 0.833362 -1.949435 -2.454214 36 1 3.841096 -0.706318 3.457229 37 1 -0.434548 -0.543350 3.213867 38 1 5.097920 -1.395074 -2.617311 39 8 -1.651890 1.795132 -2.295669 40 1 -2.434757 2.315050 -2.491438 41 8 -3.268015 -0.341884 -2.100273 42 1 -3.049113 -1.111458 -2.629979 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.12237 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. Point Number 38 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 17:27:05 2018, MaxMem= 3087007744 cpu: 1.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.960368 -0.354416 -1.071186 2 6 0 1.849682 -0.451203 0.724485 3 6 0 3.016032 -0.543819 1.487281 4 6 0 0.604135 -0.466906 1.351968 5 6 0 2.934559 -0.634895 2.868278 6 6 0 0.535785 -0.547099 2.735127 7 6 0 1.694790 -0.627853 3.493264 8 8 0 -0.641188 -0.487264 -1.348991 9 14 0 -1.935643 0.399206 -1.428161 10 1 0 1.213364 0.693470 -1.583200 11 6 0 1.768823 -1.953697 -1.912847 12 6 0 3.699167 -0.086343 -1.576679 13 6 0 -2.570457 0.966012 0.257421 14 6 0 -3.510473 0.225912 0.980322 15 6 0 -2.035005 2.100933 0.874793 16 6 0 -3.895025 0.595360 2.263969 17 6 0 -2.411015 2.479324 2.157677 18 6 0 -3.342862 1.723450 2.857117 19 1 0 -3.954348 -0.651484 0.522854 20 1 0 -1.309152 2.702090 0.336237 21 1 0 -4.628952 0.006855 2.801701 22 1 0 -1.980402 3.363902 2.611789 23 1 0 -3.641746 2.015647 3.856448 24 1 0 3.654143 0.572606 -2.447298 25 1 0 4.307512 0.414140 -0.827100 26 6 0 3.043182 -2.137955 -2.747629 27 6 0 4.200746 -1.473200 -1.996623 28 1 0 1.634585 -0.688940 4.572503 29 1 0 3.991986 -0.548430 1.020549 30 1 0 -0.287543 -0.427979 0.740219 31 1 0 3.233373 -3.194214 -2.933975 32 1 0 2.915495 -1.651258 -3.717060 33 1 0 4.454779 -2.063820 -1.112091 34 1 0 1.686760 -2.701556 -1.121492 35 1 0 0.831684 -1.942860 -2.461741 36 1 0 3.841505 -0.706225 3.454250 37 1 0 -0.434384 -0.544254 3.215184 38 1 0 5.097425 -1.398466 -2.611158 39 8 0 -1.647766 1.793180 -2.294984 40 1 0 -2.430040 2.313826 -2.491128 41 8 0 -3.264141 -0.343957 -2.099753 42 1 0 -3.044708 -1.113245 -2.629645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801681 0.000000 3 C 2.774176 1.396713 0.000000 4 C 2.779155 1.394765 2.416914 0.000000 5 C 4.067811 2.409678 1.386392 2.785371 0.000000 6 C 4.068732 2.403789 2.776464 1.387167 2.404070 7 C 4.580339 2.778729 2.403479 2.408439 1.388411 8 O 2.619717 3.241147 4.628487 2.974293 5.531104 9 Si 3.984254 4.436864 5.823073 3.863902 6.576292 10 H 1.385005 2.653410 3.769396 3.214474 4.954060 11 C 1.817356 3.036371 3.886407 3.771746 5.094834 12 C 1.830520 2.974739 3.172350 4.277969 4.543476 13 C 4.902766 4.665220 5.916165 3.650935 6.299578 14 C 5.871590 5.408808 6.591264 4.189047 6.770805 15 C 5.077262 4.650461 5.734356 3.713025 6.012928 16 C 6.805216 6.038788 7.047246 4.711962 6.965768 17 C 6.128999 5.366150 6.248333 4.291919 6.227237 18 C 6.919056 6.019946 6.888577 4.758352 6.705813 19 H 6.132951 5.810984 7.037607 4.636945 7.277247 20 H 4.691783 4.480204 5.528837 3.838608 5.962867 21 H 7.651726 6.818896 7.776678 5.450814 7.590979 22 H 6.551326 5.725949 6.441984 4.789788 6.341373 23 H 7.828311 6.786039 7.515971 5.519329 7.158885 24 H 2.371060 3.790049 4.139384 4.981722 5.498291 25 H 2.481802 3.032683 2.818150 4.386296 4.079374 26 C 2.676557 4.040440 4.525094 5.054509 5.814585 27 C 2.669720 3.738504 3.795377 5.016105 5.096395 28 H 5.662973 3.861350 3.383497 3.388653 2.144117 29 H 2.922408 2.164850 1.081826 3.405000 2.130664 30 H 2.887855 2.137409 3.388972 1.082054 3.866961 31 H 3.626979 4.777347 5.159393 5.720176 6.348664 32 H 3.097533 4.722649 5.321813 5.695623 6.663334 33 H 3.024206 3.572125 3.337234 4.842436 4.494022 34 H 2.363569 2.915178 3.637099 3.504817 4.663298 35 H 2.393894 3.662431 4.724772 4.095680 5.877240 36 H 4.913452 3.388807 2.139334 3.867483 1.082129 37 H 4.913639 3.380710 3.858889 2.134497 3.387970 38 H 3.647284 4.750964 4.675448 6.063318 5.940138 39 O 4.373613 5.136788 6.443455 4.845545 7.317959 40 H 5.330238 6.025078 7.324860 5.630992 8.136160 41 O 5.324806 5.842860 7.235146 5.185851 7.949205 42 H 5.296735 5.970221 7.348870 5.439214 8.136805 6 7 8 9 10 6 C 0.000000 7 C 1.387294 0.000000 8 O 4.250749 5.378103 0.000000 9 Si 4.933195 6.201235 1.570895 0.000000 10 H 4.543794 5.267651 2.210961 3.166524 0.000000 11 C 5.010246 5.566811 2.876892 4.415217 2.724829 12 C 5.367583 5.478602 4.364774 5.657640 2.605257 13 C 4.251738 5.586002 2.900802 1.888238 4.216570 14 C 4.477621 5.842820 3.763923 2.882865 5.394895 15 C 4.133023 5.311688 3.686015 2.865195 4.309824 16 C 4.599921 5.852644 4.981266 4.184433 6.395777 17 C 4.263369 5.319396 4.922363 4.172661 5.506320 18 C 4.496018 5.595645 5.466045 4.700797 6.444879 19 H 5.006630 6.382527 3.808911 2.997595 5.740175 20 H 4.440236 5.484433 3.668535 2.967974 3.752583 21 H 5.194786 6.393029 5.777080 5.029869 7.336991 22 H 4.652133 5.497103 5.684431 5.011250 5.910100 23 H 5.027603 5.966457 6.508802 5.783663 7.410129 24 H 6.151050 6.369493 4.558450 5.684577 2.592041 25 H 5.276303 5.155349 5.057127 6.272040 3.197416 26 C 6.235261 6.561046 4.272651 5.741679 3.566665 27 C 6.056324 6.093709 4.983555 6.440833 3.713466 28 H 2.145560 1.082641 6.346960 7.066721 6.323065 29 H 3.858122 3.376054 5.204302 6.483131 4.005317 30 H 2.161416 3.398360 2.119759 2.846461 2.984735 31 H 6.813437 7.089630 4.985175 6.472934 4.584661 32 H 6.965120 7.384189 4.428614 5.742561 3.598383 33 H 5.697372 5.557773 5.339525 6.855938 4.281514 34 H 4.565078 5.059277 3.220898 4.778135 3.458826 35 H 5.389169 6.159244 2.350813 3.769835 2.804951 36 H 3.386774 2.148499 6.573705 7.644302 5.851681 37 H 1.082447 2.148883 4.569213 4.970367 5.222214 38 H 7.079276 7.031055 5.946010 7.354941 4.529771 39 O 5.962115 7.109001 2.666183 1.666559 3.146755 40 H 6.655430 7.840959 3.514339 2.245016 4.089533 41 O 6.152786 7.480203 2.732044 1.663801 4.625055 42 H 6.474660 7.758122 2.794429 2.227352 4.742408 11 12 13 14 15 11 C 0.000000 12 C 2.706705 0.000000 13 C 5.662519 6.616612 0.000000 14 C 6.402507 7.656021 1.397843 0.000000 15 C 6.219331 6.608677 1.398536 2.388273 0.000000 16 C 7.484828 8.537390 2.432714 1.390008 2.766990 17 C 7.327475 7.606732 2.434442 2.769989 1.389372 18 C 7.899575 8.516106 2.815802 2.406880 2.404702 19 H 6.354769 7.956363 2.145204 1.084493 3.373950 20 H 6.017364 6.043000 2.147340 3.375222 1.085494 21 H 8.185490 9.409381 3.410388 2.148581 3.850545 22 H 7.925016 7.855250 3.411904 3.853542 2.148308 23 H 8.849560 9.371564 3.899024 3.390057 3.388090 24 H 3.197229 1.092803 6.798229 7.949874 6.763023 25 H 3.637368 1.087398 6.984785 8.026400 6.780062 26 C 1.534537 2.451644 7.083635 7.901638 7.541757 27 C 2.480352 1.533398 7.541861 8.438725 7.739771 28 H 6.608888 6.514450 6.248294 6.341320 5.909513 29 H 3.939802 2.654215 6.778021 7.542421 6.585210 30 H 3.687169 4.623698 2.718088 3.297348 3.076870 31 H 2.174049 3.423168 7.821569 8.514602 8.384575 32 H 2.159053 2.764839 7.262388 8.178156 7.724733 33 H 2.804942 2.167305 7.772348 8.547883 7.963051 34 H 1.091912 3.331113 5.785876 6.324470 6.395357 35 H 1.086108 3.528803 5.237360 5.950268 5.975167 36 H 5.887099 5.070972 7.357265 7.812860 7.004792 37 H 5.756506 6.344910 3.948680 3.879444 3.877684 38 H 3.446086 2.178748 8.521498 9.467483 8.675783 39 O 5.085096 5.712990 2.837311 4.080887 3.208138 40 H 6.014699 6.645615 3.064447 4.192575 3.395703 41 O 5.287431 6.987677 2.784508 3.142020 4.041804 42 H 4.938647 6.902399 3.589341 3.878419 4.861226 16 17 18 19 20 16 C 0.000000 17 C 2.400605 0.000000 18 C 1.388990 1.388849 0.000000 19 H 2.142340 3.854411 3.385706 0.000000 20 H 3.852428 2.140414 3.383571 4.275319 0.000000 21 H 1.083579 3.383359 2.145646 2.466099 4.935978 22 H 3.384019 1.083570 2.146524 4.937959 2.463069 23 H 2.148803 2.148375 1.083224 4.280673 4.278327 24 H 8.898679 7.850319 8.855469 8.258894 6.075941 25 H 8.767506 7.636262 8.591622 8.438973 6.175353 26 C 8.984756 8.667731 9.333016 7.865817 7.202713 27 C 9.379397 8.751917 9.522782 8.574879 7.296181 28 H 6.128241 5.677690 5.791127 6.901973 6.173380 29 H 8.065934 7.173478 7.895215 7.962572 6.255895 30 H 4.047587 3.869203 4.294750 3.680036 3.317261 31 H 9.601747 9.485414 10.048235 8.371289 8.129897 32 H 9.338264 8.941250 9.683774 8.134566 7.295786 33 H 9.390859 8.858367 9.534214 8.682232 7.618035 34 H 7.313503 7.374702 7.791476 6.223245 6.348217 35 H 7.149592 7.170065 7.691483 5.786325 5.829873 36 H 7.935035 7.136023 7.607563 8.328950 6.918662 37 H 3.765576 3.763963 3.705392 4.432864 4.426320 38 H 10.421437 9.703387 10.530281 9.608049 8.157568 39 O 5.221972 4.569413 5.424238 4.385990 2.804301 40 H 5.264053 4.651789 5.457610 4.494515 3.066126 41 O 4.508037 5.179232 5.371306 2.729290 4.362847 42 H 5.252602 6.018851 6.183873 3.313445 5.134724 21 22 23 24 25 21 H 0.000000 22 H 4.280263 0.000000 23 H 2.474331 2.475284 0.000000 24 H 9.822511 8.070551 9.749337 0.000000 25 H 9.653728 7.750156 9.364355 1.754150 0.000000 26 C 9.708600 9.177701 10.273972 2.794747 3.435135 27 C 10.157659 9.101737 10.389186 2.164995 2.222889 28 H 6.546126 5.773912 5.972202 7.412672 6.125116 29 H 8.820511 7.314903 8.537604 3.660167 2.107109 30 H 4.825621 4.554878 5.189689 5.167041 4.927493 31 H 10.245046 10.047280 10.978149 3.821365 4.314269 32 H 10.107535 9.443303 10.667784 2.665233 3.815160 33 H 10.105426 9.205379 10.338382 3.061787 2.498639 34 H 7.912973 8.010945 8.684749 4.043327 4.081981 35 H 7.830948 7.861950 8.694876 3.780747 4.506538 36 H 8.525429 7.153340 7.973041 6.041422 4.449983 37 H 4.250775 4.245932 4.153490 7.072986 6.304298 38 H 11.219464 10.002748 11.395578 2.448477 2.663149 39 O 6.168843 5.162774 6.470360 5.442724 6.286635 40 H 6.178298 5.229206 6.469069 6.328589 7.195304 41 O 5.100003 6.131462 6.417682 6.987383 7.715199 42 H 5.767492 6.974971 7.226051 6.910133 7.722513 26 27 28 29 30 26 C 0.000000 27 C 1.531622 0.000000 28 H 7.593953 7.096032 0.000000 29 H 4.198332 3.162611 4.265379 0.000000 30 H 5.116916 5.359807 4.295239 4.290392 0.000000 31 H 1.089302 2.185481 8.073396 4.818083 5.792116 32 H 1.092233 2.154873 8.442963 4.981967 5.623451 33 H 2.161733 1.093509 6.492950 2.656828 5.347583 34 H 2.191312 2.931696 6.039447 3.812919 3.540197 35 H 2.238419 3.433293 7.190101 4.904925 3.714846 36 H 6.414864 5.516278 2.474123 2.443449 4.948982 37 H 7.084384 7.036357 2.478685 4.940567 2.482043 38 H 2.187552 1.089619 8.006227 3.890225 6.416498 39 O 6.137076 6.705472 8.006068 6.948576 3.999526 40 H 7.059767 7.652021 8.685197 7.859186 4.748620 41 O 6.589423 7.550521 8.284656 7.901233 4.114928 42 H 6.174654 7.281956 8.599229 7.947200 4.407667 31 32 33 34 35 31 H 0.000000 32 H 1.759255 0.000000 33 H 2.467566 3.053762 0.000000 34 H 2.433068 3.057759 2.840550 0.000000 35 H 2.749000 2.450128 3.868204 1.761546 0.000000 36 H 6.882538 7.292343 4.803191 5.437066 6.751832 37 H 7.634586 7.778378 6.703605 5.287718 5.982183 38 H 2.608373 2.459216 1.761502 3.943321 4.302934 39 O 7.007705 5.891503 7.315514 5.718287 4.487034 40 H 7.912576 6.767536 8.274434 6.631591 5.362749 41 O 7.144059 6.520170 7.969638 5.570161 4.411724 42 H 6.620978 6.082430 7.710309 5.213833 3.967728 36 37 38 39 40 36 H 0.000000 37 H 4.285629 0.000000 38 H 6.232632 8.079409 0.000000 39 O 8.332636 6.107196 7.468881 0.000000 40 H 9.154261 6.686797 8.393941 0.959946 0.000000 41 O 9.025984 6.024633 8.443300 2.686659 2.812953 42 H 9.197791 6.426474 8.147148 3.242028 3.484511 41 42 41 O 0.000000 42 H 0.959552 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3606247 0.1901594 0.1393965 Leave Link 202 at Wed Feb 28 17:27:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1983.4392447901 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030499887 Hartrees. Nuclear repulsion after empirical dispersion term = 1983.4361948014 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3640 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.92% GePol: Cavity surface area = 402.234 Ang**2 GePol: Cavity volume = 505.825 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154085325 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1983.4207862689 Hartrees. Leave Link 301 at Wed Feb 28 17:27:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43826 LenP2D= 94321. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.16D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 17:27:10 2018, MaxMem= 3087007744 cpu: 34.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 17:27:10 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000040 0.000025 -0.000019 Rot= 1.000000 -0.000001 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46542173695 Leave Link 401 at Wed Feb 28 17:27:18 2018, MaxMem= 3087007744 cpu: 95.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 6.28D-15 for 2404 767. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-12 for 1830 1774. E= -1478.98447743971 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98447743971 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.36D-03 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 E= -1478.98450107319 Delta-E= -0.000023633480 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98450107319 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-01 0.108D+01 Coeff: -0.779D-01 0.108D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=2.31D-04 DE=-2.36D-05 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.12D+00 E= -1478.98450195103 Delta-E= -0.000000877843 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98450195103 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 6.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.534D+00 0.530D+00 Coeff: -0.644D-01 0.534D+00 0.530D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.75D-04 DE=-8.78D-07 OVMax= 1.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.13D+00 7.86D-01 E= -1478.98450239728 Delta-E= -0.000000446246 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98450239728 IErMin= 4 ErrMin= 4.73D-06 ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-02 0.133D-01 0.188D+00 0.808D+00 Coeff: -0.993D-02 0.133D-01 0.188D+00 0.808D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=2.34D-05 DE=-4.46D-07 OVMax= 6.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 1.00D+00 1.13D+00 8.75D-01 9.43D-01 E= -1478.98450242999 Delta-E= -0.000000032707 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98450242999 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.465D-01 0.358D-01 0.377D+00 0.632D+00 Coeff: 0.147D-02-0.465D-01 0.358D-01 0.377D+00 0.632D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.55D-05 DE=-3.27D-08 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.13D+00 8.99D-01 1.06D+00 9.03D-01 E= -1478.98450243544 Delta-E= -0.000000005457 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98450243544 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 5.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.202D-01-0.333D-02 0.707D-01 0.245D+00 0.707D+00 Coeff: 0.152D-02-0.202D-01-0.333D-02 0.707D-01 0.245D+00 0.707D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=3.17D-06 DE=-5.46D-09 OVMax= 7.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.13D+00 9.05D-01 1.07D+00 9.93D-01 CP: 9.91D-01 E= -1478.98450243587 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98450243587 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-03-0.212D-02-0.593D-02-0.218D-01 0.176D-01 0.289D+00 Coeff-Com: 0.723D+00 Coeff: 0.435D-03-0.212D-02-0.593D-02-0.218D-01 0.176D-01 0.289D+00 Coeff: 0.723D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=2.91D-06 DE=-4.28D-10 OVMax= 3.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.13D+00 9.06D-01 1.09D+00 1.02D+00 CP: 1.13D+00 1.03D+00 E= -1478.98450243611 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98450243611 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 6.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.254D-02-0.203D-02-0.224D-01-0.336D-01 0.124D-01 Coeff-Com: 0.341D+00 0.702D+00 Coeff: -0.553D-04 0.254D-02-0.203D-02-0.224D-01-0.336D-01 0.124D-01 Coeff: 0.341D+00 0.702D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=5.49D-07 DE=-2.37D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00869 SCF Done: E(RM062X) = -1478.98450244 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473690964065D+03 PE=-7.447107058919D+03 EE= 2.511010806149D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.67 (included in total energy above) Leave Link 502 at Wed Feb 28 17:42:22 2018, MaxMem= 3087007744 cpu: 10783.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 17:42:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50217566D+02 Leave Link 801 at Wed Feb 28 17:42:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 17:42:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 17:42:24 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 17:42:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 17:42:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43826 LenP2D= 94321. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 366 Leave Link 701 at Wed Feb 28 17:42:47 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 17:42:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 17:47:10 2018, MaxMem= 3087007744 cpu: 3149.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.09030509D+00-1.01617245D+00 2.77851597D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001376663 0.000977384 -0.000614163 2 6 -0.000399637 0.000127411 -0.000182897 3 6 -0.000285037 0.000131415 -0.000345463 4 6 -0.000263709 0.000002774 0.000080329 5 6 -0.000040451 0.000025419 -0.000335957 6 6 -0.000038291 -0.000077519 0.000083793 7 6 0.000081508 -0.000067512 -0.000105640 8 8 0.000727311 -0.000203936 0.000680453 9 14 0.001145886 -0.000482155 0.000516844 10 1 0.000024306 0.000105367 -0.000017967 11 6 -0.000647005 0.000592101 -0.000686428 12 6 -0.000298052 -0.000050808 0.000128271 13 6 0.000214181 -0.000084606 0.000055223 14 6 0.000134574 -0.000047044 -0.000009077 15 6 0.000138014 -0.000039251 0.000037963 16 6 -0.000011013 0.000035543 -0.000076944 17 6 -0.000013981 0.000043147 -0.000033291 18 6 -0.000085249 0.000078899 -0.000090397 19 1 0.000016564 -0.000006917 0.000000022 20 1 0.000017333 -0.000006775 0.000007793 21 1 -0.000005015 0.000005247 -0.000009951 22 1 -0.000005597 0.000005907 -0.000003360 23 1 -0.000015967 0.000011234 -0.000012082 24 1 -0.000000881 -0.000029247 -0.000004139 25 1 -0.000030016 0.000010720 0.000006015 26 6 -0.000240963 0.000049432 0.000078502 27 6 -0.000417472 -0.000220056 0.000604302 28 1 0.000022653 -0.000011318 -0.000009543 29 1 -0.000029471 0.000016080 -0.000037761 30 1 -0.000028655 -0.000003715 0.000025420 31 1 -0.000042159 -0.000005371 0.000027886 32 1 0.000040664 -0.000011899 0.000011067 33 1 -0.000090594 -0.000011560 0.000060084 34 1 -0.000138875 0.000060514 -0.000086765 35 1 0.000000550 0.000093237 -0.000095454 36 1 0.000004903 0.000001580 -0.000043001 37 1 0.000003747 -0.000012817 0.000018646 38 1 -0.000013023 -0.000048462 0.000092696 39 8 0.000938821 -0.000444413 0.000159104 40 1 0.000060220 -0.000012463 0.000002082 41 8 0.000884289 -0.000467825 0.000120979 42 1 0.000062256 -0.000027740 0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376663 RMS 0.000296664 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 17:47:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 300 Point Number: 38 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.960368 -0.354416 -1.071186 2 6 1.849682 -0.451203 0.724485 3 6 3.016032 -0.543819 1.487281 4 6 0.604135 -0.466906 1.351968 5 6 2.934559 -0.634895 2.868278 6 6 0.535785 -0.547099 2.735127 7 6 1.694790 -0.627853 3.493264 8 8 -0.641188 -0.487264 -1.348991 9 14 -1.935643 0.399206 -1.428161 10 1 1.213364 0.693470 -1.583200 11 6 1.768823 -1.953697 -1.912847 12 6 3.699167 -0.086343 -1.576679 13 6 -2.570457 0.966012 0.257421 14 6 -3.510473 0.225912 0.980322 15 6 -2.035005 2.100933 0.874793 16 6 -3.895025 0.595360 2.263969 17 6 -2.411015 2.479324 2.157677 18 6 -3.342862 1.723450 2.857117 19 1 -3.954348 -0.651484 0.522854 20 1 -1.309152 2.702090 0.336237 21 1 -4.628952 0.006855 2.801701 22 1 -1.980402 3.363902 2.611789 23 1 -3.641746 2.015647 3.856448 24 1 3.654143 0.572606 -2.447298 25 1 4.307512 0.414140 -0.827100 26 6 3.043182 -2.137955 -2.747629 27 6 4.200746 -1.473200 -1.996623 28 1 1.634585 -0.688940 4.572503 29 1 3.991986 -0.548430 1.020549 30 1 -0.287543 -0.427979 0.740219 31 1 3.233373 -3.194214 -2.933975 32 1 2.915495 -1.651258 -3.717060 33 1 4.454779 -2.063820 -1.112091 34 1 1.686760 -2.701556 -1.121492 35 1 0.831684 -1.942860 -2.461741 36 1 3.841505 -0.706225 3.454250 37 1 -0.434384 -0.544254 3.215184 38 1 5.097425 -1.398466 -2.611158 39 8 -1.647766 1.793180 -2.294984 40 1 -2.430040 2.313826 -2.491128 41 8 -3.264141 -0.343957 -2.099753 42 1 -3.044708 -1.113245 -2.629645 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.23388 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. Point Number 39 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 17:47:11 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.957211 -0.352177 -1.072596 2 6 0 1.847317 -0.450483 0.723400 3 6 0 3.014365 -0.543057 1.485234 4 6 0 0.602583 -0.466906 1.352462 5 6 0 2.934340 -0.634741 2.866294 6 6 0 0.535577 -0.547557 2.735643 7 6 0 1.695286 -0.628243 3.492651 8 8 0 -0.637998 -0.488116 -1.346003 9 14 0 -1.932738 0.397997 -1.426862 10 1 0 1.215530 0.699819 -1.584083 11 6 0 1.765073 -1.950183 -1.916879 12 6 0 3.697349 -0.086631 -1.575904 13 6 0 -2.569197 0.965524 0.257745 14 6 0 -3.509681 0.225638 0.980259 15 6 0 -2.034195 2.100704 0.875016 16 6 0 -3.895090 0.595566 2.263511 17 6 0 -2.411098 2.479576 2.157485 18 6 0 -3.343363 1.723906 2.856583 19 1 0 -3.953170 -0.651976 0.522838 20 1 0 -1.307913 2.701620 0.336769 21 1 0 -4.629317 0.007220 2.800999 22 1 0 -1.980802 3.364323 2.611559 23 1 0 -3.642887 2.016444 3.855621 24 1 0 3.654010 0.570707 -2.447857 25 1 0 4.305275 0.414837 -0.826657 26 6 0 3.041849 -2.137709 -2.747099 27 6 0 4.198276 -1.474461 -1.993072 28 1 0 1.636213 -0.689739 4.571931 29 1 0 3.989938 -0.547288 1.017793 30 1 0 -0.289728 -0.428242 0.741865 31 1 0 3.230547 -3.194515 -2.931908 32 1 0 2.918264 -1.651620 -3.717353 33 1 0 4.448628 -2.064888 -1.107338 34 1 0 1.677205 -2.698254 -1.126332 35 1 0 0.830148 -1.936453 -2.469310 36 1 0 3.841956 -0.706108 3.451231 37 1 0 -0.434176 -0.545160 3.216555 38 1 0 5.096942 -1.401764 -2.604965 39 8 0 -1.643669 1.791266 -2.294294 40 1 0 -2.425372 2.312619 -2.490900 41 8 0 -3.260236 -0.346029 -2.099228 42 1 0 -3.040309 -1.115044 -2.629314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802039 0.000000 3 C 2.774258 1.396769 0.000000 4 C 2.780124 1.394759 2.416635 0.000000 5 C 4.068106 2.409889 1.386412 2.785130 0.000000 6 C 4.069632 2.403998 2.776317 1.387150 2.403900 7 C 4.581081 2.779112 2.403529 2.408411 1.388387 8 O 2.613109 3.234290 4.621545 2.970051 5.525083 9 Si 3.977432 4.430842 5.817192 3.860123 6.571620 10 H 1.385065 2.654586 3.768456 3.218734 4.953910 11 C 1.817513 3.037587 3.887815 3.773604 5.096697 12 C 1.830823 2.973517 3.169441 4.277559 4.540455 13 C 4.898419 4.661277 5.912590 3.648348 6.297166 14 C 5.868133 5.405603 6.588556 4.186749 6.769253 15 C 5.073573 4.647330 5.731475 3.711222 6.011172 16 C 6.802738 6.036671 7.045761 4.710405 6.965495 17 C 6.126531 5.364322 6.246910 4.290931 6.226965 18 C 6.916983 6.018439 6.887702 4.757365 6.706181 19 H 6.129265 5.807450 7.034530 4.634372 7.275292 20 H 4.687538 4.476685 5.525304 3.836818 5.960412 21 H 7.649592 6.817090 7.775598 5.449388 7.591132 22 H 6.549299 5.724717 6.441113 4.789313 6.341611 23 H 7.826799 6.785196 7.515903 5.518772 7.160130 24 H 2.371115 3.789965 4.137490 4.982999 5.496475 25 H 2.482379 3.031998 2.815822 4.385882 4.076637 26 C 2.677410 4.039555 4.522866 5.054503 5.812113 27 C 2.670051 3.735607 3.790484 5.013659 5.090786 28 H 5.663716 3.861735 3.383565 3.388661 2.144144 29 H 2.922289 2.164916 1.081786 3.404797 2.130468 30 H 2.889081 2.137241 3.388630 1.081916 3.866582 31 H 3.627301 4.775386 5.156366 5.718556 6.345024 32 H 3.099502 4.723340 5.320250 5.698153 6.661735 33 H 3.023532 3.567173 3.330842 4.836965 4.486440 34 H 2.363338 2.915977 3.640487 3.504019 4.666855 35 H 2.393952 3.665534 4.727661 4.100890 5.881390 36 H 4.913506 3.388951 2.139307 3.867245 1.082132 37 H 4.914549 3.380828 3.858745 2.134440 3.387862 38 H 3.647972 4.747948 4.669500 6.060896 5.932946 39 O 4.365001 5.130195 6.436706 4.841881 7.312684 40 H 5.321631 6.018499 7.318147 5.627228 8.130989 41 O 5.317495 5.836543 7.228956 5.181712 7.944340 42 H 5.289664 5.964162 7.342735 5.435558 8.131964 6 7 8 9 10 6 C 0.000000 7 C 1.387262 0.000000 8 O 4.247428 5.373679 0.000000 9 Si 4.930832 6.198172 1.571014 0.000000 10 H 4.547342 5.269455 2.214371 3.166609 0.000000 11 C 5.012482 5.569148 2.870242 4.407706 2.726767 12 C 5.366441 5.476482 4.359962 5.652871 2.603458 13 C 4.250766 5.584848 2.900794 1.888138 4.217474 14 C 4.476977 5.842338 3.763974 2.882826 5.397066 15 C 4.132668 5.311139 3.685685 2.864987 4.309335 16 C 4.600049 5.853273 4.981125 4.184341 6.397913 17 C 4.263883 5.320113 4.921941 4.172451 5.506297 18 C 4.496704 5.596890 5.465690 4.700617 6.446068 19 H 5.005623 6.381646 3.809171 2.997652 5.742989 20 H 4.439617 5.483318 3.668095 2.967740 3.750286 21 H 5.195015 6.393966 5.776990 5.029817 7.339679 22 H 4.652996 5.498231 5.683898 5.011012 5.909276 23 H 5.028719 5.968435 6.508384 5.783477 7.411350 24 H 6.151733 6.368965 4.555932 5.681902 2.590166 25 H 5.275112 5.153298 5.051830 6.266845 3.193968 26 C 6.234617 6.559436 4.269133 5.737538 3.569259 27 C 6.052707 6.088859 4.978064 6.435529 3.713696 28 H 2.145593 1.082643 6.343077 7.064425 6.324900 29 H 3.857929 3.375930 5.197001 6.476727 4.002796 30 H 2.161137 3.398103 2.117562 2.843507 2.991381 31 H 6.811049 7.086447 4.980496 6.467675 4.587239 32 H 6.966872 7.384249 4.429903 5.742778 3.602694 33 H 5.690586 5.550202 5.330754 6.847608 4.280632 34 H 4.565486 5.061647 3.208291 4.765373 3.459708 35 H 5.395122 6.164808 2.348394 3.764292 2.807503 36 H 3.386642 2.148481 6.567416 7.639498 5.850567 37 H 1.082452 2.148893 4.567464 4.969562 5.226627 38 H 7.075155 7.024993 5.942161 7.351426 4.530365 39 O 5.959822 7.105729 2.665748 1.666493 3.141763 40 H 6.653163 7.837818 3.514201 2.245138 4.084068 41 O 6.150186 7.477029 2.731972 1.663701 4.625111 42 H 6.472385 7.755082 2.794822 2.227531 4.743248 11 12 13 14 15 11 C 0.000000 12 C 2.706063 0.000000 13 C 5.658289 6.613539 0.000000 14 C 6.399269 7.653284 1.397844 0.000000 15 C 6.216012 6.606212 1.398529 2.388306 0.000000 16 C 7.482910 8.535316 2.432685 1.390008 2.766999 17 C 7.325545 7.605047 2.434412 2.770014 1.389362 18 C 7.898164 8.514494 2.815748 2.406878 2.404684 19 H 6.351052 7.953286 2.145218 1.084492 3.373979 20 H 6.013438 6.040306 2.147350 3.375255 1.085493 21 H 8.184011 9.407415 3.410365 2.148579 3.850551 22 H 7.923529 7.854001 3.411874 3.853564 2.148293 23 H 8.848837 9.370350 3.898968 3.390050 3.388066 24 H 3.194512 1.092828 6.797387 7.949183 6.762991 25 H 3.637929 1.087390 6.981229 8.023359 6.776926 26 C 1.534466 2.451183 7.081170 7.899440 7.539899 27 C 2.480442 1.533306 7.537798 8.434669 7.736371 28 H 6.611352 6.512134 6.248005 6.341786 5.909792 29 H 3.940867 2.650487 6.774107 7.539437 6.581977 30 H 3.688826 4.624449 2.715315 3.294311 3.075136 31 H 2.173996 3.422804 7.817726 8.510768 8.381499 32 H 2.158864 2.764410 7.263819 8.179861 7.726360 33 H 2.805349 2.167365 7.765096 8.540448 7.956688 34 H 1.091923 3.332217 5.776752 6.315905 6.388261 35 H 1.086026 3.527159 5.235823 5.950486 5.973911 36 H 5.888783 5.067223 7.354970 7.811557 7.003158 37 H 5.758726 6.344085 3.949055 3.879933 3.878590 38 H 3.446096 2.178853 8.518735 9.464472 8.673561 39 O 5.075471 5.706930 2.837491 4.081162 3.208238 40 H 6.005065 6.639377 3.064376 4.192870 3.395191 41 O 5.278285 6.982058 2.784426 3.142016 4.041758 42 H 4.929171 6.896618 3.589682 3.879015 4.861443 16 17 18 19 20 16 C 0.000000 17 C 2.400617 0.000000 18 C 1.388988 1.388846 0.000000 19 H 2.142353 3.854435 3.385711 0.000000 20 H 3.852438 2.140404 3.383555 4.275349 0.000000 21 H 1.083576 3.383364 2.145642 2.466117 4.935985 22 H 3.384028 1.083566 2.146527 4.937980 2.463052 23 H 2.148794 2.148362 1.083222 4.280675 4.278304 24 H 8.898680 7.851019 8.856082 8.257673 6.075822 25 H 8.765146 7.633998 8.589621 8.435706 6.171775 26 C 8.983213 8.666539 9.331895 7.863217 7.200678 27 C 9.375824 8.749021 9.519718 8.570435 7.292868 28 H 6.129937 5.679334 5.793469 6.902013 6.172988 29 H 8.064217 7.171755 7.894098 7.959202 6.251913 30 H 4.045024 3.867764 4.292838 3.676797 3.316147 31 H 9.598531 9.482900 10.045586 8.366933 8.126886 32 H 9.340362 8.943299 9.686010 8.136037 7.297066 33 H 9.383937 8.852518 9.527999 8.674330 7.612017 34 H 7.306898 7.369369 7.786220 6.213545 6.341153 35 H 7.151125 7.170371 7.692956 5.786447 5.827272 36 H 7.935169 7.136038 7.608376 8.327208 6.916185 37 H 3.766626 3.765485 3.706968 4.432926 4.426981 38 H 10.418638 9.701361 10.527919 9.604679 8.155595 39 O 5.222277 4.569579 5.424485 4.386280 2.804277 40 H 5.264291 4.651405 5.457552 4.495065 3.065249 41 O 4.508118 5.179255 5.371369 2.729284 4.362776 42 H 5.253244 6.019190 6.184379 3.314183 5.134761 21 22 23 24 25 21 H 0.000000 22 H 4.280264 0.000000 23 H 2.474319 2.475277 0.000000 24 H 9.822501 8.071746 9.750318 0.000000 25 H 9.651580 7.748262 9.362807 1.754061 0.000000 26 C 9.707158 9.176851 10.273198 2.792813 3.435089 27 C 10.154059 9.099311 10.386408 2.164663 2.222930 28 H 6.548193 5.775923 5.975402 7.411994 6.122804 29 H 8.819233 7.313722 8.537330 3.656979 2.104072 30 H 4.823038 4.554013 5.188028 5.169651 4.927991 31 H 10.241817 10.045225 10.975825 3.819754 4.314458 32 H 10.109730 9.445404 10.670207 2.663021 3.814468 33 H 10.098407 9.200223 10.332515 3.061824 2.499673 34 H 7.906690 8.006727 8.680530 4.042313 4.085082 35 H 7.833249 7.862245 8.697022 3.776308 4.505927 36 H 8.526084 7.153878 7.974879 6.038611 4.446516 37 H 4.251708 4.247603 4.155244 7.074177 6.303297 38 H 11.216497 10.001109 11.393328 2.448954 2.662547 39 O 6.169192 5.162902 6.470628 5.438635 6.280004 40 H 6.178709 5.228653 6.469033 6.324159 7.188386 41 O 5.100137 6.131490 6.417782 6.983462 7.709430 42 H 5.768252 6.975244 7.226597 6.905693 7.716717 26 27 28 29 30 26 C 0.000000 27 C 1.531594 0.000000 28 H 7.592142 7.090784 0.000000 29 H 4.195560 3.157271 4.265232 0.000000 30 H 5.118062 5.358791 4.295001 4.290204 0.000000 31 H 1.089312 2.185520 8.069907 4.815041 5.791478 32 H 1.092221 2.154753 8.442813 4.978920 5.627832 33 H 2.161746 1.093528 6.484968 2.651356 5.343237 34 H 2.191655 2.933378 6.042020 3.817415 3.537222 35 H 2.238144 3.432859 7.196048 4.906520 3.720278 36 H 6.411626 5.509788 2.474174 2.443101 4.948604 37 H 7.084076 7.033024 2.478802 4.940379 2.481657 38 H 2.187516 1.089632 7.999466 3.883293 6.416014 39 O 6.131554 6.699555 8.003628 6.940914 3.997203 40 H 7.054187 7.646079 8.682984 7.851509 4.745952 41 O 6.583777 7.544139 8.282373 7.894387 4.111263 42 H 6.168660 7.275377 8.597016 7.940284 4.404798 31 32 33 34 35 31 H 0.000000 32 H 1.759253 0.000000 33 H 2.467556 3.053683 0.000000 34 H 2.432951 3.057623 2.842939 0.000000 35 H 2.749297 2.449279 3.868444 1.761089 0.000000 36 H 6.878259 7.289430 4.795298 5.441403 6.755556 37 H 7.632357 7.780885 6.696820 5.287193 5.988595 38 H 2.608501 2.458958 1.761513 3.944850 4.302304 39 O 7.001611 5.889804 7.307180 5.705097 4.477309 40 H 7.906481 6.765635 8.266117 6.618310 5.352896 41 O 7.137051 6.518953 7.960207 5.554981 4.404276 42 H 6.613578 6.080817 7.700831 5.198120 3.959894 36 37 38 39 40 36 H 0.000000 37 H 4.285590 0.000000 38 H 6.223860 8.075712 0.000000 39 O 8.327065 6.106653 7.465105 0.000000 40 H 9.148827 6.686315 8.390164 0.959959 0.000000 41 O 9.020996 6.023604 8.438766 2.686888 2.814039 42 H 9.192705 6.425798 8.142338 3.241832 3.485137 41 42 41 O 0.000000 42 H 0.959553 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3608814 0.1903415 0.1395295 Leave Link 202 at Wed Feb 28 17:47:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1984.0160200550 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030512500 Hartrees. Nuclear repulsion after empirical dispersion term = 1984.0129688050 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3632 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 402.060 Ang**2 GePol: Cavity volume = 505.662 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154046755 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1983.9975641295 Hartrees. Leave Link 301 at Wed Feb 28 17:47:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43834 LenP2D= 94337. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.16D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 17:47:15 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 17:47:16 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000039 0.000026 -0.000019 Rot= 1.000000 -0.000001 0.000007 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46537279172 Leave Link 401 at Wed Feb 28 17:47:25 2018, MaxMem= 3087007744 cpu: 100.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 8.58D-15 for 1920 1354. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-12 for 1826 1770. E= -1478.98457069175 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98457069175 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.34D-03 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 E= -1478.98459462925 Delta-E= -0.000023937499 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98459462925 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-07 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-01 0.108D+01 Coeff: -0.773D-01 0.108D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.32D-04 DE=-2.39D-05 OVMax= 3.51D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.12D+00 E= -1478.98459552572 Delta-E= -0.000000896470 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98459552572 IErMin= 2 ErrMin= 1.84D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 6.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-01 0.533D+00 0.531D+00 Coeff: -0.641D-01 0.533D+00 0.531D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.75D-04 DE=-8.96D-07 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.13D+00 7.94D-01 E= -1478.98459597972 Delta-E= -0.000000454002 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98459597972 IErMin= 4 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-02 0.123D-01 0.189D+00 0.809D+00 Coeff: -0.988D-02 0.123D-01 0.189D+00 0.809D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=2.24D-05 DE=-4.54D-07 OVMax= 6.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 1.00D+00 1.13D+00 8.82D-01 9.51D-01 E= -1478.98459601365 Delta-E= -0.000000033924 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98459601365 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 3.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.468D-01 0.350D-01 0.374D+00 0.636D+00 Coeff: 0.150D-02-0.468D-01 0.350D-01 0.374D+00 0.636D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.60D-05 DE=-3.39D-08 OVMax= 2.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.13D+00 9.08D-01 1.07D+00 9.01D-01 E= -1478.98459601943 Delta-E= -0.000000005785 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98459601943 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.202D-01-0.393D-02 0.681D-01 0.246D+00 0.709D+00 Coeff: 0.154D-02-0.202D-01-0.393D-02 0.681D-01 0.246D+00 0.709D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=3.31D-06 DE=-5.78D-09 OVMax= 8.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.64D-08 CP: 1.00D+00 1.13D+00 9.14D-01 1.08D+00 9.95D-01 CP: 9.92D-01 E= -1478.98459601968 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98459601968 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D-03-0.198D-02-0.621D-02-0.234D-01 0.162D-01 0.292D+00 Coeff-Com: 0.723D+00 Coeff: 0.438D-03-0.198D-02-0.621D-02-0.234D-01 0.162D-01 0.292D+00 Coeff: 0.723D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=3.08D-06 DE=-2.52D-10 OVMax= 4.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.13D+00 9.15D-01 1.10D+00 1.02D+00 CP: 1.13D+00 1.03D+00 E= -1478.98459601975 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98459601975 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 6.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-04 0.254D-02-0.205D-02-0.224D-01-0.337D-01 0.150D-01 Coeff-Com: 0.339D+00 0.702D+00 Coeff: -0.522D-04 0.254D-02-0.205D-02-0.224D-01-0.337D-01 0.150D-01 Coeff: 0.339D+00 0.702D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=5.57D-07 DE=-6.59D-11 OVMax= 1.55D-06 Error on total polarization charges = 0.00870 SCF Done: E(RM062X) = -1478.98459602 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0036 KE= 1.473690557630D+03 PE=-7.448259265537D+03 EE= 2.511586547758D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.67 (included in total energy above) Leave Link 502 at Wed Feb 28 18:02:28 2018, MaxMem= 3087007744 cpu: 10765.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:02:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50121015D+02 Leave Link 801 at Wed Feb 28 18:02:28 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:02:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:02:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:02:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:02:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43834 LenP2D= 94337. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 365 Leave Link 701 at Wed Feb 28 18:02:53 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:02:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:07:17 2018, MaxMem= 3087007744 cpu: 3162.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.06948017D+00-1.00959299D+00 2.73140951D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001440841 0.001019011 -0.000639074 2 6 -0.000405990 0.000119170 -0.000183202 3 6 -0.000285693 0.000127393 -0.000351642 4 6 -0.000264712 -0.000003342 0.000085745 5 6 -0.000035441 0.000025760 -0.000341146 6 6 -0.000032938 -0.000079603 0.000090509 7 6 0.000089794 -0.000066751 -0.000104782 8 8 0.000736170 -0.000191894 0.000678326 9 14 0.001158850 -0.000472524 0.000516762 10 1 0.000052430 0.000052998 0.000003088 11 6 -0.000640185 0.000569580 -0.000678325 12 6 -0.000319569 -0.000043761 0.000126950 13 6 0.000215585 -0.000081965 0.000055059 14 6 0.000135549 -0.000045050 -0.000011913 15 6 0.000139132 -0.000037804 0.000038790 16 6 -0.000011178 0.000035830 -0.000079693 17 6 -0.000013644 0.000043080 -0.000032391 18 6 -0.000085335 0.000077813 -0.000091314 19 1 0.000016791 -0.000006862 -0.000000435 20 1 0.000017673 -0.000006633 0.000007864 21 1 -0.000005178 0.000005231 -0.000010278 22 1 -0.000005636 0.000006000 -0.000003145 23 1 -0.000016251 0.000011233 -0.000011917 24 1 -0.000002590 -0.000027723 -0.000007243 25 1 -0.000033262 0.000011976 0.000005779 26 6 -0.000233595 0.000033170 0.000095884 27 6 -0.000415451 -0.000213959 0.000612331 28 1 0.000023935 -0.000011127 -0.000009322 29 1 -0.000029751 0.000015725 -0.000039058 30 1 -0.000029438 -0.000004018 0.000025780 31 1 -0.000039796 -0.000001967 0.000030371 32 1 0.000042704 -0.000008632 0.000001776 33 1 -0.000090418 -0.000009792 0.000060835 34 1 -0.000134476 0.000067754 -0.000094680 35 1 -0.000003611 0.000093154 -0.000101009 36 1 0.000005730 0.000001906 -0.000044046 37 1 0.000004278 -0.000012932 0.000019559 38 1 -0.000015376 -0.000046600 0.000094310 39 8 0.000925538 -0.000427673 0.000154207 40 1 0.000070724 -0.000020045 0.000005940 41 8 0.000892440 -0.000471442 0.000120229 42 1 0.000063032 -0.000024687 0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440841 RMS 0.000300392 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:07:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 300 Point Number: 39 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.957211 -0.352177 -1.072596 2 6 1.847317 -0.450483 0.723400 3 6 3.014365 -0.543057 1.485234 4 6 0.602583 -0.466906 1.352462 5 6 2.934340 -0.634741 2.866294 6 6 0.535577 -0.547557 2.735643 7 6 1.695286 -0.628243 3.492651 8 8 -0.637998 -0.488116 -1.346003 9 14 -1.932738 0.397997 -1.426862 10 1 1.215530 0.699819 -1.584083 11 6 1.765073 -1.950183 -1.916879 12 6 3.697349 -0.086631 -1.575904 13 6 -2.569197 0.965524 0.257745 14 6 -3.509681 0.225638 0.980259 15 6 -2.034195 2.100704 0.875016 16 6 -3.895090 0.595566 2.263511 17 6 -2.411098 2.479576 2.157485 18 6 -3.343363 1.723906 2.856583 19 1 -3.953170 -0.651976 0.522838 20 1 -1.307913 2.701620 0.336769 21 1 -4.629317 0.007220 2.800999 22 1 -1.980802 3.364323 2.611559 23 1 -3.642887 2.016444 3.855621 24 1 3.654010 0.570707 -2.447857 25 1 4.305275 0.414837 -0.826657 26 6 3.041849 -2.137709 -2.747099 27 6 4.198276 -1.474461 -1.993072 28 1 1.636213 -0.689739 4.571931 29 1 3.989938 -0.547288 1.017793 30 1 -0.289728 -0.428242 0.741865 31 1 3.230547 -3.194515 -2.931908 32 1 2.918264 -1.651620 -3.717353 33 1 4.448628 -2.064888 -1.107338 34 1 1.677205 -2.698254 -1.126332 35 1 0.830148 -1.936453 -2.469310 36 1 3.841956 -0.706108 3.451231 37 1 -0.434176 -0.545160 3.216555 38 1 5.096942 -1.401764 -2.604965 39 8 -1.643669 1.791266 -2.294294 40 1 -2.425372 2.312619 -2.490900 41 8 -3.260236 -0.346029 -2.099228 42 1 -3.040309 -1.115044 -2.629314 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.34539 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. Point Number 40 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:07:20 2018, MaxMem= 3087007744 cpu: 6.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.953993 -0.349957 -1.074017 2 6 0 1.844929 -0.449802 0.722312 3 6 0 3.012694 -0.542323 1.483157 4 6 0 0.601025 -0.466940 1.352985 5 6 0 2.934151 -0.634593 2.864284 6 6 0 0.535398 -0.548030 2.736192 7 6 0 1.695830 -0.628633 3.492043 8 8 0 -0.634791 -0.488937 -1.343033 9 14 0 -1.929816 0.396817 -1.425568 10 1 0 1.217519 0.705727 -1.584949 11 6 0 1.761374 -1.946745 -1.920899 12 6 0 3.695425 -0.086862 -1.575163 13 6 0 -2.567929 0.965052 0.258064 14 6 0 -3.508886 0.225378 0.980179 15 6 0 -2.033377 2.100485 0.875245 16 6 0 -3.895157 0.595776 2.263037 17 6 0 -2.411178 2.479828 2.157300 18 6 0 -3.343865 1.724358 2.856046 19 1 0 -3.951983 -0.652453 0.522797 20 1 0 -1.306659 2.701160 0.337317 21 1 0 -4.629690 0.007586 2.800274 22 1 0 -1.981202 3.364743 2.611342 23 1 0 -3.644037 2.017233 3.854789 24 1 0 3.653760 0.568814 -2.448491 25 1 0 4.302886 0.415663 -0.826258 26 6 0 3.040565 -2.137508 -2.746521 27 6 0 4.195794 -1.475668 -1.989471 28 1 0 1.637919 -0.690522 4.571365 29 1 0 3.987871 -0.546175 1.014978 30 1 0 -0.291936 -0.428535 0.743570 31 1 0 3.227854 -3.194845 -2.929732 32 1 0 2.921135 -1.652074 -3.717651 33 1 0 4.442475 -2.065834 -1.102508 34 1 0 1.667801 -2.694976 -1.131211 35 1 0 0.828691 -1.930161 -2.476889 36 1 0 3.842453 -0.705982 3.448157 37 1 0 -0.433927 -0.546075 3.217981 38 1 0 5.096436 -1.404969 -2.598703 39 8 0 -1.639593 1.789389 -2.293614 40 1 0 -2.420721 2.311457 -2.490552 41 8 0 -3.256305 -0.348098 -2.098700 42 1 0 -3.035845 -1.116804 -2.629005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802404 0.000000 3 C 2.774345 1.396825 0.000000 4 C 2.781105 1.394754 2.416356 0.000000 5 C 4.068407 2.410103 1.386432 2.784889 0.000000 6 C 4.070545 2.404212 2.776171 1.387135 2.403730 7 C 4.581835 2.779501 2.403582 2.408384 1.388365 8 O 2.606432 3.227413 4.614580 2.965845 5.519065 9 Si 3.970545 4.424800 5.811288 3.856370 6.566948 10 H 1.384887 2.655624 3.767433 3.222835 4.953680 11 C 1.817703 3.038813 3.889190 3.775520 5.098541 12 C 1.831107 2.972280 3.166526 4.277128 4.537426 13 C 4.894023 4.657323 5.909009 3.645782 6.294770 14 C 5.864620 5.402379 6.585845 4.184454 6.767726 15 C 5.069853 4.644202 5.728598 3.709445 6.009431 16 C 6.800212 6.034538 7.044280 4.708844 6.965253 17 C 6.124035 5.362497 6.245499 4.289957 6.226715 18 C 6.914873 6.016924 6.886836 4.756379 6.706579 19 H 6.125509 5.803884 7.031440 4.631793 7.273357 20 H 4.683270 4.473174 5.521770 3.835061 5.957959 21 H 7.647407 6.815264 7.774524 5.447954 7.591322 22 H 6.547260 5.723501 6.440261 4.788857 6.341873 23 H 7.825257 6.784352 7.515853 5.518215 7.161413 24 H 2.371187 3.789913 4.135631 4.984295 5.494688 25 H 2.482913 3.031278 2.813491 4.385414 4.073889 26 C 2.678293 4.038651 4.520572 5.054514 5.809579 27 C 2.670385 3.732657 3.785498 5.011178 5.085084 28 H 5.664470 3.862125 3.383637 3.388673 2.144172 29 H 2.922168 2.164981 1.081747 3.404593 2.130276 30 H 2.890327 2.137077 3.388292 1.081777 3.866203 31 H 3.627642 4.773381 5.153227 5.716936 6.341275 32 H 3.101560 4.724082 5.318678 5.700772 6.660128 33 H 3.022844 3.562130 3.324308 4.831423 4.478720 34 H 2.363110 2.916801 3.643840 3.503339 4.670417 35 H 2.394034 3.668663 4.730532 4.106189 5.885540 36 H 4.913562 3.389095 2.139278 3.867007 1.082136 37 H 4.915472 3.380950 3.858604 2.134385 3.387755 38 H 3.648653 4.744869 4.663445 6.058420 5.925637 39 O 4.356384 5.123640 6.429982 4.838293 7.307444 40 H 5.312986 6.011890 7.311390 5.623452 8.125769 41 O 5.310102 5.830184 7.222726 5.177571 7.939460 42 H 5.282473 5.958034 7.336534 5.431887 8.127090 6 7 8 9 10 6 C 0.000000 7 C 1.387231 0.000000 8 O 4.244162 5.369289 0.000000 9 Si 4.928516 6.195140 1.571133 0.000000 10 H 4.550764 5.271162 2.217386 3.166472 0.000000 11 C 5.014770 5.571504 2.863694 4.400286 2.728414 12 C 5.365280 5.474347 4.355034 5.647978 2.601597 13 C 4.249844 5.583735 2.900796 1.888040 4.218242 14 C 4.476380 5.841906 3.764037 2.882789 5.399030 15 C 4.132356 5.310622 3.685363 2.864777 4.308855 16 C 4.600216 5.853953 4.980996 4.184251 6.399886 17 C 4.264429 5.320863 4.921528 4.172240 5.506297 18 C 4.497421 5.598177 5.465347 4.700438 6.447191 19 H 5.004659 6.380813 3.809438 2.997708 5.745520 20 H 4.439033 5.482222 3.667655 2.967504 3.748111 21 H 5.195281 6.394960 5.776914 5.029768 7.342168 22 H 4.653886 5.499386 5.683374 5.010775 5.908556 23 H 5.029862 5.970459 6.507979 5.783292 7.412525 24 H 6.152436 6.368463 4.553300 5.679108 2.588381 25 H 5.273872 5.151216 5.046386 6.261477 3.190491 26 C 6.233976 6.557797 4.265655 5.733447 3.571657 27 C 6.049041 6.083936 4.972532 6.430185 3.713791 28 H 2.145627 1.082645 6.339239 7.062170 6.326646 29 H 3.857739 3.375812 5.189653 6.470280 4.000216 30 H 2.160857 3.397846 2.115445 2.840601 2.997833 31 H 6.808645 7.083201 4.975900 6.462515 4.589591 32 H 6.968698 7.384341 4.431288 5.743111 3.606930 33 H 5.683713 5.542518 5.321944 6.839233 4.279560 34 H 4.566017 5.064093 3.195842 4.752755 3.460261 35 H 5.401159 6.170418 2.346175 3.758918 2.809742 36 H 3.386511 2.148465 6.561123 7.634688 5.849389 37 H 1.082458 2.148904 4.565792 4.968831 5.230910 38 H 7.070963 7.018832 5.938248 7.347850 4.530864 39 O 5.957606 7.102515 2.665333 1.666430 3.136818 40 H 6.650877 7.834639 3.514051 2.245223 4.078638 41 O 6.147614 7.473871 2.731886 1.663604 4.624888 42 H 6.470133 7.752051 2.795175 2.227691 4.743709 11 12 13 14 15 11 C 0.000000 12 C 2.705411 0.000000 13 C 5.654141 6.610359 0.000000 14 C 6.396093 7.650448 1.397844 0.000000 15 C 6.212779 6.603648 1.398523 2.388339 0.000000 16 C 7.481047 8.533153 2.432656 1.390009 2.767009 17 C 7.323691 7.603275 2.434382 2.770040 1.389352 18 C 7.896813 8.512799 2.815694 2.406876 2.404667 19 H 6.347384 7.950106 2.145230 1.084491 3.374009 20 H 6.009607 6.037507 2.147360 3.375288 1.085494 21 H 8.182578 9.405366 3.410342 2.148577 3.850558 22 H 7.922120 7.852674 3.411844 3.853586 2.148279 23 H 8.848173 9.369061 3.898913 3.390043 3.388043 24 H 3.191789 1.092863 6.796459 7.948410 6.762896 25 H 3.638474 1.087381 6.977512 8.020174 6.773623 26 C 1.534397 2.450729 7.078744 7.897268 7.538082 27 C 2.480528 1.533232 7.533690 8.430567 7.732919 28 H 6.613836 6.509804 6.247772 6.342325 5.910114 29 H 3.941860 2.646757 6.770173 7.536436 6.578736 30 H 3.690588 4.625183 2.712553 3.291253 3.073417 31 H 2.173951 3.422431 7.813955 8.506997 8.378480 32 H 2.158749 2.763995 7.265362 8.181662 7.728103 33 H 2.805752 2.167444 7.757782 8.532958 7.950244 34 H 1.091885 3.333258 5.767781 6.307497 6.381303 35 H 1.085955 3.525482 5.234430 5.950818 5.972800 36 H 5.890429 5.063465 7.352690 7.810284 7.001537 37 H 5.761016 6.343237 3.949504 3.880499 3.879554 38 H 3.446096 2.178961 8.515903 9.461395 8.671260 39 O 5.065984 5.700782 2.837675 4.081435 3.208351 40 H 5.995557 6.633033 3.064207 4.193066 3.394574 41 O 5.269192 6.976309 2.784342 3.142000 4.041714 42 H 4.919708 6.890672 3.590019 3.879617 4.861652 16 17 18 19 20 16 C 0.000000 17 C 2.400630 0.000000 18 C 1.388985 1.388843 0.000000 19 H 2.142367 3.854460 3.385718 0.000000 20 H 3.852448 2.140395 3.383541 4.275378 0.000000 21 H 1.083573 3.383369 2.145637 2.466138 4.935994 22 H 3.384038 1.083562 2.146530 4.938001 2.463035 23 H 2.148785 2.148349 1.083220 4.280680 4.278283 24 H 8.898616 7.851672 8.856644 8.256353 6.075638 25 H 8.762653 7.631583 8.587482 8.432300 6.168014 26 C 8.981690 8.665377 9.330794 7.860634 7.198689 27 C 9.372203 8.746070 9.516599 8.565947 7.289500 28 H 6.131710 5.681023 5.795873 6.902127 6.172618 29 H 8.062495 7.170037 7.892985 7.955804 6.247916 30 H 4.042424 3.866315 4.290894 3.673530 3.315070 31 H 9.595360 9.480427 10.042971 8.362642 8.123933 32 H 9.342552 8.945458 9.688344 8.137591 7.298468 33 H 9.376948 8.846578 9.521701 8.666382 7.605909 34 H 7.300443 7.364168 7.781100 6.204000 6.334213 35 H 7.152761 7.170806 7.694539 5.786666 5.824826 36 H 7.935345 7.136078 7.609226 8.325493 6.913704 37 H 3.767739 3.767049 3.708585 4.433063 4.427688 38 H 10.415768 9.699252 10.525476 9.601246 8.153534 39 O 5.222580 4.569758 5.424737 4.386561 2.804277 40 H 5.264421 4.650910 5.457379 4.495531 3.064285 41 O 4.508189 5.179279 5.371428 2.729257 4.362713 42 H 5.253896 6.019525 6.184890 3.314934 5.134783 21 22 23 24 25 21 H 0.000000 22 H 4.280267 0.000000 23 H 2.474307 2.475270 0.000000 24 H 9.822426 8.072913 9.751261 0.000000 25 H 9.649309 7.746220 9.361133 1.753984 0.000000 26 C 9.705729 9.176035 10.272443 2.790880 3.435047 27 C 10.150412 9.096831 10.383578 2.164350 2.222985 28 H 6.550346 5.777967 5.978669 7.411338 6.120460 29 H 8.817953 7.312557 8.537073 3.653827 2.101075 30 H 4.820408 4.553146 5.186332 5.172280 4.928430 31 H 10.238629 10.043204 10.973531 3.818130 4.314633 32 H 10.112011 9.447619 10.672729 2.660799 3.813781 33 H 10.091330 9.194970 10.326563 3.061881 2.500725 34 H 7.900557 8.002631 8.676447 4.041235 4.088121 35 H 7.835639 7.862671 8.699274 3.771830 4.505275 36 H 8.526790 7.154441 7.976766 6.035824 4.443052 37 H 4.252698 4.249302 4.157028 7.075385 6.302238 38 H 11.213464 9.999384 11.391001 2.449428 2.661951 39 O 6.169538 5.163044 6.470901 5.434462 6.273222 40 H 6.179013 5.227993 6.468880 6.319643 7.181281 41 O 5.100259 6.131522 6.417877 6.979404 7.703493 42 H 5.769027 6.975512 7.227148 6.901065 7.710727 26 27 28 29 30 26 C 0.000000 27 C 1.531572 0.000000 28 H 7.590300 7.085460 0.000000 29 H 4.192686 3.151810 4.265091 0.000000 30 H 5.119267 5.357772 4.294764 4.290018 0.000000 31 H 1.089314 2.185536 8.066349 4.811842 5.790902 32 H 1.092247 2.154642 8.442690 4.975814 5.632350 33 H 2.161774 1.093549 6.476871 2.645710 5.338858 34 H 2.191912 2.934973 6.044675 3.821806 3.534421 35 H 2.237875 3.432423 7.202044 4.908053 3.725862 36 H 6.408302 5.503187 2.474228 2.442754 4.948227 37 H 7.083788 7.029652 2.478923 4.940195 2.481267 38 H 2.187480 1.089641 7.992600 3.876227 6.415510 39 O 6.126136 6.693643 8.001249 6.933253 3.994979 40 H 7.048721 7.640136 8.680732 7.843779 4.743293 41 O 6.578164 7.537714 8.280124 7.887478 4.107609 42 H 6.162662 7.268727 8.594831 7.933273 4.401933 31 32 33 34 35 31 H 0.000000 32 H 1.759272 0.000000 33 H 2.467532 3.053628 0.000000 34 H 2.432758 3.057477 2.845251 0.000000 35 H 2.749632 2.448499 3.868690 1.760653 0.000000 36 H 6.873838 7.286476 4.787252 5.445716 6.759257 37 H 7.630137 7.783487 6.689962 5.286824 5.995118 38 H 2.608608 2.458667 1.761535 3.946288 4.301664 39 O 6.995662 5.888276 7.298838 5.692062 4.467782 40 H 7.900547 6.763932 8.257772 6.605164 5.343238 41 O 7.130141 6.517831 7.950737 5.539918 4.396947 42 H 6.606256 6.079249 7.691301 5.182500 3.952129 36 37 38 39 40 36 H 0.000000 37 H 4.285555 0.000000 38 H 6.214948 8.071953 0.000000 39 O 8.321518 6.106203 7.461307 0.000000 40 H 9.143334 6.685820 8.386368 0.959948 0.000000 41 O 9.015990 6.022633 8.434172 2.687117 2.815134 42 H 9.187582 6.425182 8.137441 3.241599 3.485759 41 42 41 O 0.000000 42 H 0.959550 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3611380 0.1905240 0.1396629 Leave Link 202 at Wed Feb 28 18:07:21 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1984.5957974519 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030525037 Hartrees. Nuclear repulsion after empirical dispersion term = 1984.5927449482 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3628 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 401.888 Ang**2 GePol: Cavity volume = 505.499 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0154008699 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1984.5773440783 Hartrees. Leave Link 301 at Wed Feb 28 18:07:21 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43846 LenP2D= 94362. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.16D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 18:07:24 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:07:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000037 0.000025 -0.000018 Rot= 1.000000 0.000000 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46531395629 Leave Link 401 at Wed Feb 28 18:07:32 2018, MaxMem= 3087007744 cpu: 95.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 7.73D-15 for 2554 2255. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 9.28D-13 for 1816 1767. E= -1478.98466476653 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98466476653 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.31D-03 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -1478.98468857720 Delta-E= -0.000023810676 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98468857720 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 1.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-01 0.108D+01 Coeff: -0.773D-01 0.108D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=2.29D-04 DE=-2.38D-05 OVMax= 3.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-06 CP: 1.00D+00 1.12D+00 E= -1478.98468946556 Delta-E= -0.000000888358 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98468946556 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 6.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-01 0.534D+00 0.530D+00 Coeff: -0.639D-01 0.534D+00 0.530D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.76D-04 DE=-8.88D-07 OVMax= 2.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 1.13D+00 7.95D-01 E= -1478.98468991740 Delta-E= -0.000000451834 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98468991740 IErMin= 4 ErrMin= 4.86D-06 ErrMax= 4.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-02 0.101D-01 0.188D+00 0.812D+00 Coeff: -0.961D-02 0.101D-01 0.188D+00 0.812D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=2.22D-05 DE=-4.52D-07 OVMax= 6.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 1.13D+00 8.86D-01 9.54D-01 E= -1478.98468995160 Delta-E= -0.000000034202 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98468995160 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.475D-01 0.347D-01 0.374D+00 0.637D+00 Coeff: 0.157D-02-0.475D-01 0.347D-01 0.374D+00 0.637D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.62D-05 DE=-3.42D-08 OVMax= 2.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.13D+00 9.12D-01 1.07D+00 9.05D-01 E= -1478.98468995714 Delta-E= -0.000000005545 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98468995714 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 5.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.202D-01-0.443D-02 0.658D-01 0.246D+00 0.712D+00 Coeff: 0.155D-02-0.202D-01-0.443D-02 0.658D-01 0.246D+00 0.712D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=3.35D-06 DE=-5.55D-09 OVMax= 8.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.65D-08 CP: 1.00D+00 1.13D+00 9.17D-01 1.08D+00 9.98D-01 CP: 9.88D-01 E= -1478.98468995754 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98468995754 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.173D-02-0.648D-02-0.252D-01 0.146D-01 0.293D+00 Coeff-Com: 0.726D+00 Coeff: 0.429D-03-0.173D-02-0.648D-02-0.252D-01 0.146D-01 0.293D+00 Coeff: 0.726D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=3.16D-06 DE=-4.01D-10 OVMax= 4.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.13D+00 9.18D-01 1.10D+00 1.02D+00 CP: 1.13D+00 1.03D+00 E= -1478.98468995765 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98468995765 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 6.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-04 0.267D-02-0.212D-02-0.230D-01-0.345D-01 0.156D-01 Coeff-Com: 0.342D+00 0.700D+00 Coeff: -0.589D-04 0.267D-02-0.212D-02-0.230D-01-0.345D-01 0.156D-01 Coeff: 0.342D+00 0.700D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=5.49D-07 DE=-1.03D-10 OVMax= 1.58D-06 Error on total polarization charges = 0.00870 SCF Done: E(RM062X) = -1478.98468996 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0036 KE= 1.473690441423D+03 PE=-7.449417472714D+03 EE= 2.512164997255D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.66 (included in total energy above) Leave Link 502 at Wed Feb 28 18:22:42 2018, MaxMem= 3087007744 cpu: 10846.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:22:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50009105D+02 Leave Link 801 at Wed Feb 28 18:22:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:22:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:22:42 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:22:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:22:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43846 LenP2D= 94362. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Wed Feb 28 18:23:06 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:23:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:27:30 2018, MaxMem= 3087007744 cpu: 3155.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.04849661D+00-1.00295497D+00 2.68629088D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001462243 0.000949329 -0.000629774 2 6 -0.000409883 0.000114420 -0.000184921 3 6 -0.000287432 0.000124074 -0.000357533 4 6 -0.000265227 -0.000008551 0.000091506 5 6 -0.000030031 0.000025725 -0.000347268 6 6 -0.000027597 -0.000082112 0.000095858 7 6 0.000098836 -0.000066300 -0.000104774 8 8 0.000746742 -0.000180424 0.000676102 9 14 0.001165173 -0.000460558 0.000515728 10 1 0.000028070 0.000097182 -0.000015769 11 6 -0.000624818 0.000575162 -0.000690419 12 6 -0.000334201 -0.000034782 0.000121176 13 6 0.000218184 -0.000079906 0.000054020 14 6 0.000136646 -0.000043599 -0.000014607 15 6 0.000140757 -0.000035920 0.000039909 16 6 -0.000011315 0.000035988 -0.000082677 17 6 -0.000013393 0.000043293 -0.000031502 18 6 -0.000085889 0.000077282 -0.000092254 19 1 0.000016791 -0.000006517 -0.000000707 20 1 0.000017683 -0.000006386 0.000008211 21 1 -0.000005156 0.000005189 -0.000010665 22 1 -0.000005598 0.000005822 -0.000002955 23 1 -0.000016139 0.000010877 -0.000012187 24 1 -0.000005023 -0.000029895 -0.000005175 25 1 -0.000034433 0.000014079 0.000004466 26 6 -0.000221298 0.000035704 0.000094775 27 6 -0.000421303 -0.000200107 0.000621960 28 1 0.000025001 -0.000010703 -0.000009510 29 1 -0.000030120 0.000015127 -0.000039569 30 1 -0.000029385 -0.000004617 0.000027146 31 1 -0.000038995 -0.000004750 0.000030897 32 1 0.000042038 -0.000016128 0.000014789 33 1 -0.000090905 -0.000006652 0.000060038 34 1 -0.000139581 0.000052953 -0.000081739 35 1 -0.000001547 0.000090505 -0.000100939 36 1 0.000006115 0.000002077 -0.000044719 37 1 0.000005122 -0.000012997 0.000020229 38 1 -0.000015542 -0.000045776 0.000095741 39 8 0.000933206 -0.000428844 0.000158110 40 1 0.000060597 -0.000012136 0.000002900 41 8 0.000902519 -0.000470676 0.000123177 42 1 0.000063575 -0.000026450 0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462243 RMS 0.000300302 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:27:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 300 Point Number: 40 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.953993 -0.349957 -1.074017 2 6 1.844929 -0.449802 0.722312 3 6 3.012694 -0.542323 1.483157 4 6 0.601025 -0.466940 1.352985 5 6 2.934151 -0.634593 2.864284 6 6 0.535398 -0.548030 2.736192 7 6 1.695830 -0.628633 3.492043 8 8 -0.634791 -0.488937 -1.343033 9 14 -1.929816 0.396817 -1.425568 10 1 1.217519 0.705727 -1.584949 11 6 1.761374 -1.946745 -1.920899 12 6 3.695425 -0.086862 -1.575163 13 6 -2.567929 0.965052 0.258064 14 6 -3.508886 0.225378 0.980179 15 6 -2.033377 2.100485 0.875245 16 6 -3.895157 0.595776 2.263037 17 6 -2.411178 2.479828 2.157300 18 6 -3.343865 1.724358 2.856046 19 1 -3.951983 -0.652453 0.522797 20 1 -1.306659 2.701160 0.337317 21 1 -4.629690 0.007586 2.800274 22 1 -1.981202 3.364743 2.611342 23 1 -3.644037 2.017233 3.854789 24 1 3.653760 0.568814 -2.448491 25 1 4.302886 0.415663 -0.826258 26 6 3.040565 -2.137508 -2.746521 27 6 4.195794 -1.475668 -1.989471 28 1 1.637919 -0.690522 4.571365 29 1 3.987871 -0.546175 1.014978 30 1 -0.291936 -0.428535 0.743570 31 1 3.227854 -3.194845 -2.929732 32 1 2.921135 -1.652074 -3.717651 33 1 4.442475 -2.065834 -1.102508 34 1 1.667801 -2.694976 -1.131211 35 1 0.828691 -1.930161 -2.476889 36 1 3.842453 -0.705982 3.448157 37 1 -0.433927 -0.546075 3.217981 38 1 5.096436 -1.404969 -2.598703 39 8 -1.639593 1.789389 -2.293614 40 1 -2.420721 2.311457 -2.490552 41 8 -3.256305 -0.348098 -2.098700 42 1 -3.035845 -1.116804 -2.629005 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.45690 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. Point Number 41 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:27:30 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.950681 -0.347815 -1.075443 2 6 0 1.842525 -0.449158 0.721223 3 6 0 3.011025 -0.541612 1.481054 4 6 0 0.599475 -0.467003 1.353541 5 6 0 2.933994 -0.634440 2.862250 6 6 0 0.535253 -0.548512 2.736773 7 6 0 1.696423 -0.629014 3.491440 8 8 0 -0.631539 -0.489686 -1.340085 9 14 0 -1.926887 0.395672 -1.424283 10 1 0 1.219562 0.711883 -1.585866 11 6 0 1.757741 -1.943383 -1.924910 12 6 0 3.693412 -0.087061 -1.574434 13 6 0 -2.566654 0.964594 0.258377 14 6 0 -3.508088 0.225127 0.980083 15 6 0 -2.032557 2.100277 0.875477 16 6 0 -3.895223 0.595984 2.262548 17 6 0 -2.411257 2.480079 2.157120 18 6 0 -3.344366 1.724801 2.855506 19 1 0 -3.950798 -0.652913 0.522732 20 1 0 -1.305405 2.700719 0.337875 21 1 0 -4.630061 0.007945 2.799528 22 1 0 -1.981598 3.365154 2.611140 23 1 0 -3.645181 2.017999 3.853958 24 1 0 3.653334 0.566911 -2.449144 25 1 0 4.300389 0.416604 -0.825914 26 6 0 3.039355 -2.137346 -2.745881 27 6 0 4.193315 -1.476788 -1.985852 28 1 0 1.639698 -0.691272 4.570805 29 1 0 3.985797 -0.545101 1.012121 30 1 0 -0.294153 -0.428858 0.745338 31 1 0 3.225277 -3.195209 -2.927474 32 1 0 2.923973 -1.652642 -3.717839 33 1 0 4.436382 -2.066635 -1.097672 34 1 0 1.658278 -2.691818 -1.136078 35 1 0 0.827373 -1.923960 -2.484566 36 1 0 3.842993 -0.705838 3.445045 37 1 0 -0.433633 -0.546988 3.219457 38 1 0 5.095900 -1.408050 -2.592433 39 8 0 -1.635549 1.787553 -2.292933 40 1 0 -2.416124 2.310315 -2.490276 41 8 0 -3.252351 -0.350161 -2.098166 42 1 0 -3.031382 -1.118550 -2.628717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802770 0.000000 3 C 2.774449 1.396883 0.000000 4 C 2.782072 1.394746 2.416071 0.000000 5 C 4.068720 2.410317 1.386453 2.784640 0.000000 6 C 4.071450 2.404428 2.776027 1.387119 2.403558 7 C 4.582591 2.779891 2.403637 2.408351 1.388342 8 O 2.599619 3.220501 4.607581 2.961677 5.513039 9 Si 3.963583 4.418756 5.805382 3.852664 6.562291 10 H 1.384929 2.656833 3.766509 3.227134 4.953544 11 C 1.817871 3.040052 3.890537 3.777501 5.100372 12 C 1.831420 2.971016 3.163586 4.276662 4.534369 13 C 4.889561 4.653362 5.905430 3.643244 6.292392 14 C 5.861024 5.399141 6.583137 4.182175 6.766227 15 C 5.066106 4.641085 5.725733 3.707703 6.007710 16 C 6.797612 6.032393 7.042807 4.707287 6.965041 17 C 6.121515 5.360680 6.244103 4.289002 6.226488 18 C 6.912714 6.015405 6.885982 4.755395 6.707002 19 H 6.121658 5.800302 7.028353 4.629232 7.271454 20 H 4.679009 4.469692 5.518255 3.833355 5.955523 21 H 7.645138 6.813418 7.773454 5.446513 7.591543 22 H 6.545216 5.722297 6.439426 4.788415 6.342150 23 H 7.823665 6.783495 7.515807 5.517647 7.162714 24 H 2.371246 3.789809 4.133744 4.985523 5.492868 25 H 2.483492 3.030556 2.811181 4.384923 4.071152 26 C 2.679179 4.037722 4.518203 5.054535 5.806975 27 C 2.670737 3.729678 3.780450 5.008682 5.079324 28 H 5.665226 3.862517 3.383710 3.388679 2.144200 29 H 2.922079 2.165050 1.081708 3.404386 2.130081 30 H 2.891555 2.136911 3.387948 1.081636 3.865813 31 H 3.627984 4.771351 5.150010 5.715333 6.337451 32 H 3.103567 4.724741 5.316997 5.703326 6.658408 33 H 3.022176 3.557064 3.317705 4.825880 4.470942 34 H 2.362949 2.917712 3.647286 3.502723 4.674064 35 H 2.394093 3.671874 4.733431 4.111657 5.889750 36 H 4.913638 3.389242 2.139252 3.866761 1.082140 37 H 4.916380 3.381071 3.858464 2.134328 3.387647 38 H 3.649351 4.741755 4.657329 6.055916 5.918266 39 O 4.347772 5.117129 6.423288 4.834782 7.302238 40 H 5.304375 6.005373 7.304718 5.619810 8.120645 41 O 5.302594 5.823789 7.216464 5.173441 7.934570 42 H 5.275191 5.951903 7.330331 5.428260 8.122240 6 7 8 9 10 6 C 0.000000 7 C 1.387198 0.000000 8 O 4.240948 5.364928 0.000000 9 Si 4.926256 6.192147 1.571265 0.000000 10 H 4.554348 5.272991 2.220529 3.166423 0.000000 11 C 5.017113 5.573883 2.857256 4.392981 2.730389 12 C 5.364085 5.472180 4.349969 5.642990 2.599688 13 C 4.248971 5.582661 2.900807 1.887941 4.219067 14 C 4.475833 5.841524 3.764130 2.882752 5.401083 15 C 4.132088 5.310139 3.685034 2.864567 4.308378 16 C 4.600421 5.854682 4.980892 4.184160 6.401933 17 C 4.265006 5.321644 4.921112 4.172027 5.506297 18 C 4.498165 5.599501 5.465013 4.700258 6.448350 19 H 5.003751 6.380039 3.809752 2.997768 5.748172 20 H 4.438494 5.481155 3.667196 2.967269 3.745892 21 H 5.195580 6.396004 5.776869 5.029718 7.344746 22 H 4.654793 5.500559 5.682836 5.010534 5.907802 23 H 5.031015 5.972506 6.507581 5.783105 7.413727 24 H 6.153075 6.367910 4.550444 5.676137 2.586409 25 H 5.272612 5.149126 5.040799 6.255993 3.186882 26 C 6.233331 6.556120 4.262219 5.729429 3.574268 27 C 6.045354 6.078974 4.966951 6.424822 3.713958 28 H 2.145659 1.082646 6.335438 7.059961 6.328503 29 H 3.857550 3.375692 5.182253 6.463819 3.997701 30 H 2.160565 3.397577 2.113415 2.837768 3.004519 31 H 6.806242 7.079916 4.971387 6.457461 4.592186 32 H 6.970445 7.384335 4.432589 5.743417 3.611275 33 H 5.676836 5.534806 5.313130 6.830872 4.278601 34 H 4.566609 5.066610 3.183437 4.740155 3.461209 35 H 5.407363 6.176146 2.344228 3.753777 2.812320 36 H 3.386376 2.148445 6.554817 7.629888 5.848281 37 H 1.082463 2.148916 4.564196 4.968173 5.235355 38 H 7.066735 7.012621 5.934250 7.344217 4.531368 39 O 5.955461 7.099352 2.664915 1.666362 3.131878 40 H 6.648726 7.831579 3.513928 2.245340 4.073224 41 O 6.145073 7.470731 2.731814 1.663503 4.624759 42 H 6.467944 7.749071 2.795583 2.227878 4.744317 11 12 13 14 15 11 C 0.000000 12 C 2.704735 0.000000 13 C 5.650085 6.607088 0.000000 14 C 6.392994 7.647524 1.397844 0.000000 15 C 6.209646 6.601003 1.398517 2.388373 0.000000 16 C 7.479251 8.530907 2.432626 1.390009 2.767018 17 C 7.321920 7.601427 2.434351 2.770065 1.389342 18 C 7.895533 8.511024 2.815640 2.406873 2.404649 19 H 6.343790 7.946839 2.145243 1.084489 3.374039 20 H 6.005892 6.034635 2.147371 3.375323 1.085494 21 H 8.181198 9.403232 3.410318 2.148574 3.850565 22 H 7.920793 7.851278 3.411813 3.853607 2.148263 23 H 8.847566 9.367693 3.898857 3.390036 3.388019 24 H 3.188992 1.092888 6.795371 7.947476 6.762668 25 H 3.639010 1.087374 6.973684 8.016895 6.770206 26 C 1.534324 2.450255 7.076365 7.895131 7.536311 27 C 2.480614 1.533137 7.529548 8.426440 7.729430 28 H 6.616345 6.507440 6.247585 6.342930 5.910469 29 H 3.942789 2.643021 6.766235 7.533432 6.575507 30 H 3.692462 4.625888 2.709816 3.288188 3.071728 31 H 2.173906 3.422054 7.810254 8.503288 8.375526 32 H 2.158523 2.763560 7.266857 8.183392 7.729822 33 H 2.806178 2.167491 7.750466 8.525482 7.943780 34 H 1.091927 3.334470 5.758811 6.299051 6.374386 35 H 1.085899 3.523737 5.233250 5.951352 5.971899 36 H 5.892046 5.059687 7.350426 7.809041 6.999932 37 H 5.763380 6.342352 3.950020 3.881138 3.880569 38 H 3.446081 2.179061 8.513007 9.458264 8.668890 39 O 5.056652 5.694580 2.837852 4.081692 3.208463 40 H 5.986212 6.626659 3.064102 4.193303 3.394044 41 O 5.260170 6.970448 2.784252 3.141970 4.041671 42 H 4.910334 6.884645 3.590372 3.880226 4.861880 16 17 18 19 20 16 C 0.000000 17 C 2.400642 0.000000 18 C 1.388982 1.388841 0.000000 19 H 2.142381 3.854484 3.385723 0.000000 20 H 3.852458 2.140384 3.383525 4.275410 0.000000 21 H 1.083570 3.383374 2.145633 2.466157 4.936001 22 H 3.384047 1.083559 2.146534 4.938022 2.463015 23 H 2.148775 2.148335 1.083218 4.280682 4.278259 24 H 8.898405 7.852206 8.857077 8.254868 6.075335 25 H 8.760071 7.629064 8.585250 8.428808 6.164131 26 C 8.980191 8.664249 9.329717 7.858092 7.196761 27 C 9.368551 8.743076 9.513441 8.561445 7.286096 28 H 6.133549 5.682743 5.798323 6.902319 6.172271 29 H 8.060777 7.168336 7.891883 7.952400 6.243939 30 H 4.039794 3.864864 4.288922 3.670260 3.314048 31 H 9.592237 9.478001 10.040397 8.358424 8.121056 32 H 9.344667 8.947581 9.690617 8.139065 7.299877 33 H 9.369966 8.840613 9.515389 8.658470 7.599774 34 H 7.293948 7.358994 7.775971 6.194394 6.327355 35 H 7.154588 7.171438 7.696313 5.787082 5.822592 36 H 7.935554 7.136137 7.610104 8.323814 6.911232 37 H 3.768908 3.768646 3.710237 4.433283 4.428443 38 H 10.412843 9.697072 10.522969 9.597772 8.151405 39 O 5.222870 4.569932 5.424980 4.386824 2.804285 40 H 5.264600 4.650498 5.457274 4.496017 3.063422 41 O 4.508249 5.179301 5.371480 2.729211 4.362656 42 H 5.254553 6.019877 6.185411 3.315686 5.134831 21 22 23 24 25 21 H 0.000000 22 H 4.280268 0.000000 23 H 2.474294 2.475264 0.000000 24 H 9.822201 8.073976 9.752080 0.000000 25 H 9.646957 7.744072 9.359367 1.753896 0.000000 26 C 9.704318 9.175247 10.271699 2.788912 3.434988 27 C 10.146737 9.094300 10.380700 2.164007 2.223028 28 H 6.552572 5.780023 5.981970 7.410630 6.118107 29 H 8.816672 7.311414 8.536823 3.650680 2.098146 30 H 4.817737 4.552276 5.184594 5.174836 4.928839 31 H 10.235482 10.041223 10.971260 3.816488 4.314813 32 H 10.114201 9.449809 10.675182 2.658566 3.813074 33 H 10.084267 9.189673 10.320588 3.061896 2.501763 34 H 7.894361 7.998578 8.672342 4.040261 4.091362 35 H 7.838207 7.863286 8.701705 3.767194 4.504576 36 H 8.527533 7.155015 7.978674 6.033020 4.439614 37 H 4.253740 4.251012 4.158821 7.076518 6.301151 38 H 11.210379 9.997581 11.388603 2.449898 2.661351 39 O 6.169867 5.163187 6.471166 5.430161 6.266339 40 H 6.179357 5.227422 6.468797 6.315019 7.174106 41 O 5.100366 6.131553 6.417965 6.975148 7.697431 42 H 5.769801 6.975797 7.227708 6.896264 7.704652 26 27 28 29 30 26 C 0.000000 27 C 1.531537 0.000000 28 H 7.588417 7.080095 0.000000 29 H 4.189700 3.146260 4.264947 0.000000 30 H 5.120529 5.356765 4.294512 4.289832 0.000000 31 H 1.089319 2.185571 8.062751 4.808521 5.790392 32 H 1.092224 2.154514 8.442465 4.972589 5.636837 33 H 2.161777 1.093556 6.468747 2.639947 5.334506 34 H 2.192323 2.936806 6.047399 3.826291 3.531671 35 H 2.237562 3.431945 7.208165 4.909554 3.731679 36 H 6.404891 5.496520 2.474279 2.442406 4.947839 37 H 7.083512 7.026266 2.479043 4.940010 2.480862 38 H 2.187418 1.089644 7.985680 3.869085 6.414998 39 O 6.120843 6.687741 7.998919 6.925618 3.992857 40 H 7.043385 7.634218 8.678599 7.836121 4.740784 41 O 6.572604 7.531258 8.277902 7.880526 4.103979 42 H 6.156745 7.262083 8.592710 7.926244 4.399130 31 32 33 34 35 31 H 0.000000 32 H 1.759253 0.000000 33 H 2.467515 3.053530 0.000000 34 H 2.432692 3.057346 2.847839 0.000000 35 H 2.749943 2.447511 3.868950 1.760236 0.000000 36 H 6.869319 7.283402 4.779138 5.450118 6.762993 37 H 7.627940 7.786018 6.683111 5.286499 6.001839 38 H 2.608720 2.458379 1.761536 3.947946 4.300944 39 O 6.989863 5.886811 7.290525 5.679118 4.458479 40 H 7.894767 6.762291 8.249477 6.592113 5.333797 41 O 7.123322 6.516654 7.941277 5.524785 4.389794 42 H 6.599056 6.077639 7.681826 5.166822 3.944547 36 37 38 39 40 36 H 0.000000 37 H 4.285516 0.000000 38 H 6.205967 8.068161 0.000000 39 O 8.315997 6.105828 7.457478 0.000000 40 H 9.137930 6.685470 8.382552 0.959960 0.000000 41 O 9.010971 6.021714 8.429515 2.687342 2.816232 42 H 9.182480 6.424650 8.132517 3.241379 3.486378 41 42 41 O 0.000000 42 H 0.959548 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3613943 0.1907069 0.1397966 Leave Link 202 at Wed Feb 28 18:27:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1985.1759257026 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030537535 Hartrees. Nuclear repulsion after empirical dispersion term = 1985.1728719491 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3626 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.48% GePol: Cavity surface area = 401.716 Ang**2 GePol: Cavity volume = 505.336 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153973113 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1985.1574746378 Hartrees. Leave Link 301 at Wed Feb 28 18:27:31 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43855 LenP2D= 94392. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 18:27:34 2018, MaxMem= 3087007744 cpu: 32.7 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:27:34 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000037 0.000027 -0.000018 Rot= 1.000000 0.000000 0.000006 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46525760871 Leave Link 401 at Wed Feb 28 18:27:43 2018, MaxMem= 3087007744 cpu: 95.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 6.48D-15 for 1296 1248. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-12 for 2088 1768. E= -1478.98475873419 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98475873419 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.29D-03 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -1478.98478294332 Delta-E= -0.000024209136 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98478294332 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-01 0.108D+01 Coeff: -0.756D-01 0.108D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=2.35D-04 DE=-2.42D-05 OVMax= 3.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.12D+00 E= -1478.98478384953 Delta-E= -0.000000906210 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98478384953 IErMin= 2 ErrMin= 1.88D-05 ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 6.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-01 0.534D+00 0.529D+00 Coeff: -0.637D-01 0.534D+00 0.529D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=1.80D-04 DE=-9.06D-07 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 1.13D+00 7.97D-01 E= -1478.98478432382 Delta-E= -0.000000474281 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98478432382 IErMin= 4 ErrMin= 4.92D-06 ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 5.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-02 0.116D-01 0.186D+00 0.812D+00 Coeff: -0.985D-02 0.116D-01 0.186D+00 0.812D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=2.32D-05 DE=-4.74D-07 OVMax= 6.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.13D+00 8.87D-01 9.61D-01 E= -1478.98478435908 Delta-E= -0.000000035265 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98478435908 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.480D-01 0.326D-01 0.375D+00 0.639D+00 Coeff: 0.158D-02-0.480D-01 0.326D-01 0.375D+00 0.639D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.71D-05 DE=-3.53D-08 OVMax= 2.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.13D+00 9.13D-01 1.08D+00 9.04D-01 E= -1478.98478436489 Delta-E= -0.000000005810 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98478436489 IErMin= 6 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 5.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.203D-01-0.545D-02 0.634D-01 0.243D+00 0.718D+00 Coeff: 0.158D-02-0.203D-01-0.545D-02 0.634D-01 0.243D+00 0.718D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=3.56D-06 DE=-5.81D-09 OVMax= 8.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.13D+00 9.19D-01 1.10D+00 1.00D+00 CP: 9.93D-01 E= -1478.98478436556 Delta-E= -0.000000000665 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98478436556 IErMin= 7 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-03-0.169D-02-0.669D-02-0.267D-01 0.132D-01 0.297D+00 Coeff-Com: 0.724D+00 Coeff: 0.441D-03-0.169D-02-0.669D-02-0.267D-01 0.132D-01 0.297D+00 Coeff: 0.724D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=3.34D-06 DE=-6.65D-10 OVMax= 4.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.13D+00 9.21D-01 1.11D+00 1.03D+00 CP: 1.14D+00 1.03D+00 E= -1478.98478436563 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98478436563 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04 0.270D-02-0.204D-02-0.232D-01-0.346D-01 0.167D-01 Coeff-Com: 0.340D+00 0.701D+00 Coeff: -0.572D-04 0.270D-02-0.204D-02-0.232D-01-0.346D-01 0.167D-01 Coeff: 0.340D+00 0.701D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=5.61D-07 DE=-7.55D-11 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.64D-09 CP: 1.00D+00 1.13D+00 9.21D-01 1.11D+00 1.04D+00 CP: 1.17D+00 1.15D+00 9.36D-01 E= -1478.98478436551 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98478436563 IErMin= 9 ErrMin= 2.96D-08 ErrMax= 2.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04 0.127D-02-0.211D-03-0.693D-02-0.151D-01-0.209D-01 Coeff-Com: 0.647D-01 0.278D+00 0.699D+00 Coeff: -0.631D-04 0.127D-02-0.211D-03-0.693D-02-0.151D-01-0.209D-01 Coeff: 0.647D-01 0.278D+00 0.699D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=2.72D-07 DE= 1.18D-10 OVMax= 3.83D-07 Error on total polarization charges = 0.00871 SCF Done: E(RM062X) = -1478.98478437 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473689980139D+03 PE=-7.450575963721D+03 EE= 2.512743724579D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.66 (included in total energy above) Leave Link 502 at Wed Feb 28 18:44:22 2018, MaxMem= 3087007744 cpu: 11933.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 18:44:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49775480D+02 Leave Link 801 at Wed Feb 28 18:44:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 18:44:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 18:44:23 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 18:44:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 18:44:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43855 LenP2D= 94392. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Wed Feb 28 18:44:46 2018, MaxMem= 3087007744 cpu: 266.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 18:44:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 18:49:09 2018, MaxMem= 3087007744 cpu: 3155.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.02690009D+00-9.96456165D-01 2.64032275D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001526609 0.000981243 -0.000651566 2 6 -0.000415510 0.000107269 -0.000185310 3 6 -0.000289377 0.000120288 -0.000363996 4 6 -0.000266633 -0.000013973 0.000097227 5 6 -0.000025012 0.000025737 -0.000353125 6 6 -0.000022407 -0.000084128 0.000102425 7 6 0.000107527 -0.000065495 -0.000104258 8 8 0.000761834 -0.000169615 0.000675258 9 14 0.001177005 -0.000449370 0.000516075 10 1 0.000047077 0.000054683 0.000001506 11 6 -0.000641673 0.000543615 -0.000679496 12 6 -0.000353934 -0.000030108 0.000121018 13 6 0.000220571 -0.000078209 0.000053735 14 6 0.000137949 -0.000042057 -0.000017454 15 6 0.000142221 -0.000034593 0.000040579 16 6 -0.000011392 0.000036176 -0.000085437 17 6 -0.000013062 0.000043223 -0.000030678 18 6 -0.000085972 0.000076207 -0.000093333 19 1 0.000017037 -0.000006515 -0.000001079 20 1 0.000018079 -0.000006274 0.000008315 21 1 -0.000005285 0.000005190 -0.000011022 22 1 -0.000005631 0.000005886 -0.000002794 23 1 -0.000016416 0.000010888 -0.000012054 24 1 -0.000006585 -0.000027848 -0.000008696 25 1 -0.000037058 0.000015236 0.000004306 26 6 -0.000217612 0.000019219 0.000118391 27 6 -0.000422106 -0.000188591 0.000628211 28 1 0.000026320 -0.000010534 -0.000009315 29 1 -0.000030354 0.000014755 -0.000041202 30 1 -0.000030408 -0.000004911 0.000027858 31 1 -0.000036589 -0.000005195 0.000033836 32 1 0.000045219 -0.000009330 -0.000000852 33 1 -0.000090077 -0.000008844 0.000065925 34 1 -0.000130056 0.000075482 -0.000104816 35 1 0.000007881 0.000088404 -0.000096560 36 1 0.000007017 0.000002259 -0.000045860 37 1 0.000005558 -0.000013153 0.000021311 38 1 -0.000012053 -0.000043935 0.000094446 39 8 0.000923370 -0.000415470 0.000154394 40 1 0.000069604 -0.000018983 0.000006361 41 8 0.000912973 -0.000473120 0.000124572 42 1 0.000064571 -0.000025507 0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526609 RMS 0.000304481 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 18:49:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 300 Point Number: 41 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.950681 -0.347815 -1.075443 2 6 1.842525 -0.449158 0.721223 3 6 3.011025 -0.541612 1.481054 4 6 0.599475 -0.467003 1.353541 5 6 2.933994 -0.634440 2.862250 6 6 0.535253 -0.548512 2.736773 7 6 1.696423 -0.629014 3.491440 8 8 -0.631539 -0.489686 -1.340085 9 14 -1.926887 0.395672 -1.424283 10 1 1.219562 0.711883 -1.585866 11 6 1.757741 -1.943383 -1.924910 12 6 3.693412 -0.087061 -1.574434 13 6 -2.566654 0.964594 0.258377 14 6 -3.508088 0.225127 0.980083 15 6 -2.032557 2.100277 0.875477 16 6 -3.895223 0.595984 2.262548 17 6 -2.411257 2.480079 2.157120 18 6 -3.344366 1.724801 2.855506 19 1 -3.950798 -0.652913 0.522732 20 1 -1.305405 2.700719 0.337875 21 1 -4.630061 0.007945 2.799528 22 1 -1.981598 3.365154 2.611140 23 1 -3.645181 2.017999 3.853958 24 1 3.653334 0.566911 -2.449144 25 1 4.300389 0.416604 -0.825914 26 6 3.039355 -2.137346 -2.745881 27 6 4.193315 -1.476788 -1.985852 28 1 1.639698 -0.691272 4.570805 29 1 3.985797 -0.545101 1.012121 30 1 -0.294153 -0.428858 0.745338 31 1 3.225277 -3.195209 -2.927474 32 1 2.923973 -1.652642 -3.717839 33 1 4.436382 -2.066635 -1.097672 34 1 1.658278 -2.691818 -1.136078 35 1 0.827373 -1.923960 -2.484566 36 1 3.842993 -0.705838 3.445045 37 1 -0.433633 -0.546988 3.219457 38 1 5.095900 -1.408050 -2.592433 39 8 -1.635549 1.787553 -2.292933 40 1 -2.416124 2.310315 -2.490276 41 8 -3.252351 -0.350161 -2.098166 42 1 -3.031382 -1.118550 -2.628717 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.56841 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. Point Number 42 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 18:49:10 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.947297 -0.345688 -1.076883 2 6 0 1.840102 -0.448554 0.720132 3 6 0 3.009353 -0.540928 1.478924 4 6 0 0.597922 -0.467097 1.354126 5 6 0 2.933868 -0.634294 2.860190 6 6 0 0.535137 -0.549005 2.737386 7 6 0 1.697063 -0.629393 3.490842 8 8 0 -0.628260 -0.490395 -1.337159 9 14 0 -1.923945 0.394559 -1.423004 10 1 0 1.221347 0.717626 -1.586743 11 6 0 1.754149 -1.940090 -1.928903 12 6 0 3.691309 -0.087212 -1.573732 13 6 0 -2.565370 0.964148 0.258686 14 6 0 -3.507286 0.224885 0.979973 15 6 0 -2.031729 2.100078 0.875714 16 6 0 -3.895290 0.596193 2.262046 17 6 0 -2.411333 2.480328 2.156945 18 6 0 -3.344866 1.725239 2.854962 19 1 0 -3.949604 -0.653364 0.522645 20 1 0 -1.304136 2.700287 0.338447 21 1 0 -4.630439 0.008304 2.798759 22 1 0 -1.981995 3.365563 2.610949 23 1 0 -3.646333 2.018758 3.853122 24 1 0 3.652822 0.565018 -2.449860 25 1 0 4.297758 0.417647 -0.825598 26 6 0 3.038176 -2.137215 -2.745218 27 6 0 4.190828 -1.477863 -1.982183 28 1 0 1.641552 -0.692008 4.570251 29 1 0 3.983705 -0.544060 1.009204 30 1 0 -0.296393 -0.429208 0.747169 31 1 0 3.222794 -3.195608 -2.925103 32 1 0 2.926954 -1.653273 -3.718088 33 1 0 4.430233 -2.067362 -1.092731 34 1 0 1.649173 -2.688575 -1.140976 35 1 0 0.826120 -1.918055 -2.492092 36 1 0 3.843579 -0.705689 3.441881 37 1 0 -0.433297 -0.547909 3.220990 38 1 0 5.095400 -1.411079 -2.586062 39 8 0 -1.631526 1.785751 -2.292261 40 1 0 -2.411549 2.309207 -2.489903 41 8 0 -3.248371 -0.352222 -2.097628 42 1 0 -3.026864 -1.120273 -2.628442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803146 0.000000 3 C 2.774569 1.396942 0.000000 4 C 2.783048 1.394741 2.415786 0.000000 5 C 4.069050 2.410534 1.386475 2.784390 0.000000 6 C 4.072368 2.404649 2.775885 1.387105 2.403386 7 C 4.583363 2.780287 2.403694 2.408321 1.388320 8 O 2.592716 3.213566 4.600554 2.957546 5.507014 9 Si 3.956549 4.412700 5.799461 3.848989 6.557640 10 H 1.384773 2.657914 3.765532 3.231243 4.953345 11 C 1.818065 3.041291 3.891847 3.779530 5.102181 12 C 1.831733 2.969739 3.160637 4.276179 4.531300 13 C 4.885037 4.649392 5.901845 3.640724 6.290029 14 C 5.857362 5.395887 6.580426 4.179900 6.764752 15 C 5.062317 4.637974 5.722874 3.705986 6.006005 16 C 6.794955 6.030233 7.041336 4.705726 6.964860 17 C 6.118960 5.358869 6.242718 4.288059 6.226283 18 C 6.910509 6.013881 6.885136 4.754411 6.707453 19 H 6.117728 5.796692 7.025253 4.626667 7.269571 20 H 4.674713 4.466219 5.514739 3.831677 5.953091 21 H 7.642808 6.811556 7.772389 5.445064 7.591801 22 H 6.543151 5.721110 6.438610 4.787991 6.342451 23 H 7.822036 6.782641 7.515780 5.517078 7.164052 24 H 2.371343 3.789741 4.131890 4.986781 5.491073 25 H 2.484047 3.029795 2.808857 4.384376 4.068392 26 C 2.680098 4.036782 4.515787 5.054577 5.804330 27 C 2.671109 3.726648 3.775314 5.006154 5.073474 28 H 5.665999 3.862914 3.383786 3.388689 2.144229 29 H 2.921997 2.165114 1.081670 3.404177 2.129895 30 H 2.892799 2.136753 3.387610 1.081495 3.865425 31 H 3.628340 4.769264 5.146682 5.713713 6.333516 32 H 3.105716 4.725505 5.315359 5.706028 6.656735 33 H 3.021487 3.551872 3.310938 4.820224 4.463001 34 H 2.362648 2.918539 3.650528 3.502232 4.677590 35 H 2.394199 3.675048 4.736238 4.117128 5.893859 36 H 4.913727 3.389389 2.139224 3.866515 1.082144 37 H 4.917300 3.381199 3.858326 2.134274 3.387542 38 H 3.650100 4.738601 4.651115 6.053387 5.910777 39 O 4.339142 5.110658 6.416621 4.831345 7.297067 40 H 5.295718 5.998842 7.298016 5.616167 8.115490 41 O 5.294991 5.817354 7.210162 5.169310 7.929666 42 H 5.267788 5.945713 7.324070 5.424625 8.117363 6 7 8 9 10 6 C 0.000000 7 C 1.387166 0.000000 8 O 4.237788 5.360601 0.000000 9 Si 4.924047 6.189189 1.571405 0.000000 10 H 4.557776 5.274716 2.223207 3.166077 0.000000 11 C 5.019498 5.576273 2.850903 4.385761 2.732107 12 C 5.362873 5.469999 4.344790 5.637899 2.597816 13 C 4.248144 5.581625 2.900831 1.887840 4.219669 14 C 4.475331 5.841190 3.764242 2.882717 5.402850 15 C 4.131860 5.309689 3.684710 2.864353 4.307826 16 C 4.600664 5.855460 4.980807 4.184071 6.403740 17 C 4.265613 5.322458 4.920703 4.171812 5.506240 18 C 4.498937 5.600865 5.464693 4.700076 6.449366 19 H 5.002886 6.379311 3.810086 2.997830 5.750466 20 H 4.437987 5.480105 3.666731 2.967028 3.743710 21 H 5.195915 6.397102 5.776846 5.029670 7.347050 22 H 4.655725 5.501758 5.682303 5.010291 5.907079 23 H 5.032192 5.974598 6.507199 5.782919 7.414808 24 H 6.153741 6.367382 4.547489 5.673078 2.584634 25 H 5.271299 5.146995 5.035065 6.250361 3.183337 26 C 6.232700 6.554430 4.258801 5.725449 3.576737 27 C 6.041622 6.073942 4.961326 6.419431 3.714077 28 H 2.145693 1.082648 6.331681 7.057797 6.330262 29 H 3.857365 3.375580 5.174796 6.457319 3.995174 30 H 2.160268 3.397305 2.111469 2.834990 3.010964 31 H 6.803807 7.076557 4.966926 6.452481 4.594605 32 H 6.972327 7.384419 4.434033 5.743888 3.615645 33 H 5.669830 5.526945 5.304235 6.822441 4.277517 34 H 4.567333 5.069149 3.171306 4.727835 3.461784 35 H 5.413539 6.181804 2.342499 3.748865 2.814725 36 H 3.386245 2.148430 6.548505 7.625089 5.847135 37 H 1.082469 2.148928 4.562680 4.967591 5.239630 38 H 7.062455 7.006318 5.930235 7.340588 4.531922 39 O 5.953391 7.096246 2.664509 1.666293 3.126904 40 H 6.646569 7.828497 3.513789 2.245419 4.067771 41 O 6.142558 7.467606 2.731737 1.663401 4.624279 42 H 6.465779 7.746101 2.795972 2.228054 4.744502 11 12 13 14 15 11 C 0.000000 12 C 2.704051 0.000000 13 C 5.646096 6.603723 0.000000 14 C 6.389943 7.644514 1.397845 0.000000 15 C 6.206586 6.598272 1.398511 2.388407 0.000000 16 C 7.477496 8.528583 2.432597 1.390010 2.767028 17 C 7.320211 7.599504 2.434321 2.770091 1.389332 18 C 7.894299 8.509176 2.815585 2.406871 2.404632 19 H 6.340232 7.943480 2.145256 1.084488 3.374069 20 H 6.002257 6.031671 2.147382 3.375358 1.085494 21 H 8.179852 9.401026 3.410295 2.148572 3.850573 22 H 7.919532 7.849814 3.411783 3.853629 2.148248 23 H 8.847005 9.366261 3.898801 3.390030 3.387996 24 H 3.186208 1.092926 6.794221 7.946483 6.762394 25 H 3.639526 1.087367 6.969711 8.013486 6.766642 26 C 1.534259 2.449791 7.074010 7.893011 7.534569 27 C 2.480705 1.533056 7.525366 8.422273 7.725895 28 H 6.618866 6.505060 6.247451 6.343605 5.910867 29 H 3.943639 2.639273 6.762275 7.530410 6.572270 30 H 3.694435 4.626588 2.707086 3.285098 3.070049 31 H 2.173857 3.421671 7.806595 8.499609 8.372604 32 H 2.158453 2.763160 7.268511 8.185273 7.731701 33 H 2.806564 2.167571 7.743051 8.517905 7.937209 34 H 1.091823 3.335369 5.750115 6.290925 6.367674 35 H 1.085775 3.522028 5.232216 5.951960 5.971165 36 H 5.893622 5.055894 7.348178 7.807828 6.998342 37 H 5.765803 6.341449 3.950607 3.881853 3.881642 38 H 3.446109 2.179199 8.510094 9.455114 8.666492 39 O 5.047447 5.688308 2.838032 4.081947 3.208586 40 H 5.976980 6.620202 3.063917 4.193456 3.393431 41 O 5.251190 6.964471 2.784159 3.141929 4.041628 42 H 4.900973 6.878479 3.590724 3.880839 4.862104 16 17 18 19 20 16 C 0.000000 17 C 2.400654 0.000000 18 C 1.388978 1.388838 0.000000 19 H 2.142395 3.854509 3.385729 0.000000 20 H 3.852470 2.140374 3.383510 4.275442 0.000000 21 H 1.083567 3.383380 2.145628 2.466178 4.936010 22 H 3.384057 1.083555 2.146537 4.938044 2.462996 23 H 2.148766 2.148322 1.083217 4.280687 4.278236 24 H 8.898147 7.852709 8.857476 8.253309 6.074987 25 H 8.757366 7.626409 8.582891 8.425188 6.160086 26 C 8.978705 8.663143 9.328654 7.855559 7.194865 27 C 9.364855 8.740034 9.510233 8.556904 7.282643 28 H 6.135462 5.684508 5.800834 6.902581 6.171945 29 H 8.059054 7.166641 7.890786 7.948967 6.239949 30 H 4.037122 3.863397 4.286913 3.666961 3.313055 31 H 9.589128 9.475592 10.037830 8.354236 8.118216 32 H 9.346931 8.949859 9.693042 8.140681 7.301444 33 H 9.362873 8.834529 9.508957 8.650462 7.593532 34 H 7.287752 7.354016 7.771081 6.185145 6.320645 35 H 7.156464 7.172198 7.698162 5.787540 5.820569 36 H 7.935805 7.136224 7.611021 8.322161 6.908758 37 H 3.770138 3.770283 3.711929 4.433576 4.429243 38 H 10.409889 9.694855 10.520424 9.594284 8.149242 39 O 5.223159 4.570117 5.425228 4.387079 2.804316 40 H 5.264687 4.649998 5.457076 4.496431 3.062495 41 O 4.508299 5.179322 5.371527 2.729148 4.362605 42 H 5.255216 6.020228 6.185934 3.316444 5.134871 21 22 23 24 25 21 H 0.000000 22 H 4.280270 0.000000 23 H 2.474282 2.475257 0.000000 24 H 9.821931 8.075023 9.752876 0.000000 25 H 9.644491 7.741793 9.357486 1.753821 0.000000 26 C 9.702915 9.174486 10.270971 2.786950 3.434939 27 C 10.143020 9.091721 10.377776 2.163685 2.223079 28 H 6.554883 5.782113 5.985336 7.409945 6.115714 29 H 8.815389 7.310288 8.536591 3.647555 2.095234 30 H 4.815017 4.551397 5.182815 5.177430 4.929197 31 H 10.232346 10.039256 10.968994 3.814851 4.314983 32 H 10.116537 9.452153 10.677787 2.656332 3.812389 33 H 10.077095 9.184257 10.314492 3.061959 2.502834 34 H 7.888485 7.994680 8.668470 4.039016 4.094274 35 H 7.840790 7.864042 8.704198 3.762669 4.503884 36 H 8.528327 7.155617 7.980633 6.030232 4.436163 37 H 4.254839 4.252749 4.160645 7.077677 6.300004 38 H 11.207269 9.995736 11.386165 2.450417 2.660772 39 O 6.170192 5.163342 6.471435 5.425805 6.259330 40 H 6.179609 5.226768 6.468618 6.310340 7.166778 41 O 5.100460 6.131585 6.418049 6.970786 7.691217 42 H 5.770584 6.976080 7.228273 6.891320 7.698410 26 27 28 29 30 26 C 0.000000 27 C 1.531527 0.000000 28 H 7.586519 7.074657 0.000000 29 H 4.186627 3.140586 4.264813 0.000000 30 H 5.121855 5.355763 4.294258 4.289650 0.000000 31 H 1.089329 2.185598 8.059074 4.805045 5.789924 32 H 1.092267 2.154417 8.442326 4.969343 5.641527 33 H 2.161808 1.093594 6.460473 2.634002 5.330082 34 H 2.192468 2.938276 6.050162 3.830438 3.529173 35 H 2.237252 3.431478 7.214209 4.910935 3.737581 36 H 6.401416 5.489746 2.474334 2.442064 4.947452 37 H 7.083266 7.022846 2.479167 4.939830 2.480449 38 H 2.187413 1.089669 7.978656 3.861803 6.414510 39 O 6.115631 6.681851 7.996649 6.917984 3.990834 40 H 7.038135 7.628307 8.676445 7.828420 4.738294 41 O 6.567057 7.524764 8.275712 7.873508 4.100362 42 H 6.150814 7.255384 8.590617 7.919126 4.396338 31 32 33 34 35 31 H 0.000000 32 H 1.759303 0.000000 33 H 2.467475 3.053493 0.000000 34 H 2.432380 3.057136 2.850004 0.000000 35 H 2.750216 2.446769 3.869126 1.759725 0.000000 36 H 6.864659 7.280335 4.770851 5.454341 6.766604 37 H 7.625731 7.788705 6.676141 5.286387 6.008556 38 H 2.608859 2.458109 1.761588 3.949272 4.300303 39 O 6.984186 5.885542 7.282189 5.666395 4.449509 40 H 7.889119 6.760865 8.241142 6.579277 5.324682 41 O 7.116567 6.515616 7.931738 5.509960 4.382796 42 H 6.591907 6.076130 7.672266 5.151451 3.937071 36 37 38 39 40 36 H 0.000000 37 H 4.285482 0.000000 38 H 6.196832 8.064329 0.000000 39 O 8.310501 6.105543 7.453695 0.000000 40 H 9.132485 6.685125 8.378786 0.959950 0.000000 41 O 9.005934 6.020850 8.424859 2.687564 2.817331 42 H 9.177346 6.424177 8.127578 3.241136 3.486996 41 42 41 O 0.000000 42 H 0.959547 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3616506 0.1908904 0.1399307 Leave Link 202 at Wed Feb 28 18:49:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1985.7590599103 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030549852 Hartrees. Nuclear repulsion after empirical dispersion term = 1985.7560049252 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3631 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.69% GePol: Cavity surface area = 401.545 Ang**2 GePol: Cavity volume = 505.172 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153936206 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1985.7406113046 Hartrees. Leave Link 301 at Wed Feb 28 18:49:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43867 LenP2D= 94420. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 18:49:14 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 18:49:14 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000034 0.000024 -0.000016 Rot= 1.000000 0.000000 0.000006 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46519371078 Leave Link 401 at Wed Feb 28 18:49:22 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 7.53D-15 for 2157 1603. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-12 for 1829 1773. E= -1478.98485409614 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98485409614 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=1.26D-03 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1478.98487796862 Delta-E= -0.000023872483 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98487796862 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.767D-01 0.108D+01 Coeff: -0.767D-01 0.108D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.24D-04 DE=-2.39D-05 OVMax= 3.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.12D+00 E= -1478.98487886575 Delta-E= -0.000000897134 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98487886575 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-01 0.534D+00 0.530D+00 Coeff: -0.632D-01 0.534D+00 0.530D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.77D-04 DE=-8.97D-07 OVMax= 2.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.13D+00 8.06D-01 E= -1478.98487931936 Delta-E= -0.000000453604 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98487931936 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-02 0.524D-02 0.188D+00 0.816D+00 Coeff: -0.914D-02 0.524D-02 0.188D+00 0.816D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=2.39D-05 DE=-4.54D-07 OVMax= 6.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 1.13D+00 9.00D-01 9.66D-01 E= -1478.98487935521 Delta-E= -0.000000035847 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98487935521 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.489D-01 0.334D-01 0.368D+00 0.645D+00 Coeff: 0.171D-02-0.489D-01 0.334D-01 0.368D+00 0.645D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.69D-05 DE=-3.58D-08 OVMax= 2.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.13D+00 9.28D-01 1.08D+00 9.10D-01 E= -1478.98487936068 Delta-E= -0.000000005471 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98487936068 IErMin= 6 ErrMin= 3.92D-07 ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 5.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.202D-01-0.579D-02 0.598D-01 0.250D+00 0.715D+00 Coeff: 0.159D-02-0.202D-01-0.579D-02 0.598D-01 0.250D+00 0.715D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=3.51D-06 DE=-5.47D-09 OVMax= 9.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.13D+00 9.34D-01 1.10D+00 1.01D+00 CP: 9.83D-01 E= -1478.98487936131 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98487936131 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.121D-02-0.720D-02-0.295D-01 0.114D-01 0.296D+00 Coeff-Com: 0.730D+00 Coeff: 0.419D-03-0.121D-02-0.720D-02-0.295D-01 0.114D-01 0.296D+00 Coeff: 0.730D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.45D-06 DE=-6.29D-10 OVMax= 4.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.13D+00 9.35D-01 1.12D+00 1.03D+00 CP: 1.13D+00 1.04D+00 E= -1478.98487936131 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98487936131 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 7.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04 0.284D-02-0.226D-02-0.237D-01-0.355D-01 0.203D-01 Coeff-Com: 0.342D+00 0.696D+00 Coeff: -0.635D-04 0.284D-02-0.226D-02-0.237D-01-0.355D-01 0.203D-01 Coeff: 0.342D+00 0.696D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.43D-07 DE=-7.28D-12 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.63D-09 CP: 1.00D+00 1.13D+00 9.36D-01 1.12D+00 1.05D+00 CP: 1.16D+00 1.14D+00 9.33D-01 E= -1478.98487936133 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98487936133 IErMin= 9 ErrMin= 2.86D-08 ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.129D-02-0.262D-03-0.697D-02-0.155D-01-0.194D-01 Coeff-Com: 0.659D-01 0.279D+00 0.696D+00 Coeff: -0.642D-04 0.129D-02-0.262D-03-0.697D-02-0.155D-01-0.194D-01 Coeff: 0.659D-01 0.279D+00 0.696D+00 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=2.80D-07 DE=-1.77D-11 OVMax= 3.79D-07 Error on total polarization charges = 0.00871 SCF Done: E(RM062X) = -1478.98487936 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473689769816D+03 PE=-7.451740423738D+03 EE= 2.513325163256D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.66 (included in total energy above) Leave Link 502 at Wed Feb 28 19:06:07 2018, MaxMem= 3087007744 cpu: 12000.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:06:08 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49517461D+02 Leave Link 801 at Wed Feb 28 19:06:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:06:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:06:08 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:06:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:06:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43867 LenP2D= 94420. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Wed Feb 28 19:06:31 2018, MaxMem= 3087007744 cpu: 265.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:06:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:10:55 2018, MaxMem= 3087007744 cpu: 3169.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 4.00504211D+00-9.89911182D-01 2.59644344D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001555269 0.000922455 -0.000647550 2 6 -0.000421956 0.000102887 -0.000187637 3 6 -0.000291299 0.000116721 -0.000370727 4 6 -0.000267576 -0.000018895 0.000103121 5 6 -0.000019532 0.000025477 -0.000360359 6 6 -0.000016767 -0.000086423 0.000108079 7 6 0.000116802 -0.000065193 -0.000104443 8 8 0.000771588 -0.000156840 0.000674378 9 14 0.001189385 -0.000441210 0.000516691 10 1 0.000029140 0.000095779 -0.000016009 11 6 -0.000587148 0.000571933 -0.000698741 12 6 -0.000370631 -0.000019828 0.000115405 13 6 0.000223471 -0.000076337 0.000053029 14 6 0.000139584 -0.000041032 -0.000019922 15 6 0.000144246 -0.000033166 0.000041843 16 6 -0.000011343 0.000036223 -0.000088589 17 6 -0.000012667 0.000043339 -0.000030184 18 6 -0.000086604 0.000075798 -0.000094470 19 1 0.000017060 -0.000006159 -0.000001366 20 1 0.000017997 -0.000006064 0.000008679 21 1 -0.000005256 0.000005110 -0.000011402 22 1 -0.000005602 0.000005689 -0.000002619 23 1 -0.000016272 0.000010485 -0.000012416 24 1 -0.000008961 -0.000031117 -0.000005448 25 1 -0.000038820 0.000017318 0.000002833 26 6 -0.000201950 0.000026500 0.000104811 27 6 -0.000426251 -0.000183462 0.000641713 28 1 0.000027412 -0.000010073 -0.000009574 29 1 -0.000031050 0.000013979 -0.000040935 30 1 -0.000029902 -0.000005473 0.000029266 31 1 -0.000036593 -0.000002430 0.000033293 32 1 0.000043001 -0.000022719 0.000023388 33 1 -0.000091420 0.000000937 0.000055566 34 1 -0.000143125 0.000029745 -0.000060683 35 1 -0.000017144 0.000089130 -0.000115859 36 1 0.000007250 0.000002452 -0.000046564 37 1 0.000006652 -0.000013133 0.000021847 38 1 -0.000022271 -0.000043488 0.000100948 39 8 0.000930973 -0.000415951 0.000157494 40 1 0.000061204 -0.000012190 0.000003720 41 8 0.000924817 -0.000475604 0.000126561 42 1 0.000064827 -0.000025170 0.000002831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555269 RMS 0.000305514 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:10:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 300 Point Number: 42 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.947297 -0.345688 -1.076883 2 6 1.840102 -0.448554 0.720132 3 6 3.009353 -0.540928 1.478924 4 6 0.597922 -0.467097 1.354126 5 6 2.933868 -0.634294 2.860190 6 6 0.535137 -0.549005 2.737386 7 6 1.697063 -0.629393 3.490842 8 8 -0.628260 -0.490395 -1.337159 9 14 -1.923945 0.394559 -1.423004 10 1 1.221347 0.717626 -1.586743 11 6 1.754149 -1.940090 -1.928903 12 6 3.691309 -0.087212 -1.573732 13 6 -2.565370 0.964148 0.258686 14 6 -3.507286 0.224885 0.979973 15 6 -2.031729 2.100078 0.875714 16 6 -3.895290 0.596193 2.262046 17 6 -2.411333 2.480328 2.156945 18 6 -3.344866 1.725239 2.854962 19 1 -3.949604 -0.653364 0.522645 20 1 -1.304136 2.700287 0.338447 21 1 -4.630439 0.008304 2.798759 22 1 -1.981995 3.365563 2.610949 23 1 -3.646333 2.018758 3.853122 24 1 3.652822 0.565018 -2.449860 25 1 4.297758 0.417647 -0.825598 26 6 3.038176 -2.137215 -2.745218 27 6 4.190828 -1.477863 -1.982183 28 1 1.641552 -0.692008 4.570251 29 1 3.983705 -0.544060 1.009204 30 1 -0.296393 -0.429208 0.747169 31 1 3.222794 -3.195608 -2.925103 32 1 2.926954 -1.653273 -3.718088 33 1 4.430233 -2.067362 -1.092731 34 1 1.649173 -2.688575 -1.140976 35 1 0.826120 -1.918055 -2.492092 36 1 3.843579 -0.705689 3.441881 37 1 -0.433297 -0.547909 3.220990 38 1 5.095400 -1.411079 -2.586062 39 8 -1.631526 1.785751 -2.292261 40 1 -2.411549 2.309207 -2.489903 41 8 -3.248371 -0.352222 -2.097628 42 1 -3.026864 -1.120273 -2.628442 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.67992 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. Point Number 43 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:10:56 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.943828 -0.343646 -1.078323 2 6 0 1.837661 -0.447980 0.719043 3 6 0 3.007682 -0.540269 1.476773 4 6 0 0.596377 -0.467216 1.354742 5 6 0 2.933772 -0.634146 2.858110 6 6 0 0.535055 -0.549503 2.738029 7 6 0 1.697749 -0.629760 3.490249 8 8 0 -0.624937 -0.491034 -1.334257 9 14 0 -1.920994 0.393476 -1.421734 10 1 0 1.223309 0.723656 -1.587707 11 6 0 1.750639 -1.936894 -1.932875 12 6 0 3.689108 -0.087329 -1.573040 13 6 0 -2.564081 0.963715 0.258989 14 6 0 -3.506482 0.224652 0.979847 15 6 0 -2.030900 2.099889 0.875953 16 6 0 -3.895355 0.596400 2.261530 17 6 0 -2.411406 2.480576 2.156775 18 6 0 -3.345364 1.725668 2.854415 19 1 0 -3.948414 -0.653797 0.522535 20 1 0 -1.302872 2.699875 0.339028 21 1 0 -4.630812 0.008654 2.797971 22 1 0 -1.982385 3.365962 2.610773 23 1 0 -3.647471 2.019489 3.852290 24 1 0 3.652105 0.563117 -2.450582 25 1 0 4.295015 0.418811 -0.825343 26 6 0 3.037088 -2.137133 -2.744462 27 6 0 4.188345 -1.478832 -1.978530 28 1 0 1.643473 -0.692704 4.569703 29 1 0 3.981609 -0.543072 1.006260 30 1 0 -0.298635 -0.429583 0.749057 31 1 0 3.220467 -3.196016 -2.922690 32 1 0 2.929807 -1.654036 -3.718128 33 1 0 4.424291 -2.067880 -1.087895 34 1 0 1.639554 -2.685665 -1.145832 35 1 0 0.825014 -1.911981 -2.499963 36 1 0 3.844201 -0.705527 3.438684 37 1 0 -0.432917 -0.548820 3.222568 38 1 0 5.094751 -1.413894 -2.579799 39 8 0 -1.627542 1.783991 -2.291590 40 1 0 -2.407034 2.308121 -2.489580 41 8 0 -3.244373 -0.354276 -2.097083 42 1 0 -3.022360 -1.121954 -2.628217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803519 0.000000 3 C 2.774700 1.397003 0.000000 4 C 2.784007 1.394729 2.415495 0.000000 5 C 4.069384 2.410751 1.386495 2.784132 0.000000 6 C 4.073274 2.404869 2.775741 1.387088 2.403212 7 C 4.584132 2.780683 2.403751 2.408284 1.388298 8 O 2.585687 3.206601 4.593499 2.953455 5.500985 9 Si 3.949447 4.406639 5.793536 3.845357 6.553001 10 H 1.384830 2.659184 3.764642 3.235619 4.953242 11 C 1.818247 3.042550 3.893124 3.781627 5.103969 12 C 1.832060 2.968429 3.157666 4.275652 4.528204 13 C 4.880455 4.645414 5.898263 3.638233 6.287685 14 C 5.853623 5.392617 6.577718 4.177641 6.763304 15 C 5.058509 4.634870 5.720028 3.704302 6.004320 16 C 6.792228 6.028057 7.039871 4.704169 6.964706 17 C 6.116384 5.357059 6.241348 4.287132 6.226098 18 C 6.908259 6.012346 6.884298 4.753429 6.707926 19 H 6.113711 5.793069 7.022160 4.624123 7.267722 20 H 4.670435 4.462774 5.511249 3.830051 5.950682 21 H 7.640397 6.809670 7.771324 5.443609 7.592084 22 H 6.541083 5.719925 6.437807 4.787576 6.342763 23 H 7.820356 6.781763 7.515750 5.516493 7.165398 24 H 2.371398 3.789598 4.129995 4.987941 5.489231 25 H 2.484637 3.029033 2.806564 4.383804 4.065652 26 C 2.681013 4.035806 4.513276 5.054618 5.801591 27 C 2.671493 3.723610 3.770143 5.003628 5.067596 28 H 5.666767 3.863311 3.383861 3.388691 2.144260 29 H 2.921952 2.165189 1.081630 3.403966 2.129696 30 H 2.894019 2.136587 3.387264 1.081350 3.865024 31 H 3.628707 4.767188 5.143300 5.712147 6.329536 32 H 3.107708 4.726081 5.313523 5.708541 6.654855 33 H 3.020889 3.546796 3.304224 4.814720 4.455132 34 H 2.362667 2.919631 3.654114 3.501800 4.681376 35 H 2.394260 3.678418 4.739204 4.122908 5.898192 36 H 4.913830 3.389539 2.139198 3.866260 1.082147 37 H 4.918198 3.381321 3.858185 2.134216 3.387433 38 H 3.650778 4.735398 4.644874 6.050800 5.903279 39 O 4.330535 5.104237 6.409995 4.827990 7.291939 40 H 5.287109 5.992395 7.291394 5.612646 8.110421 41 O 5.287288 5.810888 7.203834 5.165193 7.924755 42 H 5.260319 5.939545 7.317834 5.421061 8.112536 6 7 8 9 10 6 C 0.000000 7 C 1.387132 0.000000 8 O 4.234680 5.356303 0.000000 9 Si 4.921891 6.186266 1.571552 0.000000 10 H 4.561428 5.276597 2.226144 3.165944 0.000000 11 C 5.021936 5.578680 2.844682 4.378674 2.734181 12 C 5.361620 5.467781 4.339467 5.632700 2.595781 13 C 4.247366 5.580628 2.900864 1.887740 4.220455 14 C 4.474879 5.840904 3.764385 2.882684 5.404837 15 C 4.131674 5.309270 3.684378 2.864138 4.307379 16 C 4.600943 5.856282 4.980747 4.183983 6.405743 17 C 4.266248 5.323298 4.920289 4.171596 5.506275 18 C 4.499733 5.602260 5.464382 4.699895 6.450523 19 H 5.002078 6.378642 3.810469 2.997898 5.753018 20 H 4.437526 5.479087 3.666249 2.966788 3.741569 21 H 5.196279 6.398243 5.776854 5.029624 7.349567 22 H 4.656669 5.502969 5.681756 5.010045 5.906394 23 H 5.033371 5.976703 6.506821 5.782730 7.416013 24 H 6.154317 6.366784 4.544283 5.669810 2.582514 25 H 5.269967 5.144864 5.029188 6.244605 3.179546 26 C 6.232050 6.552681 4.255437 5.721553 3.579384 27 C 6.037889 6.068899 4.955654 6.414014 3.714180 28 H 2.145723 1.082648 6.327962 7.055673 6.332165 29 H 3.857175 3.375460 5.167300 6.450813 3.992679 30 H 2.159961 3.397022 2.109608 2.832279 3.017737 31 H 6.801412 7.073198 4.962577 6.447631 4.597243 32 H 6.974008 7.384294 4.435269 5.744214 3.619979 33 H 5.662978 5.519205 5.295455 6.814130 4.276538 34 H 4.568093 5.071822 3.159086 4.715372 3.462945 35 H 5.420054 6.187762 2.341008 3.744098 2.817345 36 H 3.386105 2.148408 6.542184 7.620298 5.846046 37 H 1.082473 2.148940 4.561236 4.967075 5.244142 38 H 7.058137 6.999999 5.926034 7.336783 4.532266 39 O 5.951393 7.093195 2.664102 1.666222 3.122036 40 H 6.644532 7.825519 3.513675 2.245528 4.062425 41 O 6.140073 7.464499 2.731676 1.663299 4.624022 42 H 6.463706 7.743211 2.796431 2.228259 4.744959 11 12 13 14 15 11 C 0.000000 12 C 2.703338 0.000000 13 C 5.642217 6.600257 0.000000 14 C 6.386984 7.641406 1.397845 0.000000 15 C 6.203642 6.595451 1.398505 2.388441 0.000000 16 C 7.475819 8.526165 2.432568 1.390011 2.767038 17 C 7.318600 7.597495 2.434290 2.770116 1.389321 18 C 7.893146 8.507238 2.815531 2.406868 2.404614 19 H 6.336765 7.940029 2.145269 1.084486 3.374100 20 H 5.998759 6.028629 2.147395 3.375393 1.085494 21 H 8.178569 9.398724 3.410271 2.148569 3.850579 22 H 7.918364 7.848269 3.411752 3.853651 2.148231 23 H 8.846508 9.364736 3.898744 3.390022 3.387971 24 H 3.183340 1.092946 6.792881 7.945299 6.761956 25 H 3.640031 1.087359 6.965623 8.009979 6.762960 26 C 1.534183 2.449298 7.071709 7.890932 7.532878 27 C 2.480789 1.532951 7.521156 8.418088 7.722326 28 H 6.621406 6.502644 6.247359 6.344339 5.911292 29 H 3.944424 2.635535 6.758319 7.527390 6.569055 30 H 3.696522 4.627242 2.704384 3.282007 3.068398 31 H 2.173825 3.421274 7.803041 8.496035 8.369776 32 H 2.158141 2.762700 7.269999 8.186957 7.733443 33 H 2.807056 2.167589 7.735762 8.510489 7.930731 34 H 1.091987 3.336845 5.741258 6.282527 6.360925 35 H 1.085813 3.520167 5.231387 5.952826 5.970608 36 H 5.895160 5.052088 7.345946 7.806642 6.996768 37 H 5.768298 6.340498 3.951257 3.882636 3.882758 38 H 3.446030 2.179260 8.507024 9.451833 8.663937 39 O 5.038429 5.681981 2.838205 4.082188 3.208710 40 H 5.967942 6.613711 3.063775 4.193633 3.392882 41 O 5.242308 6.958379 2.784057 3.141872 4.041582 42 H 4.891743 6.872238 3.591099 3.881475 4.862352 16 17 18 19 20 16 C 0.000000 17 C 2.400666 0.000000 18 C 1.388975 1.388835 0.000000 19 H 2.142408 3.854533 3.385733 0.000000 20 H 3.852479 2.140361 3.383493 4.275475 0.000000 21 H 1.083564 3.383385 2.145624 2.466195 4.936017 22 H 3.384066 1.083551 2.146541 4.938064 2.462973 23 H 2.148755 2.148308 1.083215 4.280689 4.278210 24 H 8.897712 7.853061 8.857714 8.251558 6.074492 25 H 8.754570 7.623647 8.580436 8.421484 6.155920 26 C 8.977245 8.662069 9.327612 7.853075 7.193039 27 C 9.361138 8.736954 9.506994 8.552359 7.279157 28 H 6.137432 5.686297 5.803380 6.902918 6.171641 29 H 8.057336 7.164968 7.889701 7.945534 6.235995 30 H 4.034428 3.861929 4.284880 3.663669 3.312117 31 H 9.586109 9.473260 10.035340 8.350168 8.115475 32 H 9.348990 8.951986 9.695282 8.142090 7.302919 33 H 9.355937 8.828539 9.502650 8.642645 7.587358 34 H 7.281297 7.348982 7.766031 6.175542 6.314010 35 H 7.158609 7.173157 7.700254 5.788276 5.818676 36 H 7.936085 7.136327 7.611959 8.320544 6.906301 37 H 3.771419 3.771946 3.713648 4.433951 4.430084 38 H 10.406814 9.692494 10.517751 9.590676 8.146916 39 O 5.223433 4.570298 5.425466 4.387318 2.804355 40 H 5.264802 4.649556 5.456922 4.496848 3.061645 41 O 4.508334 5.179337 5.371564 2.729063 4.362557 42 H 5.255900 6.020601 6.186480 3.317225 5.134935 21 22 23 24 25 21 H 0.000000 22 H 4.280272 0.000000 23 H 2.474269 2.475251 0.000000 24 H 9.821480 8.075935 9.753514 0.000000 25 H 9.641941 7.739402 9.355507 1.753727 0.000000 26 C 9.701529 9.173751 10.270247 2.784953 3.434858 27 C 10.139285 9.089094 10.374812 2.163318 2.223121 28 H 6.557255 5.784205 5.988719 7.409190 6.113318 29 H 8.814104 7.309188 8.536361 3.644446 2.092418 30 H 4.812261 4.550512 5.180995 5.179913 4.929516 31 H 10.229294 10.037352 10.966787 3.813172 4.315146 32 H 10.118648 9.454363 10.680197 2.654082 3.811652 33 H 10.070097 9.178904 10.308509 3.061917 2.503853 34 H 7.882285 7.990789 8.664429 4.038233 4.097799 35 H 7.843659 7.864973 8.706934 3.757791 4.503093 36 H 8.529151 7.156226 7.982602 6.027422 4.432752 37 H 4.255983 4.254488 4.162466 7.078732 6.298828 38 H 11.204046 9.993744 11.383600 2.450816 2.660170 39 O 6.170501 5.163498 6.471695 5.421299 6.252221 40 H 6.179881 5.226179 6.468486 6.305532 7.159374 41 O 5.100538 6.131614 6.418122 6.966203 7.684879 42 H 5.771387 6.976385 7.228859 6.886182 7.692092 26 27 28 29 30 26 C 0.000000 27 C 1.531472 0.000000 28 H 7.584559 7.069209 0.000000 29 H 4.183427 3.134861 4.264668 0.000000 30 H 5.123227 5.354777 4.293990 4.289466 0.000000 31 H 1.089324 2.185623 8.055397 4.801468 5.789556 32 H 1.092207 2.154255 8.441975 4.965920 5.646049 33 H 2.161792 1.093562 6.452323 2.628021 5.325828 34 H 2.193082 2.940437 6.053036 3.835026 3.526626 35 H 2.236904 3.430962 7.220574 4.912392 3.743825 36 H 6.397829 5.482941 2.474383 2.441712 4.947053 37 H 7.083016 7.019430 2.479288 4.939644 2.480022 38 H 2.187274 1.089640 7.971626 3.854509 6.413952 39 O 6.110570 6.675968 7.994429 6.910398 3.988913 40 H 7.033044 7.622415 8.674389 7.820803 4.735941 41 O 6.561587 7.518243 8.273549 7.866460 4.096774 42 H 6.144998 7.248704 8.588614 7.912022 4.393635 31 32 33 34 35 31 H 0.000000 32 H 1.759235 0.000000 33 H 2.467459 3.053338 0.000000 34 H 2.432483 3.057077 2.853030 0.000000 35 H 2.750570 2.445530 3.869500 1.759470 0.000000 36 H 6.859931 7.277069 4.762607 5.458864 6.770417 37 H 7.623586 7.791192 6.669341 5.286223 6.015643 38 H 2.608922 2.457731 1.761531 3.951209 4.299432 39 O 6.978677 5.884255 7.273958 5.653715 4.440570 40 H 7.883646 6.759430 8.232929 6.566463 5.315591 41 O 7.109942 6.514420 7.922330 5.494815 4.375920 42 H 6.584933 6.074480 7.662896 5.135767 3.929743 36 37 38 39 40 36 H 0.000000 37 H 4.285440 0.000000 38 H 6.187714 8.060455 0.000000 39 O 8.305041 6.105332 7.449749 0.000000 40 H 9.127121 6.684900 8.374863 0.959959 0.000000 41 O 9.000888 6.020035 8.420024 2.687780 2.818430 42 H 9.172260 6.423814 8.122504 3.240887 3.487587 41 42 41 O 0.000000 42 H 0.959543 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3619063 0.1910741 0.1400650 Leave Link 202 at Wed Feb 28 19:10:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1986.3418592320 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030562228 Hartrees. Nuclear repulsion after empirical dispersion term = 1986.3388030092 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3633 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.51D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.77% GePol: Cavity surface area = 401.375 Ang**2 GePol: Cavity volume = 505.008 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153904204 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1986.3234125887 Hartrees. Leave Link 301 at Wed Feb 28 19:10:58 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43873 LenP2D= 94439. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 19:11:00 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:11:03 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000036 0.000028 -0.000019 Rot= 1.000000 0.000000 0.000005 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46512838591 Leave Link 401 at Wed Feb 28 19:11:11 2018, MaxMem= 3087007744 cpu: 97.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 7.06D-15 for 1307 1145. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 9.50D-13 for 1825 1775. E= -1478.98494895601 DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98494895601 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 1.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.25D-03 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -1478.98497355165 Delta-E= -0.000024595640 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98497355165 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-01 0.107D+01 Coeff: -0.723D-01 0.107D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=2.41D-04 DE=-2.46D-05 OVMax= 3.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 1.12D+00 E= -1478.98497447207 Delta-E= -0.000000920419 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98497447207 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.536D+00 0.528D+00 Coeff: -0.635D-01 0.536D+00 0.528D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.86D-04 DE=-9.20D-07 OVMax= 2.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.13D+00 7.98D-01 E= -1478.98497498519 Delta-E= -0.000000513126 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98497498519 IErMin= 4 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 5.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.142D-01 0.181D+00 0.815D+00 Coeff: -0.102D-01 0.142D-01 0.181D+00 0.815D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=2.48D-05 DE=-5.13D-07 OVMax= 7.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 1.00D+00 1.13D+00 8.88D-01 9.73D-01 E= -1478.98497502189 Delta-E= -0.000000036693 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98497502189 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.497D-01 0.285D-01 0.380D+00 0.640D+00 Coeff: 0.166D-02-0.497D-01 0.285D-01 0.380D+00 0.640D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.89D-05 DE=-3.67D-08 OVMax= 2.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.13D+00 9.16D-01 1.10D+00 9.06D-01 E= -1478.98497502864 Delta-E= -0.000000006748 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98497502864 IErMin= 6 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 6.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.205D-01-0.758D-02 0.577D-01 0.235D+00 0.734D+00 Coeff: 0.164D-02-0.205D-01-0.758D-02 0.577D-01 0.235D+00 0.734D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=3.93D-06 DE=-6.75D-09 OVMax= 1.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 1.13D+00 9.22D-01 1.12D+00 1.00D+00 CP: 9.99D-01 E= -1478.98497502934 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98497502934 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03-0.147D-02-0.713D-02-0.302D-01 0.937D-02 0.305D+00 Coeff-Com: 0.724D+00 Coeff: 0.456D-03-0.147D-02-0.713D-02-0.302D-01 0.937D-02 0.305D+00 Coeff: 0.724D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=3.65D-06 DE=-7.03D-10 OVMax= 4.75D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.13D+00 9.23D-01 1.13D+00 1.03D+00 CP: 1.15D+00 1.03D+00 E= -1478.98497502940 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98497502940 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 8.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-04 0.289D-02-0.192D-02-0.241D-01-0.354D-01 0.178D-01 Coeff-Com: 0.342D+00 0.699D+00 Coeff: -0.624D-04 0.289D-02-0.192D-02-0.241D-01-0.354D-01 0.178D-01 Coeff: 0.342D+00 0.699D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=5.79D-07 DE=-6.46D-11 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 1.00D+00 1.13D+00 9.24D-01 1.14D+00 1.05D+00 CP: 1.17D+00 1.14D+00 9.28D-01 E= -1478.98497502928 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98497502940 IErMin= 9 ErrMin= 3.04D-08 ErrMax= 3.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-04 0.132D-02-0.139D-03-0.701D-02-0.151D-01-0.208D-01 Coeff-Com: 0.659D-01 0.277D+00 0.699D+00 Coeff: -0.661D-04 0.132D-02-0.139D-03-0.701D-02-0.151D-01-0.208D-01 Coeff: 0.659D-01 0.277D+00 0.699D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.00D-09 MaxDP=2.97D-07 DE= 1.24D-10 OVMax= 3.99D-07 Error on total polarization charges = 0.00872 SCF Done: E(RM062X) = -1478.98497503 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473689126640D+03 PE=-7.452903825021D+03 EE= 2.513906310762D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.66 (included in total energy above) Leave Link 502 at Wed Feb 28 19:28:02 2018, MaxMem= 3087007744 cpu: 12056.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:28:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49134902D+02 Leave Link 801 at Wed Feb 28 19:28:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:28:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:28:06 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:28:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:28:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43873 LenP2D= 94439. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Wed Feb 28 19:28:28 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:28:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:32:54 2018, MaxMem= 3087007744 cpu: 3173.2 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.98256783D+00-9.83493346D-01 2.55099993D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001625638 0.000955500 -0.000667197 2 6 -0.000426627 0.000096503 -0.000187393 3 6 -0.000294816 0.000113147 -0.000377415 4 6 -0.000269723 -0.000023325 0.000109171 5 6 -0.000014916 0.000025169 -0.000366400 6 6 -0.000012011 -0.000088212 0.000114864 7 6 0.000125353 -0.000064219 -0.000103887 8 8 0.000793229 -0.000146381 0.000674455 9 14 0.001201603 -0.000429039 0.000517609 10 1 0.000045502 0.000048754 0.000003104 11 6 -0.000681024 0.000500007 -0.000677595 12 6 -0.000390454 -0.000017141 0.000116991 13 6 0.000226744 -0.000075478 0.000052768 14 6 0.000141269 -0.000039851 -0.000022981 15 6 0.000146015 -0.000032064 0.000042261 16 6 -0.000011263 0.000036295 -0.000091333 17 6 -0.000012372 0.000043167 -0.000029355 18 6 -0.000086474 0.000074555 -0.000095808 19 1 0.000017441 -0.000006344 -0.000001710 20 1 0.000018619 -0.000006037 0.000008767 21 1 -0.000005429 0.000005148 -0.000011773 22 1 -0.000005666 0.000005838 -0.000002500 23 1 -0.000016700 0.000010661 -0.000012164 24 1 -0.000010372 -0.000026763 -0.000011089 25 1 -0.000041024 0.000017964 0.000003132 26 6 -0.000208571 0.000002137 0.000149566 27 6 -0.000434232 -0.000157206 0.000639473 28 1 0.000028795 -0.000010058 -0.000009039 29 1 -0.000031097 0.000013828 -0.000043463 30 1 -0.000031772 -0.000005641 0.000030112 31 1 -0.000033104 -0.000011303 0.000038029 32 1 0.000048710 -0.000005125 -0.000012754 33 1 -0.000088596 -0.000015028 0.000080285 34 1 -0.000116869 0.000109665 -0.000141155 35 1 0.000042029 0.000079420 -0.000073702 36 1 0.000008485 0.000002437 -0.000047855 37 1 0.000006704 -0.000013404 0.000023315 38 1 0.000000870 -0.000040551 0.000089306 39 8 0.000925069 -0.000405911 0.000154889 40 1 0.000068243 -0.000017707 0.000006482 41 8 0.000937400 -0.000476572 0.000130724 42 1 0.000066667 -0.000026832 0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625638 RMS 0.000311111 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:32:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 300 Point Number: 43 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.943828 -0.343646 -1.078323 2 6 1.837661 -0.447980 0.719043 3 6 3.007682 -0.540269 1.476773 4 6 0.596377 -0.467216 1.354742 5 6 2.933772 -0.634146 2.858110 6 6 0.535055 -0.549503 2.738029 7 6 1.697749 -0.629760 3.490249 8 8 -0.624937 -0.491034 -1.334257 9 14 -1.920994 0.393476 -1.421734 10 1 1.223309 0.723656 -1.587707 11 6 1.750639 -1.936894 -1.932875 12 6 3.689108 -0.087329 -1.573040 13 6 -2.564081 0.963715 0.258989 14 6 -3.506482 0.224652 0.979847 15 6 -2.030900 2.099889 0.875953 16 6 -3.895355 0.596400 2.261530 17 6 -2.411406 2.480576 2.156775 18 6 -3.345364 1.725668 2.854415 19 1 -3.948414 -0.653797 0.522535 20 1 -1.302872 2.699875 0.339028 21 1 -4.630812 0.008654 2.797971 22 1 -1.982385 3.365962 2.610773 23 1 -3.647471 2.019489 3.852290 24 1 3.652105 0.563117 -2.450582 25 1 4.295015 0.418811 -0.825343 26 6 3.037088 -2.137133 -2.744462 27 6 4.188345 -1.478832 -1.978530 28 1 1.643473 -0.692704 4.569703 29 1 3.981609 -0.543072 1.006260 30 1 -0.298635 -0.429583 0.749057 31 1 3.220467 -3.196016 -2.922690 32 1 2.929807 -1.654036 -3.718128 33 1 4.424291 -2.067880 -1.087895 34 1 1.639554 -2.685665 -1.145832 35 1 0.825014 -1.911981 -2.499963 36 1 3.844201 -0.705527 3.438684 37 1 -0.432917 -0.548820 3.222568 38 1 5.094751 -1.413894 -2.579799 39 8 -1.627542 1.783991 -2.291590 40 1 -2.407034 2.308121 -2.489580 41 8 -3.244373 -0.354276 -2.097083 42 1 -3.022360 -1.121954 -2.628217 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 4.79143 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. Point Number 44 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:32:55 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.940278 -0.341595 -1.079785 2 6 0 1.835202 -0.447449 0.717951 3 6 0 3.006004 -0.539638 1.474593 4 6 0 0.594827 -0.467362 1.355388 5 6 0 2.933706 -0.634006 2.856005 6 6 0 0.535000 -0.550013 2.738706 7 6 0 1.698482 -0.630130 3.489663 8 8 0 -0.621583 -0.491634 -1.331377 9 14 0 -1.918032 0.392427 -1.420469 10 1 0 1.224860 0.729187 -1.588579 11 6 0 1.747150 -1.933740 -1.936823 12 6 0 3.686838 -0.087404 -1.572377 13 6 0 -2.562780 0.963291 0.259289 14 6 0 -3.505671 0.224423 0.979708 15 6 0 -2.030061 2.099705 0.876197 16 6 0 -3.895420 0.596605 2.261001 17 6 0 -2.411477 2.480821 2.156610 18 6 0 -3.345861 1.726091 2.853865 19 1 0 -3.947205 -0.654230 0.522406 20 1 0 -1.301583 2.699463 0.339625 21 1 0 -4.631195 0.009005 2.797160 22 1 0 -1.982780 3.366362 2.610604 23 1 0 -3.648629 2.020222 3.851448 24 1 0 3.651372 0.561239 -2.451376 25 1 0 4.292153 0.420039 -0.825093 26 6 0 3.035975 -2.137045 -2.743759 27 6 0 4.185850 -1.479791 -1.974798 28 1 0 1.645472 -0.693403 4.569163 29 1 0 3.979486 -0.542106 1.003239 30 1 0 -0.300914 -0.429978 0.751016 31 1 0 3.218135 -3.196484 -2.920129 32 1 0 2.932936 -1.654799 -3.718424 33 1 0 4.418031 -2.068471 -1.082794 34 1 0 1.631222 -2.682271 -1.150724 35 1 0 0.823928 -1.906775 -2.507120 36 1 0 3.844876 -0.705368 3.435426 37 1 0 -0.432497 -0.549745 3.224209 38 1 0 5.094354 -1.416813 -2.573262 39 8 0 -1.623570 1.782259 -2.290928 40 1 0 -2.402531 2.307059 -2.489207 41 8 0 -3.240344 -0.356332 -2.096535 42 1 0 -3.017770 -1.123646 -2.627967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803913 0.000000 3 C 2.774859 1.397063 0.000000 4 C 2.784982 1.394724 2.415204 0.000000 5 C 4.069748 2.410973 1.386518 2.783878 0.000000 6 C 4.074202 2.405098 2.775600 1.387076 2.403040 7 C 4.584930 2.781089 2.403812 2.408252 1.388278 8 O 2.578555 3.199608 4.586411 2.949398 5.494954 9 Si 3.942260 4.400569 5.787596 3.841755 6.548371 10 H 1.384654 2.660276 3.763697 3.239693 4.953057 11 C 1.818444 3.043787 3.894354 3.783750 5.105725 12 C 1.832411 2.967118 3.154691 4.275127 4.525102 13 C 4.875795 4.641423 5.894669 3.635751 6.285352 14 C 5.849808 5.389328 6.574999 4.175378 6.761875 15 C 5.054642 4.631770 5.717181 3.702633 6.002649 16 C 6.789437 6.025868 7.038405 4.702603 6.964581 17 C 6.113760 5.355258 6.239986 4.286211 6.225936 18 C 6.905954 6.010809 6.883467 4.752440 6.708429 19 H 6.109600 5.789406 7.019039 4.621561 7.265880 20 H 4.666092 4.459328 5.507743 3.828436 5.948265 21 H 7.637924 6.807771 7.770264 5.442144 7.592407 22 H 6.538983 5.718766 6.437028 4.787177 6.343106 23 H 7.818639 6.780900 7.515748 5.515914 7.166796 24 H 2.371542 3.789533 4.128154 4.989183 5.487436 25 H 2.485210 3.028221 2.804231 4.383172 4.062865 26 C 2.681977 4.034851 4.510776 5.054706 5.798875 27 C 2.671915 3.720507 3.764867 5.001060 5.061608 28 H 5.667566 3.863720 3.383941 3.388702 2.144291 29 H 2.921911 2.165248 1.081594 3.403750 2.129517 30 H 2.895270 2.136444 3.386931 1.081210 3.864631 31 H 3.629074 4.765010 5.139787 5.710508 6.325419 32 H 3.110030 4.726958 5.311906 5.711421 6.653205 33 H 3.020160 3.541383 3.297177 4.808864 4.446914 34 H 2.362058 2.920271 3.656938 3.501504 4.684627 35 H 2.394433 3.681493 4.741789 4.128361 5.902052 36 H 4.913956 3.389688 2.139168 3.866009 1.082152 37 H 4.919121 3.381457 3.858050 2.134168 3.387328 38 H 3.651679 4.732211 4.638510 6.048264 5.895603 39 O 4.321879 5.097848 6.403383 4.824697 7.286839 40 H 5.278430 5.985947 7.284754 5.609142 8.105342 41 O 5.279474 5.804378 7.197459 5.161069 7.919826 42 H 5.252686 5.933274 7.311492 5.417442 8.107635 6 7 8 9 10 6 C 0.000000 7 C 1.387100 0.000000 8 O 4.231627 5.352038 0.000000 9 Si 4.919786 6.183381 1.571713 0.000000 10 H 4.564828 5.278314 2.228431 3.165350 0.000000 11 C 5.024398 5.581086 2.838508 4.371640 2.735917 12 C 5.360367 5.465562 4.334048 5.627423 2.593920 13 C 4.246627 5.579665 2.900909 1.887637 4.220857 14 C 4.474466 5.840663 3.764547 2.882650 5.406367 15 C 4.131522 5.308882 3.684050 2.863918 4.306733 16 C 4.601256 5.857152 4.980708 4.183895 6.407348 17 C 4.266909 5.324172 4.919885 4.171376 5.506143 18 C 4.500555 5.603697 5.464087 4.699712 6.451404 19 H 5.001300 6.378007 3.810867 2.997965 5.755028 20 H 4.437084 5.478076 3.665753 2.966540 3.739368 21 H 5.196680 6.399442 5.776889 5.029578 7.351649 22 H 4.657640 5.504214 5.681215 5.009794 5.905657 23 H 5.034585 5.978867 6.506466 5.782542 7.416977 24 H 6.154966 6.366246 4.541045 5.666528 2.580812 25 H 5.268573 5.142674 5.023173 6.238721 3.175967 26 C 6.231451 6.550973 4.252050 5.717649 3.581880 27 C 6.034096 6.063766 4.949935 6.408577 3.714325 28 H 2.145760 1.082651 6.324289 7.053601 6.333914 29 H 3.856992 3.375356 5.159730 6.444256 3.990197 30 H 2.159646 3.396739 2.107840 2.829623 3.024128 31 H 6.798930 7.069721 4.958204 6.442785 4.599681 32 H 6.976043 7.384466 4.436840 5.744878 3.624521 33 H 5.655750 5.511092 5.286390 6.805567 4.275400 34 H 4.569014 5.074347 3.147484 4.703587 3.463365 35 H 5.426138 6.193228 2.339764 3.739717 2.820063 36 H 3.385976 2.148397 6.535851 7.615510 5.844918 37 H 1.082480 2.148953 4.559879 4.966643 5.248374 38 H 7.053798 6.993560 5.922008 7.333202 4.532980 39 O 5.949465 7.090196 2.663701 1.666145 3.117019 40 H 6.642516 7.822549 3.513549 2.245608 4.056941 41 O 6.137612 7.461406 2.731608 1.663193 4.623247 42 H 6.461610 7.740283 2.796836 2.228441 4.744810 11 12 13 14 15 11 C 0.000000 12 C 2.702623 0.000000 13 C 5.638368 6.596718 0.000000 14 C 6.384038 7.638230 1.397846 0.000000 15 C 6.200732 6.592564 1.398500 2.388477 0.000000 16 C 7.474153 8.523691 2.432538 1.390013 2.767049 17 C 7.317016 7.595431 2.434259 2.770143 1.389311 18 C 7.892010 8.505248 2.815476 2.406867 2.404597 19 H 6.333295 7.936499 2.145282 1.084485 3.374131 20 H 5.995294 6.025506 2.147409 3.375431 1.085495 21 H 8.177293 9.396373 3.410248 2.148567 3.850587 22 H 7.917231 7.846681 3.411720 3.853674 2.148215 23 H 8.846034 9.363175 3.898689 3.390017 3.387949 24 H 3.180527 1.092994 6.791542 7.944120 6.761531 25 H 3.640503 1.087354 6.961401 8.006349 6.759145 26 C 1.534129 2.448834 7.069402 7.888845 7.531192 27 C 2.480881 1.532872 7.516901 8.413854 7.718712 28 H 6.623944 6.500225 6.247323 6.345145 5.911767 29 H 3.945116 2.631767 6.754326 7.524340 6.565817 30 H 3.698695 4.627924 2.701672 3.278873 3.066743 31 H 2.173755 3.420891 7.799449 8.492403 8.366915 32 H 2.158240 2.762356 7.271829 8.188991 7.735514 33 H 2.807334 2.167708 7.728162 8.502725 7.923965 34 H 1.091645 3.337167 5.733054 6.274972 6.354580 35 H 1.085497 3.518538 5.230687 5.953604 5.970257 36 H 5.896644 5.048262 7.343727 7.805486 6.995211 37 H 5.770836 6.339552 3.951979 3.883493 3.883935 38 H 3.446164 2.179495 8.504114 9.448687 8.661521 39 O 5.029492 5.675596 2.838385 4.082428 3.208845 40 H 5.958973 6.607151 3.063596 4.193764 3.392296 41 O 5.233433 6.952188 2.783955 3.141806 4.041539 42 H 4.882457 6.865845 3.591457 3.882094 4.862584 16 17 18 19 20 16 C 0.000000 17 C 2.400679 0.000000 18 C 1.388971 1.388833 0.000000 19 H 2.142424 3.854559 3.385741 0.000000 20 H 3.852492 2.140351 3.383479 4.275509 0.000000 21 H 1.083561 3.383390 2.145619 2.466217 4.936026 22 H 3.384076 1.083547 2.146545 4.938086 2.462952 23 H 2.148747 2.148295 1.083214 4.280696 4.278188 24 H 8.897293 7.853436 8.857976 8.249795 6.073998 25 H 8.751657 7.620762 8.577864 8.417649 6.151602 26 C 8.975785 8.661007 9.326578 7.850565 7.191208 27 C 9.357369 8.733825 9.503702 8.547758 7.275619 28 H 6.139481 5.688141 5.805998 6.903319 6.171358 29 H 8.055605 7.163292 7.888615 7.942052 6.232001 30 H 4.031675 3.860430 4.282792 3.660326 3.311190 31 H 9.583022 9.470882 10.032786 8.346029 8.112708 32 H 9.351406 8.954447 9.697871 8.143839 7.304691 33 H 9.348640 8.822243 9.495999 8.634461 7.580926 34 H 7.275621 7.344344 7.761555 6.166940 6.307578 35 H 7.160596 7.174205 7.702274 5.788835 5.817145 36 H 7.936410 7.136464 7.612944 8.318944 6.903832 37 H 3.772761 3.773654 3.715411 4.434391 4.430969 38 H 10.403846 9.690240 10.515170 9.587204 8.144731 39 O 5.223709 4.570490 5.425711 4.387551 2.804416 40 H 5.264869 4.649074 5.456722 4.497228 3.060777 41 O 4.508363 5.179353 5.371599 2.728965 4.362517 42 H 5.256571 6.020959 6.187012 3.317989 5.134984 21 22 23 24 25 21 H 0.000000 22 H 4.280275 0.000000 23 H 2.474258 2.475245 0.000000 24 H 9.821049 8.076882 9.754191 0.000000 25 H 9.639284 7.736899 9.353429 1.753663 0.000000 26 C 9.700145 9.173037 10.269545 2.782974 3.434814 27 C 10.135501 9.086424 10.371803 2.163006 2.223168 28 H 6.559720 5.786351 5.992194 7.408490 6.110865 29 H 8.812814 7.308102 8.536155 3.641345 2.089565 30 H 4.809443 4.549608 5.179126 5.182508 4.929798 31 H 10.226169 10.035411 10.964521 3.811549 4.315313 32 H 10.121124 9.456898 10.682965 2.651865 3.811009 33 H 10.062725 9.173275 10.302191 3.062051 2.504982 34 H 7.876967 7.987150 8.660946 4.036467 4.100112 35 H 7.846271 7.866046 8.709561 3.753484 4.502428 36 H 8.530035 7.156877 7.984644 6.024631 4.429291 37 H 4.257186 4.256264 4.164333 7.079868 6.297590 38 H 11.200924 9.991850 11.381119 2.451478 2.659633 39 O 6.170808 5.163665 6.471960 5.416793 6.245005 40 H 6.180102 5.225551 6.468302 6.300719 7.151846 41 O 5.100606 6.131646 6.418193 6.961580 7.678400 42 H 5.772178 6.976676 7.229433 6.880950 7.685589 26 27 28 29 30 26 C 0.000000 27 C 1.531502 0.000000 28 H 7.582641 7.063665 0.000000 29 H 4.180197 3.128985 4.264543 0.000000 30 H 5.124682 5.353804 4.293724 4.289290 0.000000 31 H 1.089357 2.185671 8.051595 4.797729 5.789177 32 H 1.092313 2.154217 8.441916 4.962606 5.651006 33 H 2.161848 1.093675 6.443796 2.621764 5.321274 34 H 2.192799 2.941290 6.055816 3.838517 3.524569 35 H 2.236554 3.430481 7.226409 4.913501 3.749887 36 H 6.394244 5.475995 2.474445 2.441374 4.946663 37 H 7.082829 7.015967 2.479415 4.939469 2.479585 38 H 2.187402 1.089727 7.964443 3.847000 6.413547 39 O 6.105519 6.670102 7.992271 6.902785 3.987083 40 H 7.027959 7.616535 8.672352 7.813133 4.733625 41 O 6.556067 7.511680 8.271418 7.859329 4.093192 42 H 6.139072 7.241934 8.586595 7.904773 4.390900 31 32 33 34 35 31 H 0.000000 32 H 1.759376 0.000000 33 H 2.467380 3.053388 0.000000 34 H 2.431770 3.056672 2.854413 0.000000 35 H 2.750664 2.445130 3.869422 1.758673 0.000000 36 H 6.855038 7.273969 4.754037 5.462708 6.773726 37 H 7.621367 7.794064 6.662163 5.286458 6.022314 38 H 2.609165 2.457592 1.761695 3.951998 4.298951 39 O 6.973226 5.883270 7.265580 5.641433 4.432376 40 H 7.878234 6.758291 8.224556 6.554091 5.307236 41 O 7.103290 6.513519 7.912635 5.480575 4.369298 42 H 6.577882 6.073065 7.653194 5.121004 3.922568 36 37 38 39 40 36 H 0.000000 37 H 4.285412 0.000000 38 H 6.178324 8.056585 0.000000 39 O 8.299598 6.105213 7.446092 0.000000 40 H 9.121737 6.684720 8.371235 0.959953 0.000000 41 O 8.995819 6.019280 8.415408 2.687995 2.819534 42 H 9.167093 6.423469 8.117604 3.240628 3.488195 41 42 41 O 0.000000 42 H 0.959547 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3621620 0.1912589 0.1401998 Leave Link 202 at Wed Feb 28 19:32:57 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1986.9291713709 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030574137 Hartrees. Nuclear repulsion after empirical dispersion term = 1986.9261139572 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3630 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.82D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.83% GePol: Cavity surface area = 401.206 Ang**2 GePol: Cavity volume = 504.845 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153864343 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1986.9107275228 Hartrees. Leave Link 301 at Wed Feb 28 19:32:57 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43882 LenP2D= 94464. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 19:33:00 2018, MaxMem= 3087007744 cpu: 34.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:33:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000022 -0.000012 Rot= 1.000000 0.000001 0.000005 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46506298692 Leave Link 401 at Wed Feb 28 19:33:09 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 1806 160. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-12 for 1819 1774. E= -1478.98504645169 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98504645169 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.19D-03 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98507007212 Delta-E= -0.000023620427 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98507007212 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 1.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-01 0.108D+01 Coeff: -0.769D-01 0.108D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=2.08D-04 DE=-2.36D-05 OVMax= 3.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.12D+00 E= -1478.98507097570 Delta-E= -0.000000903578 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98507097570 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.531D+00 0.531D+00 Coeff: -0.620D-01 0.531D+00 0.531D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.75D-04 DE=-9.04D-07 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.13D+00 8.26D-01 E= -1478.98507140733 Delta-E= -0.000000431635 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98507140733 IErMin= 4 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-08 BMatP= 4.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-02-0.452D-02 0.191D+00 0.821D+00 Coeff: -0.821D-02-0.452D-02 0.191D+00 0.821D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=2.56D-05 DE=-4.32D-07 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.13D+00 9.26D-01 9.78D-01 E= -1478.98507144601 Delta-E= -0.000000038683 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98507144601 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 3.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.504D-01 0.326D-01 0.351D+00 0.665D+00 Coeff: 0.192D-02-0.504D-01 0.326D-01 0.351D+00 0.665D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.74D-05 DE=-3.87D-08 OVMax= 2.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.13D+00 9.58D-01 1.09D+00 9.20D-01 E= -1478.98507145098 Delta-E= -0.000000004965 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98507145098 IErMin= 6 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.202D-01-0.733D-02 0.522D-01 0.265D+00 0.709D+00 Coeff: 0.164D-02-0.202D-01-0.733D-02 0.522D-01 0.265D+00 0.709D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=3.51D-06 DE=-4.96D-09 OVMax= 9.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.13D+00 9.64D-01 1.11D+00 1.02D+00 CP: 9.69D-01 E= -1478.98507145150 Delta-E= -0.000000000526 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98507145150 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 4.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.374D-03-0.834D-02-0.349D-01 0.801D-02 0.299D+00 Coeff-Com: 0.736D+00 Coeff: 0.393D-03-0.374D-03-0.834D-02-0.349D-01 0.801D-02 0.299D+00 Coeff: 0.736D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.77D-06 DE=-5.26D-10 OVMax= 4.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.13D+00 9.65D-01 1.13D+00 1.05D+00 CP: 1.12D+00 1.03D+00 E= -1478.98507145166 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98507145166 IErMin= 8 ErrMin= 9.85D-08 ErrMax= 9.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-04 0.301D-02-0.256D-02-0.240D-01-0.367D-01 0.283D-01 Coeff-Com: 0.335D+00 0.697D+00 Coeff: -0.684D-04 0.301D-02-0.256D-02-0.240D-01-0.367D-01 0.283D-01 Coeff: 0.335D+00 0.697D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=5.17D-07 DE=-1.60D-10 OVMax= 1.69D-06 Error on total polarization charges = 0.00872 SCF Done: E(RM062X) = -1478.98507145 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473688952187D+03 PE=-7.454076178272D+03 EE= 2.514491427111D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.66 (included in total energy above) Leave Link 502 at Wed Feb 28 19:48:26 2018, MaxMem= 3087007744 cpu: 10917.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 19:48:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48752936D+02 Leave Link 801 at Wed Feb 28 19:48:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 19:48:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 19:48:27 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 19:48:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 19:48:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43882 LenP2D= 94464. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Wed Feb 28 19:48:50 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 19:48:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 19:53:14 2018, MaxMem= 3087007744 cpu: 3165.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.95985391D+00-9.77034052D-01 2.50927045D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001655703 0.000895221 -0.000669483 2 6 -0.000437135 0.000092954 -0.000191427 3 6 -0.000297007 0.000109417 -0.000385268 4 6 -0.000271308 -0.000028223 0.000115470 5 6 -0.000009441 0.000024698 -0.000375048 6 6 -0.000006004 -0.000090396 0.000120994 7 6 0.000135357 -0.000064585 -0.000104456 8 8 0.000801299 -0.000131873 0.000675023 9 14 0.001219058 -0.000423650 0.000519786 10 1 0.000027868 0.000105018 -0.000020312 11 6 -0.000477733 0.000607578 -0.000713907 12 6 -0.000407136 -0.000005519 0.000109468 13 6 0.000230178 -0.000073780 0.000052310 14 6 0.000143545 -0.000039385 -0.000024950 15 6 0.000148728 -0.000031012 0.000044003 16 6 -0.000011089 0.000036193 -0.000094938 17 6 -0.000011826 0.000043398 -0.000029372 18 6 -0.000087764 0.000074668 -0.000097192 19 1 0.000017250 -0.000005692 -0.000001937 20 1 0.000018094 -0.000005723 0.000009191 21 1 -0.000005227 0.000004966 -0.000012133 22 1 -0.000005567 0.000005415 -0.000002324 23 1 -0.000016185 0.000009891 -0.000012876 24 1 -0.000013067 -0.000034184 -0.000003371 25 1 -0.000043054 0.000020796 0.000000850 26 6 -0.000176330 0.000027262 0.000095559 27 6 -0.000426359 -0.000180177 0.000668841 28 1 0.000029648 -0.000009305 -0.000010048 29 1 -0.000031988 0.000012340 -0.000041871 30 1 -0.000029566 -0.000006234 0.000031712 31 1 -0.000035680 0.000006626 0.000033574 32 1 0.000041610 -0.000037789 0.000048651 33 1 -0.000093417 0.000022067 0.000032026 34 1 -0.000162240 -0.000047544 0.000015203 35 1 -0.000082124 0.000094023 -0.000167445 36 1 0.000007934 0.000002771 -0.000048239 37 1 0.000008548 -0.000013063 0.000023136 38 1 -0.000048476 -0.000041990 0.000115495 39 8 0.000931776 -0.000404730 0.000156926 40 1 0.000062511 -0.000013043 0.000004794 41 8 0.000952839 -0.000485156 0.000130068 42 1 0.000065184 -0.000022251 0.000003516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655703 RMS 0.000312503 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 19:53:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 300 Point Number: 44 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.940278 -0.341595 -1.079785 2 6 1.835202 -0.447449 0.717951 3 6 3.006004 -0.539638 1.474593 4 6 0.594827 -0.467362 1.355388 5 6 2.933706 -0.634006 2.856005 6 6 0.535000 -0.550013 2.738706 7 6 1.698482 -0.630130 3.489663 8 8 -0.621583 -0.491634 -1.331377 9 14 -1.918032 0.392427 -1.420469 10 1 1.224860 0.729187 -1.588579 11 6 1.747150 -1.933740 -1.936823 12 6 3.686838 -0.087404 -1.572377 13 6 -2.562780 0.963291 0.259289 14 6 -3.505671 0.224423 0.979708 15 6 -2.030061 2.099705 0.876197 16 6 -3.895420 0.596605 2.261001 17 6 -2.411477 2.480821 2.156610 18 6 -3.345861 1.726091 2.853865 19 1 -3.947205 -0.654230 0.522406 20 1 -1.301583 2.699463 0.339625 21 1 -4.631195 0.009005 2.797160 22 1 -1.982780 3.366362 2.610604 23 1 -3.648629 2.020222 3.851448 24 1 3.651372 0.561239 -2.451376 25 1 4.292153 0.420039 -0.825093 26 6 3.035975 -2.137045 -2.743759 27 6 4.185850 -1.479791 -1.974798 28 1 1.645472 -0.693403 4.569163 29 1 3.979486 -0.542106 1.003239 30 1 -0.300914 -0.429978 0.751016 31 1 3.218135 -3.196484 -2.920129 32 1 2.932936 -1.654799 -3.718424 33 1 4.418031 -2.068471 -1.082794 34 1 1.631222 -2.682271 -1.150724 35 1 0.823928 -1.906775 -2.507120 36 1 3.844876 -0.705368 3.435426 37 1 -0.432497 -0.549745 3.224209 38 1 5.094354 -1.416813 -2.573262 39 8 -1.623570 1.782259 -2.290928 40 1 -2.402531 2.307059 -2.489207 41 8 -3.240344 -0.356332 -2.096535 42 1 -3.017770 -1.123646 -2.627967 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 4.90293 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. Point Number 45 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 19:53:14 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.936663 -0.339678 -1.081223 2 6 0 1.832734 -0.446931 0.716871 3 6 0 3.004335 -0.539034 1.472406 4 6 0 0.593296 -0.467526 1.356065 5 6 0 2.933666 -0.633865 2.853889 6 6 0 0.534982 -0.550519 2.739408 7 6 0 1.699256 -0.630479 3.489083 8 8 0 -0.618184 -0.492144 -1.328535 9 14 0 -1.915068 0.391408 -1.419219 10 1 0 1.226894 0.735216 -1.589632 11 6 0 1.743790 -1.930751 -1.940735 12 6 0 3.684447 -0.087445 -1.571716 13 6 0 -2.561481 0.962881 0.259580 14 6 0 -3.504862 0.224205 0.979556 15 6 0 -2.029226 2.099532 0.876441 16 6 0 -3.895481 0.596807 2.260462 17 6 0 -2.411544 2.481064 2.156448 18 6 0 -3.346350 1.726502 2.853314 19 1 0 -3.946017 -0.654635 0.522254 20 1 0 -1.300317 2.699082 0.340223 21 1 0 -4.631563 0.009340 2.796337 22 1 0 -1.983159 3.366745 2.610451 23 1 0 -3.649749 2.020911 3.850619 24 1 0 3.650315 0.559341 -2.452137 25 1 0 4.289174 0.421431 -0.824940 26 6 0 3.035052 -2.137067 -2.742828 27 6 0 4.183374 -1.480573 -1.971175 28 1 0 1.647524 -0.694033 4.568627 29 1 0 3.977372 -0.541229 1.000230 30 1 0 -0.303167 -0.430390 0.753020 31 1 0 3.216126 -3.196905 -2.917618 32 1 0 2.935664 -1.655788 -3.718143 33 1 0 4.412530 -2.068577 -1.078170 34 1 0 1.620719 -2.680014 -1.155520 35 1 0 0.823063 -1.900323 -2.515694 36 1 0 3.845571 -0.705193 3.432161 37 1 0 -0.432030 -0.550641 3.225879 38 1 0 5.093379 -1.419198 -2.567231 39 8 0 -1.619668 1.780577 -2.290272 40 1 0 -2.398123 2.306033 -2.488812 41 8 0 -3.236315 -0.358374 -2.095973 42 1 0 -3.013263 -1.125225 -2.627848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804285 0.000000 3 C 2.775011 1.397128 0.000000 4 C 2.785920 1.394704 2.414903 0.000000 5 C 4.070094 2.411191 1.386536 2.783608 0.000000 6 C 4.075094 2.405317 2.775452 1.387057 2.402860 7 C 4.585698 2.781486 2.403867 2.408208 1.388254 8 O 2.571313 3.192604 4.579313 2.945397 5.488933 9 Si 3.935042 4.394509 5.781673 3.838210 6.543764 10 H 1.384792 2.661667 3.762857 3.244252 4.953012 11 C 1.818647 3.045078 3.895559 3.785968 5.107459 12 C 1.832746 2.965755 3.151693 4.274527 4.521972 13 C 4.871110 4.637435 5.891095 3.633313 6.283047 14 C 5.845936 5.386034 6.572297 4.173147 6.760477 15 C 5.050789 4.628679 5.714363 3.701006 6.001004 16 C 6.786587 6.023663 7.036948 4.701049 6.964478 17 C 6.111137 5.353450 6.238641 4.285307 6.225790 18 C 6.903616 6.009253 6.882643 4.751456 6.708944 19 H 6.105429 5.785756 7.015950 4.619049 7.264089 20 H 4.661825 4.455925 5.504295 3.826893 5.945894 21 H 7.635370 6.805843 7.769199 5.440674 7.592740 22 H 6.536898 5.717588 6.436253 4.786778 6.343446 23 H 7.816869 6.779988 7.515721 5.515302 7.168170 24 H 2.371548 3.789300 4.126227 4.990212 5.485547 25 H 2.485815 3.027430 2.801982 4.382527 4.060152 26 C 2.682908 4.033813 4.508087 5.054747 5.795959 27 C 2.672334 3.717461 3.759638 4.998544 5.055682 28 H 5.668331 3.864115 3.384013 3.388695 2.144320 29 H 2.921911 2.165331 1.081552 3.403531 2.129308 30 H 2.896466 2.136271 3.386575 1.081059 3.864212 31 H 3.629480 4.762945 5.136287 5.709038 6.321333 32 H 3.111831 4.727275 5.309769 5.713688 6.651009 33 H 3.019772 3.536560 3.290586 4.803688 4.439203 34 H 2.362735 2.921893 3.661173 3.501251 4.688914 35 H 2.394457 3.685276 4.745102 4.134757 5.906858 36 H 4.914078 3.389840 2.139141 3.865740 1.082154 37 H 4.919994 3.381573 3.857903 2.134106 3.387213 38 H 3.652183 4.728894 4.632220 6.045550 5.888094 39 O 4.313325 5.091540 6.396855 4.821510 7.281811 40 H 5.269864 5.979579 7.278202 5.605739 8.100335 41 O 5.271600 5.797861 7.191084 5.156976 7.914903 42 H 5.245083 5.927133 7.305285 5.414000 8.102891 6 7 8 9 10 6 C 0.000000 7 C 1.387062 0.000000 8 O 4.228636 5.347813 0.000000 9 Si 4.917738 6.180535 1.571876 0.000000 10 H 4.568638 5.280303 2.231344 3.165307 0.000000 11 C 5.026928 5.583513 2.832543 4.364819 2.738217 12 C 5.359046 5.463292 4.328458 5.622022 2.591652 13 C 4.245940 5.578743 2.900967 1.887537 4.221754 14 C 4.474105 5.840468 3.764751 2.882624 5.408455 15 C 4.131414 5.308525 3.683713 2.863699 4.306413 16 C 4.601603 5.858057 4.980702 4.183811 6.409455 17 C 4.267593 5.325062 4.919472 4.171156 5.506299 18 C 4.501393 5.605150 5.463803 4.699530 6.452673 19 H 5.000596 6.377442 3.811338 2.998046 5.757670 20 H 4.436701 5.477110 3.665239 2.966296 3.737367 21 H 5.197102 6.400667 5.776960 5.029536 7.354260 22 H 4.658607 5.505450 5.680650 5.009542 5.905090 23 H 5.035774 5.981007 6.506110 5.782351 7.418288 24 H 6.155423 6.365563 4.537420 5.662915 2.578335 25 H 5.267184 5.140523 5.017009 6.232711 3.171872 26 C 6.230763 6.549112 4.248780 5.713914 3.584592 27 C 6.030370 6.058705 4.944182 6.403121 3.714306 28 H 2.145783 1.082650 6.320657 7.051563 6.335917 29 H 3.856797 3.375228 5.152154 6.437732 3.987710 30 H 2.159320 3.396435 2.106162 2.827048 3.031130 31 H 6.796605 7.066347 4.954074 6.438194 4.602409 32 H 6.977454 7.384041 4.437806 5.745055 3.628684 33 H 5.649229 5.503615 5.277870 6.797525 4.274474 34 H 4.569906 5.077312 3.135187 4.690945 3.465162 35 H 5.433329 6.199803 2.338698 3.735191 2.822541 36 H 3.385828 2.148368 6.529526 7.610741 5.843856 37 H 1.082482 2.148961 4.558592 4.966266 5.253057 38 H 7.049398 6.987208 5.917410 7.329021 4.532869 39 O 5.947623 7.087270 2.663301 1.666069 3.112329 40 H 6.640579 7.819646 3.513435 2.245699 4.051758 41 O 6.135186 7.458335 2.731569 1.663088 4.623046 42 H 6.459704 7.737536 2.797394 2.228675 4.745320 11 12 13 14 15 11 C 0.000000 12 C 2.701871 0.000000 13 C 5.634700 6.593061 0.000000 14 C 6.381245 7.634939 1.397847 0.000000 15 C 6.198009 6.589568 1.398495 2.388511 0.000000 16 C 7.472616 8.521098 2.432508 1.390013 2.767057 17 C 7.315587 7.593257 2.434229 2.770168 1.389299 18 C 7.891004 8.503142 2.815421 2.406863 2.404579 19 H 6.329984 7.932869 2.145296 1.084483 3.374162 20 H 5.992054 6.022302 2.147424 3.375467 1.085494 21 H 8.176120 9.393896 3.410223 2.148561 3.850592 22 H 7.916244 7.844980 3.411688 3.853694 2.148196 23 H 8.845659 9.361481 3.898630 3.390007 3.387922 24 H 3.177566 1.092994 6.789894 7.942631 6.760828 25 H 3.640980 1.087347 6.957070 8.002631 6.755213 26 C 1.534040 2.448299 7.067199 7.886839 7.529594 27 C 2.480959 1.532743 7.512643 8.409641 7.715080 28 H 6.626502 6.497755 6.247317 6.345997 5.912253 29 H 3.945749 2.628048 6.750371 7.521313 6.562634 30 H 3.701005 4.628508 2.699012 3.275770 3.065129 31 H 2.173757 3.420456 7.796098 8.489031 8.364260 32 H 2.157625 2.761797 7.273122 8.190429 7.737102 33 H 2.808058 2.167620 7.721149 8.495658 7.917693 34 H 1.092293 3.339702 5.723984 6.266149 6.347836 35 H 1.085929 3.516411 5.230221 5.954942 5.970006 36 H 5.898092 5.044439 7.341529 7.804353 6.993670 37 H 5.773457 6.338522 3.952751 3.884412 3.885140 38 H 3.445857 2.179381 8.500708 9.445117 8.658628 39 O 5.020855 5.669168 2.838553 4.082650 3.208978 40 H 5.950309 6.600566 3.063397 4.193859 3.391704 41 O 5.224741 6.945877 2.783836 3.141718 4.041486 42 H 4.873453 6.859426 3.591870 3.882782 4.862862 16 17 18 19 20 16 C 0.000000 17 C 2.400690 0.000000 18 C 1.388967 1.388830 0.000000 19 H 2.142435 3.854582 3.385743 0.000000 20 H 3.852500 2.140334 3.383458 4.275544 0.000000 21 H 1.083557 3.383395 2.145615 2.466230 4.936031 22 H 3.384084 1.083542 2.146548 4.938104 2.462922 23 H 2.148733 2.148280 1.083210 4.280693 4.278157 24 H 8.896574 7.853547 8.857957 8.247727 6.073263 25 H 8.748659 7.617767 8.575197 8.413752 6.147171 26 C 8.974367 8.659991 9.325571 7.848165 7.189504 27 C 9.353617 8.730680 9.500409 8.543206 7.272066 28 H 6.141563 5.689980 5.808620 6.903795 6.171093 29 H 8.053889 7.161657 7.887550 7.938603 6.228100 30 H 4.028925 3.858941 4.280699 3.657034 3.310333 31 H 9.580174 9.468693 10.030439 8.342191 8.110145 32 H 9.353205 8.956393 9.699878 8.144986 7.306077 33 H 9.342044 8.816460 9.489965 8.627045 7.574895 34 H 7.268766 7.339278 7.756283 6.156756 6.301141 35 H 7.163238 7.175524 7.704811 5.790077 5.815456 36 H 7.936748 7.136607 7.613930 8.317389 6.901400 37 H 3.774143 3.775366 3.717182 4.434919 4.431888 38 H 10.400505 9.687572 10.512220 9.583327 8.142043 39 O 5.223966 4.570675 5.425942 4.387763 2.804486 40 H 5.264897 4.648576 5.456493 4.497561 3.059920 41 O 4.508369 5.179357 5.371616 2.728838 4.362473 42 H 5.257307 6.021368 6.187604 3.318830 5.135071 21 22 23 24 25 21 H 0.000000 22 H 4.280276 0.000000 23 H 2.474244 2.475239 0.000000 24 H 9.820309 8.077583 9.754581 0.000000 25 H 9.636546 7.734271 9.351240 1.753547 0.000000 26 C 9.698783 9.172349 10.268831 2.780947 3.434680 27 C 10.131738 9.083717 10.368775 2.162574 2.223210 28 H 6.562216 5.788456 5.995628 7.407647 6.108448 29 H 8.811520 7.307052 8.535939 3.638277 2.086907 30 H 4.806612 4.548698 5.177220 5.184845 4.930026 31 H 10.223283 10.033625 10.962431 3.809801 4.315448 32 H 10.122945 9.458951 10.685127 2.649584 3.810177 33 H 10.056101 9.168070 10.296467 3.061815 2.505890 34 H 7.870250 7.983344 8.656672 4.036570 4.104741 35 H 7.849677 7.867290 8.712753 3.747978 4.501457 36 H 8.530921 7.157512 7.986650 6.021804 4.425943 37 H 4.258422 4.258012 4.166160 7.080782 6.296335 38 H 11.197459 9.989546 11.378288 2.451591 2.658992 39 O 6.171093 5.163831 6.472213 5.412055 6.237699 40 H 6.180280 5.224921 6.468095 6.295704 7.144238 41 O 5.100650 6.131667 6.418246 6.956632 7.671806 42 H 5.773034 6.977012 7.230064 6.875457 7.679076 26 27 28 29 30 26 C 0.000000 27 C 1.531364 0.000000 28 H 7.580564 7.058200 0.000000 29 H 4.176740 3.123148 4.264387 0.000000 30 H 5.126150 5.352866 4.293432 4.289104 0.000000 31 H 1.089311 2.185663 8.047903 4.793918 5.789008 32 H 1.092129 2.153922 8.441257 4.958875 5.655345 33 H 2.161764 1.093489 6.435911 2.615703 5.317398 34 H 2.194237 2.944682 6.058935 3.843888 3.522027 35 H 2.236187 3.429925 7.233427 4.915132 3.756806 36 H 6.390438 5.469128 2.474487 2.441012 4.946245 37 H 7.082576 7.012567 2.479532 4.939275 2.479132 38 H 2.186980 1.089568 7.957402 3.839672 6.412840 39 O 6.100751 6.664249 7.990165 6.895292 3.985371 40 H 7.023180 7.610680 8.670358 7.805592 4.731420 41 O 6.550742 7.505111 8.269307 7.852210 4.089658 42 H 6.133446 7.235266 8.584761 7.897657 4.388358 31 32 33 34 35 31 H 0.000000 32 H 1.759131 0.000000 33 H 2.467403 3.053029 0.000000 34 H 2.432589 3.056984 2.859029 0.000000 35 H 2.751258 2.443105 3.870279 1.759047 0.000000 36 H 6.850148 7.270378 4.745877 5.467787 6.777969 37 H 7.619339 7.796291 6.655730 5.286272 6.030138 38 H 2.609041 2.456890 1.761406 3.954991 4.297643 39 O 6.968056 5.882046 7.257589 5.628912 4.423435 40 H 7.873119 6.756964 8.216577 6.541363 5.298132 41 O 7.096926 6.512146 7.903515 5.464911 4.362605 42 H 6.571234 6.071241 7.644202 5.104793 3.915450 36 37 38 39 40 36 H 0.000000 37 H 4.285360 0.000000 38 H 6.169241 8.052619 0.000000 39 O 8.294223 6.105161 7.441792 0.000000 40 H 9.116421 6.684595 8.366965 0.959956 0.000000 41 O 8.990754 6.018562 8.410187 2.688199 2.820630 42 H 9.162081 6.423320 8.112197 3.240332 3.488734 41 42 41 O 0.000000 42 H 0.959534 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3624160 0.1914429 0.1403343 Leave Link 202 at Wed Feb 28 19:53:15 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1987.5116832755 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030586567 Hartrees. Nuclear repulsion after empirical dispersion term = 1987.5086246188 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3630 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.83% GePol: Cavity surface area = 401.038 Ang**2 GePol: Cavity volume = 504.681 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153840686 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1987.4932405501 Hartrees. Leave Link 301 at Wed Feb 28 19:53:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43892 LenP2D= 94489. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 19:53:18 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 19:53:18 2018, MaxMem= 3087007744 cpu: 2.7 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000039 0.000032 -0.000023 Rot= 1.000000 -0.000001 0.000004 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46498012847 Leave Link 401 at Wed Feb 28 19:53:26 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 7.74D-15 for 2760 1852. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-12 for 1833 1777. E= -1478.98514088274 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98514088274 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.20D-03 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1478.98516683308 Delta-E= -0.000025950335 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98516683308 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=2.65D-04 DE=-2.60D-05 OVMax= 4.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.12D+00 E= -1478.98516779744 Delta-E= -0.000000964359 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98516779744 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.535D+00 0.529D+00 Coeff: -0.634D-01 0.535D+00 0.529D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.99D-04 DE=-9.64D-07 OVMax= 2.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.13D+00 7.86D-01 E= -1478.98516843323 Delta-E= -0.000000635791 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98516843323 IErMin= 4 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 7.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.314D-01 0.174D+00 0.807D+00 Coeff: -0.123D-01 0.314D-01 0.174D+00 0.807D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=2.64D-05 DE=-6.36D-07 OVMax= 7.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 1.00D+00 1.13D+00 8.73D-01 9.78D-01 E= -1478.98516847118 Delta-E= -0.000000037953 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98516847118 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.510D-01 0.188D-01 0.397D+00 0.633D+00 Coeff: 0.159D-02-0.510D-01 0.188D-01 0.397D+00 0.633D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=2.38D-05 DE=-3.80D-08 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.14D+00 8.98D-01 1.12D+00 9.01D-01 E= -1478.98516848053 Delta-E= -0.000000009352 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98516848053 IErMin= 6 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 9.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.208D-01-0.109D-01 0.521D-01 0.210D+00 0.768D+00 Coeff: 0.174D-02-0.208D-01-0.109D-01 0.521D-01 0.210D+00 0.768D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=4.65D-06 DE=-9.35D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.36D-08 CP: 1.00D+00 1.14D+00 9.06D-01 1.14D+00 1.00D+00 CP: 1.02D+00 E= -1478.98516848133 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98516848133 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.170D-02-0.708D-02-0.324D-01 0.365D-02 0.319D+00 Coeff-Com: 0.718D+00 Coeff: 0.515D-03-0.170D-02-0.708D-02-0.324D-01 0.365D-02 0.319D+00 Coeff: 0.718D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=4.01D-06 DE=-8.02D-10 OVMax= 5.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.14D+00 9.07D-01 1.16D+00 1.02D+00 CP: 1.17D+00 1.03D+00 E= -1478.98516848144 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98516848144 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-04 0.306D-02-0.131D-02-0.250D-01-0.359D-01 0.132D-01 Coeff-Com: 0.347D+00 0.700D+00 Coeff: -0.660D-04 0.306D-02-0.131D-02-0.250D-01-0.359D-01 0.132D-01 Coeff: 0.347D+00 0.700D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=6.30D-07 DE=-1.07D-10 OVMax= 2.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.76D-09 CP: 1.00D+00 1.14D+00 9.07D-01 1.16D+00 1.04D+00 CP: 1.20D+00 1.15D+00 9.12D-01 E= -1478.98516848133 Delta-E= 0.000000000115 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98516848144 IErMin= 9 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.139D-02 0.737D-04-0.714D-02-0.145D-01-0.226D-01 Coeff-Com: 0.685D-01 0.273D+00 0.701D+00 Coeff: -0.701D-04 0.139D-02 0.737D-04-0.714D-02-0.145D-01-0.226D-01 Coeff: 0.685D-01 0.273D+00 0.701D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=3.26D-07 DE= 1.15D-10 OVMax= 4.23D-07 Error on total polarization charges = 0.00873 SCF Done: E(RM062X) = -1478.98516848 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473687814386D+03 PE=-7.455238484862D+03 EE= 2.515072261444D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.65 (included in total energy above) Leave Link 502 at Wed Feb 28 20:10:18 2018, MaxMem= 3087007744 cpu: 12074.2 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:10:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49659196D+02 Leave Link 801 at Wed Feb 28 20:10:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:10:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:10:19 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:10:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:10:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43892 LenP2D= 94489. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Wed Feb 28 20:10:42 2018, MaxMem= 3087007744 cpu: 265.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:10:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:15:07 2018, MaxMem= 3087007744 cpu: 3167.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.93634986D+00-9.70685526D-01 2.46263199D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001742918 0.000944594 -0.000682871 2 6 -0.000438255 0.000086973 -0.000189074 3 6 -0.000302791 0.000106006 -0.000392295 4 6 -0.000275186 -0.000031086 0.000122762 5 6 -0.000005410 0.000023933 -0.000379880 6 6 -0.000002044 -0.000091880 0.000128985 7 6 0.000143288 -0.000062823 -0.000103024 8 8 0.000832999 -0.000120732 0.000675617 9 14 0.001234121 -0.000409710 0.000521859 10 1 0.000047860 0.000022549 0.000012297 11 6 -0.000879067 0.000376167 -0.000663632 12 6 -0.000431084 -0.000006062 0.000116182 13 6 0.000234182 -0.000073927 0.000052195 14 6 0.000145645 -0.000038298 -0.000029038 15 6 0.000150628 -0.000030321 0.000043561 16 6 -0.000010909 0.000036150 -0.000097492 17 6 -0.000011726 0.000043000 -0.000028087 18 6 -0.000086987 0.000072621 -0.000099017 19 1 0.000017898 -0.000006479 -0.000002335 20 1 0.000019438 -0.000005879 0.000008932 21 1 -0.000005634 0.000005127 -0.000012345 22 1 -0.000005687 0.000005957 -0.000002221 23 1 -0.000017169 0.000010710 -0.000011798 24 1 -0.000013844 -0.000020446 -0.000018177 25 1 -0.000044175 0.000019454 0.000002927 26 6 -0.000219715 -0.000032742 0.000218985 27 6 -0.000463446 -0.000098687 0.000636443 28 1 0.000031046 -0.000009809 -0.000008069 29 1 -0.000031000 0.000013037 -0.000047684 30 1 -0.000034727 -0.000005879 0.000031229 31 1 -0.000026600 -0.000030592 0.000045447 32 1 0.000055377 0.000017358 -0.000060587 33 1 -0.000082422 -0.000048837 0.000133800 34 1 -0.000067296 0.000258955 -0.000294027 35 1 0.000180216 0.000053521 0.000032305 36 1 0.000010585 0.000002238 -0.000049516 37 1 0.000006979 -0.000013670 0.000025629 38 1 0.000054589 -0.000034751 0.000062392 39 8 0.000932721 -0.000399678 0.000156136 40 1 0.000064242 -0.000014580 0.000005637 41 8 0.000966641 -0.000480809 0.000140338 42 1 0.000069634 -0.000030670 -0.000002487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742918 RMS 0.000324292 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:15:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 300 Point Number: 45 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.936663 -0.339678 -1.081223 2 6 1.832734 -0.446931 0.716871 3 6 3.004335 -0.539034 1.472406 4 6 0.593296 -0.467526 1.356065 5 6 2.933666 -0.633865 2.853889 6 6 0.534982 -0.550519 2.739408 7 6 1.699256 -0.630479 3.489083 8 8 -0.618184 -0.492144 -1.328535 9 14 -1.915068 0.391408 -1.419219 10 1 1.226894 0.735216 -1.589632 11 6 1.743790 -1.930751 -1.940735 12 6 3.684447 -0.087445 -1.571716 13 6 -2.561481 0.962881 0.259580 14 6 -3.504862 0.224205 0.979556 15 6 -2.029226 2.099532 0.876441 16 6 -3.895481 0.596807 2.260462 17 6 -2.411544 2.481064 2.156448 18 6 -3.346350 1.726502 2.853314 19 1 -3.946017 -0.654635 0.522254 20 1 -1.300317 2.699082 0.340223 21 1 -4.631563 0.009340 2.796337 22 1 -1.983159 3.366745 2.610451 23 1 -3.649749 2.020911 3.850619 24 1 3.650315 0.559341 -2.452137 25 1 4.289174 0.421431 -0.824940 26 6 3.035052 -2.137067 -2.742828 27 6 4.183374 -1.480573 -1.971175 28 1 1.647524 -0.694033 4.568627 29 1 3.977372 -0.541229 1.000230 30 1 -0.303167 -0.430390 0.753020 31 1 3.216126 -3.196905 -2.917618 32 1 2.935664 -1.655788 -3.718143 33 1 4.412530 -2.068577 -1.078170 34 1 1.620719 -2.680014 -1.155520 35 1 0.823063 -1.900323 -2.515694 36 1 3.845571 -0.705193 3.432161 37 1 -0.432030 -0.550641 3.225879 38 1 5.093379 -1.419198 -2.567231 39 8 -1.619668 1.780577 -2.290272 40 1 -2.398123 2.306033 -2.488812 41 8 -3.236315 -0.358374 -2.095973 42 1 -3.013263 -1.125225 -2.627848 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 5.01441 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. Point Number 46 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:15:08 2018, MaxMem= 3087007744 cpu: 7.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.932974 -0.337672 -1.082709 2 6 0 1.830250 -0.446482 0.715782 3 6 0 3.002659 -0.538456 1.470184 4 6 0 0.591746 -0.467714 1.356771 5 6 0 2.933666 -0.633736 2.851749 6 6 0 0.534987 -0.551040 2.740153 7 6 0 1.700084 -0.630843 3.488516 8 8 0 -0.614787 -0.492639 -1.325721 9 14 0 -1.912111 0.390430 -1.417976 10 1 0 1.228081 0.740386 -1.590408 11 6 0 1.740365 -1.927683 -1.944642 12 6 0 3.682056 -0.087446 -1.571114 13 6 0 -2.560166 0.962472 0.259873 14 6 0 -3.504038 0.223980 0.979393 15 6 0 -2.028374 2.099355 0.876693 16 6 0 -3.895541 0.597000 2.259911 17 6 0 -2.411608 2.481299 2.156294 18 6 0 -3.346847 1.726905 2.852759 19 1 0 -3.944766 -0.655075 0.522093 20 1 0 -1.298985 2.698665 0.340854 21 1 0 -4.631960 0.009684 2.795482 22 1 0 -1.983564 3.367141 2.610299 23 1 0 -3.650947 2.021641 3.849756 24 1 0 3.649456 0.557490 -2.453049 25 1 0 4.286097 0.422814 -0.824733 26 6 0 3.033918 -2.136968 -2.742223 27 6 0 4.180871 -1.481481 -1.967320 28 1 0 1.649684 -0.694729 4.568109 29 1 0 3.975202 -0.540317 0.997057 30 1 0 -0.305507 -0.430819 0.755122 31 1 0 3.213795 -3.197492 -2.914773 32 1 0 2.939185 -1.656625 -3.718835 33 1 0 4.405602 -2.069272 -1.072539 34 1 0 1.614638 -2.675779 -1.160483 35 1 0 0.822078 -1.896754 -2.521489 36 1 0 3.846358 -0.705037 3.428792 37 1 0 -0.431524 -0.551588 3.227646 38 1 0 5.093535 -1.422332 -2.560142 39 8 0 -1.615758 1.778918 -2.289625 40 1 0 -2.393675 2.305039 -2.488506 41 8 0 -3.232256 -0.360427 -2.095425 42 1 0 -3.008494 -1.126939 -2.627537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804706 0.000000 3 C 2.775213 1.397184 0.000000 4 C 2.786910 1.394709 2.414616 0.000000 5 C 4.070503 2.411419 1.386564 2.783363 0.000000 6 C 4.076048 2.405559 2.775317 1.387050 2.402697 7 C 4.586533 2.781903 2.403935 2.408186 1.388238 8 O 2.564012 3.185604 4.572210 2.941447 5.482945 9 Si 3.927749 4.388464 5.775748 3.834701 6.539191 10 H 1.384500 2.662664 3.761887 3.248122 4.952776 11 C 1.818835 3.046291 3.896713 3.788161 5.109171 12 C 1.833150 2.964453 3.148727 4.274006 4.518875 13 C 4.866334 4.633440 5.887500 3.630863 6.280755 14 C 5.841987 5.382717 6.569574 4.170887 6.759100 15 C 5.046844 4.625598 5.711529 3.699371 5.999372 16 C 6.783680 6.021452 7.035489 4.699471 6.964413 17 C 6.108447 5.351667 6.237303 4.284396 6.225677 18 C 6.901224 6.007713 6.881831 4.750457 6.709506 19 H 6.101144 5.782028 7.012788 4.616463 7.262271 20 H 4.657406 4.452486 5.500770 3.825298 5.943468 21 H 7.632783 6.803925 7.768158 5.439200 7.593145 22 H 6.534770 5.716476 6.435524 4.786405 6.343853 23 H 7.815097 6.779156 7.515779 5.514735 7.169671 24 H 2.371804 3.789322 4.124464 4.991529 5.483818 25 H 2.486379 3.026557 2.799624 4.381807 4.057325 26 C 2.683940 4.032909 4.505618 5.054935 5.793296 27 C 2.672803 3.714253 3.754186 4.995911 5.049516 28 H 5.669171 3.864538 3.384096 3.388726 2.144347 29 H 2.921847 2.165349 1.081523 3.403299 2.129179 30 H 2.897774 2.136177 3.386276 1.080928 3.863840 31 H 3.629812 4.760586 5.132534 5.707269 6.316969 32 H 3.114684 4.728637 5.308507 5.717146 6.649729 33 H 3.018681 3.530435 3.282847 4.797086 4.430281 34 H 2.360959 2.921749 3.662671 3.501203 4.691244 35 H 2.394768 3.687767 4.746932 4.139579 5.909797 36 H 4.914229 3.389980 2.139094 3.865501 1.082160 37 H 4.920953 3.381735 3.857779 2.134078 3.387115 38 H 3.653553 4.725780 4.625639 6.043146 5.880092 39 O 4.304659 5.085258 6.390317 4.818364 7.276804 40 H 5.261186 5.973263 7.271665 5.602415 8.095386 41 O 5.263621 5.791309 7.184666 5.152878 7.909982 42 H 5.237131 5.920663 7.298739 5.410269 8.097844 6 7 8 9 10 6 C 0.000000 7 C 1.387035 0.000000 8 O 4.225721 5.343651 0.000000 9 Si 4.915760 6.177752 1.572059 0.000000 10 H 4.571862 5.281906 2.233063 3.164334 0.000000 11 C 5.029451 5.585931 2.826510 4.357936 2.739801 12 C 5.357796 5.461075 4.322876 5.616629 2.589917 13 C 4.245289 5.577860 2.901026 1.887428 4.221810 14 C 4.473775 5.840318 3.764952 2.882588 5.409575 15 C 4.131331 5.308201 3.683380 2.863468 4.305564 16 C 4.601979 5.859018 4.980705 4.183721 6.410696 17 C 4.268301 5.325998 4.919075 4.170928 5.505987 18 C 4.502260 5.606663 5.463536 4.699342 6.453288 19 H 4.999880 6.376879 3.811766 2.998105 5.759194 20 H 4.436290 5.476112 3.664699 2.966034 3.735062 21 H 5.197578 6.401980 5.777051 5.029491 7.355952 22 H 4.659625 5.506760 5.680115 5.009283 5.904274 23 H 5.037058 5.983285 6.505800 5.782163 7.419024 24 H 6.156143 6.365091 4.534028 5.659533 2.576947 25 H 5.265703 5.138266 5.010759 6.226618 3.168371 26 C 6.230270 6.547491 4.245392 5.710042 3.587045 27 C 6.026482 6.053432 4.938401 6.397677 3.714529 28 H 2.145838 1.082656 6.317112 7.049623 6.337558 29 H 3.856627 3.375163 5.144470 6.431107 3.985204 30 H 2.158988 3.396152 2.104610 2.824532 3.037289 31 H 6.793961 7.062657 4.949683 6.433390 4.604768 32 H 6.980043 7.384681 4.439885 5.746256 3.633695 33 H 5.641214 5.494736 5.268224 6.788443 4.273056 34 H 4.571117 5.079591 3.124699 4.680374 3.464743 35 H 5.438588 6.204320 2.337944 3.731587 2.825997 36 H 3.385723 2.148387 6.523215 7.605997 5.842688 37 H 1.082495 2.148974 4.557435 4.966019 5.257103 38 H 7.045044 6.980561 5.913804 7.325963 4.534255 39 O 5.945844 7.084395 2.662897 1.665981 3.107229 40 H 6.638759 7.816844 3.513333 2.245810 4.046212 41 O 6.132802 7.455300 2.731495 1.662980 4.621843 42 H 6.457554 7.734528 2.797659 2.228789 4.744587 11 12 13 14 15 11 C 0.000000 12 C 2.701141 0.000000 13 C 5.630937 6.589398 0.000000 14 C 6.378354 7.631646 1.397846 0.000000 15 C 6.195188 6.586566 1.398489 2.388548 0.000000 16 C 7.470993 8.518521 2.432478 1.390017 2.767070 17 C 7.314074 7.591097 2.434197 2.770196 1.389291 18 C 7.889917 8.501058 2.815366 2.406864 2.404564 19 H 6.326534 7.929195 2.145306 1.084482 3.374194 20 H 5.988675 6.019036 2.147440 3.375508 1.085497 21 H 8.174882 9.391456 3.410198 2.148560 3.850602 22 H 7.915194 7.843318 3.411657 3.853720 2.148181 23 H 8.845250 9.359862 3.898577 3.390008 3.387903 24 H 3.174774 1.093076 6.788472 7.941370 6.760346 25 H 3.641399 1.087343 6.952619 7.998788 6.751161 26 C 1.534020 2.447881 7.064906 7.884756 7.527934 27 C 2.481065 1.532687 7.508321 8.405329 7.711389 28 H 6.629052 6.495336 6.247404 6.346950 5.912831 29 H 3.946248 2.624220 6.746321 7.518211 6.559365 30 H 3.703366 4.629248 2.696297 3.272562 3.063467 31 H 2.173607 3.420099 7.792452 8.485298 8.361348 32 H 2.158334 2.761682 7.275482 8.192994 7.739696 33 H 2.807864 2.167887 7.712893 8.487157 7.910309 34 H 1.091036 3.338009 5.716928 6.260073 6.342202 35 H 1.084878 3.515151 5.229792 5.955583 5.970059 36 H 5.899480 5.040583 7.339359 7.803266 6.992160 37 H 5.776098 6.337591 3.953628 3.885420 3.886439 38 H 3.446444 2.179994 8.498172 9.442295 8.656541 39 O 5.012132 5.662720 2.838737 4.082879 3.209127 40 H 5.941549 6.593944 3.063297 4.194047 3.391211 41 O 5.215936 6.939534 2.783737 3.141639 4.041453 42 H 4.864073 6.852740 3.592182 3.883360 4.863048 16 17 18 19 20 16 C 0.000000 17 C 2.400703 0.000000 18 C 1.388964 1.388829 0.000000 19 H 2.142458 3.854611 3.385756 0.000000 20 H 3.852516 2.140327 3.383448 4.275579 0.000000 21 H 1.083554 3.383401 2.145611 2.466260 4.936045 22 H 3.384096 1.083540 2.146555 4.938131 2.462903 23 H 2.148728 2.148270 1.083212 4.280710 4.278140 24 H 8.896097 7.853889 8.858182 8.245847 6.072692 25 H 8.745546 7.614666 8.572423 8.409690 6.142575 26 C 8.972923 8.658962 9.324565 7.845624 7.187681 27 C 9.349760 8.727462 9.497023 8.538507 7.268432 28 H 6.143767 5.691933 5.811373 6.904324 6.170855 29 H 8.052136 7.159981 7.886464 7.935027 6.224038 30 H 4.026059 3.857379 4.278505 3.653601 3.309424 31 H 9.576962 9.466232 10.027768 8.337921 8.107340 32 H 9.356159 8.959383 9.703006 8.147230 7.308331 33 H 9.333981 8.809506 9.482583 8.618089 7.567906 34 H 7.264452 7.335333 7.752810 6.149901 6.295066 35 H 7.164952 7.176749 7.706710 5.790334 5.814619 36 H 7.937165 7.136815 7.615008 8.315829 6.898920 37 H 3.775603 3.777159 3.719029 4.435493 4.432854 38 H 10.397794 9.685571 10.509864 9.580175 8.140191 39 O 5.224234 4.570876 5.426185 4.387978 2.804585 40 H 5.265023 4.648177 5.456362 4.497984 3.059177 41 O 4.508388 5.179380 5.371649 2.728715 4.362457 42 H 5.257943 6.021685 6.188098 3.319552 5.135077 21 22 23 24 25 21 H 0.000000 22 H 4.280281 0.000000 23 H 2.474237 2.475235 0.000000 24 H 9.819828 8.078524 9.755254 0.000000 25 H 9.633710 7.731569 9.348998 1.753529 0.000000 26 C 9.697422 9.171687 10.268186 2.778959 3.434706 27 C 10.127875 9.080969 10.365694 2.162345 2.223267 28 H 6.564865 5.790708 5.999283 7.407011 6.105925 29 H 8.810225 7.306003 8.535788 3.635179 2.084034 30 H 4.803677 4.547753 5.175258 5.187566 4.930259 31 H 10.220023 10.031619 10.960059 3.808264 4.315636 32 H 10.125964 9.462010 10.688454 2.647452 3.809733 33 H 10.047943 9.161841 10.289438 3.062261 2.507226 34 H 7.866470 7.980146 8.654169 4.033018 4.104960 35 H 7.851829 7.868639 8.715190 3.744605 4.500978 36 H 8.531927 7.158251 7.988841 6.019037 4.422431 37 H 4.259748 4.259857 4.168118 7.082002 6.295013 38 H 11.194581 9.987886 11.376015 2.452861 2.658602 39 O 6.171383 5.164009 6.472473 5.407501 6.230314 40 H 6.180542 5.224372 6.467968 6.290836 7.136544 41 O 5.100698 6.131707 6.418311 6.951865 7.665100 42 H 5.773793 6.977261 7.230603 6.869938 7.672216 26 27 28 29 30 26 C 0.000000 27 C 1.531548 0.000000 28 H 7.578728 7.052497 0.000000 29 H 4.173432 3.116989 4.264304 0.000000 30 H 5.127780 5.351931 4.293168 4.288938 0.000000 31 H 1.089422 2.185772 8.043867 4.789858 5.788618 32 H 1.092463 2.154128 8.441653 4.955716 5.660999 33 H 2.161931 1.093908 6.426613 2.608865 5.312195 34 H 2.192391 2.943278 6.061563 3.845444 3.520844 35 H 2.235769 3.429439 7.238246 4.915515 3.762525 36 H 6.386855 5.461940 2.474576 2.440710 4.945876 37 H 7.082518 7.009034 2.479669 4.939118 2.478677 38 H 2.187666 1.089905 7.949937 3.831748 6.412779 39 O 6.095777 6.658453 7.988151 6.887667 3.983739 40 H 7.018160 7.604869 8.668516 7.797935 4.729322 41 O 6.545181 7.498509 8.267272 7.844951 4.086127 42 H 6.127321 7.228317 8.582701 7.890109 4.385556 31 32 33 34 35 31 H 0.000000 32 H 1.759602 0.000000 33 H 2.467208 3.053448 0.000000 34 H 2.430437 3.055858 2.857457 0.000000 35 H 2.750800 2.444063 3.869220 1.757091 0.000000 36 H 6.844946 7.267535 4.736652 5.470451 6.780288 37 H 7.616986 7.799768 6.647762 5.287215 6.036021 38 H 2.609671 2.457374 1.762030 3.953847 4.297897 39 O 6.962761 5.881590 7.248906 5.617361 4.416715 40 H 7.867863 6.756322 8.207906 6.529837 5.291240 41 O 7.090264 6.511703 7.893245 5.452280 4.356542 42 H 6.564037 6.070123 7.633796 5.091612 3.908599 36 37 38 39 40 36 H 0.000000 37 H 4.285357 0.000000 38 H 6.159326 8.048787 0.000000 39 O 8.288850 6.105239 7.438804 0.000000 40 H 9.111146 6.684665 8.364015 0.959954 0.000000 41 O 8.985684 6.017950 8.406094 2.688415 2.821779 42 H 9.156753 6.423003 8.107693 3.240047 3.489385 41 42 41 O 0.000000 42 H 0.959559 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3626692 0.1916285 0.1404692 Leave Link 202 at Wed Feb 28 20:15:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1988.1024503943 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030597534 Hartrees. Nuclear repulsion after empirical dispersion term = 1988.0993906409 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3628 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 246 GePol: Fraction of low-weight points (<1% of avg) = 6.78% GePol: Cavity surface area = 400.874 Ang**2 GePol: Cavity volume = 504.522 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153785432 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1988.0840120976 Hartrees. Leave Link 301 at Wed Feb 28 20:15:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43904 LenP2D= 94518. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:15:12 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:15:12 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000013 0.000000 Rot= 1.000000 0.000003 0.000005 0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46492775582 Leave Link 401 at Wed Feb 28 20:15:20 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 6.48D-15 for 2205 1698. Iteration 1 A^-1*A deviation from unit magnitude is 1.57D-14 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-13 for 1369 1342. E= -1478.98524087564 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98524087564 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.09D-03 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 E= -1478.98526442943 Delta-E= -0.000023553791 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98526442943 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-01 0.107D+01 Coeff: -0.723D-01 0.107D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.90D-04 DE=-2.36D-05 OVMax= 3.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.12D+00 E= -1478.98526536401 Delta-E= -0.000000934580 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98526536401 IErMin= 2 ErrMin= 1.72D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-01 0.511D+00 0.547D+00 Coeff: -0.582D-01 0.511D+00 0.547D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.58D-04 DE=-9.35D-07 OVMax= 2.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.13D+00 8.77D-01 E= -1478.98526575475 Delta-E= -0.000000390733 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98526575475 IErMin= 4 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 4.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.898D-02-0.652D-03 0.212D+00 0.798D+00 Coeff: -0.898D-02-0.652D-03 0.212D+00 0.798D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=2.60D-05 DE=-3.91D-07 OVMax= 7.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 1.13D+00 9.88D-01 9.57D-01 E= -1478.98526579845 Delta-E= -0.000000043698 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98526579845 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.519D-01 0.326D-01 0.337D+00 0.680D+00 Coeff: 0.193D-02-0.519D-01 0.326D-01 0.337D+00 0.680D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.12D-05 DE=-4.37D-08 OVMax= 2.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.13D+00 1.03D+00 1.08D+00 9.51D-01 E= -1478.98526580395 Delta-E= -0.000000005509 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98526580395 IErMin= 6 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 5.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.195D-01-0.997D-02 0.422D-01 0.252D+00 0.733D+00 Coeff: 0.162D-02-0.195D-01-0.997D-02 0.422D-01 0.252D+00 0.733D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=3.87D-06 DE=-5.51D-09 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.28D-08 CP: 1.00D+00 1.13D+00 1.03D+00 1.10D+00 1.05D+00 CP: 9.96D-01 E= -1478.98526580461 Delta-E= -0.000000000654 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98526580461 IErMin= 7 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-03-0.115D-03-0.100D-01-0.370D-01 0.427D-02 0.331D+00 Coeff-Com: 0.711D+00 Coeff: 0.417D-03-0.115D-03-0.100D-01-0.370D-01 0.427D-02 0.331D+00 Coeff: 0.711D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=3.92D-06 DE=-6.54D-10 OVMax= 5.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.13D+00 1.04D+00 1.12D+00 1.08D+00 CP: 1.15D+00 9.86D-01 E= -1478.98526580461 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98526580461 IErMin= 8 ErrMin= 9.81D-08 ErrMax= 9.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04 0.307D-02-0.270D-02-0.228D-01-0.371D-01 0.306D-01 Coeff-Com: 0.308D+00 0.721D+00 Coeff: -0.635D-04 0.307D-02-0.270D-02-0.228D-01-0.371D-01 0.306D-01 Coeff: 0.308D+00 0.721D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.38D-07 DE=-2.27D-12 OVMax= 1.81D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.13D+00 1.04D+00 1.12D+00 1.10D+00 CP: 1.18D+00 1.09D+00 9.62D-01 E= -1478.98526580457 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98526580461 IErMin= 9 ErrMin= 3.09D-08 ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04 0.141D-02-0.314D-03-0.690D-02-0.171D-01-0.170D-01 Coeff-Com: 0.658D-01 0.313D+00 0.661D+00 Coeff: -0.678D-04 0.141D-02-0.314D-03-0.690D-02-0.171D-01-0.170D-01 Coeff: 0.658D-01 0.313D+00 0.661D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=3.33D-07 DE= 4.05D-11 OVMax= 3.86D-07 Error on total polarization charges = 0.00873 SCF Done: E(RM062X) = -1478.98526580 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0036 KE= 1.473688172075D+03 PE=-7.456417169946D+03 EE= 2.515659719969D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.65 (included in total energy above) Leave Link 502 at Wed Feb 28 20:32:09 2018, MaxMem= 3087007744 cpu: 12039.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:32:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50259745D+02 Leave Link 801 at Wed Feb 28 20:32:10 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:32:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:32:11 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:32:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:32:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43904 LenP2D= 94518. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Wed Feb 28 20:32:33 2018, MaxMem= 3087007744 cpu: 264.7 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:32:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:36:58 2018, MaxMem= 3087007744 cpu: 3174.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.91311901D+00-9.64341717D-01 2.42725420D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001766916 0.000869357 -0.000706581 2 6 -0.000461608 0.000083879 -0.000198421 3 6 -0.000305286 0.000102423 -0.000405043 4 6 -0.000278474 -0.000037616 0.000129740 5 6 0.000002416 0.000023731 -0.000395690 6 6 0.000006148 -0.000094820 0.000136562 7 6 0.000158142 -0.000065821 -0.000105658 8 8 0.000835243 -0.000104217 0.000678960 9 14 0.001257500 -0.000406223 0.000526794 10 1 0.000020006 0.000137782 -0.000033806 11 6 -0.000103813 0.000790937 -0.000764622 12 6 -0.000442504 0.000007506 0.000099225 13 6 0.000238818 -0.000071589 0.000051999 14 6 0.000149386 -0.000039143 -0.000029409 15 6 0.000155678 -0.000029526 0.000047478 16 6 -0.000011009 0.000036025 -0.000102710 17 6 -0.000011071 0.000043908 -0.000029341 18 6 -0.000091541 0.000075289 -0.000101184 19 1 0.000016077 -0.000004319 -0.000002143 20 1 0.000016302 -0.000005039 0.000009496 21 1 -0.000004613 0.000004404 -0.000012177 22 1 -0.000005154 0.000004348 -0.000001927 23 1 -0.000014621 0.000008118 -0.000013585 24 1 -0.000016863 -0.000042607 0.000005845 25 1 -0.000044385 0.000025080 -0.000003101 26 6 -0.000119144 0.000056592 0.000020407 27 6 -0.000400991 -0.000233299 0.000741079 28 1 0.000029802 -0.000007629 -0.000011504 29 1 -0.000032050 0.000008808 -0.000036978 30 1 -0.000023992 -0.000006753 0.000033371 31 1 -0.000038380 0.000040382 0.000025777 32 1 0.000030964 -0.000084269 0.000136303 33 1 -0.000099045 0.000096594 -0.000071628 34 1 -0.000238809 -0.000325447 0.000295928 35 1 -0.000324692 0.000123993 -0.000354276 36 1 0.000006579 0.000003111 -0.000046669 37 1 0.000011646 -0.000011757 0.000021770 38 1 -0.000151155 -0.000043759 0.000166412 39 8 0.000937351 -0.000393527 0.000155851 40 1 0.000062514 -0.000014948 0.000006735 41 8 0.000992655 -0.000508590 0.000127945 42 1 0.000058890 -0.000011365 0.000008775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766916 RMS 0.000330327 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:36:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 300 Point Number: 46 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.932974 -0.337672 -1.082709 2 6 1.830250 -0.446482 0.715782 3 6 3.002659 -0.538456 1.470184 4 6 0.591746 -0.467714 1.356771 5 6 2.933666 -0.633736 2.851749 6 6 0.534987 -0.551040 2.740153 7 6 1.700084 -0.630843 3.488516 8 8 -0.614787 -0.492639 -1.325721 9 14 -1.912111 0.390430 -1.417976 10 1 1.228081 0.740386 -1.590408 11 6 1.740365 -1.927683 -1.944642 12 6 3.682056 -0.087446 -1.571114 13 6 -2.560166 0.962472 0.259873 14 6 -3.504038 0.223980 0.979393 15 6 -2.028374 2.099355 0.876693 16 6 -3.895541 0.597000 2.259911 17 6 -2.411608 2.481299 2.156294 18 6 -3.346847 1.726905 2.852759 19 1 -3.944766 -0.655075 0.522093 20 1 -1.298985 2.698665 0.340854 21 1 -4.631960 0.009684 2.795482 22 1 -1.983564 3.367141 2.610299 23 1 -3.650947 2.021641 3.849756 24 1 3.649456 0.557490 -2.453049 25 1 4.286097 0.422814 -0.824733 26 6 3.033918 -2.136968 -2.742223 27 6 4.180871 -1.481481 -1.967320 28 1 1.649684 -0.694729 4.568109 29 1 3.975202 -0.540317 0.997057 30 1 -0.305507 -0.430819 0.755122 31 1 3.213795 -3.197492 -2.914773 32 1 2.939185 -1.656625 -3.718835 33 1 4.405602 -2.069272 -1.072539 34 1 1.614638 -2.675779 -1.160483 35 1 0.822078 -1.896754 -2.521489 36 1 3.846358 -0.705037 3.428792 37 1 -0.431524 -0.551588 3.227646 38 1 5.093535 -1.422332 -2.560142 39 8 -1.615758 1.778918 -2.289625 40 1 -2.393675 2.305039 -2.488506 41 8 -3.232256 -0.360427 -2.095425 42 1 -3.008494 -1.126939 -2.627537 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11135 NET REACTION COORDINATE UP TO THIS POINT = 5.12576 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. Point Number 47 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:36:59 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.929327 -0.335974 -1.084087 2 6 0 1.827812 -0.446007 0.714741 3 6 0 3.001033 -0.537912 1.468006 4 6 0 0.590280 -0.467912 1.357503 5 6 0 2.933703 -0.633594 2.849628 6 6 0 0.535062 -0.551538 2.740904 7 6 0 1.700960 -0.631159 3.487954 8 8 0 -0.611394 -0.492967 -1.323040 9 14 0 -1.909238 0.389512 -1.416783 10 1 0 1.230599 0.746677 -1.591585 11 6 0 1.737310 -1.924996 -1.948458 12 6 0 3.679505 -0.087415 -1.570515 13 6 0 -2.558896 0.962090 0.260149 14 6 0 -3.503240 0.223772 0.979228 15 6 0 -2.027555 2.099195 0.876942 16 6 0 -3.895591 0.597181 2.259370 17 6 0 -2.411668 2.481522 2.156148 18 6 0 -3.347319 1.727283 2.852221 19 1 0 -3.943581 -0.655464 0.521914 20 1 0 -1.297722 2.698303 0.341486 21 1 0 -4.632318 0.009986 2.794636 22 1 0 -1.983933 3.367496 2.610173 23 1 0 -3.652060 2.022286 3.848932 24 1 0 3.647907 0.555491 -2.453892 25 1 0 4.282881 0.424573 -0.824798 26 6 0 3.033353 -2.137187 -2.740933 27 6 0 4.178439 -1.482026 -1.963794 28 1 0 1.651898 -0.695280 4.567583 29 1 0 3.973090 -0.539577 0.994000 30 1 0 -0.307731 -0.431269 0.757263 31 1 0 3.212303 -3.197888 -2.912226 32 1 0 2.941517 -1.658015 -3.717734 33 1 0 4.400979 -2.068591 -1.068473 34 1 0 1.600666 -2.675397 -1.165122 35 1 0 0.821637 -1.888173 -2.532513 36 1 0 3.847153 -0.704837 3.425464 37 1 0 -0.430931 -0.552466 3.229410 38 1 0 5.091794 -1.424054 -2.554566 39 8 0 -1.612071 1.777362 -2.289005 40 1 0 -2.389455 2.304191 -2.487965 41 8 0 -3.228313 -0.362426 -2.094863 42 1 0 -3.003960 -1.128387 -2.627479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805047 0.000000 3 C 2.775340 1.397247 0.000000 4 C 2.787797 1.394672 2.414299 0.000000 5 C 4.070807 2.411623 1.386568 2.783078 0.000000 6 C 4.076886 2.405759 2.775152 1.387026 2.402506 7 C 4.587248 2.782279 2.403971 2.408128 1.388208 8 O 2.556757 3.178755 4.565258 2.937679 5.477103 9 Si 3.920663 4.382583 5.769998 3.831374 6.534760 10 H 1.384885 2.664263 3.761076 3.253052 4.952786 11 C 1.819065 3.047660 3.897849 3.790535 5.110843 12 C 1.833444 2.963064 3.145772 4.273333 4.515773 13 C 4.861695 4.629536 5.884023 3.628553 6.278555 14 C 5.838097 5.379469 6.566935 4.168744 6.757789 15 C 5.043074 4.622577 5.708799 3.697842 5.997809 16 C 6.780792 6.019258 7.034068 4.697959 6.964371 17 C 6.105870 5.349886 6.236013 4.283537 6.225581 18 C 6.898879 6.006163 6.881041 4.749499 6.710066 19 H 6.096913 5.778411 7.009748 4.614030 7.260562 20 H 4.653272 4.449154 5.497402 3.823840 5.941151 21 H 7.630162 6.801999 7.767123 5.437764 7.593543 22 H 6.532752 5.715319 6.434799 4.786033 6.344226 23 H 7.813318 6.778246 7.515788 5.514141 7.171093 24 H 2.371623 3.788928 4.122530 4.992310 5.481910 25 H 2.486942 3.025798 2.797581 4.381126 4.054801 26 C 2.684843 4.031762 4.502654 5.054925 5.790086 27 C 2.673168 3.711244 3.748985 4.993429 5.043634 28 H 5.669872 3.864903 3.384127 3.388709 2.144341 29 H 2.921792 2.165400 1.081471 3.403039 2.128972 30 H 2.898979 2.136018 3.385919 1.080765 3.863395 31 H 3.630243 4.758629 5.128989 5.705993 6.312858 32 H 3.115833 4.728228 5.305664 5.718626 6.646785 33 H 3.018488 3.526162 3.276668 4.792595 4.423080 34 H 2.363786 2.925007 3.669228 3.501073 4.697252 35 H 2.394626 3.692816 4.751539 4.147637 5.916269 36 H 4.914282 3.390095 2.139025 3.865206 1.082152 37 H 4.921782 3.381836 3.857607 2.134024 3.386972 38 H 3.653413 4.722131 4.619265 6.040043 5.872606 39 O 4.296454 5.079238 6.384070 4.815457 7.272024 40 H 5.252925 5.967098 7.265302 5.599196 8.090519 41 O 5.255817 5.784917 7.178411 5.148942 7.905186 42 H 5.229464 5.914567 7.292571 5.406928 8.093168 6 7 8 9 10 6 C 0.000000 7 C 1.386990 0.000000 8 O 4.222965 5.339638 0.000000 9 Si 4.913912 6.175090 1.572246 0.000000 10 H 4.575980 5.284068 2.236464 3.164917 0.000000 11 C 5.032088 5.588373 2.821040 4.351660 2.742618 12 C 5.356423 5.458791 4.317120 5.611162 2.587139 13 C 4.244737 5.577054 2.901111 1.887326 4.223221 14 C 4.473532 5.840232 3.765227 2.882565 5.412185 15 C 4.131312 5.307922 3.683034 2.863248 4.305635 16 C 4.602402 5.860001 4.980766 4.183638 6.413270 17 C 4.269029 5.326932 4.918671 4.170704 5.506478 18 C 4.503143 5.608165 5.463295 4.699159 6.454946 19 H 4.999295 6.376427 3.812313 2.998178 5.762379 20 H 4.435963 5.475186 3.664137 2.965801 3.733365 21 H 5.198078 6.403294 5.777201 5.029439 7.359039 22 H 4.660606 5.508010 5.679543 5.009026 5.903955 23 H 5.038281 5.985473 6.505493 5.781966 7.420698 24 H 6.156397 6.364296 4.529871 5.655529 2.573617 25 H 5.264330 5.136216 5.004403 6.220451 3.163564 26 C 6.229469 6.545412 4.242412 5.706732 3.589929 27 C 6.022806 6.048424 4.932678 6.392315 3.714219 28 H 2.145866 1.082645 6.313704 7.047773 6.339723 29 H 3.856405 3.375022 5.136958 6.424708 3.982581 30 H 2.158609 3.395801 2.103254 2.822230 3.044848 31 H 6.791808 7.059359 4.945985 6.429306 4.607693 32 H 6.980639 7.383451 4.440165 5.746004 3.637347 33 H 5.635435 5.487927 5.260350 6.781035 4.272082 34 H 4.572016 5.083314 3.111454 4.666522 3.468344 35 H 5.447719 6.212834 2.337306 3.726980 2.827548 36 H 3.385568 2.148366 6.517041 7.601381 5.841577 37 H 1.082488 2.148953 4.556414 4.965865 5.262171 38 H 7.040390 6.974130 5.908462 7.321067 4.533015 39 O 5.944236 7.081695 2.662487 1.665895 3.103141 40 H 6.636946 7.814050 3.513210 2.245893 4.041552 41 O 6.130529 7.452368 2.731486 1.662878 4.622261 42 H 6.455769 7.731883 2.798158 2.228950 4.745570 11 12 13 14 15 11 C 0.000000 12 C 2.700309 0.000000 13 C 5.627664 6.585623 0.000000 14 C 6.375886 7.628228 1.397847 0.000000 15 C 6.192835 6.583452 1.398487 2.388582 0.000000 16 C 7.469723 8.515795 2.432447 1.390013 2.767077 17 C 7.312949 7.588797 2.434165 2.770217 1.389275 18 C 7.889177 8.498821 2.815309 2.406856 2.404542 19 H 6.323525 7.925426 2.145310 1.084478 3.374218 20 H 5.985830 6.015709 2.147466 3.375549 1.085495 21 H 8.173938 9.388846 3.410163 2.148541 3.850603 22 H 7.914496 7.841498 3.411623 3.853735 2.148158 23 H 8.845116 9.358049 3.898511 3.389985 3.387869 24 H 3.171539 1.093014 6.786438 7.939475 6.759315 25 H 3.641843 1.087330 6.948089 7.994906 6.746990 26 C 1.533874 2.447235 7.062950 7.882943 7.526536 27 C 2.481042 1.532497 7.504087 8.401151 7.707742 28 H 6.631613 6.492838 6.247531 6.347944 5.913399 29 H 3.946664 2.620568 6.742432 7.515214 6.556261 30 H 3.705987 4.629777 2.693755 3.269500 3.061921 31 H 2.173638 3.419577 7.789487 8.482317 8.359006 32 H 2.156787 2.760790 7.276197 8.193746 7.740759 33 H 2.808937 2.167402 7.706499 8.480843 7.904501 34 H 1.093338 3.344184 5.706546 6.249263 6.334883 35 H 1.086707 3.512204 5.229815 5.957953 5.970040 36 H 5.900785 5.036777 7.337256 7.802222 6.990690 37 H 5.778878 6.336500 3.954570 3.886508 3.887752 38 H 3.445413 2.179339 8.494078 9.438095 8.652956 39 O 5.004177 5.656359 2.838896 4.083076 3.209271 40 H 5.933573 6.587394 3.063017 4.194054 3.390515 41 O 5.207732 6.933146 2.783621 3.141537 4.041414 42 H 4.855440 6.846130 3.592571 3.884064 4.863293 16 17 18 19 20 16 C 0.000000 17 C 2.400713 0.000000 18 C 1.388958 1.388826 0.000000 19 H 2.142470 3.854628 3.385756 0.000000 20 H 3.852521 2.140296 3.383418 4.275615 0.000000 21 H 1.083548 3.383408 2.145612 2.466262 4.936044 22 H 3.384101 1.083534 2.146556 4.938142 2.462854 23 H 2.148706 2.148252 1.083202 4.280698 4.278094 24 H 8.894995 7.853694 8.857828 8.243332 6.071657 25 H 8.742384 7.611443 8.569566 8.405640 6.137849 26 C 8.971625 8.658067 9.323651 7.843423 7.186201 27 C 9.346025 8.724285 9.493719 8.534000 7.264834 28 H 6.145968 5.693827 5.814073 6.904955 6.170621 29 H 8.050436 7.158406 7.885431 7.931581 6.220217 30 H 4.023279 3.855876 4.276364 3.650350 3.308651 31 H 9.574450 9.464310 10.025706 8.334501 8.105062 32 H 9.357228 8.960739 9.704329 8.147656 7.309304 33 H 9.328127 8.804197 9.477163 8.611500 7.562173 34 H 7.255739 7.329630 7.746302 6.137173 6.288654 35 H 7.168777 7.178582 7.710192 5.792788 5.812685 36 H 7.937575 7.137008 7.616051 8.314359 6.896522 37 H 3.777106 3.778928 3.720866 4.436197 4.433839 38 H 10.393866 9.682267 10.506326 9.575670 8.136759 39 O 5.224462 4.571059 5.426398 4.388149 2.804716 40 H 5.264933 4.647550 5.455998 4.498248 3.058267 41 O 4.508376 5.179386 5.371656 2.728553 4.362458 42 H 5.258696 6.022071 6.188687 3.320425 5.135130 21 22 23 24 25 21 H 0.000000 22 H 4.280285 0.000000 23 H 2.474227 2.475229 0.000000 24 H 9.818694 8.078970 9.755336 0.000000 25 H 9.630834 7.728699 9.346642 1.753362 0.000000 26 C 9.696154 9.171098 10.267535 2.776794 3.434458 27 C 10.124140 9.078209 10.362659 2.161744 2.223362 28 H 6.567504 5.792829 6.002798 7.406051 6.103599 29 H 8.808937 7.305023 8.535613 3.632200 2.081725 30 H 4.800797 4.546817 5.173285 5.189632 4.930426 31 H 10.217476 10.030056 10.958236 3.806268 4.315751 32 H 10.127002 9.463521 10.689916 2.644975 3.808610 33 H 10.042139 9.156997 10.284337 3.061423 2.507826 34 H 7.857548 7.976137 8.648705 4.036182 4.113382 35 H 7.856663 7.870229 8.719431 3.737041 4.499477 36 H 8.532898 7.158922 7.990914 6.016224 4.419294 37 H 4.261107 4.261616 4.169991 7.082684 6.293745 38 H 11.190567 9.984958 11.372643 2.452252 2.657792 39 O 6.171622 5.164180 6.472697 5.402548 6.222893 40 H 6.180590 5.223608 6.467604 6.285607 7.128755 41 O 5.100698 6.131734 6.418342 6.946501 7.658359 42 H 5.774667 6.977565 7.231229 6.863885 7.665467 26 27 28 29 30 26 C 0.000000 27 C 1.531144 0.000000 28 H 7.576406 7.047075 0.000000 29 H 4.169555 3.111097 4.264115 0.000000 30 H 5.129364 5.351072 4.292830 4.288730 0.000000 31 H 1.089243 2.185663 8.040239 4.785813 5.788779 32 H 1.091869 2.153429 8.440169 4.951311 5.664637 33 H 2.161534 1.093244 6.419390 2.602838 5.309057 34 H 2.196689 2.950750 6.065262 3.853821 3.517621 35 H 2.235427 3.428778 7.247323 4.917993 3.771030 36 H 6.382660 5.455078 2.474606 2.440326 4.945422 37 H 7.082203 7.005694 2.479774 4.938890 2.478180 38 H 2.186428 1.089307 7.942859 3.824411 6.411607 39 O 6.091625 6.652773 7.986254 6.880433 3.982349 40 H 7.014034 7.599173 8.666610 7.790576 4.727348 41 O 6.540309 7.492040 8.265315 7.837899 4.082788 42 H 6.122066 7.221662 8.580997 7.882958 4.383161 31 32 33 34 35 31 H 0.000000 32 H 1.758799 0.000000 33 H 2.467323 3.052406 0.000000 34 H 2.433668 3.057576 2.866934 0.000000 35 H 2.752239 2.439592 3.871389 1.759649 0.000000 36 H 6.839930 7.263195 4.728850 5.477527 6.786127 37 H 7.615188 7.801182 6.642123 5.286410 6.045891 38 H 2.609002 2.455888 1.761002 3.960352 4.295361 39 O 6.958168 5.880327 7.241397 5.604628 4.406629 40 H 7.863368 6.755048 8.200377 6.516692 5.281005 41 O 7.084452 6.509920 7.884832 5.434454 4.349889 42 H 6.557884 6.067772 7.625458 5.072899 3.901472 36 37 38 39 40 36 H 0.000000 37 H 4.285284 0.000000 38 H 6.150380 8.044534 0.000000 39 O 8.283695 6.105415 7.433800 0.000000 40 H 9.105942 6.684660 8.359027 0.959927 0.000000 41 O 8.980728 6.017420 8.400152 2.688610 2.822952 42 H 9.151790 6.423029 8.101479 3.239644 3.489939 41 42 41 O 0.000000 42 H 0.959536 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3629145 0.1918078 0.1406004 Leave Link 202 at Wed Feb 28 20:37:00 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1988.6662806520 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030610624 Hartrees. Nuclear repulsion after empirical dispersion term = 1988.6632195896 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3627 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 251 GePol: Fraction of low-weight points (<1% of avg) = 6.92% GePol: Cavity surface area = 400.710 Ang**2 GePol: Cavity volume = 504.360 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153787189 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1988.6478408707 Hartrees. Leave Link 301 at Wed Feb 28 20:37:00 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43907 LenP2D= 94532. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:37:03 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:37:03 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000054 0.000044 -0.000038 Rot= 1.000000 -0.000003 0.000002 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46478993003 Leave Link 401 at Wed Feb 28 20:37:11 2018, MaxMem= 3087007744 cpu: 97.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 7.92D-15 for 2442 702. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 8.84D-14 for 1379 1270. E= -1478.98532492919 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98532492919 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=1.16D-03 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 E= -1478.98535860607 Delta-E= -0.000033676882 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98535860607 IErMin= 2 ErrMin= 3.63D-05 ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.102D+01 Coeff: -0.238D-01 0.102D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=3.31D-04 DE=-3.37D-05 OVMax= 4.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.12D+00 E= -1478.98535987515 Delta-E= -0.000001269080 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98535987515 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.512D+00 0.550D+00 Coeff: -0.617D-01 0.512D+00 0.550D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.24D-04 DE=-1.27D-06 OVMax= 2.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.14D+00 7.51D-01 E= -1478.98536103847 Delta-E= -0.000001163317 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98536103847 IErMin= 4 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.708D-01 0.170D+00 0.777D+00 Coeff: -0.172D-01 0.708D-01 0.170D+00 0.777D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.64D-07 MaxDP=3.61D-05 DE=-1.16D-06 OVMax= 8.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.94D-07 CP: 1.00D+00 1.14D+00 8.28D-01 9.67D-01 E= -1478.98536108184 Delta-E= -0.000000043373 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98536108184 IErMin= 5 ErrMin= 2.52D-06 ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-03-0.448D-01 0.157D-02 0.420D+00 0.623D+00 Coeff: 0.547D-03-0.448D-01 0.157D-02 0.420D+00 0.623D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=3.65D-05 DE=-4.34D-08 OVMax= 4.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.14D+00 8.43D-01 1.14D+00 8.61D-01 E= -1478.98536109908 Delta-E= -0.000000017240 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98536109908 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-10 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.207D-01-0.158D-01 0.497D-01 0.183D+00 0.802D+00 Coeff: 0.180D-02-0.207D-01-0.158D-01 0.497D-01 0.183D+00 0.802D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=5.84D-06 DE=-1.72D-08 OVMax= 1.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.14D+00 8.50D-01 1.18D+00 9.54D-01 CP: 1.04D+00 E= -1478.98536110007 Delta-E= -0.000000000990 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98536110007 IErMin= 7 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-03-0.287D-02-0.639D-02-0.294D-01 0.537D-03 0.316D+00 Coeff-Com: 0.722D+00 Coeff: 0.640D-03-0.287D-02-0.639D-02-0.294D-01 0.537D-03 0.316D+00 Coeff: 0.722D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=4.55D-06 DE=-9.90D-10 OVMax= 6.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.14D+00 8.51D-01 1.19D+00 9.68D-01 CP: 1.18D+00 1.05D+00 E= -1478.98536110025 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98536110025 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-04 0.288D-02 0.104D-03-0.243D-01-0.360D-01-0.779D-02 Coeff-Com: 0.356D+00 0.710D+00 Coeff: -0.481D-04 0.288D-02 0.104D-03-0.243D-01-0.360D-01-0.779D-02 Coeff: 0.356D+00 0.710D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=8.86D-07 DE=-1.81D-10 OVMax= 2.58D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.70D-09 CP: 1.00D+00 1.14D+00 8.51D-01 1.20D+00 9.86D-01 CP: 1.21D+00 1.16D+00 9.04D-01 E= -1478.98536110033 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98536110033 IErMin= 9 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-04 0.146D-02 0.576D-03-0.732D-02-0.147D-01-0.312D-01 Coeff-Com: 0.759D-01 0.288D+00 0.687D+00 Coeff: -0.747D-04 0.146D-02 0.576D-03-0.732D-02-0.147D-01-0.312D-01 Coeff: 0.759D-01 0.288D+00 0.687D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=4.21D-07 DE=-8.05D-11 OVMax= 5.29D-07 Error on total polarization charges = 0.00874 SCF Done: E(RM062X) = -1478.98536110 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473685494203D+03 PE=-7.457541418629D+03 EE= 2.516222722455D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.65 (included in total energy above) Leave Link 502 at Wed Feb 28 20:54:08 2018, MaxMem= 3087007744 cpu: 12129.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 20:54:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51179119D+02 Leave Link 801 at Wed Feb 28 20:54:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 20:54:08 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 20:54:09 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 20:54:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 20:54:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43907 LenP2D= 94532. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Wed Feb 28 20:54:31 2018, MaxMem= 3087007744 cpu: 265.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 20:54:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 20:58:57 2018, MaxMem= 3087007744 cpu: 3178.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.88894675D+00-9.58078494D-01 2.37655401D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001900118 0.000976398 -0.000697348 2 6 -0.000455881 0.000077281 -0.000191173 3 6 -0.000318801 0.000101342 -0.000419944 4 6 -0.000290356 -0.000038217 0.000143600 5 6 0.000010740 0.000022888 -0.000403257 6 6 0.000011756 -0.000098328 0.000152009 7 6 0.000170865 -0.000063309 -0.000101713 8 8 0.000884963 -0.000089797 0.000679601 9 14 0.001287832 -0.000389790 0.000534975 10 1 0.000052557 -0.000061701 0.000040486 11 6 -0.001597718 0.000029840 -0.000650814 12 6 -0.000486172 -0.000001613 0.000118503 13 6 0.000244521 -0.000071863 0.000052932 14 6 0.000154245 -0.000038216 -0.000037416 15 6 0.000159815 -0.000030299 0.000045902 16 6 -0.000011927 0.000036376 -0.000105645 17 6 -0.000012484 0.000043352 -0.000025902 18 6 -0.000092340 0.000072739 -0.000106026 19 1 0.000014804 -0.000006081 -0.000002409 20 1 0.000016894 -0.000005206 0.000006976 21 1 -0.000005341 0.000004236 -0.000009894 22 1 -0.000004734 0.000005363 -0.000001486 23 1 -0.000015379 0.000009818 -0.000008221 24 1 -0.000014377 0.000002531 -0.000037305 25 1 -0.000035445 0.000015476 0.000003144 26 6 -0.000268317 -0.000134034 0.000416639 27 6 -0.000539314 0.000017178 0.000645724 28 1 0.000026799 -0.000008509 -0.000002856 29 1 -0.000022573 0.000011169 -0.000044809 30 1 -0.000034535 -0.000004152 0.000023234 31 1 -0.000003789 -0.000085662 0.000056394 32 1 0.000064991 0.000094197 -0.000210226 33 1 -0.000052802 -0.000149719 0.000271880 34 1 0.000101064 0.000747090 -0.000798423 35 1 0.000649979 -0.000025442 0.000410046 36 1 0.000012688 0.000000798 -0.000040122 37 1 0.000003939 -0.000011724 0.000023698 38 1 0.000216385 -0.000021339 -0.000031855 39 8 0.000964374 -0.000402190 0.000159756 40 1 0.000038734 -0.000000475 0.000000911 41 8 0.001013333 -0.000498258 0.000146180 42 1 0.000061123 -0.000032152 -0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900118 RMS 0.000379010 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 20:58:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 300 Point Number: 47 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.929327 -0.335974 -1.084087 2 6 1.827812 -0.446007 0.714741 3 6 3.001033 -0.537912 1.468006 4 6 0.590280 -0.467912 1.357503 5 6 2.933703 -0.633594 2.849628 6 6 0.535062 -0.551538 2.740904 7 6 1.700960 -0.631159 3.487954 8 8 -0.611394 -0.492967 -1.323040 9 14 -1.909238 0.389512 -1.416783 10 1 1.230599 0.746677 -1.591585 11 6 1.737310 -1.924996 -1.948458 12 6 3.679505 -0.087415 -1.570515 13 6 -2.558896 0.962090 0.260149 14 6 -3.503240 0.223772 0.979228 15 6 -2.027555 2.099195 0.876942 16 6 -3.895591 0.597181 2.259370 17 6 -2.411668 2.481522 2.156148 18 6 -3.347319 1.727283 2.852221 19 1 -3.943581 -0.655464 0.521914 20 1 -1.297722 2.698303 0.341486 21 1 -4.632318 0.009986 2.794636 22 1 -1.983933 3.367496 2.610173 23 1 -3.652060 2.022286 3.848932 24 1 3.647907 0.555491 -2.453892 25 1 4.282881 0.424573 -0.824798 26 6 3.033353 -2.137187 -2.740933 27 6 4.178439 -1.482026 -1.963794 28 1 1.651898 -0.695280 4.567583 29 1 3.973090 -0.539577 0.994000 30 1 -0.307731 -0.431269 0.757263 31 1 3.212303 -3.197888 -2.912226 32 1 2.941517 -1.658015 -3.717734 33 1 4.400979 -2.068591 -1.068473 34 1 1.600666 -2.675397 -1.165122 35 1 0.821637 -1.888173 -2.532513 36 1 3.847153 -0.704837 3.425464 37 1 -0.430931 -0.552466 3.229410 38 1 5.091794 -1.424054 -2.554566 39 8 -1.612071 1.777362 -2.289005 40 1 -2.389455 2.304191 -2.487965 41 8 -3.228313 -0.362426 -2.094863 42 1 -3.003960 -1.128387 -2.627479 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11106 NET REACTION COORDINATE UP TO THIS POINT = 5.23682 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. Point Number 48 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 20:58:57 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.925679 -0.334053 -1.085514 2 6 0 1.825407 -0.445678 0.713718 3 6 0 2.999433 -0.537391 1.465830 4 6 0 0.588785 -0.468131 1.358268 5 6 0 2.933801 -0.633460 2.847542 6 6 0 0.535148 -0.552043 2.741717 7 6 0 1.701886 -0.631493 3.487446 8 8 0 -0.608081 -0.493359 -1.320398 9 14 0 -1.906395 0.388622 -1.415611 10 1 0 1.231571 0.751413 -1.592049 11 6 0 1.733644 -1.921875 -1.952539 12 6 0 3.677113 -0.087361 -1.569990 13 6 0 -2.557607 0.961695 0.260426 14 6 0 -3.502417 0.223535 0.979053 15 6 0 -2.026708 2.099013 0.877193 16 6 0 -3.895639 0.597342 2.258819 17 6 0 -2.411726 2.481733 2.156003 18 6 0 -3.347807 1.727653 2.851671 19 1 0 -3.942297 -0.655934 0.521740 20 1 0 -1.296366 2.697863 0.342132 21 1 0 -4.632717 0.010303 2.793767 22 1 0 -1.984349 3.367878 2.610028 23 1 0 -3.653297 2.023014 3.848053 24 1 0 3.646905 0.553619 -2.454978 25 1 0 4.279709 0.426156 -0.824696 26 6 0 3.032188 -2.137143 -2.740410 27 6 0 4.176055 -1.482904 -1.959801 28 1 0 1.654199 -0.695948 4.567128 29 1 0 3.970946 -0.538709 0.990753 30 1 0 -0.310066 -0.431717 0.759467 31 1 0 3.209993 -3.198781 -2.908694 32 1 0 2.945903 -1.659080 -3.719159 33 1 0 4.393444 -2.069453 -1.062125 34 1 0 1.597328 -2.669693 -1.170969 35 1 0 0.820827 -1.886413 -2.536483 36 1 0 3.848077 -0.704664 3.422085 37 1 0 -0.430327 -0.553404 3.231291 38 1 0 5.092774 -1.427556 -2.546954 39 8 0 -1.608351 1.775811 -2.288400 40 1 0 -2.385175 2.303338 -2.487731 41 8 0 -3.224356 -0.364452 -2.094348 42 1 0 -2.999068 -1.130115 -2.627085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805478 0.000000 3 C 2.775545 1.397290 0.000000 4 C 2.788786 1.394698 2.414040 0.000000 5 C 4.071226 2.411846 1.386601 2.782871 0.000000 6 C 4.077841 2.406005 2.775032 1.387029 2.402367 7 C 4.588084 2.782688 2.404041 2.408129 1.388199 8 O 2.549605 3.172028 4.558417 2.934003 5.471406 9 Si 3.913568 4.376807 5.764317 3.828100 6.530438 10 H 1.384413 2.665001 3.759917 3.256506 4.952315 11 C 1.819282 3.049017 3.899265 3.792824 5.112843 12 C 1.833875 2.961845 3.142925 4.272873 4.512795 13 C 4.856992 4.625687 5.880557 3.626216 6.276404 14 C 5.834172 5.376240 6.564298 4.166550 6.756523 15 C 5.039185 4.619628 5.706068 3.696277 5.996277 16 C 6.777891 6.017109 7.032671 4.696412 6.964390 17 C 6.103209 5.348197 6.234749 4.282657 6.225537 18 C 6.896499 6.004694 6.880293 4.748524 6.710698 19 H 6.092619 5.774727 7.006637 4.611480 7.258828 20 H 4.648898 4.445828 5.493947 3.822282 5.938779 21 H 7.627579 6.800139 7.766151 5.436326 7.594046 22 H 6.530669 5.714318 6.434158 4.785696 6.344708 23 H 7.811582 6.777513 7.515948 5.513628 7.172708 24 H 2.371923 3.789075 4.120954 4.993688 5.480364 25 H 2.487449 3.024964 2.795360 4.380411 4.052108 26 C 2.685922 4.030927 4.500304 5.055193 5.787568 27 C 2.673655 3.707976 3.743445 4.990776 5.037389 28 H 5.670717 3.865323 3.384205 3.388775 2.144357 29 H 2.921624 2.165350 1.081451 3.402802 2.128922 30 H 2.900353 2.136008 3.385690 1.080657 3.863085 31 H 3.630443 4.755894 5.124821 5.703871 6.308043 32 H 3.119718 4.730566 5.305202 5.723166 6.646322 33 H 3.016956 3.519244 3.268185 4.785181 4.413403 34 H 2.360155 2.924092 3.669512 3.501582 4.699025 35 H 2.394959 3.694416 4.752336 4.151439 5.917962 36 H 4.914409 3.390209 2.138951 3.865006 1.082160 37 H 4.922772 3.382028 3.857507 2.134029 3.386891 38 H 3.655414 4.719296 4.612690 6.037977 5.864498 39 O 4.288103 5.073305 6.377838 4.812574 7.267299 40 H 5.244569 5.961155 7.259090 5.596176 8.085878 41 O 5.248003 5.778576 7.172191 5.145032 7.900478 42 H 5.221425 5.908043 7.285965 5.403142 8.088086 6 7 8 9 10 6 C 0.000000 7 C 1.386976 0.000000 8 O 4.220331 5.335766 0.000000 9 Si 4.912164 6.172544 1.572442 0.000000 10 H 4.578813 5.285348 2.237760 3.163792 0.000000 11 C 5.034766 5.591022 2.814949 4.344717 2.743811 12 C 5.355249 5.456671 4.311614 5.605886 2.585480 13 C 4.244212 5.576306 2.901178 1.887218 4.223003 14 C 4.473303 5.840196 3.765447 2.882526 5.412935 15 C 4.131302 5.307684 3.682702 2.863016 4.304598 16 C 4.602842 5.861045 4.980809 4.183550 6.414141 17 C 4.269769 5.327919 4.918299 4.170480 5.505953 18 C 4.504047 5.609740 5.463071 4.698975 6.455261 19 H 4.998660 6.375956 3.812728 2.998221 5.763475 20 H 4.435577 5.474224 3.663555 2.965534 3.730976 21 H 5.198632 6.404709 5.777346 5.029396 7.360333 22 H 4.661650 5.509370 5.679041 5.008774 5.903006 23 H 5.039640 5.987857 6.505256 5.781788 7.421160 24 H 6.157204 6.363961 4.526405 5.652137 2.572472 25 H 5.262880 5.134040 4.998172 6.214376 3.160027 26 C 6.229082 6.543919 4.239106 5.702997 3.592313 27 C 6.018885 6.043088 4.927068 6.387093 3.714485 28 H 2.145952 1.082655 6.310461 7.046084 6.341052 29 H 3.856262 3.375013 5.129421 6.418229 3.979882 30 H 2.158281 3.395546 2.102011 2.819963 3.050585 31 H 6.788752 7.055208 4.941628 6.424654 4.609961 32 H 6.984281 7.385030 4.443396 5.748410 3.643352 33 H 5.626561 5.478212 5.250336 6.771636 4.270310 34 H 4.574034 5.085866 3.102030 4.657169 3.466274 35 H 5.451747 6.216013 2.336930 3.724228 2.831747 36 H 3.385512 2.148432 6.511001 7.596876 5.840188 37 H 1.082510 2.148964 4.555554 4.965873 5.265839 38 H 7.036229 6.967483 5.905668 7.318935 4.535266 39 O 5.942690 7.079067 2.662085 1.665798 3.098298 40 H 6.635406 7.811533 3.513153 2.246065 4.036282 41 O 6.128343 7.449538 2.731394 1.662777 4.620903 42 H 6.453594 7.728847 2.798161 2.228938 4.744444 11 12 13 14 15 11 C 0.000000 12 C 2.699788 0.000000 13 C 5.623791 6.581996 0.000000 14 C 6.372860 7.624954 1.397845 0.000000 15 C 6.189924 6.580464 1.398480 2.388621 0.000000 16 C 7.467986 8.513235 2.432418 1.390021 2.767094 17 C 7.311359 7.586648 2.434134 2.770249 1.389269 18 C 7.888005 8.496756 2.815254 2.406860 2.404532 19 H 6.319886 7.921743 2.145314 1.084479 3.374249 20 H 5.982345 6.012418 2.147484 3.375594 1.085501 21 H 8.172593 9.386437 3.410138 2.148542 3.850617 22 H 7.913404 7.839858 3.411594 3.853765 2.148146 23 H 8.844668 9.356483 3.898462 3.389993 3.387858 24 H 3.168767 1.093148 6.784978 7.938157 6.758809 25 H 3.642489 1.087329 6.943571 7.990998 6.742831 26 C 1.534046 2.446920 7.060709 7.880879 7.524925 27 C 2.481556 1.532460 7.499845 8.396888 7.704086 28 H 6.634400 6.490515 6.247782 6.349049 5.914094 29 H 3.947358 2.616765 6.738441 7.512144 6.553040 30 H 3.708409 4.630609 2.691111 3.266294 3.060280 31 H 2.173552 3.419249 7.785762 8.478400 8.355992 32 H 2.158606 2.761140 7.279710 8.197455 7.744455 33 H 2.808764 2.167889 7.697669 8.471648 7.896544 34 H 1.090259 3.339635 5.700821 6.245059 6.330021 35 H 1.084197 3.511277 5.229554 5.958297 5.970365 36 H 5.902458 5.033001 7.335232 7.801264 6.989290 37 H 5.781659 6.335658 3.955614 3.887666 3.889155 38 H 3.446946 2.180522 8.492246 9.435896 8.651503 39 O 4.995459 5.650102 2.839082 4.083294 3.209433 40 H 5.924823 6.580960 3.063023 4.194329 3.390126 41 O 5.198792 6.926905 2.783556 3.141471 4.041420 42 H 4.845663 6.839311 3.592809 3.884579 4.863405 16 17 18 19 20 16 C 0.000000 17 C 2.400729 0.000000 18 C 1.388956 1.388825 0.000000 19 H 2.142503 3.854662 3.385777 0.000000 20 H 3.852545 2.140297 3.383416 4.275648 0.000000 21 H 1.083544 3.383417 2.145610 2.466304 4.936065 22 H 3.384117 1.083533 2.146565 4.938175 2.462843 23 H 2.148706 2.148244 1.083208 4.280729 4.278087 24 H 8.894480 7.854030 8.858040 8.241351 6.071041 25 H 8.739204 7.608237 8.566712 8.401499 6.133086 26 C 8.970200 8.657082 9.322679 7.840857 7.184408 27 C 9.342185 8.721069 9.490334 8.529335 7.261205 28 H 6.148300 5.695870 5.816932 6.905616 6.170444 29 H 8.048712 7.156772 7.884386 7.927996 6.216163 30 H 4.020368 3.854280 4.274116 3.646901 3.307752 31 H 9.570985 9.461666 10.022789 8.330018 8.102194 32 H 9.361323 8.964823 9.708581 8.151002 7.312584 33 H 9.319300 8.796589 9.469043 8.601816 7.554679 34 H 7.253252 7.326558 7.744201 6.132531 6.282802 35 H 7.170008 7.179800 7.711756 5.792595 5.812445 36 H 7.938107 7.137312 7.617236 8.312899 6.894098 37 H 3.778665 3.780773 3.722771 4.436903 4.434862 38 H 10.391691 9.680799 10.504470 9.573129 8.135540 39 O 5.224718 4.571264 5.426634 4.388346 2.804856 40 H 5.265136 4.647235 5.455940 4.498760 3.057659 41 O 4.508407 5.179442 5.371708 2.728428 4.362494 42 H 5.259278 6.022321 6.189121 3.321088 5.135062 21 22 23 24 25 21 H 0.000000 22 H 4.280295 0.000000 23 H 2.474225 2.475228 0.000000 24 H 9.818181 8.079936 9.756038 0.000000 25 H 9.627957 7.725897 9.344363 1.753427 0.000000 26 C 9.694813 9.170501 10.266959 2.774806 3.434643 27 C 10.120304 9.075461 10.359603 2.161626 2.223447 28 H 6.570306 5.795166 6.006607 7.405557 6.101163 29 H 8.807684 7.304041 8.535553 3.629222 2.078980 30 H 4.797820 4.545846 5.171292 5.192414 4.930674 31 H 10.213931 10.027885 10.955616 3.804899 4.315960 32 H 10.131166 9.467645 10.694389 2.643028 3.808565 33 H 10.033189 9.150165 10.276583 3.062330 2.509456 34 H 7.855889 7.973495 8.647610 4.029788 4.110882 35 H 7.858132 7.871668 8.721451 3.734584 4.499117 36 H 8.534040 7.159764 7.993265 6.013619 4.415904 37 H 4.262543 4.263496 4.172033 7.083995 6.292457 38 H 11.188205 9.983803 11.370853 2.454395 2.657724 39 O 6.171890 5.164364 6.472942 5.398076 6.215565 40 H 6.180912 5.223127 6.467525 6.280811 7.121108 41 O 5.100744 6.131807 6.418420 6.941696 7.651671 42 H 5.775378 6.977746 7.231712 6.858101 7.658406 26 27 28 29 30 26 C 0.000000 27 C 1.531605 0.000000 28 H 7.574696 7.041297 0.000000 29 H 4.166274 3.104729 4.264094 0.000000 30 H 5.131109 5.350205 4.292603 4.288589 0.000000 31 H 1.089500 2.185843 8.035707 4.781288 5.788166 32 H 1.092675 2.153986 8.441486 4.948658 5.671494 33 H 2.162000 1.094129 6.409249 2.595378 5.303148 34 H 2.192162 2.946278 6.068333 3.853336 3.517567 35 H 2.234853 3.428256 7.250725 4.917413 3.776023 36 H 6.379186 5.447744 2.474733 2.440084 4.945117 37 H 7.082263 7.002154 2.479925 4.938768 2.477738 38 H 2.187911 1.090039 7.935315 3.816271 6.412082 39 O 6.086881 6.647297 7.984491 6.873020 3.980982 40 H 7.009247 7.593687 8.665062 7.783146 4.725558 41 O 6.534843 7.485662 8.263502 7.830746 4.079446 42 H 6.115798 7.214715 8.578933 7.875252 4.380323 31 32 33 34 35 31 H 0.000000 32 H 1.759908 0.000000 33 H 2.466933 3.053459 0.000000 34 H 2.429055 3.055039 2.861887 0.000000 35 H 2.751175 2.442612 3.869216 1.755309 0.000000 36 H 6.834218 7.261005 4.718920 5.479357 6.787143 37 H 7.612448 7.805781 6.633294 5.288664 6.050580 38 H 2.610164 2.456974 1.762331 3.956561 4.296533 39 O 6.953256 5.881052 7.232658 5.593527 4.401628 40 H 7.858526 6.755559 8.191662 6.505785 5.275873 41 O 7.077954 6.510620 7.874223 5.423598 4.344578 42 H 6.550658 6.067546 7.614505 5.061366 3.895098 36 37 38 39 40 36 H 0.000000 37 H 4.285327 0.000000 38 H 6.140136 8.040952 0.000000 39 O 8.278587 6.105733 7.431924 0.000000 40 H 9.100958 6.685030 8.357201 0.959934 0.000000 41 O 8.975862 6.017038 8.397006 2.688838 2.824195 42 H 9.146412 6.422740 8.097703 3.239322 3.490686 41 42 41 O 0.000000 42 H 0.959585 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3631521 0.1919891 0.1407305 Leave Link 202 at Wed Feb 28 20:58:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1989.2387866861 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030620093 Hartrees. Nuclear repulsion after empirical dispersion term = 1989.2357246768 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3625 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 252 GePol: Fraction of low-weight points (<1% of avg) = 6.95% GePol: Cavity surface area = 400.558 Ang**2 GePol: Cavity volume = 504.212 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153708339 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1989.2203538430 Hartrees. Leave Link 301 at Wed Feb 28 20:58:58 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43917 LenP2D= 94553. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 20:59:01 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 20:59:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000004 0.000013 Rot= 1.000000 0.000005 0.000005 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46479820565 Leave Link 401 at Wed Feb 28 20:59:10 2018, MaxMem= 3087007744 cpu: 95.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1807 162. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-13 for 1376 1268. E= -1478.98543113372 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98543113372 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.23D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=9.59D-04 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 E= -1478.98545786090 Delta-E= -0.000026727182 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98545786090 IErMin= 2 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 2.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-01 0.103D+01 Coeff: -0.305D-01 0.103D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.78D-04 DE=-2.67D-05 OVMax= 3.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.11D+00 E= -1478.98545894455 Delta-E= -0.000001083650 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98545894455 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 9.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.476D+00 0.577D+00 Coeff: -0.523D-01 0.476D+00 0.577D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.14D-04 DE=-1.08D-06 OVMax= 1.75D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.13D+00 9.01D-01 E= -1478.98545957152 Delta-E= -0.000000626973 Rises=F Damp=F DIIS: error= 4.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98545957152 IErMin= 4 ErrMin= 4.93D-06 ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.403D-01 0.185D+00 0.788D+00 Coeff: -0.133D-01 0.403D-01 0.185D+00 0.788D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=2.71D-05 DE=-6.27D-07 OVMax= 7.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 1.00D+00 1.13D+00 1.00D+00 9.43D-01 E= -1478.98545960973 Delta-E= -0.000000038208 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98545960973 IErMin= 5 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.465D-01 0.149D-01 0.417D+00 0.615D+00 Coeff: 0.323D-03-0.465D-01 0.149D-01 0.417D+00 0.615D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=3.25D-05 DE=-3.82D-08 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.13D+00 1.04D+00 1.11D+00 8.87D-01 E= -1478.98545962205 Delta-E= -0.000000012315 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98545962205 IErMin= 6 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.189D-01-0.158D-01 0.412D-01 0.185D+00 0.807D+00 Coeff: 0.153D-02-0.189D-01-0.158D-01 0.412D-01 0.185D+00 0.807D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=7.39D-08 MaxDP=5.51D-06 DE=-1.23D-08 OVMax= 1.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-08 CP: 1.00D+00 1.13D+00 1.05D+00 1.13D+00 9.70D-01 CP: 1.07D+00 E= -1478.98545962277 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98545962277 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-11 BMatP= 5.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.150D-02-0.773D-02-0.337D-01-0.223D-02 0.309D+00 Coeff-Com: 0.736D+00 Coeff: 0.536D-03-0.150D-02-0.773D-02-0.337D-01-0.223D-02 0.309D+00 Coeff: 0.736D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.24D-06 DE=-7.21D-10 OVMax= 5.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.15D+00 9.90D-01 CP: 1.23D+00 9.96D-01 E= -1478.98545962299 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98545962299 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 9.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.271D-02-0.900D-03-0.235D-01-0.334D-01 0.428D-02 Coeff-Com: 0.352D+00 0.699D+00 Coeff: -0.120D-04 0.271D-02-0.900D-03-0.235D-01-0.334D-01 0.428D-02 Coeff: 0.352D+00 0.699D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=6.34D-07 DE=-2.27D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 1.13D+00 1.06D+00 1.15D+00 1.01D+00 CP: 1.26D+00 1.12D+00 9.42D-01 E= -1478.98545962292 Delta-E= 0.000000000070 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98545962299 IErMin= 9 ErrMin= 4.07D-08 ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.147D-02 0.416D-03-0.739D-02-0.154D-01-0.323D-01 Coeff-Com: 0.759D-01 0.318D+00 0.660D+00 Coeff: -0.657D-04 0.147D-02 0.416D-03-0.739D-02-0.154D-01-0.323D-01 Coeff: 0.759D-01 0.318D+00 0.660D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=4.36D-07 DE= 7.00D-11 OVMax= 5.48D-07 Error on total polarization charges = 0.00874 SCF Done: E(RM062X) = -1478.98545962 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0036 KE= 1.473687233137D+03 PE=-7.458683365135D+03 EE= 2.516790318532D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.65 (included in total energy above) Leave Link 502 at Wed Feb 28 21:15:59 2018, MaxMem= 3087007744 cpu: 12045.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:15:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51567461D+02 Leave Link 801 at Wed Feb 28 21:15:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:15:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:16:00 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:16:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:16:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43917 LenP2D= 94553. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Wed Feb 28 21:16:22 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:16:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:20:48 2018, MaxMem= 3087007744 cpu: 3176.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.86637410D+00-9.51979507D-01 2.35371461D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001940131 0.000882600 -0.000773288 2 6 -0.000498844 0.000067597 -0.000209678 3 6 -0.000320015 0.000095345 -0.000436411 4 6 -0.000292317 -0.000050523 0.000151512 5 6 0.000020811 0.000024087 -0.000428518 6 6 0.000024183 -0.000101257 0.000160683 7 6 0.000192933 -0.000069386 -0.000109383 8 8 0.000882442 -0.000070576 0.000690198 9 14 0.001317607 -0.000387486 0.000542194 10 1 -0.000001606 0.000141103 -0.000035089 11 6 0.000377058 0.001073804 -0.000893984 12 6 -0.000489261 0.000013702 0.000084251 13 6 0.000250759 -0.000069601 0.000051905 14 6 0.000158709 -0.000040062 -0.000034567 15 6 0.000166635 -0.000029398 0.000053331 16 6 -0.000012293 0.000036406 -0.000113676 17 6 -0.000011524 0.000044946 -0.000029649 18 6 -0.000100850 0.000078588 -0.000109082 19 1 0.000010596 -0.000001769 -0.000001700 20 1 0.000010226 -0.000003353 0.000007592 21 1 -0.000003182 0.000002759 -0.000009043 22 1 -0.000003616 0.000002020 -0.000001008 23 1 -0.000010012 0.000004650 -0.000011226 24 1 -0.000014689 -0.000040893 0.000012713 25 1 -0.000032337 0.000023522 -0.000008116 26 6 -0.000084829 0.000085898 -0.000076371 27 6 -0.000410757 -0.000300565 0.000863917 28 1 0.000021607 -0.000004694 -0.000009852 29 1 -0.000022973 0.000002753 -0.000021031 30 1 -0.000009833 -0.000005845 0.000026514 31 1 -0.000043122 0.000083809 0.000012672 32 1 0.000008928 -0.000154508 0.000261458 33 1 -0.000093080 0.000157455 -0.000175148 34 1 -0.000315128 -0.000660538 0.000655878 35 1 -0.000611479 0.000155506 -0.000568795 36 1 0.000003419 0.000002779 -0.000031430 37 1 0.000012522 -0.000007395 0.000014210 38 1 -0.000235125 -0.000041010 0.000198462 39 8 0.000963106 -0.000387614 0.000156055 40 1 0.000044202 -0.000010217 0.000006721 41 8 0.001052837 -0.000543819 0.000122833 42 1 0.000038426 0.000001179 0.000013946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940131 RMS 0.000373882 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:20:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 300 Point Number: 48 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.925679 -0.334053 -1.085514 2 6 1.825407 -0.445678 0.713718 3 6 2.999433 -0.537391 1.465830 4 6 0.588785 -0.468131 1.358268 5 6 2.933801 -0.633460 2.847542 6 6 0.535148 -0.552043 2.741717 7 6 1.701886 -0.631493 3.487446 8 8 -0.608081 -0.493359 -1.320398 9 14 -1.906395 0.388622 -1.415611 10 1 1.231571 0.751413 -1.592049 11 6 1.733644 -1.921875 -1.952539 12 6 3.677113 -0.087361 -1.569990 13 6 -2.557607 0.961695 0.260426 14 6 -3.502417 0.223535 0.979053 15 6 -2.026708 2.099013 0.877193 16 6 -3.895639 0.597342 2.258819 17 6 -2.411726 2.481733 2.156003 18 6 -3.347807 1.727653 2.851671 19 1 -3.942297 -0.655934 0.521740 20 1 -1.296366 2.697863 0.342132 21 1 -4.632717 0.010303 2.793767 22 1 -1.984349 3.367878 2.610028 23 1 -3.653297 2.023014 3.848053 24 1 3.646905 0.553619 -2.454978 25 1 4.279709 0.426156 -0.824696 26 6 3.032188 -2.137143 -2.740410 27 6 4.176055 -1.482904 -1.959801 28 1 1.654199 -0.695948 4.567128 29 1 3.970946 -0.538709 0.990753 30 1 -0.310066 -0.431717 0.759467 31 1 3.209993 -3.198781 -2.908694 32 1 2.945903 -1.659080 -3.719159 33 1 4.393444 -2.069453 -1.062125 34 1 1.597328 -2.669693 -1.170969 35 1 0.820827 -1.886413 -2.536483 36 1 3.848077 -0.704664 3.422085 37 1 -0.430327 -0.553404 3.231291 38 1 5.092774 -1.427556 -2.546954 39 8 -1.608351 1.775811 -2.288400 40 1 -2.385175 2.303338 -2.487731 41 8 -3.224356 -0.364452 -2.094348 42 1 -2.999068 -1.130115 -2.627085 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11001 NET REACTION COORDINATE UP TO THIS POINT = 5.34683 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. Point Number 49 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:20:50 2018, MaxMem= 3087007744 cpu: 3.7 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.921898 -0.332377 -1.086959 2 6 0 1.822950 -0.445296 0.712642 3 6 0 2.997818 -0.536915 1.463575 4 6 0 0.587338 -0.468382 1.359034 5 6 0 2.933925 -0.633337 2.845349 6 6 0 0.535307 -0.552560 2.742512 7 6 0 1.702880 -0.631821 3.486871 8 8 0 -0.604699 -0.493528 -1.317826 9 14 0 -1.903594 0.387813 -1.414449 10 1 0 1.233233 0.757168 -1.593079 11 6 0 1.731169 -1.919305 -1.956166 12 6 0 3.674452 -0.087255 -1.569507 13 6 0 -2.556348 0.961335 0.260707 14 6 0 -3.501620 0.223327 0.978882 15 6 0 -2.025890 2.098859 0.877468 16 6 0 -3.895689 0.597500 2.258277 17 6 0 -2.411787 2.481938 2.155888 18 6 0 -3.348286 1.728004 2.851145 19 1 0 -3.941105 -0.656319 0.521542 20 1 0 -1.295099 2.697512 0.342804 21 1 0 -4.633076 0.010572 2.792908 22 1 0 -1.984722 3.368206 2.609950 23 1 0 -3.654437 2.023626 3.847235 24 1 0 3.645370 0.551598 -2.456038 25 1 0 4.276354 0.428054 -0.824899 26 6 0 3.031752 -2.137405 -2.739151 27 6 0 4.173515 -1.483487 -1.956050 28 1 0 1.656583 -0.696505 4.566591 29 1 0 3.968820 -0.538058 0.987566 30 1 0 -0.312310 -0.432197 0.761714 31 1 0 3.208555 -3.199203 -2.906043 32 1 0 2.948118 -1.660790 -3.717915 33 1 0 4.387871 -2.068790 -1.057570 34 1 0 1.583928 -2.669409 -1.174886 35 1 0 0.820660 -1.878299 -2.547373 36 1 0 3.848982 -0.704463 3.418645 37 1 0 -0.429618 -0.554280 3.233154 38 1 0 5.091432 -1.429629 -2.540413 39 8 0 -1.604799 1.774372 -2.287798 40 1 0 -2.381102 2.302575 -2.487257 41 8 0 -3.220428 -0.366435 -2.093794 42 1 0 -2.994475 -1.131655 -2.626856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805854 0.000000 3 C 2.775728 1.397358 0.000000 4 C 2.789701 1.394665 2.413720 0.000000 5 C 4.071587 2.412066 1.386607 2.782591 0.000000 6 C 4.078721 2.406221 2.774867 1.387013 2.402179 7 C 4.588851 2.783083 2.404079 2.408077 1.388173 8 O 2.542236 3.165218 4.551506 2.930386 5.465659 9 Si 3.906445 4.371009 5.758645 3.824921 6.526118 10 H 1.384748 2.666465 3.759195 3.261001 4.952323 11 C 1.819406 3.050190 3.900004 3.795270 5.114184 12 C 1.834225 2.960483 3.140002 4.272222 4.509716 13 C 4.852277 4.621808 5.877109 3.623972 6.274268 14 C 5.830185 5.372987 6.561676 4.164439 6.755280 15 C 5.035366 4.616650 5.703374 3.694806 5.994765 16 C 6.774924 6.014918 7.031279 4.694920 6.964426 17 C 6.100595 5.346462 6.233506 4.281835 6.225506 18 C 6.894105 6.003175 6.879553 4.747594 6.711344 19 H 6.088269 5.771081 7.003595 4.609068 7.257179 20 H 4.644731 4.442550 5.490609 3.820887 5.936491 21 H 7.624872 6.798205 7.765141 5.434898 7.594529 22 H 6.528639 5.713225 6.433495 4.785362 6.345143 23 H 7.809772 6.776652 7.516030 5.513066 7.174241 24 H 2.371950 3.788872 4.119169 4.994667 5.478588 25 H 2.488050 3.024229 2.793372 4.379726 4.049615 26 C 2.686938 4.029803 4.497291 5.055286 5.784326 27 C 2.673977 3.704715 3.737926 4.988074 5.031179 28 H 5.671473 3.865708 3.384241 3.388767 2.144357 29 H 2.921617 2.165397 1.081402 3.402538 2.128719 30 H 2.901593 2.135864 3.385340 1.080494 3.862645 31 H 3.630874 4.753819 5.121108 5.702547 6.303777 32 H 3.120855 4.730039 5.302207 5.724555 6.643214 33 H 3.016126 3.514001 3.261144 4.779679 4.405367 34 H 2.362979 2.926871 3.675336 3.501209 4.704293 35 H 2.394871 3.699430 4.756788 4.159605 5.924294 36 H 4.914526 3.390342 2.138890 3.864719 1.082154 37 H 4.923641 3.382146 3.857334 2.133987 3.386748 38 H 3.655467 4.715322 4.605657 6.034612 5.856223 39 O 4.279953 5.067448 6.371729 4.809864 7.262662 40 H 5.236374 5.955183 7.252900 5.593191 8.081199 41 O 5.240076 5.772172 7.165929 5.141157 7.895723 42 H 5.213525 5.901772 7.279623 5.399688 8.083270 6 7 8 9 10 6 C 0.000000 7 C 1.386931 0.000000 8 O 4.217754 5.331900 0.000000 9 Si 4.910486 6.170028 1.572649 0.000000 10 H 4.582558 5.287320 2.240089 3.163545 0.000000 11 C 5.037425 5.593305 2.810089 4.339096 2.746503 12 C 5.353900 5.454411 4.305756 5.600386 2.583245 13 C 4.243768 5.575599 2.901263 1.887105 4.223640 14 C 4.473161 5.840215 3.765754 2.882495 5.414685 15 C 4.131360 5.307477 3.682332 2.862782 4.304140 16 C 4.603351 5.862136 4.980910 4.183459 6.415939 17 C 4.270558 5.328930 4.917891 4.170243 5.505975 18 C 4.505005 5.611346 5.462856 4.698781 6.456313 19 H 4.998174 6.375605 3.813316 2.998287 5.765705 20 H 4.435307 5.473343 3.662933 2.965285 3.728947 21 H 5.199216 6.406137 5.777549 5.029338 7.362600 22 H 4.662673 5.510681 5.678457 5.008504 5.902390 23 H 5.040943 5.990167 6.504984 5.781579 7.422281 24 H 6.157644 6.363326 4.522268 5.648251 2.570090 25 H 5.261506 5.132003 4.991690 6.208136 3.155788 26 C 6.228370 6.541867 4.236304 5.699930 3.595373 27 C 6.014953 6.037777 4.921248 6.381720 3.714504 28 H 2.145983 1.082646 6.307215 7.044391 6.343022 29 H 3.856041 3.374878 5.121903 6.411876 3.977534 30 H 2.157893 3.395191 2.100890 2.817852 3.057506 31 H 6.786542 7.051798 4.938018 6.420717 4.612878 32 H 6.984765 7.383653 4.443584 5.748203 3.647229 33 H 5.619771 5.470466 5.241654 6.763490 4.269022 34 H 4.574567 5.088997 3.089495 4.644008 3.469770 35 H 5.460942 6.224477 2.336884 3.720261 2.833122 36 H 3.385361 2.148414 6.504915 7.592364 5.839168 37 H 1.082503 2.148937 4.554752 4.965920 5.270436 38 H 7.031132 6.960383 5.900586 7.314457 4.534889 39 O 5.941269 7.076531 2.661656 1.665702 3.093827 40 H 6.633832 7.808956 3.513028 2.246162 4.031284 41 O 6.126178 7.446692 2.731358 1.662664 4.620422 42 H 6.451730 7.726100 2.798534 2.229065 4.744456 11 12 13 14 15 11 C 0.000000 12 C 2.698566 0.000000 13 C 5.620980 6.578153 0.000000 14 C 6.370829 7.621467 1.397845 0.000000 15 C 6.187941 6.577285 1.398478 2.388657 0.000000 16 C 7.467085 8.510455 2.432384 1.390017 2.767102 17 C 7.310541 7.584301 2.434100 2.770271 1.389253 18 C 7.887583 8.494479 2.815194 2.406852 2.404509 19 H 6.317346 7.917893 2.145318 1.084474 3.374276 20 H 5.979846 6.009018 2.147510 3.375636 1.085498 21 H 8.172010 9.383776 3.410101 2.148522 3.850619 22 H 7.912966 7.838005 3.411558 3.853781 2.148123 23 H 8.844824 9.354652 3.898389 3.389967 3.387822 24 H 3.165344 1.093122 6.783060 7.936367 6.757920 25 H 3.642502 1.087323 6.938930 7.987016 6.738540 26 C 1.533672 2.446271 7.058909 7.879199 7.523670 27 C 2.480926 1.532299 7.495481 8.392541 7.700302 28 H 6.636803 6.488041 6.248028 6.350181 5.914752 29 H 3.947211 2.613139 6.734562 7.509145 6.549961 30 H 3.711357 4.631182 2.688614 3.263215 3.058758 31 H 2.173264 3.418714 7.782833 8.475424 8.353672 32 H 2.156746 2.760295 7.280393 8.198105 7.745532 33 H 2.808538 2.167378 7.690364 8.464337 7.889867 34 H 1.093038 3.345673 5.690792 6.234536 6.322920 35 H 1.086386 3.508302 5.230012 5.960991 5.970776 36 H 5.903351 5.029221 7.333192 7.800294 6.987869 37 H 5.784577 6.334591 3.956704 3.888909 3.890563 38 H 3.445649 2.180013 8.488317 9.431768 8.648029 39 O 4.988177 5.643765 2.839252 4.083488 3.209598 40 H 5.917525 6.574441 3.062833 4.194396 3.389551 41 O 5.191211 6.920418 2.783461 3.141374 4.041410 42 H 4.837554 6.832520 3.593130 3.885166 4.863606 16 17 18 19 20 16 C 0.000000 17 C 2.400740 0.000000 18 C 1.388950 1.388823 0.000000 19 H 2.142516 3.854680 3.385777 0.000000 20 H 3.852551 2.140266 3.383385 4.275684 0.000000 21 H 1.083538 3.383425 2.145612 2.466307 4.936065 22 H 3.384121 1.083526 2.146565 4.938186 2.462795 23 H 2.148680 2.148227 1.083197 4.280715 4.278040 24 H 8.893506 7.853995 8.857842 8.238911 6.070149 25 H 8.735958 7.604917 8.563779 8.397345 6.128218 26 C 8.969026 8.656319 9.321893 7.838780 7.183071 27 C 9.338260 8.717731 9.486849 8.524654 7.257494 28 H 6.150649 5.697861 5.819769 6.906384 6.170263 29 H 8.047030 7.155242 7.883401 7.924524 6.212364 30 H 4.017534 3.852753 4.271925 3.643634 3.307028 31 H 9.568460 9.459744 10.020716 8.326598 8.099948 32 H 9.362288 8.966178 9.709850 8.151279 7.313626 33 H 9.312427 8.790380 9.462655 8.594214 7.548167 34 H 7.244688 7.320940 7.737759 6.120163 6.276625 35 H 7.174106 7.181994 7.715538 5.795333 5.810990 36 H 7.938607 7.137572 7.618374 8.311497 6.891719 37 H 3.780295 3.782607 3.724699 4.437769 4.435913 38 H 10.387734 9.677495 10.500876 9.568715 8.132282 39 O 5.224940 4.571458 5.426844 4.388505 2.805025 40 H 5.265107 4.646710 5.455650 4.499060 3.056898 41 O 4.508400 5.179472 5.371727 2.728258 4.362531 42 H 5.259913 6.022642 6.189614 3.321816 5.135102 21 22 23 24 25 21 H 0.000000 22 H 4.280298 0.000000 23 H 2.474212 2.475220 0.000000 24 H 9.817170 8.080560 9.756296 0.000000 25 H 9.625007 7.722937 9.341955 1.753288 0.000000 26 C 9.693661 9.170040 10.266439 2.772619 3.434381 27 C 10.116366 9.072550 10.356389 2.161133 2.223525 28 H 6.573106 5.797363 6.010284 7.404752 6.098851 29 H 8.806411 7.303128 8.535454 3.626345 2.076771 30 H 4.794874 4.544887 5.169267 5.194710 4.930842 31 H 10.211360 10.026324 10.953783 3.802870 4.316057 32 H 10.132066 9.469191 10.695800 2.640673 3.807496 33 H 10.026336 9.144483 10.270526 3.061609 2.510139 34 H 7.847091 7.969507 8.642149 4.033085 4.118971 35 H 7.863185 7.873624 8.725968 3.727161 4.497555 36 H 8.535112 7.160497 7.995464 6.010910 4.412811 37 H 4.264029 4.265282 4.173986 7.084871 6.291179 38 H 11.184121 9.980852 11.367376 2.454277 2.656751 39 O 6.172116 5.164550 6.473157 5.393307 6.208108 40 H 6.181004 5.222472 6.467224 6.275768 7.113296 41 O 5.100742 6.131861 6.418456 6.936368 7.644806 42 H 5.776118 6.978000 7.232233 6.852011 7.651450 26 27 28 29 30 26 C 0.000000 27 C 1.531170 0.000000 28 H 7.572393 7.035561 0.000000 29 H 4.162262 3.098485 4.263914 0.000000 30 H 5.132888 5.349213 4.292258 4.288390 0.000000 31 H 1.089278 2.185708 8.031959 4.777017 5.788372 32 H 1.091850 2.153417 8.439842 4.944078 5.675113 33 H 2.161361 1.093524 6.401116 2.588692 5.299050 34 H 2.196849 2.953403 6.071424 3.860902 3.514435 35 H 2.234467 3.427416 7.259744 4.919649 3.784823 36 H 6.374922 5.440546 2.474764 2.439712 4.944670 37 H 7.082075 6.998578 2.480023 4.938540 2.477232 38 H 2.186945 1.089474 7.927494 3.808122 6.410877 39 O 6.083036 6.641733 7.982761 6.865898 3.979824 40 H 7.005416 7.588112 8.663380 7.775930 4.723843 41 O 6.530129 7.479117 8.261653 7.823652 4.076200 42 H 6.110610 7.207902 8.577142 7.867901 4.377859 31 32 33 34 35 31 H 0.000000 32 H 1.758885 0.000000 33 H 2.466876 3.052341 0.000000 34 H 2.432488 3.057011 2.869948 0.000000 35 H 2.752358 2.437941 3.870503 1.758451 0.000000 36 H 6.829023 7.256487 4.710444 5.485618 6.792789 37 H 7.610628 7.807100 6.626632 5.287622 6.060586 38 H 2.609657 2.456368 1.761348 3.962866 4.294281 39 O 6.948888 5.880019 7.224641 5.581553 4.392293 40 H 7.854247 6.754507 8.183632 6.493412 5.266365 41 O 7.072210 6.508770 7.864985 5.406470 4.338417 42 H 6.544484 6.065047 7.605255 5.043280 3.888322 36 37 38 39 40 36 H 0.000000 37 H 4.285251 0.000000 38 H 6.130246 8.036311 0.000000 39 O 8.273562 6.106110 7.427580 0.000000 40 H 9.095927 6.685283 8.352900 0.959911 0.000000 41 O 8.970942 6.016667 8.391477 2.689043 2.825402 42 H 9.141305 6.422738 8.091857 3.239005 3.491368 41 42 41 O 0.000000 42 H 0.959568 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3633975 0.1921659 0.1408603 Leave Link 202 at Wed Feb 28 21:20:51 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1989.8034012243 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030632698 Hartrees. Nuclear repulsion after empirical dispersion term = 1989.8003379545 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3618 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 249 GePol: Fraction of low-weight points (<1% of avg) = 6.88% GePol: Cavity surface area = 400.395 Ang**2 GePol: Cavity volume = 504.052 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153711453 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1989.7849668092 Hartrees. Leave Link 301 at Wed Feb 28 21:20:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43927 LenP2D= 94571. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 21:20:54 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:20:55 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000056 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000001 0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46461816414 Leave Link 401 at Wed Feb 28 21:21:03 2018, MaxMem= 3087007744 cpu: 96.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39269772. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 6.78D-15 for 1927 396. Iteration 1 A^-1*A deviation from unit magnitude is 2.41D-14 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 6.93D-14 for 1373 1268. E= -1478.98552340132 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98552340132 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.683 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.10D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 E= -1478.98555735634 Delta-E= -0.000033955019 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98555735634 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.101D+01 Coeff: -0.143D-01 0.101D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=3.24D-04 DE=-3.40D-05 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.12D+00 E= -1478.98555866472 Delta-E= -0.000001308378 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98555866472 IErMin= 3 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-01 0.504D+00 0.556D+00 Coeff: -0.595D-01 0.504D+00 0.556D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.18D-04 DE=-1.31D-06 OVMax= 2.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.14D+00 7.54D-01 E= -1478.98555989217 Delta-E= -0.000001227449 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98555989217 IErMin= 4 ErrMin= 5.50D-06 ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.686D-01 0.167D+00 0.782D+00 Coeff: -0.169D-01 0.686D-01 0.167D+00 0.782D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=3.63D-05 DE=-1.23D-06 OVMax= 9.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 1.00D+00 1.14D+00 8.34D-01 9.80D-01 E= -1478.98555993641 Delta-E= -0.000000044245 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98555993641 IErMin= 5 ErrMin= 2.59D-06 ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 4.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03-0.451D-01-0.134D-02 0.426D+00 0.620D+00 Coeff: 0.405D-03-0.451D-01-0.134D-02 0.426D+00 0.620D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=3.92D-05 DE=-4.42D-08 OVMax= 4.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.14D+00 8.48D-01 1.17D+00 8.50D-01 E= -1478.98555995523 Delta-E= -0.000000018816 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98555995523 IErMin= 6 ErrMin= 5.35D-07 ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.205D-01-0.176D-01 0.400D-01 0.174D+00 0.823D+00 Coeff: 0.184D-02-0.205D-01-0.176D-01 0.400D-01 0.174D+00 0.823D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=6.18D-06 DE=-1.88D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 1.14D+00 8.55D-01 1.20D+00 9.46D-01 CP: 1.04D+00 E= -1478.98555995626 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98555995626 IErMin= 7 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 7.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-03-0.259D-02-0.674D-02-0.343D-01-0.383D-02 0.322D+00 Coeff-Com: 0.725D+00 Coeff: 0.666D-03-0.259D-02-0.674D-02-0.343D-01-0.383D-02 0.322D+00 Coeff: 0.725D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=4.90D-06 DE=-1.04D-09 OVMax= 6.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.14D+00 8.56D-01 1.22D+00 9.58D-01 CP: 1.19D+00 1.04D+00 E= -1478.98555995640 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98555995640 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.308D-02 0.340D-03-0.250D-01-0.371D-01-0.105D-01 Coeff-Com: 0.358D+00 0.711D+00 Coeff: -0.520D-04 0.308D-02 0.340D-03-0.250D-01-0.371D-01-0.105D-01 Coeff: 0.358D+00 0.711D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=9.19D-07 DE=-1.35D-10 OVMax= 2.73D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 1.14D+00 8.56D-01 1.23D+00 9.76D-01 CP: 1.22D+00 1.15D+00 8.92D-01 E= -1478.98555995634 Delta-E= 0.000000000060 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98555995640 IErMin= 9 ErrMin= 4.27D-08 ErrMax= 4.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.154D-02 0.667D-03-0.764D-02-0.153D-01-0.316D-01 Coeff-Com: 0.842D-01 0.297D+00 0.671D+00 Coeff: -0.760D-04 0.154D-02 0.667D-03-0.764D-02-0.153D-01-0.316D-01 Coeff: 0.842D-01 0.297D+00 0.671D+00 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=4.55D-07 DE= 6.00D-11 OVMax= 5.25D-07 Error on total polarization charges = 0.00875 SCF Done: E(RM062X) = -1478.98555996 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473684011716D+03 PE=-7.459808504551D+03 EE= 2.517353966069D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.65 (included in total energy above) Leave Link 502 at Wed Feb 28 21:37:55 2018, MaxMem= 3087007744 cpu: 12076.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:37:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52392034D+02 Leave Link 801 at Wed Feb 28 21:37:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Feb 28 21:37:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:37:55 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Feb 28 21:37:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Feb 28 21:37:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43927 LenP2D= 94571. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Wed Feb 28 21:38:18 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Feb 28 21:38:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Feb 28 21:42:44 2018, MaxMem= 3087007744 cpu: 3181.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.84140893D+00-9.45801703D-01 2.30350501D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002034401 0.000977643 -0.000728683 2 6 -0.000487227 0.000069348 -0.000201758 3 6 -0.000334870 0.000093618 -0.000452229 4 6 -0.000299789 -0.000050444 0.000164567 5 6 0.000026170 0.000020998 -0.000436312 6 6 0.000032514 -0.000106435 0.000172234 7 6 0.000206889 -0.000066945 -0.000106054 8 8 0.000929132 -0.000061046 0.000692605 9 14 0.001358292 -0.000378970 0.000551753 10 1 0.000052981 -0.000022835 0.000013636 11 6 -0.001544506 0.000108413 -0.000702450 12 6 -0.000529521 0.000029121 0.000095996 13 6 0.000255711 -0.000068744 0.000053314 14 6 0.000164107 -0.000038556 -0.000042843 15 6 0.000170123 -0.000030588 0.000052130 16 6 -0.000013393 0.000036566 -0.000117160 17 6 -0.000013531 0.000044177 -0.000026174 18 6 -0.000101700 0.000075641 -0.000114951 19 1 0.000008704 -0.000003384 -0.000002010 20 1 0.000010737 -0.000002736 0.000004847 21 1 -0.000003816 0.000002664 -0.000006544 22 1 -0.000002726 0.000003478 -0.000000471 23 1 -0.000010142 0.000006371 -0.000004652 24 1 -0.000015295 -0.000012396 -0.000014373 25 1 -0.000026658 0.000014958 -0.000004198 26 6 -0.000174683 -0.000166863 0.000461631 27 6 -0.000507541 -0.000055043 0.000788194 28 1 0.000018374 -0.000004189 -0.000002844 29 1 -0.000013669 0.000004901 -0.000028051 30 1 -0.000022230 -0.000002888 0.000015281 31 1 0.000009276 -0.000070180 0.000038175 32 1 0.000056067 0.000103428 -0.000207975 33 1 -0.000036256 -0.000063982 0.000142445 34 1 0.000091601 0.000599109 -0.000678564 35 1 0.000544409 -0.000017684 0.000345046 36 1 0.000008508 0.000000504 -0.000026375 37 1 0.000003787 -0.000007247 0.000015049 38 1 0.000102820 -0.000014669 -0.000001873 39 8 0.000985479 -0.000393043 0.000158627 40 1 0.000024083 0.000001753 0.000002482 41 8 0.001074120 -0.000538986 0.000136993 42 1 0.000038071 -0.000014836 0.000001539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034401 RMS 0.000385976 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Feb 28 21:42:44 2018, MaxMem= 3087007744 cpu: 0.2 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 300 Point Number: 49 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.921898 -0.332377 -1.086959 2 6 1.822950 -0.445296 0.712642 3 6 2.997818 -0.536915 1.463575 4 6 0.587338 -0.468382 1.359034 5 6 2.933925 -0.633337 2.845349 6 6 0.535307 -0.552560 2.742512 7 6 1.702880 -0.631821 3.486871 8 8 -0.604699 -0.493528 -1.317826 9 14 -1.903594 0.387813 -1.414449 10 1 1.233233 0.757168 -1.593079 11 6 1.731169 -1.919305 -1.956166 12 6 3.674452 -0.087255 -1.569507 13 6 -2.556348 0.961335 0.260707 14 6 -3.501620 0.223327 0.978882 15 6 -2.025890 2.098859 0.877468 16 6 -3.895689 0.597500 2.258277 17 6 -2.411787 2.481938 2.155888 18 6 -3.348286 1.728004 2.851145 19 1 -3.941105 -0.656319 0.521542 20 1 -1.295099 2.697512 0.342804 21 1 -4.633076 0.010572 2.792908 22 1 -1.984722 3.368206 2.609950 23 1 -3.654437 2.023626 3.847235 24 1 3.645370 0.551598 -2.456038 25 1 4.276354 0.428054 -0.824899 26 6 3.031752 -2.137405 -2.739151 27 6 4.173515 -1.483487 -1.956050 28 1 1.656583 -0.696505 4.566591 29 1 3.968820 -0.538058 0.987566 30 1 -0.312310 -0.432197 0.761714 31 1 3.208555 -3.199203 -2.906043 32 1 2.948118 -1.660790 -3.717915 33 1 4.387871 -2.068790 -1.057570 34 1 1.583928 -2.669409 -1.174886 35 1 0.820660 -1.878299 -2.547373 36 1 3.848982 -0.704463 3.418645 37 1 -0.429618 -0.554280 3.233154 38 1 5.091432 -1.429629 -2.540413 39 8 -1.604799 1.774372 -2.287798 40 1 -2.381102 2.302575 -2.487257 41 8 -3.220428 -0.366435 -2.093794 42 1 -2.994475 -1.131655 -2.626856 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11019 NET REACTION COORDINATE UP TO THIS POINT = 5.45702 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. Point Number 50 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Feb 28 21:42:44 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.918004 -0.330523 -1.088421 2 6 0 1.820478 -0.444983 0.711593 3 6 0 2.996201 -0.536466 1.461348 4 6 0 0.585846 -0.468639 1.359831 5 6 0 2.934026 -0.633226 2.843217 6 6 0 0.535424 -0.553066 2.743346 7 6 0 1.703839 -0.632131 3.486354 8 8 0 -0.601157 -0.493813 -1.315118 9 14 0 -1.900582 0.386918 -1.413264 10 1 0 1.234459 0.762259 -1.594040 11 6 0 1.727376 -1.916490 -1.960154 12 6 0 3.671850 -0.087192 -1.568846 13 6 0 -2.555019 0.960947 0.260969 14 6 0 -3.500797 0.223116 0.978665 15 6 0 -2.025040 2.098700 0.877710 16 6 0 -3.895740 0.597675 2.257686 17 6 0 -2.411842 2.482156 2.155737 18 6 0 -3.348763 1.728368 2.850578 19 1 0 -3.939986 -0.656663 0.521301 20 1 0 -1.293916 2.697218 0.343357 21 1 0 -4.633385 0.010845 2.792068 22 1 0 -1.985059 3.368530 2.609847 23 1 0 -3.655432 2.024167 3.846457 24 1 0 3.644089 0.549804 -2.456840 25 1 0 4.273188 0.429587 -0.824794 26 6 0 3.030791 -2.137538 -2.738186 27 6 0 4.171157 -1.484081 -1.952254 28 1 0 1.658776 -0.696961 4.566123 29 1 0 3.966788 -0.537456 0.984549 30 1 0 -0.314507 -0.432611 0.763800 31 1 0 3.206773 -3.199943 -2.902893 32 1 0 2.952124 -1.661731 -3.718505 33 1 0 4.383027 -2.068736 -1.052780 34 1 0 1.578465 -2.665131 -1.180527 35 1 0 0.819728 -1.875502 -2.552686 36 1 0 3.849785 -0.704308 3.415422 37 1 0 -0.429023 -0.555037 3.234938 38 1 0 5.090475 -1.431662 -2.534658 39 8 0 -1.601088 1.772877 -2.287198 40 1 0 -2.377106 2.301478 -2.486858 41 8 0 -3.216314 -0.368474 -2.093212 42 1 0 -2.990340 -1.133139 -2.626978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806284 0.000000 3 C 2.776012 1.397436 0.000000 4 C 2.790637 1.394664 2.413445 0.000000 5 C 4.072064 2.412312 1.386647 2.782350 0.000000 6 C 4.079644 2.406464 2.774747 1.387006 2.402019 7 C 4.589706 2.783510 2.404164 2.408057 1.388160 8 O 2.534606 3.158205 4.544400 2.926596 5.459735 9 Si 3.898954 4.365015 5.752784 3.821565 6.521638 10 H 1.384578 2.667732 3.758433 3.265144 4.952288 11 C 1.819766 3.051595 3.901418 3.797587 5.116165 12 C 1.834665 2.959053 3.136945 4.271542 4.506533 13 C 4.847338 4.617865 5.873603 3.621636 6.272082 14 C 5.826042 5.369697 6.559035 4.162267 6.754023 15 C 5.031341 4.613667 5.700666 3.693291 5.993244 16 C 6.771824 6.012710 7.029885 4.693376 6.964457 17 C 6.097810 5.344738 6.232270 4.280980 6.225475 18 C 6.891559 6.001647 6.878809 4.746611 6.711976 19 H 6.083881 5.767492 7.000631 4.606695 7.255610 20 H 4.640435 4.439423 5.487415 3.819604 5.934362 21 H 7.622036 6.796213 7.764082 5.433377 7.594943 22 H 6.526414 5.712124 6.432807 4.784972 6.345543 23 H 7.807738 6.775667 7.515970 5.512334 7.175596 24 H 2.372112 3.788683 4.117272 4.995703 5.476710 25 H 2.488807 3.023433 2.791128 4.379028 4.046879 26 C 2.687996 4.028719 4.494521 5.055366 5.781382 27 C 2.674622 3.701553 3.732448 4.985527 5.025036 28 H 5.672331 3.866141 3.384390 3.388749 2.144465 29 H 2.921908 2.165573 1.081377 3.402403 2.128478 30 H 2.902627 2.135658 3.384988 1.080364 3.862277 31 H 3.631364 4.751434 5.117133 5.700886 6.299223 32 H 3.123917 4.731476 5.300852 5.728196 6.641863 33 H 3.016453 3.509450 3.254531 4.774891 4.397622 34 H 2.360967 2.927071 3.677050 3.501898 4.707090 35 H 2.395254 3.701810 4.758416 4.164343 5.926995 36 H 4.914885 3.390579 2.138967 3.864491 1.082167 37 H 4.924467 3.382253 3.857218 2.133881 3.386688 38 H 3.656321 4.712172 4.599503 6.032093 5.848873 39 O 4.271459 5.061497 6.365511 4.807067 7.257944 40 H 5.227908 5.949188 7.246702 5.590138 8.076528 41 O 5.231851 5.765592 7.159501 5.137116 7.890824 42 H 5.206072 5.896065 7.273865 5.396787 8.079051 6 7 8 9 10 6 C 0.000000 7 C 1.386905 0.000000 8 O 4.215028 5.327877 0.000000 9 Si 4.908676 6.167379 1.572839 0.000000 10 H 4.586028 5.289144 2.241652 3.162601 0.000000 11 C 5.040098 5.595943 2.803952 4.332073 2.748218 12 C 5.352496 5.452071 4.299803 5.594728 2.581293 13 C 4.243262 5.574844 2.901371 1.887022 4.223823 14 C 4.472990 5.840222 3.766078 2.882507 5.415916 15 C 4.131396 5.307259 3.681992 2.862561 4.303482 16 C 4.603833 5.863218 4.981019 4.183414 6.417307 17 C 4.271327 5.329930 4.917500 4.170034 5.505851 18 C 4.505923 5.612927 5.462641 4.698624 6.457084 19 H 4.997750 6.375335 3.814017 2.998461 5.767399 20 H 4.435175 5.472616 3.662394 2.965004 3.726963 21 H 5.199707 6.407485 5.777761 5.029361 7.364385 22 H 4.663644 5.511944 5.677872 5.008251 5.901747 23 H 5.042048 5.992276 6.504666 5.781414 7.423103 24 H 6.158089 6.362632 4.518272 5.644374 2.568244 25 H 5.260049 5.129795 4.985211 6.201900 3.152188 26 C 6.227729 6.540027 4.232966 5.696204 3.597875 27 C 6.011157 6.032573 4.915441 6.376297 3.714641 28 H 2.145959 1.082651 6.303773 7.042506 6.344839 29 H 3.855889 3.374749 5.114343 6.405467 3.975425 30 H 2.157660 3.394971 2.099479 2.815470 3.063727 31 H 6.783958 7.048046 4.934015 6.416357 4.615427 32 H 6.987496 7.384327 4.445909 5.749770 3.652321 33 H 5.613544 5.463114 5.233669 6.756029 4.268603 34 H 4.576629 5.092012 3.079528 4.633890 3.469342 35 H 5.466043 6.228774 2.336569 3.717110 2.837038 36 H 3.385196 2.148331 6.498707 7.587733 5.838275 37 H 1.082508 2.149012 4.553722 4.965737 5.274606 38 H 7.026931 6.954218 5.895890 7.310242 4.535076 39 O 5.939787 7.073931 2.661331 1.665635 3.089036 40 H 6.632216 7.806371 3.512922 2.246157 4.026130 41 O 6.123880 7.443720 2.731334 1.662557 4.619211 42 H 6.450417 7.723934 2.799626 2.229629 4.744304 11 12 13 14 15 11 C 0.000000 12 C 2.698228 0.000000 13 C 5.617111 6.574247 0.000000 14 C 6.367760 7.617938 1.397848 0.000000 15 C 6.185132 6.574064 1.398475 2.388696 0.000000 16 C 7.465295 8.507632 2.432360 1.390025 2.767116 17 C 7.309020 7.581911 2.434076 2.770304 1.389247 18 C 7.886401 8.492148 2.815145 2.406856 2.404496 19 H 6.313776 7.914105 2.145359 1.084472 3.374326 20 H 5.976677 6.005688 2.147512 3.375666 1.085495 21 H 8.170528 9.381051 3.410097 2.148545 3.850633 22 H 7.911923 7.836078 3.411531 3.853810 2.148107 23 H 8.844214 9.352668 3.898342 3.389974 3.387801 24 H 3.162766 1.093191 6.781185 7.934659 6.757020 25 H 3.643388 1.087328 6.934381 7.983104 6.734400 26 C 1.533978 2.445861 7.056686 7.877139 7.522091 27 C 2.481755 1.532191 7.491193 8.388307 7.696614 28 H 6.639597 6.485532 6.248126 6.351188 5.915286 29 H 3.948162 2.609512 6.730732 7.506220 6.546964 30 H 3.713638 4.631586 2.686027 3.260152 3.057194 31 H 2.173620 3.418362 7.779543 8.472032 8.351075 32 H 2.157940 2.760111 7.283082 8.200991 7.748432 33 H 2.810514 2.167629 7.683840 8.457779 7.884011 34 H 1.091080 3.343475 5.684369 6.229204 6.317886 35 H 1.084712 3.507221 5.229819 5.961675 5.971148 36 H 5.905152 5.025477 7.331109 7.799292 6.986444 37 H 5.787278 6.333433 3.957595 3.889998 3.891801 38 H 3.446091 2.180113 8.484910 9.428239 8.645130 39 O 4.979664 5.637354 2.839431 4.083689 3.209757 40 H 5.908929 6.567979 3.062553 4.194297 3.389010 41 O 5.182097 6.913818 2.783314 3.141232 4.041344 42 H 4.828575 6.826304 3.593735 3.885956 4.864096 16 17 18 19 20 16 C 0.000000 17 C 2.400753 0.000000 18 C 1.388946 1.388821 0.000000 19 H 2.142512 3.854710 3.385772 0.000000 20 H 3.852560 2.140264 3.383375 4.275730 0.000000 21 H 1.083538 3.383423 2.145591 2.466324 4.936076 22 H 3.384133 1.083521 2.146573 4.938213 2.462787 23 H 2.148679 2.148210 1.083198 4.280711 4.278021 24 H 8.892585 7.853926 8.857634 8.236691 6.069298 25 H 8.732773 7.601726 8.560919 8.393339 6.123674 26 C 8.967551 8.655306 9.320849 7.836388 7.181495 27 C 9.334459 8.714500 9.483471 8.520196 7.253972 28 H 6.152853 5.699709 5.822436 6.907122 6.170137 29 H 8.045418 7.153787 7.882469 7.921230 6.208804 30 H 4.014775 3.851256 4.269799 3.640481 3.306334 31 H 9.565520 9.457528 10.018270 8.322833 8.097583 32 H 9.365522 8.969429 9.713228 8.153974 7.316284 33 H 9.306283 8.784955 9.456996 8.587445 7.542625 34 H 7.241141 7.317635 7.735000 6.114202 6.271171 35 H 7.175787 7.183417 7.717477 5.795674 5.810707 36 H 7.939059 7.137810 7.619452 8.310158 6.889530 37 H 3.781784 3.784282 3.726466 4.438583 4.436940 38 H 10.384451 9.674841 10.497967 9.564974 8.129642 39 O 5.225179 4.571659 5.427070 4.388710 2.805099 40 H 5.264969 4.646240 5.455346 4.499135 3.056146 41 O 4.508368 5.179463 5.371718 2.728082 4.362447 42 H 5.260742 6.023237 6.190340 3.322727 5.135404 21 22 23 24 25 21 H 0.000000 22 H 4.280290 0.000000 23 H 2.474185 2.475210 0.000000 24 H 9.816216 8.081079 9.756449 0.000000 25 H 9.622063 7.720091 9.339502 1.753223 0.000000 26 C 9.692207 9.169352 10.265617 2.770758 3.434349 27 C 10.112535 9.069708 10.353180 2.160809 2.223443 28 H 6.575679 5.799376 6.013589 7.403911 6.096412 29 H 8.805155 7.302247 8.535260 3.623455 2.074313 30 H 4.791998 4.543932 5.167235 5.196935 4.930919 31 H 10.208322 10.024484 10.951480 3.801422 4.316159 32 H 10.135336 9.472452 10.699266 2.638466 3.806886 33 H 10.020140 9.139541 10.265047 3.061726 2.511107 34 H 7.844071 7.966851 8.640241 4.028844 4.118903 35 H 7.865186 7.875180 8.728316 3.724018 4.497270 36 H 8.536052 7.161171 7.997415 6.008208 4.409582 37 H 4.265328 4.266892 4.175639 7.085707 6.289809 38 H 11.180711 9.978525 11.364518 2.454444 2.656284 39 O 6.172401 5.164745 6.473422 5.388559 6.200821 40 H 6.181008 5.221945 6.466986 6.270889 7.105832 41 O 5.100778 6.131880 6.418506 6.931132 7.637960 42 H 5.777055 6.978535 7.233000 6.846670 7.645183 26 27 28 29 30 26 C 0.000000 27 C 1.531382 0.000000 28 H 7.570378 7.029996 0.000000 29 H 4.158740 3.092358 4.263805 0.000000 30 H 5.134365 5.348244 4.292014 4.288264 0.000000 31 H 1.089405 2.185849 8.027915 4.772701 5.788106 32 H 1.092522 2.153426 8.440295 4.940876 5.680904 33 H 2.161914 1.093510 6.393385 2.582398 5.295629 34 H 2.194062 2.951694 6.074876 3.862466 3.513957 35 H 2.234250 3.427216 7.264323 4.919999 3.790448 36 H 6.371169 5.433531 2.474811 2.439400 4.944314 37 H 7.081867 6.995122 2.480141 4.938392 2.476818 38 H 2.186774 1.089536 7.920697 3.800934 6.410285 39 O 6.078572 6.636172 7.980903 6.858805 3.978449 40 H 7.000955 7.582612 8.661612 7.768861 4.721900 41 O 6.524715 7.472561 8.259609 7.816529 4.072728 42 H 6.105343 7.201768 8.575851 7.861272 4.375865 31 32 33 34 35 31 H 0.000000 32 H 1.759592 0.000000 33 H 2.467007 3.052741 0.000000 34 H 2.429806 3.055337 2.870117 0.000000 35 H 2.752231 2.439661 3.870938 1.755567 0.000000 36 H 6.823691 7.253644 4.702216 5.488757 6.794943 37 H 7.608385 7.810716 6.620546 5.289502 6.066267 38 H 2.609740 2.454988 1.761338 3.960976 4.293786 39 O 6.944318 5.880214 7.217437 5.570475 4.386514 40 H 7.849740 6.754603 8.176475 6.482303 5.260346 41 O 7.066035 6.508741 7.856422 5.394213 4.332653 42 H 6.538503 6.064958 7.597367 5.031223 3.882427 36 37 38 39 40 36 H 0.000000 37 H 4.285213 0.000000 38 H 6.121422 8.032532 0.000000 39 O 8.268514 6.106300 7.423430 0.000000 40 H 9.090975 6.685331 8.348855 0.959941 0.000000 41 O 8.965912 6.016060 8.386178 2.689232 2.826282 42 H 9.136837 6.423131 8.086854 3.238889 3.491745 41 42 41 O 0.000000 42 H 0.959522 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3636411 0.1923515 0.1409943 Leave Link 202 at Wed Feb 28 21:42:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1990.3846644797 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030642479 Hartrees. Nuclear repulsion after empirical dispersion term = 1990.3816002319 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3615 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 248 GePol: Fraction of low-weight points (<1% of avg) = 6.86% GePol: Cavity surface area = 400.238 Ang**2 GePol: Cavity volume = 503.897 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153650329 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1990.3662351989 Hartrees. Leave Link 301 at Wed Feb 28 21:42:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43938 LenP2D= 94604. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Feb 28 21:42:48 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Feb 28 21:42:48 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000020 -0.000011 Rot= 1.000000 0.000003 0.000002 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46464993390 Leave Link 401 at Wed Feb 28 21:42:56 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39204675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 9.72D-15 for 2233 81. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-13 for 1400 1382. E= -1478.98563998832 DIIS: error= 1.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98563998832 IErMin= 1 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.683 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=9.69D-04 OVMax= 1.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1478.98566289912 Delta-E= -0.000022910805 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98566289912 IErMin= 2 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.105D+01 Coeff: -0.487D-01 0.105D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.87D-04 DE=-2.29D-05 OVMax= 4.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.11D+00 E= -1478.98566383502 Delta-E= -0.000000935897 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98566383502 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-01 0.502D+00 0.553D+00 Coeff: -0.542D-01 0.502D+00 0.553D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.65D-04 DE=-9.36D-07 OVMax= 2.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.13D+00 8.95D-01 E= -1478.98566432543 Delta-E= -0.000000490410 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98566432543 IErMin= 4 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 5.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.284D-01 0.206D+00 0.778D+00 Coeff: -0.125D-01 0.284D-01 0.206D+00 0.778D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=2.82D-05 DE=-4.90D-07 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.13D+00 1.01D+00 9.54D-01 E= -1478.98566437329 Delta-E= -0.000000047859 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98566437329 IErMin= 5 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.570D-01 0.151D-01 0.359D+00 0.681D+00 Coeff: 0.169D-02-0.570D-01 0.151D-01 0.359D+00 0.681D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.00D-05 DE=-4.79D-08 OVMax= 3.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.13D+00 1.05D+00 1.11D+00 9.72D-01 E= -1478.98566438272 Delta-E= -0.000000009430 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98566438272 IErMin= 6 ErrMin= 6.30D-07 ErrMax= 6.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.207D-01-0.176D-01 0.295D-01 0.208D+00 0.799D+00 Coeff: 0.179D-02-0.207D-01-0.176D-01 0.295D-01 0.208D+00 0.799D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=5.26D-06 DE=-9.43D-09 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.14D+00 1.07D+00 CP: 1.05D+00 E= -1478.98566438362 Delta-E= -0.000000000907 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98566438362 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-03-0.502D-03-0.107D-01-0.421D-01-0.823D-02 0.370D+00 Coeff-Com: 0.691D+00 Coeff: 0.567D-03-0.502D-03-0.107D-01-0.421D-01-0.823D-02 0.370D+00 Coeff: 0.691D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=4.65D-06 DE=-9.07D-10 OVMax= 6.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.13D+00 1.07D+00 1.16D+00 1.10D+00 CP: 1.21D+00 9.62D-01 E= -1478.98566438379 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98566438379 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.338D-02-0.170D-02-0.238D-01-0.382D-01 0.302D-01 Coeff-Com: 0.304D+00 0.726D+00 Coeff: -0.431D-04 0.338D-02-0.170D-02-0.238D-01-0.382D-01 0.302D-01 Coeff: 0.304D+00 0.726D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=6.22D-07 DE=-1.70D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 1.13D+00 1.07D+00 1.16D+00 1.12D+00 CP: 1.25D+00 1.07D+00 9.62D-01 E= -1478.98566438373 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98566438379 IErMin= 9 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-04 0.159D-02 0.143D-03-0.706D-02-0.164D-01-0.189D-01 Coeff-Com: 0.683D-01 0.314D+00 0.658D+00 Coeff: -0.699D-04 0.159D-02 0.143D-03-0.706D-02-0.164D-01-0.189D-01 Coeff: 0.683D-01 0.314D+00 0.658D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=3.79D-07 DE= 6.78D-11 OVMax= 4.16D-07 Error on total polarization charges = 0.00875 SCF Done: E(RM062X) = -1478.98566438 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0036 KE= 1.473685414223D+03 PE=-7.460968543622D+03 EE= 2.517931229816D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.64 (included in total energy above) Leave Link 502 at Wed Feb 28 21:59:45 2018, MaxMem= 3087007744 cpu: 12038.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Feb 28 21:59:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52750062D+02 Leave Link 801 at Wed Feb 28 21:59:45 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43938 LenP2D= 94604. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Feb 28 21:59:51 2018, MaxMem= 3087007744 cpu: 70.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Feb 28 21:59:52 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 359 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Feb 28 23:01:26 2018, MaxMem= 3087007744 cpu: 44196.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.11D-01 1.34D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.48D-02 3.98D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 2.81D-04 3.20D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 2.58D-06 1.87D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 2.17D-08 1.41D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.51D-10 1.10D-06. 109 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.23D-13 7.37D-08. 28 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.67D-15 4.32D-09. 23 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 1.67D-15 3.56D-09. 19 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 5.06D-15 5.76D-09. 17 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 7.04D-15 5.14D-09. 13 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 4.97D-15 5.03D-09. 10 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 3.88D-15 4.39D-09. 9 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 3.88D-15 4.36D-09. 7 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 3.11D-15 4.25D-09. 6 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 3.25D-15 2.84D-09. 5 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 1.68D-15 2.77D-09. 5 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 3.42D-15 4.81D-09. 5 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 3.15D-15 4.02D-09. 5 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 4.31D-15 4.17D-09. 5 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 2.08D-15 2.34D-09. 5 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 2.49D-15 2.83D-09. 5 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 4.32D-15 4.37D-09. 3 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 1.12D-15 2.26D-09. 3 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 1.57D-15 2.14D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 2.58D-15 3.29D-09. 3 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 1.73D-15 3.06D-09. 2 vectors produced by pass 27 Test12= 5.98D-14 1.00D-09 XBig12= 9.50D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1028 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Mar 1 04:11:10 2018, MaxMem= 3087007744 cpu: 222756.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43938 LenP2D= 94604. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 359 Leave Link 701 at Thu Mar 1 04:13:34 2018, MaxMem= 3087007744 cpu: 1712.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 04:13:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:06:47 2018, MaxMem= 3087007744 cpu: 38282.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.81651715D+00-9.39773004D-01 2.26969982D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002143013 0.000906071 -0.000800986 2 6 -0.000490191 0.000066034 -0.000205138 3 6 -0.000329435 0.000079451 -0.000434911 4 6 -0.000282887 -0.000053141 0.000155373 5 6 0.000013248 0.000017161 -0.000433702 6 6 0.000027220 -0.000100240 0.000156333 7 6 0.000193468 -0.000062180 -0.000114808 8 8 0.000962068 -0.000040410 0.000704671 9 14 0.001356791 -0.000374383 0.000542987 10 1 0.000046933 0.000058954 0.000001133 11 6 -0.000090351 0.000757355 -0.000818783 12 6 -0.000546428 0.000032974 0.000098460 13 6 0.000259411 -0.000073566 0.000047636 14 6 0.000158876 -0.000035187 -0.000041701 15 6 0.000162983 -0.000026494 0.000050422 16 6 -0.000009530 0.000036114 -0.000118386 17 6 -0.000009964 0.000042719 -0.000029456 18 6 -0.000090374 0.000069666 -0.000109982 19 1 0.000016207 -0.000005741 -0.000004044 20 1 0.000018431 -0.000003965 0.000008793 21 1 -0.000005203 0.000003730 -0.000012756 22 1 -0.000004848 0.000004639 -0.000001505 23 1 -0.000015550 0.000008524 -0.000009385 24 1 -0.000019736 -0.000034270 0.000001668 25 1 -0.000049270 0.000024492 -0.000002081 26 6 -0.000208128 0.000063829 0.000057430 27 6 -0.000609908 -0.000060900 0.000682830 28 1 0.000031804 -0.000006544 -0.000005859 29 1 -0.000030020 0.000007189 -0.000041124 30 1 -0.000026163 -0.000006867 0.000037051 31 1 -0.000030749 0.000008584 0.000033586 32 1 0.000020659 -0.000109519 0.000170236 33 1 -0.000068722 -0.000062676 0.000157673 34 1 -0.000200697 -0.000265962 0.000258902 35 1 -0.000263570 0.000101080 -0.000317860 36 1 0.000012158 0.000002447 -0.000044554 37 1 0.000009552 -0.000011307 0.000026547 38 1 0.000081880 -0.000016190 0.000031336 39 8 0.000963830 -0.000392178 0.000162316 40 1 0.000049428 -0.000008551 0.000005189 41 8 0.001073228 -0.000503733 0.000170248 42 1 0.000066560 -0.000037008 -0.000013796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143013 RMS 0.000360530 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:06:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 300 Point Number: 50 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.918004 -0.330523 -1.088421 2 6 1.820478 -0.444983 0.711593 3 6 2.996201 -0.536466 1.461348 4 6 0.585846 -0.468639 1.359831 5 6 2.934026 -0.633226 2.843217 6 6 0.535424 -0.553066 2.743346 7 6 1.703839 -0.632131 3.486354 8 8 -0.601157 -0.493813 -1.315118 9 14 -1.900582 0.386918 -1.413264 10 1 1.234459 0.762259 -1.594040 11 6 1.727376 -1.916490 -1.960154 12 6 3.671850 -0.087192 -1.568846 13 6 -2.555019 0.960947 0.260969 14 6 -3.500797 0.223116 0.978665 15 6 -2.025040 2.098700 0.877710 16 6 -3.895740 0.597675 2.257686 17 6 -2.411842 2.482156 2.155737 18 6 -3.348763 1.728368 2.850578 19 1 -3.939986 -0.656663 0.521301 20 1 -1.293916 2.697218 0.343357 21 1 -4.633385 0.010845 2.792068 22 1 -1.985059 3.368530 2.609847 23 1 -3.655432 2.024167 3.846457 24 1 3.644089 0.549804 -2.456840 25 1 4.273188 0.429587 -0.824794 26 6 3.030791 -2.137538 -2.738186 27 6 4.171157 -1.484081 -1.952254 28 1 1.658776 -0.696961 4.566123 29 1 3.966788 -0.537456 0.984549 30 1 -0.314507 -0.432611 0.763800 31 1 3.206773 -3.199943 -2.902893 32 1 2.952124 -1.661731 -3.718505 33 1 4.383027 -2.068736 -1.052780 34 1 1.578465 -2.665131 -1.180527 35 1 0.819728 -1.875502 -2.552686 36 1 3.849785 -0.704308 3.415422 37 1 -0.429023 -0.555037 3.234938 38 1 5.090475 -1.431662 -2.534658 39 8 -1.601088 1.772877 -2.287198 40 1 -2.377106 2.301478 -2.486858 41 8 -3.216314 -0.368474 -2.093212 42 1 -2.990340 -1.133139 -2.626978 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11043 NET REACTION COORDINATE UP TO THIS POINT = 5.56745 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. Point Number 51 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:06:47 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.913765 -0.328779 -1.089957 2 6 0 1.817937 -0.444636 0.710508 3 6 0 2.994521 -0.536066 1.459071 4 6 0 0.584364 -0.468903 1.360648 5 6 0 2.934099 -0.633149 2.841015 6 6 0 0.535549 -0.553580 2.744182 7 6 0 1.704802 -0.632443 3.485803 8 8 0 -0.597377 -0.493912 -1.312383 9 14 0 -1.897515 0.386073 -1.412053 10 1 0 1.235991 0.767671 -1.595138 11 6 0 1.724633 -1.914034 -1.963684 12 6 0 3.668986 -0.087067 -1.568246 13 6 0 -2.553671 0.960567 0.261227 14 6 0 -3.499975 0.222928 0.978432 15 6 0 -2.024192 2.098561 0.877954 16 6 0 -3.895787 0.597859 2.257077 17 6 0 -2.411892 2.482376 2.155588 18 6 0 -3.349220 1.728718 2.850018 19 1 0 -3.938817 -0.657009 0.521039 20 1 0 -1.292664 2.696915 0.343971 21 1 0 -4.633724 0.011130 2.791164 22 1 0 -1.985404 3.368862 2.609742 23 1 0 -3.656460 2.024713 3.845664 24 1 0 3.642582 0.548104 -2.457601 25 1 0 4.269670 0.431199 -0.824701 26 6 0 3.029965 -2.137643 -2.737184 27 6 0 4.168663 -1.484523 -1.948696 28 1 0 1.661066 -0.697420 4.565623 29 1 0 3.964647 -0.536922 0.981417 30 1 0 -0.316773 -0.433047 0.766086 31 1 0 3.205146 -3.200425 -2.900241 32 1 0 2.954535 -1.663041 -3.718027 33 1 0 4.377624 -2.068726 -1.048035 34 1 0 1.570239 -2.662969 -1.184421 35 1 0 0.819202 -1.871178 -2.560258 36 1 0 3.850603 -0.704169 3.412053 37 1 0 -0.428381 -0.555836 3.236792 38 1 0 5.089769 -1.433394 -2.528750 39 8 0 -1.597393 1.771396 -2.286584 40 1 0 -2.373083 2.300460 -2.486393 41 8 0 -3.212114 -0.370495 -2.092568 42 1 0 -2.985961 -1.134508 -2.627203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.806732 0.000000 3 C 2.776427 1.397518 0.000000 4 C 2.791489 1.394623 2.413101 0.000000 5 C 4.072624 2.412554 1.386668 2.782035 0.000000 6 C 4.080520 2.406703 2.774592 1.386982 2.401822 7 C 4.590583 2.783942 2.404227 2.407989 1.388135 8 O 2.526377 3.150914 4.537011 2.922710 5.453570 9 Si 3.891094 4.358890 5.746800 3.818191 6.517046 10 H 1.384481 2.669147 3.757705 3.269618 4.952304 11 C 1.819945 3.052726 3.902135 3.799973 5.117480 12 C 1.835207 2.957526 3.133872 4.270728 4.503316 13 C 4.842117 4.613827 5.870023 3.619305 6.269837 14 C 5.821615 5.366341 6.556338 4.160114 6.752732 15 C 5.027143 4.610623 5.697933 3.691806 5.991702 16 C 6.768471 6.010434 7.028438 4.691835 6.964460 17 C 6.094872 5.342950 6.231006 4.280132 6.225426 18 C 6.888810 6.000040 6.878010 4.745613 6.712569 19 H 6.079125 5.763785 6.997550 4.604290 7.253952 20 H 4.635964 4.436162 5.484120 3.818281 5.932123 21 H 7.618941 6.794173 7.762990 5.431873 7.595361 22 H 6.524098 5.710978 6.432120 4.784599 6.345950 23 H 7.805555 6.774652 7.515914 5.511625 7.176978 24 H 2.372378 3.788373 4.115303 4.996601 5.474727 25 H 2.489622 3.022407 2.788766 4.378061 4.044016 26 C 2.689097 4.027637 4.491643 5.055480 5.778321 27 C 2.675395 3.698464 3.727070 4.983015 5.018996 28 H 5.673212 3.866577 3.384495 3.388712 2.144531 29 H 2.922333 2.165704 1.081341 3.402170 2.128238 30 H 2.903630 2.135464 3.384598 1.080202 3.861805 31 H 3.631961 4.749339 5.113391 5.699551 6.294950 32 H 3.125733 4.731626 5.298492 5.730324 6.639438 33 H 3.016583 3.504588 3.247707 4.769697 4.389688 34 H 2.361224 2.927987 3.679721 3.501893 4.710034 35 H 2.395589 3.705455 4.761254 4.170735 5.931210 36 H 4.915318 3.390787 2.138989 3.864186 1.082178 37 H 4.925237 3.382370 3.857064 2.133805 3.386575 38 H 3.657499 4.709068 4.593254 6.029622 5.841377 39 O 4.262732 5.055476 6.359244 4.804301 7.253174 40 H 5.219195 5.943094 7.240424 5.587091 8.071773 41 O 5.223180 5.758832 7.152893 5.132995 7.885757 42 H 5.198042 5.890133 7.267870 5.393812 8.074644 6 7 8 9 10 6 C 0.000000 7 C 1.386858 0.000000 8 O 4.212221 5.323703 0.000000 9 Si 4.906836 6.164662 1.573107 0.000000 10 H 4.589773 5.291130 2.243386 3.161961 0.000000 11 C 5.042693 5.598193 2.798690 4.326053 2.750661 12 C 5.350991 5.449666 4.293349 5.588756 2.578907 13 C 4.242757 5.574062 2.901524 1.886916 4.224315 14 C 4.472840 5.840230 3.766533 2.882519 5.417507 15 C 4.131457 5.307039 3.681616 2.862307 4.303051 16 C 4.604326 5.864300 4.981217 4.183356 6.418999 17 C 4.272106 5.330924 4.917070 4.169788 5.505925 18 C 4.506830 5.614485 5.462445 4.698446 6.458110 19 H 4.997301 6.375019 3.814873 2.998630 5.769450 20 H 4.434986 5.471795 3.661736 2.964702 3.725081 21 H 5.200239 6.408871 5.778085 5.029360 7.366516 22 H 4.664637 5.513216 5.677210 5.007954 5.901237 23 H 5.043193 5.994423 6.504377 5.781231 7.424187 24 H 6.158401 6.361818 4.513820 5.640221 2.565878 25 H 5.258362 5.127409 4.978134 6.195255 3.148014 26 C 6.227097 6.538137 4.229600 5.692553 3.600480 27 C 6.007435 6.027472 4.909312 6.370685 3.714558 28 H 2.145955 1.082657 6.300233 7.040601 6.346822 29 H 3.855689 3.374607 5.106411 6.398872 3.973180 30 H 2.157277 3.394611 2.098208 2.813182 3.070533 31 H 6.781743 7.044651 4.930079 6.412083 4.618078 32 H 6.988744 7.383707 4.446354 5.749675 3.656284 33 H 5.606970 5.455508 5.224994 6.748030 4.267824 34 H 4.577557 5.094323 3.069160 4.623180 3.471268 35 H 5.472989 6.234870 2.336824 3.714041 2.840544 36 H 3.385013 2.148266 6.492229 7.582974 5.837334 37 H 1.082511 2.149034 4.552734 4.965613 5.279143 38 H 7.022735 6.947976 5.891163 7.306135 4.535187 39 O 5.938314 7.071307 2.660962 1.665532 3.084417 40 H 6.630581 7.803729 3.512826 2.246163 4.021094 41 O 6.121491 7.440626 2.731441 1.662428 4.618279 42 H 6.449053 7.721669 2.800794 2.230128 4.744294 11 12 13 14 15 11 C 0.000000 12 C 2.697163 0.000000 13 C 5.614039 6.570081 0.000000 14 C 6.365468 7.614176 1.397851 0.000000 15 C 6.183002 6.570628 1.398475 2.388730 0.000000 16 C 7.464151 8.504588 2.432335 1.390027 2.767120 17 C 7.308054 7.579318 2.434051 2.770330 1.389234 18 C 7.885768 8.489602 2.815101 2.406858 2.404478 19 H 6.310992 7.910032 2.145387 1.084471 3.374366 20 H 5.974128 6.002092 2.147531 3.375704 1.085495 21 H 8.169671 9.378118 3.410078 2.148544 3.850636 22 H 7.911358 7.833975 3.411501 3.853830 2.148083 23 H 8.844117 9.350519 3.898300 3.389977 3.387780 24 H 3.159842 1.093202 6.779063 7.932729 6.755899 25 H 3.643435 1.087328 6.929462 7.978850 6.729921 26 C 1.533687 2.445327 7.054527 7.875164 7.520582 27 C 2.481530 1.532090 7.486788 8.384001 7.692847 28 H 6.641990 6.482949 6.248259 6.352269 5.915871 29 H 3.948128 2.605872 6.726784 7.503198 6.543904 30 H 3.716490 4.631963 2.683422 3.257019 3.055624 31 H 2.173444 3.417946 7.776419 8.468890 8.348652 32 H 2.157169 2.759655 7.284100 8.202092 7.749866 33 H 2.810820 2.167893 7.676824 8.450729 7.877752 34 H 1.091784 3.344747 5.676843 6.222010 6.312329 35 H 1.085146 3.505483 5.230280 5.963464 5.972020 36 H 5.906104 5.021671 7.328968 7.798271 6.984997 37 H 5.790088 6.332184 3.958575 3.891189 3.893141 38 H 3.445933 2.180319 8.481580 9.424831 8.642268 39 O 4.972174 5.630688 2.839587 4.083859 3.209907 40 H 5.901394 6.561240 3.062245 4.194167 3.388410 41 O 5.174031 6.906865 2.783096 3.141028 4.041213 42 H 4.820540 6.819592 3.594335 3.886830 4.864552 16 17 18 19 20 16 C 0.000000 17 C 2.400760 0.000000 18 C 1.388940 1.388818 0.000000 19 H 2.142516 3.854736 3.385773 0.000000 20 H 3.852565 2.140246 3.383356 4.275778 0.000000 21 H 1.083536 3.383423 2.145582 2.466328 4.936079 22 H 3.384139 1.083516 2.146579 4.938233 2.462747 23 H 2.148674 2.148200 1.083200 4.280712 4.277995 24 H 8.891438 7.853634 8.857198 8.234209 6.068183 25 H 8.729251 7.598205 8.557721 8.388949 6.118727 26 C 8.966139 8.654340 9.319848 7.834041 7.179943 27 C 9.330605 8.711208 9.480038 8.515609 7.250299 28 H 6.155139 5.701610 5.825153 6.907892 6.169957 29 H 8.043722 7.152279 7.881462 7.917772 6.205108 30 H 4.011878 3.849666 4.267521 3.637226 3.305632 31 H 9.562852 9.455514 10.016068 8.319274 8.095296 32 H 9.366987 8.971197 9.714966 8.154758 7.317633 33 H 9.299665 8.779138 9.450900 8.580101 7.536656 34 H 7.235631 7.313522 7.730762 6.105912 6.265824 35 H 7.178718 7.185583 7.720497 5.797184 5.810507 36 H 7.939509 7.138041 7.620517 8.308746 6.887213 37 H 3.783352 3.786033 3.728281 4.439449 4.437993 38 H 10.381250 9.672187 10.495076 9.561347 8.126957 39 O 5.225387 4.571848 5.427283 4.388868 2.805221 40 H 5.264788 4.645706 5.454999 4.499199 3.055396 41 O 4.508274 5.179387 5.371652 2.727843 4.362340 42 H 5.261661 6.023827 6.191120 3.323758 5.135653 21 22 23 24 25 21 H 0.000000 22 H 4.280290 0.000000 23 H 2.474174 2.475211 0.000000 24 H 9.815045 8.081390 9.756410 0.000000 25 H 9.618802 7.716943 9.336762 1.753074 0.000000 26 C 9.690819 9.168704 10.264861 2.768881 3.434154 27 C 10.108673 9.066821 10.349971 2.160397 2.223411 28 H 6.578383 5.801453 6.017011 7.402932 6.093782 29 H 8.803836 7.301350 8.535055 3.620476 2.071801 30 H 4.788977 4.542897 5.165065 5.199163 4.930819 31 H 10.205589 10.022837 10.949472 3.799835 4.316222 32 H 10.136769 9.474372 10.701131 2.636522 3.806148 33 H 10.013473 9.134267 10.259193 3.061856 2.512202 34 H 7.838701 7.963747 8.636811 4.028223 4.121918 35 H 7.868621 7.877356 8.731859 3.719534 4.496535 36 H 8.537035 7.161862 7.999426 6.005356 4.406218 37 H 4.266725 4.268579 4.177373 7.086433 6.288215 38 H 11.177408 9.976164 11.361698 2.454740 2.655759 39 O 6.172631 5.164927 6.473670 5.383588 6.193195 40 H 6.180950 5.221339 6.466688 6.265764 7.097994 41 O 5.100731 6.131830 6.418494 6.925600 7.630681 42 H 5.778089 6.979044 7.233828 6.840871 7.638366 26 27 28 29 30 26 C 0.000000 27 C 1.531311 0.000000 28 H 7.568296 7.024523 0.000000 29 H 4.154988 3.086281 4.263658 0.000000 30 H 5.136068 5.347408 4.291645 4.288090 0.000000 31 H 1.089395 2.185892 8.024234 4.768475 5.788285 32 H 1.092241 2.153256 8.439451 4.936926 5.685210 33 H 2.161981 1.093686 6.385399 2.575975 5.291866 34 H 2.194958 2.953754 6.077387 3.865762 3.512527 35 H 2.233781 3.426718 7.270806 4.921130 3.797792 36 H 6.367213 5.426577 2.474842 2.439051 4.943852 37 H 7.081713 6.991749 2.480247 4.938196 2.476272 38 H 2.186825 1.089731 7.913772 3.793525 6.409940 39 O 6.074213 6.630428 7.979057 6.851602 3.977229 40 H 6.996611 7.576915 8.659825 7.761653 4.720073 41 O 6.519347 7.465764 8.257498 7.809161 4.069253 42 H 6.099978 7.195243 8.574535 7.854311 4.373903 31 32 33 34 35 31 H 0.000000 32 H 1.759298 0.000000 33 H 2.467005 3.052642 0.000000 34 H 2.430189 3.055371 2.872827 0.000000 35 H 2.752311 2.437908 3.871461 1.756109 0.000000 36 H 6.818575 7.249856 4.693841 5.492224 6.798515 37 H 7.606546 7.812780 6.614096 5.289765 6.073910 38 H 2.610020 2.454861 1.761623 3.963101 4.293063 39 O 6.939737 5.879152 7.209811 5.559879 4.379860 40 H 7.845230 6.753501 8.168886 6.471518 5.253446 41 O 7.059891 6.506947 7.847240 5.380620 4.326927 42 H 6.532408 6.062898 7.588736 5.017646 3.876394 36 37 38 39 40 36 H 0.000000 37 H 4.285141 0.000000 38 H 6.112319 8.028796 0.000000 39 O 8.263386 6.106577 7.419397 0.000000 40 H 9.085908 6.685442 8.344915 0.959962 0.000000 41 O 8.960702 6.015447 8.381007 2.689361 2.827202 42 H 9.132164 6.423590 8.081858 3.238583 3.492055 41 42 41 O 0.000000 42 H 0.959529 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3638966 0.1925401 0.1411315 Leave Link 202 at Thu Mar 1 05:06:48 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1990.9816834979 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030653257 Hartrees. Nuclear repulsion after empirical dispersion term = 1990.9786181722 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3609 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 243 GePol: Fraction of low-weight points (<1% of avg) = 6.73% GePol: Cavity surface area = 400.074 Ang**2 GePol: Cavity volume = 503.736 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153623831 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1990.9632557891 Hartrees. Leave Link 301 at Thu Mar 1 05:06:48 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43946 LenP2D= 94634. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:06:51 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:06:51 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000026 0.000021 -0.000011 Rot= 1.000000 0.000002 0.000001 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46449695091 Leave Link 401 at Thu Mar 1 05:07:00 2018, MaxMem= 3087007744 cpu: 95.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39074643. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 7.24D-15 for 2226 83. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-13 for 2807 1382. E= -1478.98574468756 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98574468756 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.684 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=9.53D-04 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98576882906 Delta-E= -0.000024141497 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98576882906 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.105D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=2.35D-04 DE=-2.41D-05 OVMax= 4.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 1.12D+00 E= -1478.98576979283 Delta-E= -0.000000963771 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98576979283 IErMin= 2 ErrMin= 2.20D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-07 BMatP= 8.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.536D+00 0.524D+00 Coeff: -0.601D-01 0.536D+00 0.524D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.07D-04 DE=-9.64D-07 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.14D+00 8.28D-01 E= -1478.98577045279 Delta-E= -0.000000659960 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98577045279 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 7.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.886D-02 0.163D+00 0.839D+00 Coeff: -0.106D-01 0.886D-02 0.163D+00 0.839D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=3.36D-05 DE=-6.60D-07 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.14D+00 9.30D-01 1.03D+00 E= -1478.98577050061 Delta-E= -0.000000047822 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98577050061 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.638D-01 0.687D-02 0.395D+00 0.659D+00 Coeff: 0.245D-02-0.638D-01 0.687D-02 0.395D+00 0.659D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.98D-05 DE=-4.78D-08 OVMax= 4.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.15D+00 9.64D-01 1.19D+00 9.28D-01 E= -1478.98577051177 Delta-E= -0.000000011155 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98577051177 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-10 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.223D-01-0.193D-01 0.221D-01 0.216D+00 0.802D+00 Coeff: 0.213D-02-0.223D-01-0.193D-01 0.221D-01 0.216D+00 0.802D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.63D-08 MaxDP=5.67D-06 DE=-1.12D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.37D-08 CP: 1.00D+00 1.15D+00 9.74D-01 1.22D+00 1.04D+00 CP: 1.03D+00 E= -1478.98577051279 Delta-E= -0.000000001020 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98577051279 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 7.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03 0.278D-04-0.945D-02-0.486D-01-0.140D-02 0.340D+00 Coeff-Com: 0.719D+00 Coeff: 0.557D-03 0.278D-04-0.945D-02-0.486D-01-0.140D-02 0.340D+00 Coeff: 0.719D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=5.08D-06 DE=-1.02D-09 OVMax= 6.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.15D+00 9.76D-01 1.24D+00 1.07D+00 CP: 1.18D+00 1.01D+00 E= -1478.98577051310 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98577051310 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.389D-02-0.133D-02-0.273D-01-0.359D-01 0.324D-01 Coeff-Com: 0.347D+00 0.681D+00 Coeff: -0.783D-04 0.389D-02-0.133D-02-0.273D-01-0.359D-01 0.324D-01 Coeff: 0.347D+00 0.681D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=6.23D-07 DE=-3.07D-10 OVMax= 2.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.15D+00 9.76D-01 1.24D+00 1.09D+00 CP: 1.20D+00 1.10D+00 8.91D-01 E= -1478.98577051316 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98577051316 IErMin= 9 ErrMin= 3.65D-08 ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-04 0.161D-02 0.192D-03-0.714D-02-0.146D-01-0.153D-01 Coeff-Com: 0.741D-01 0.272D+00 0.690D+00 Coeff: -0.774D-04 0.161D-02 0.192D-03-0.714D-02-0.146D-01-0.153D-01 Coeff: 0.741D-01 0.272D+00 0.690D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=3.80D-07 DE=-6.64D-11 OVMax= 3.98D-07 Error on total polarization charges = 0.00876 SCF Done: E(RM062X) = -1478.98577051 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473682989583D+03 PE=-7.462157426976D+03 EE= 2.518525411091D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.64 (included in total energy above) Leave Link 502 at Thu Mar 1 05:23:51 2018, MaxMem= 3087007744 cpu: 12071.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:23:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53287767D+02 Leave Link 801 at Thu Mar 1 05:23:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:23:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:23:52 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:23:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:23:52 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43946 LenP2D= 94634. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 05:24:14 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:24:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:28:41 2018, MaxMem= 3087007744 cpu: 3190.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.78848001D+00-9.33517263D-01 2.22359690D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002136226 0.000865191 -0.000770646 2 6 -0.000497088 0.000067071 -0.000208140 3 6 -0.000332326 0.000076452 -0.000447042 4 6 -0.000292443 -0.000050431 0.000162702 5 6 0.000015495 0.000013322 -0.000430696 6 6 0.000024970 -0.000099567 0.000168323 7 6 0.000190557 -0.000059962 -0.000105268 8 8 0.000993868 -0.000014942 0.000706387 9 14 0.001400968 -0.000376944 0.000550069 10 1 0.000027744 0.000083574 -0.000016776 11 6 -0.000578230 0.000461300 -0.000689612 12 6 -0.000567321 0.000026795 0.000112493 13 6 0.000264089 -0.000074302 0.000051338 14 6 0.000160496 -0.000036318 -0.000045614 15 6 0.000166077 -0.000027142 0.000048068 16 6 -0.000008099 0.000035013 -0.000119450 17 6 -0.000009165 0.000041772 -0.000029988 18 6 -0.000087010 0.000066598 -0.000110333 19 1 0.000019627 -0.000005892 -0.000004209 20 1 0.000021024 -0.000005393 0.000010608 21 1 -0.000005681 0.000004888 -0.000015394 22 1 -0.000005974 0.000005627 -0.000001876 23 1 -0.000017417 0.000009230 -0.000013567 24 1 -0.000026674 -0.000028463 -0.000011629 25 1 -0.000060100 0.000027940 0.000001602 26 6 -0.000156578 -0.000024076 0.000194994 27 6 -0.000478569 -0.000074285 0.000694135 28 1 0.000038761 -0.000007873 -0.000008817 29 1 -0.000036446 0.000008700 -0.000052718 30 1 -0.000037762 -0.000007161 0.000039188 31 1 -0.000025926 -0.000007739 0.000046157 32 1 0.000047144 -0.000021578 0.000005736 33 1 -0.000088617 0.000006079 0.000074010 34 1 -0.000124998 0.000045861 -0.000077257 35 1 -0.000001506 0.000063965 -0.000111710 36 1 0.000013701 0.000001833 -0.000057280 37 1 0.000011188 -0.000013626 0.000031056 38 1 -0.000015934 -0.000028807 0.000099200 39 8 0.000957485 -0.000380735 0.000157797 40 1 0.000066545 -0.000016279 0.000007190 41 8 0.001095621 -0.000528547 0.000170306 42 1 0.000074728 -0.000021150 -0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136226 RMS 0.000354396 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:28:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 300 Point Number: 51 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.913765 -0.328779 -1.089957 2 6 1.817937 -0.444636 0.710508 3 6 2.994521 -0.536066 1.459071 4 6 0.584364 -0.468903 1.360648 5 6 2.934099 -0.633149 2.841015 6 6 0.535549 -0.553580 2.744182 7 6 1.704802 -0.632443 3.485803 8 8 -0.597377 -0.493912 -1.312383 9 14 -1.897515 0.386073 -1.412053 10 1 1.235991 0.767671 -1.595138 11 6 1.724633 -1.914034 -1.963684 12 6 3.668986 -0.087067 -1.568246 13 6 -2.553671 0.960567 0.261227 14 6 -3.499975 0.222928 0.978432 15 6 -2.024192 2.098561 0.877954 16 6 -3.895787 0.597859 2.257077 17 6 -2.411892 2.482376 2.155588 18 6 -3.349220 1.728718 2.850018 19 1 -3.938817 -0.657009 0.521039 20 1 -1.292664 2.696915 0.343971 21 1 -4.633724 0.011130 2.791164 22 1 -1.985404 3.368862 2.609742 23 1 -3.656460 2.024713 3.845664 24 1 3.642582 0.548104 -2.457601 25 1 4.269670 0.431199 -0.824701 26 6 3.029965 -2.137643 -2.737184 27 6 4.168663 -1.484523 -1.948696 28 1 1.661066 -0.697420 4.565623 29 1 3.964647 -0.536922 0.981417 30 1 -0.316773 -0.433047 0.766086 31 1 3.205146 -3.200425 -2.900241 32 1 2.954535 -1.663041 -3.718027 33 1 4.377624 -2.068726 -1.048035 34 1 1.570239 -2.662969 -1.184421 35 1 0.819202 -1.871178 -2.560258 36 1 3.850603 -0.704169 3.412053 37 1 -0.428381 -0.555836 3.236792 38 1 5.089769 -1.433394 -2.528750 39 8 -1.597393 1.771396 -2.286584 40 1 -2.373083 2.300460 -2.486393 41 8 -3.212114 -0.370495 -2.092568 42 1 -2.985961 -1.134508 -2.627203 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11123 NET REACTION COORDINATE UP TO THIS POINT = 5.67868 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. Point Number 52 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:28:41 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.909515 -0.327099 -1.091480 2 6 0 1.815357 -0.444299 0.709434 3 6 0 2.992813 -0.535683 1.456769 4 6 0 0.582845 -0.469159 1.361506 5 6 0 2.934185 -0.633087 2.838796 6 6 0 0.535681 -0.554087 2.745067 7 6 0 1.705795 -0.632751 3.485273 8 8 0 -0.593540 -0.493931 -1.309682 9 14 0 -1.894420 0.385257 -1.410845 10 1 0 1.237471 0.773026 -1.596307 11 6 0 1.721685 -1.911688 -1.967208 12 6 0 3.666042 -0.086905 -1.567673 13 6 0 -2.552310 0.960187 0.261488 14 6 0 -3.499146 0.222736 0.978189 15 6 0 -2.023333 2.098419 0.878199 16 6 0 -3.895828 0.598035 2.256460 17 6 0 -2.411938 2.482590 2.155436 18 6 0 -3.349668 1.729056 2.849450 19 1 0 -3.937607 -0.657371 0.520765 20 1 0 -1.291365 2.696587 0.344611 21 1 0 -4.634083 0.011421 2.790226 22 1 0 -1.985771 3.369205 2.609629 23 1 0 -3.657530 2.025279 3.844834 24 1 0 3.640853 0.546436 -2.458411 25 1 0 4.265951 0.432961 -0.824615 26 6 0 3.029186 -2.137775 -2.736180 27 6 0 4.166203 -1.484862 -1.945145 28 1 0 1.663461 -0.697905 4.565139 29 1 0 3.962423 -0.536405 0.978151 30 1 0 -0.319127 -0.433480 0.768476 31 1 0 3.203638 -3.200973 -2.897377 32 1 0 2.957373 -1.664313 -3.717857 33 1 0 4.372263 -2.068386 -1.043358 34 1 0 1.562574 -2.660475 -1.188744 35 1 0 0.818721 -1.867367 -2.567292 36 1 0 3.851490 -0.704072 3.408560 37 1 0 -0.427708 -0.556664 3.238742 38 1 0 5.088927 -1.435087 -2.522771 39 8 0 -1.593719 1.769947 -2.285985 40 1 0 -2.369039 2.299489 -2.485969 41 8 0 -3.207879 -0.372538 -2.091905 42 1 0 -2.981323 -1.135795 -2.627446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807178 0.000000 3 C 2.776799 1.397591 0.000000 4 C 2.792378 1.394597 2.412767 0.000000 5 C 4.073162 2.412799 1.386696 2.781736 0.000000 6 C 4.081425 2.406953 2.774445 1.386967 2.401634 7 C 4.591469 2.784384 2.404301 2.407937 1.388119 8 O 2.518081 3.143578 4.529561 2.918860 5.447392 9 Si 3.883216 4.352722 5.740765 3.814813 6.512441 10 H 1.384474 2.670632 3.757022 3.274174 4.952387 11 C 1.820194 3.053919 3.902919 3.802392 5.118853 12 C 1.835712 2.956008 3.130797 4.269931 4.500100 13 C 4.836890 4.609745 5.866405 3.616942 6.267588 14 C 5.817170 5.362938 6.553607 4.157921 6.751447 15 C 5.022954 4.607541 5.695170 3.690286 5.990163 16 C 6.765100 6.008109 7.026962 4.690241 6.964470 17 C 6.091943 5.341126 6.229722 4.279238 6.225388 18 C 6.886051 5.998384 6.877184 4.744553 6.713169 19 H 6.074311 5.760000 6.994400 4.601822 7.252268 20 H 4.631486 4.432829 5.480752 3.816894 5.929836 21 H 7.615833 6.792102 7.761892 5.430335 7.595816 22 H 6.521819 5.709827 6.431449 4.784207 6.346402 23 H 7.803388 6.773628 7.515879 5.510891 7.178421 24 H 2.372571 3.788039 4.113341 4.997460 5.472756 25 H 2.490320 3.021308 2.786371 4.377009 4.041119 26 C 2.690214 4.026599 4.488746 5.055679 5.775246 27 C 2.676154 3.695408 3.721666 4.980566 5.012931 28 H 5.674097 3.867021 3.384592 3.388705 2.144575 29 H 2.922604 2.165776 1.081305 3.401915 2.128056 30 H 2.904754 2.135328 3.384249 1.080052 3.861361 31 H 3.632516 4.747175 5.109482 5.698197 6.290495 32 H 3.127940 4.732182 5.296397 5.732949 6.637294 33 H 3.016542 3.499673 3.240786 4.764513 4.381698 34 H 2.361032 2.928894 3.682263 3.502215 4.713035 35 H 2.395888 3.708820 4.763730 4.176850 5.935017 36 H 4.915662 3.390959 2.138965 3.863891 1.082183 37 H 4.926067 3.382509 3.856920 2.133751 3.386462 38 H 3.658537 4.705855 4.586868 6.027055 5.833740 39 O 4.254068 5.049477 6.352984 4.801585 7.248439 40 H 5.210527 5.937015 7.234144 5.584093 8.067051 41 O 5.214465 5.752005 7.146208 5.128838 7.880651 42 H 5.189747 5.883968 7.261628 5.390681 8.070052 6 7 8 9 10 6 C 0.000000 7 C 1.386816 0.000000 8 O 4.209483 5.319568 0.000000 9 Si 4.905034 6.161968 1.573370 0.000000 10 H 4.593611 5.293202 2.244980 3.161250 0.000000 11 C 5.045317 5.600489 2.793321 4.319920 2.753129 12 C 5.349499 5.447273 4.286755 5.582675 2.576481 13 C 4.242273 5.573302 2.901691 1.886812 4.224792 14 C 4.472711 5.840269 3.767029 2.882540 5.419076 15 C 4.131529 5.306837 3.681224 2.862038 4.302638 16 C 4.604823 5.865407 4.981451 4.183303 6.420685 17 C 4.272883 5.331936 4.916634 4.169531 5.506031 18 C 4.507723 5.616058 5.462260 4.698260 6.459148 19 H 4.996849 6.374708 3.815761 2.998800 5.771435 20 H 4.434767 5.470942 3.661017 2.964379 3.723206 21 H 5.200798 6.410312 5.778461 5.029364 7.368640 22 H 4.665649 5.514532 5.676542 5.007644 5.900791 23 H 5.044367 5.996638 6.504113 5.781037 7.425308 24 H 6.158687 6.360999 4.509105 5.635834 2.563359 25 H 5.256596 5.124966 4.970822 6.188385 3.143699 26 C 6.226532 6.536278 4.226259 5.688946 3.603098 27 C 6.003758 6.022386 4.903153 6.365058 3.714460 28 H 2.145981 1.082658 6.296760 7.038760 6.348900 29 H 3.855498 3.374509 5.098312 6.392133 3.970870 30 H 2.156886 3.394261 2.097069 2.810928 3.077475 31 H 6.779467 7.041131 4.926197 6.407887 4.620743 32 H 6.990463 7.383471 4.447256 5.750038 3.660554 33 H 5.600413 5.447898 5.216229 6.739935 4.266884 34 H 4.578891 5.096921 3.058982 4.612659 3.472856 35 H 5.479596 6.240570 2.337176 3.711175 2.844264 36 H 3.384865 2.148250 6.485697 7.578178 5.836404 37 H 1.082516 2.149047 4.551879 4.965593 5.283806 38 H 7.018428 6.941608 5.886237 7.301860 4.535175 39 O 5.936915 7.068746 2.660577 1.665430 3.079796 40 H 6.629029 7.801156 3.512726 2.246206 4.016031 41 O 6.119110 7.437528 2.731552 1.662310 4.617258 42 H 6.447604 7.719291 2.801785 2.230488 4.743951 11 12 13 14 15 11 C 0.000000 12 C 2.696291 0.000000 13 C 5.610863 6.565830 0.000000 14 C 6.363034 7.610335 1.397853 0.000000 15 C 6.180814 6.567109 1.398471 2.388767 0.000000 16 C 7.462877 8.501471 2.432305 1.390029 2.767127 17 C 7.307032 7.576654 2.434020 2.770356 1.389221 18 C 7.885038 8.486982 2.815046 2.406857 2.404458 19 H 6.308004 7.905851 2.145406 1.084469 3.374401 20 H 5.971530 5.998378 2.147551 3.375745 1.085494 21 H 8.168679 9.375128 3.410052 2.148538 3.850639 22 H 7.910784 7.831828 3.411467 3.853851 2.148059 23 H 8.843953 9.348329 3.898244 3.389971 3.387753 24 H 3.157034 1.093238 6.776748 7.930611 6.754600 25 H 3.643650 1.087330 6.924324 7.974398 6.725208 26 C 1.533621 2.444803 7.052409 7.873225 7.519111 27 C 2.481599 1.531970 7.482373 8.379698 7.689053 28 H 6.644413 6.480358 6.248473 6.353448 5.916537 29 H 3.948095 2.602136 6.722733 7.500087 6.540762 30 H 3.719406 4.632416 2.680755 3.253786 3.053992 31 H 2.173397 3.417506 7.773327 8.465761 8.346242 32 H 2.157056 2.759297 7.285588 8.203684 7.751730 33 H 2.811338 2.167931 7.669719 8.443635 7.871360 34 H 1.091790 3.345359 5.669624 6.215265 6.306985 35 H 1.085084 3.503786 5.230766 5.965144 5.972951 36 H 5.907055 5.017787 7.326833 7.797278 6.983569 37 H 5.792918 6.330963 3.959649 3.892467 3.894567 38 H 3.445884 2.180461 8.478085 9.421258 8.639242 39 O 4.964672 5.623962 2.839758 4.084035 3.210066 40 H 5.893823 6.554414 3.061999 4.194095 3.387856 41 O 5.165765 6.899797 2.782874 3.140807 4.041077 42 H 4.812090 6.812543 3.594875 3.887717 4.864919 16 17 18 19 20 16 C 0.000000 17 C 2.400768 0.000000 18 C 1.388934 1.388815 0.000000 19 H 2.142528 3.854759 3.385776 0.000000 20 H 3.852572 2.140225 3.383333 4.275822 0.000000 21 H 1.083532 3.383424 2.145576 2.466337 4.936082 22 H 3.384145 1.083511 2.146583 4.938252 2.462706 23 H 2.148662 2.148185 1.083198 4.280712 4.277961 24 H 8.890120 7.853188 8.856599 8.231507 6.066865 25 H 8.725532 7.594464 8.554312 8.384345 6.113497 26 C 8.964760 8.653410 9.318874 7.831698 7.178404 27 C 9.326750 8.707891 9.476587 8.511004 7.246554 28 H 6.157528 5.703604 5.827966 6.908732 6.169799 29 H 8.041961 7.150721 7.880402 7.914184 6.201282 30 H 4.008854 3.847984 4.265113 3.633853 3.304878 31 H 9.560173 9.453492 10.013841 8.315707 8.093006 32 H 9.368940 8.973398 9.717161 8.156016 7.319349 33 H 9.293004 8.773201 9.444720 8.572712 7.530478 34 H 7.230592 7.309679 7.726908 6.098102 6.260532 35 H 7.181487 7.187729 7.723394 5.798521 5.810449 36 H 7.940010 7.138324 7.621640 8.307321 6.884854 37 H 3.784979 3.787848 3.730135 4.440376 4.439092 38 H 10.377883 9.669374 10.492017 9.557524 8.124083 39 O 5.225599 4.572041 5.427496 4.389023 2.805372 40 H 5.264662 4.645213 5.454697 4.499319 3.054710 41 O 4.508166 5.179304 5.371572 2.727577 4.362244 42 H 5.262605 6.024356 6.191884 3.324846 5.135779 21 22 23 24 25 21 H 0.000000 22 H 4.280290 0.000000 23 H 2.474162 2.475207 0.000000 24 H 9.813715 8.081581 9.756243 0.000000 25 H 9.615372 7.713598 9.333852 1.752972 0.000000 26 C 9.689474 9.168113 10.264158 2.766999 3.433998 27 C 10.104832 9.063924 10.346774 2.160002 2.223416 28 H 6.581224 5.803645 6.020591 7.401941 6.091081 29 H 8.802479 7.300446 8.534857 3.617445 2.069243 30 H 4.785839 4.541801 5.162791 5.201392 4.930679 31 H 10.202851 10.021194 10.947454 3.798279 4.316286 32 H 10.138709 9.476711 10.703473 2.634533 3.805494 33 H 10.006809 9.128872 10.253297 3.061802 2.513143 34 H 7.833887 7.960869 8.633811 4.026857 4.124340 35 H 7.871844 7.879554 8.735267 3.715202 4.495756 36 H 8.538104 7.162646 8.001567 6.002457 4.402771 37 H 4.268193 4.270339 4.179178 7.087142 6.286547 38 H 11.173954 9.973670 11.358743 2.455095 2.655301 39 O 6.172855 5.165110 6.473905 5.378425 6.185375 40 H 6.180932 5.220758 6.466411 6.260412 7.089931 41 O 5.100656 6.131772 6.418457 6.919825 7.623187 42 H 5.779177 6.979478 7.234643 6.834595 7.631131 26 27 28 29 30 26 C 0.000000 27 C 1.531286 0.000000 28 H 7.566220 7.019032 0.000000 29 H 4.151092 3.080058 4.263543 0.000000 30 H 5.137941 5.346711 4.291297 4.287917 0.000000 31 H 1.089407 2.185935 8.020389 4.763969 5.788555 32 H 1.092252 2.153133 8.438968 4.933031 5.690130 33 H 2.162016 1.093700 6.377387 2.569326 5.288176 34 H 2.195160 2.955180 6.080216 3.868641 3.511555 35 H 2.233338 3.426223 7.276868 4.921838 3.805007 36 H 6.363137 5.419486 2.474912 2.438710 4.943411 37 H 7.081647 6.988437 2.480376 4.938009 2.475719 38 H 2.186743 1.089748 7.906689 3.785908 6.409569 39 O 6.069944 6.624700 7.977306 6.844308 3.976104 40 H 6.992335 7.571208 8.658150 7.754343 4.718333 41 O 6.513995 7.458947 8.255426 7.801624 4.065757 42 H 6.094424 7.188498 8.573158 7.846987 4.371821 31 32 33 34 35 31 H 0.000000 32 H 1.759305 0.000000 33 H 2.466947 3.052562 0.000000 34 H 2.429950 3.055195 2.875075 0.000000 35 H 2.752324 2.436977 3.871749 1.755772 0.000000 36 H 6.813155 7.246195 4.685310 5.495621 6.801599 37 H 7.604670 7.815365 6.607678 5.290546 6.081247 38 H 2.610172 2.454445 1.761629 3.964388 4.292261 39 O 6.935307 5.878507 7.202074 5.549303 4.373678 40 H 7.840859 6.752773 8.161165 6.460776 5.247011 41 O 7.053820 6.505592 7.837979 5.367269 4.321344 42 H 6.526221 6.061059 7.579861 5.004150 3.870291 36 37 38 39 40 36 H 0.000000 37 H 4.285103 0.000000 38 H 6.102977 8.024957 0.000000 39 O 8.258264 6.106989 7.415259 0.000000 40 H 9.080850 6.685709 8.340843 0.959963 0.000000 41 O 8.955430 6.014903 8.375658 2.689503 2.828192 42 H 9.127272 6.424057 8.076476 3.238114 3.492290 41 42 41 O 0.000000 42 H 0.959527 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3641511 0.1927299 0.1412695 Leave Link 202 at Thu Mar 1 05:28:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1991.5829977448 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030663662 Hartrees. Nuclear repulsion after empirical dispersion term = 1991.5799313786 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3606 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.69D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.57% GePol: Cavity surface area = 399.910 Ang**2 GePol: Cavity volume = 503.576 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153588289 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1991.5645725497 Hartrees. Leave Link 301 at Thu Mar 1 05:28:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43951 LenP2D= 94650. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:28:45 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:28:45 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000021 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000001 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46439388475 Leave Link 401 at Thu Mar 1 05:28:53 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39009708. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 9.05D-15 for 1921 397. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-13 for 2772 1382. E= -1478.98585294358 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98585294358 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.684 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.90D-04 OVMax= 1.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -1478.98587684277 Delta-E= -0.000023899193 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98587684277 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-07 BMatP= 1.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.106D+01 Coeff: -0.612D-01 0.106D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=2.19D-04 DE=-2.39D-05 OVMax= 4.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.12D+00 E= -1478.98587782704 Delta-E= -0.000000984267 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98587782704 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 7.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.537D+00 0.523D+00 Coeff: -0.602D-01 0.537D+00 0.523D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.03D-04 DE=-9.84D-07 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.14D+00 8.50D-01 E= -1478.98587840807 Delta-E= -0.000000581028 Rises=F Damp=F DIIS: error= 4.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98587840807 IErMin= 4 ErrMin= 4.63D-06 ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 6.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-02-0.115D-01 0.168D+00 0.852D+00 Coeff: -0.853D-02-0.115D-01 0.168D+00 0.852D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.52D-07 MaxDP=3.49D-05 DE=-5.81D-07 OVMax= 1.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.14D+00 9.60D-01 1.04D+00 E= -1478.98587845993 Delta-E= -0.000000051861 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98587845993 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.658D-01 0.859D-02 0.367D+00 0.687D+00 Coeff: 0.295D-02-0.658D-01 0.859D-02 0.367D+00 0.687D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=2.79D-05 DE=-5.19D-08 OVMax= 3.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.15D+00 1.00D+00 1.19D+00 9.35D-01 E= -1478.98587846909 Delta-E= -0.000000009156 Rises=F Damp=F DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98587846909 IErMin= 6 ErrMin= 5.66D-07 ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-10 BMatP= 7.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.224D-01-0.203D-01 0.189D-01 0.251D+00 0.770D+00 Coeff: 0.219D-02-0.224D-01-0.203D-01 0.189D-01 0.251D+00 0.770D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=9.50D-08 MaxDP=5.49D-06 DE=-9.16D-09 OVMax= 1.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 1.15D+00 1.01D+00 1.23D+00 1.05D+00 CP: 9.93D-01 E= -1478.98587847012 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98587847012 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 8.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03 0.113D-02-0.107D-01-0.520D-01 0.149D-02 0.335D+00 Coeff-Com: 0.725D+00 Coeff: 0.492D-03 0.113D-02-0.107D-01-0.520D-01 0.149D-02 0.335D+00 Coeff: 0.725D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=5.23D-06 DE=-1.03D-09 OVMax= 6.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.15D+00 1.01D+00 1.25D+00 1.09D+00 CP: 1.15D+00 1.01D+00 E= -1478.98587847039 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98587847039 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.399D-02-0.196D-02-0.272D-01-0.358D-01 0.446D-01 Coeff-Com: 0.337D+00 0.679D+00 Coeff: -0.844D-04 0.399D-02-0.196D-02-0.272D-01-0.358D-01 0.446D-01 Coeff: 0.337D+00 0.679D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.97D-07 DE=-2.67D-10 OVMax= 2.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-09 CP: 1.00D+00 1.15D+00 1.01D+00 1.25D+00 1.10D+00 CP: 1.16D+00 1.09D+00 9.06D-01 E= -1478.98587847044 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98587847044 IErMin= 9 ErrMin= 4.03D-08 ErrMax= 4.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-04 0.164D-02 0.754D-04-0.708D-02-0.156D-01-0.117D-01 Coeff-Com: 0.713D-01 0.285D+00 0.676D+00 Coeff: -0.810D-04 0.164D-02 0.754D-04-0.708D-02-0.156D-01-0.117D-01 Coeff: 0.713D-01 0.285D+00 0.676D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=4.02D-07 DE=-5.59D-11 OVMax= 3.95D-07 Error on total polarization charges = 0.00877 SCF Done: E(RM062X) = -1478.98587847 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473681628589D+03 PE=-7.463355221954D+03 EE= 2.519123142345D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.64 (included in total energy above) Leave Link 502 at Thu Mar 1 05:45:46 2018, MaxMem= 3087007744 cpu: 12082.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 05:45:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53772621D+02 Leave Link 801 at Thu Mar 1 05:45:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 05:45:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 05:45:47 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 05:45:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 05:45:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43951 LenP2D= 94650. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 05:46:09 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 05:46:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 05:50:35 2018, MaxMem= 3087007744 cpu: 3191.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.76047011D+00-9.27296644D-01 2.18109954D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002215570 0.000854731 -0.000782777 2 6 -0.000514323 0.000065676 -0.000210721 3 6 -0.000340850 0.000073418 -0.000456851 4 6 -0.000302839 -0.000050144 0.000172525 5 6 0.000017930 0.000011369 -0.000443685 6 6 0.000027445 -0.000099691 0.000177760 7 6 0.000201694 -0.000061343 -0.000104832 8 8 0.001030772 0.000004386 0.000710396 9 14 0.001429938 -0.000364335 0.000558140 10 1 0.000031350 0.000079783 -0.000014895 11 6 -0.000583288 0.000448501 -0.000695405 12 6 -0.000586705 0.000037803 0.000108449 13 6 0.000272091 -0.000075985 0.000051051 14 6 0.000166429 -0.000039147 -0.000049690 15 6 0.000172521 -0.000027772 0.000048767 16 6 -0.000007848 0.000033893 -0.000123906 17 6 -0.000008205 0.000042769 -0.000029558 18 6 -0.000089164 0.000066874 -0.000112382 19 1 0.000020435 -0.000006027 -0.000004645 20 1 0.000021692 -0.000005566 0.000010999 21 1 -0.000005886 0.000004843 -0.000015800 22 1 -0.000006062 0.000005559 -0.000001875 23 1 -0.000017729 0.000009257 -0.000014208 24 1 -0.000029733 -0.000029859 -0.000010652 25 1 -0.000063674 0.000029574 -0.000001045 26 6 -0.000157716 -0.000028596 0.000197223 27 6 -0.000487129 -0.000060116 0.000704174 28 1 0.000040408 -0.000007996 -0.000009297 29 1 -0.000038291 0.000008174 -0.000053689 30 1 -0.000038324 -0.000006934 0.000042389 31 1 -0.000025834 -0.000006765 0.000048007 32 1 0.000047927 -0.000025451 0.000010936 33 1 -0.000090604 0.000009305 0.000072168 34 1 -0.000124426 0.000050239 -0.000082777 35 1 0.000002876 0.000061841 -0.000111263 36 1 0.000013831 0.000001560 -0.000059008 37 1 0.000012324 -0.000013710 0.000032830 38 1 -0.000019695 -0.000027411 0.000102766 39 8 0.000969238 -0.000382045 0.000158718 40 1 0.000067411 -0.000016220 0.000007023 41 8 0.001130230 -0.000544425 0.000178574 42 1 0.000077351 -0.000020017 -0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215570 RMS 0.000362715 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 05:50:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 300 Point Number: 52 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.909515 -0.327099 -1.091480 2 6 1.815357 -0.444299 0.709434 3 6 2.992813 -0.535683 1.456769 4 6 0.582845 -0.469159 1.361506 5 6 2.934185 -0.633087 2.838796 6 6 0.535681 -0.554087 2.745067 7 6 1.705795 -0.632751 3.485273 8 8 -0.593540 -0.493931 -1.309682 9 14 -1.894420 0.385257 -1.410845 10 1 1.237471 0.773026 -1.596307 11 6 1.721685 -1.911688 -1.967208 12 6 3.666042 -0.086905 -1.567673 13 6 -2.552310 0.960187 0.261488 14 6 -3.499146 0.222736 0.978189 15 6 -2.023333 2.098419 0.878199 16 6 -3.895828 0.598035 2.256460 17 6 -2.411938 2.482590 2.155436 18 6 -3.349668 1.729056 2.849450 19 1 -3.937607 -0.657371 0.520765 20 1 -1.291365 2.696587 0.344611 21 1 -4.634083 0.011421 2.790226 22 1 -1.985771 3.369205 2.609629 23 1 -3.657530 2.025279 3.844834 24 1 3.640853 0.546436 -2.458411 25 1 4.265951 0.432961 -0.824615 26 6 3.029186 -2.137775 -2.736180 27 6 4.166203 -1.484862 -1.945145 28 1 1.663461 -0.697905 4.565139 29 1 3.962423 -0.536405 0.978151 30 1 -0.319127 -0.433480 0.768476 31 1 3.203638 -3.200973 -2.897377 32 1 2.957373 -1.664313 -3.717857 33 1 4.372263 -2.068386 -1.043358 34 1 1.562574 -2.660475 -1.188744 35 1 0.818721 -1.867367 -2.567292 36 1 3.851490 -0.704072 3.408560 37 1 -0.427708 -0.556664 3.238742 38 1 5.088927 -1.435087 -2.522771 39 8 -1.593719 1.769947 -2.285985 40 1 -2.369039 2.299489 -2.485969 41 8 -3.207879 -0.372538 -2.091905 42 1 -2.981323 -1.135795 -2.627446 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 5.79019 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. Point Number 53 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 05:50:36 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.905200 -0.325475 -1.092992 2 6 0 1.812754 -0.443979 0.708375 3 6 0 2.991094 -0.535325 1.454462 4 6 0 0.581317 -0.469408 1.362397 5 6 0 2.934282 -0.633036 2.836568 6 6 0 0.535827 -0.554582 2.745982 7 6 0 1.706813 -0.633058 3.484753 8 8 0 -0.589648 -0.493871 -1.307022 9 14 0 -1.891320 0.384480 -1.409644 10 1 0 1.238952 0.778311 -1.597471 11 6 0 1.718793 -1.909434 -1.970691 12 6 0 3.663040 -0.086708 -1.567127 13 6 0 -2.550938 0.959809 0.261745 14 6 0 -3.498305 0.222539 0.977934 15 6 0 -2.022464 2.098277 0.878447 16 6 0 -3.895864 0.598202 2.255831 17 6 0 -2.411979 2.482801 2.155287 18 6 0 -3.350115 1.729386 2.848878 19 1 0 -3.936381 -0.657738 0.520474 20 1 0 -1.290053 2.696260 0.345260 21 1 0 -4.634438 0.011703 2.789275 22 1 0 -1.986133 3.369541 2.609524 23 1 0 -3.658603 2.025834 3.843999 24 1 0 3.638993 0.544791 -2.459244 25 1 0 4.262166 0.434800 -0.824589 26 6 0 3.028430 -2.137927 -2.735163 27 6 0 4.163743 -1.485130 -1.941628 28 1 0 1.665898 -0.698388 4.564664 29 1 0 3.960178 -0.535927 0.974865 30 1 0 -0.321507 -0.433888 0.770931 31 1 0 3.202205 -3.201529 -2.894481 32 1 0 2.960176 -1.665644 -3.717663 33 1 0 4.366959 -2.067954 -1.038733 34 1 0 1.555056 -2.658049 -1.193031 35 1 0 0.818306 -1.863736 -2.574262 36 1 0 3.852393 -0.703991 3.405046 37 1 0 -0.427008 -0.557472 3.240746 38 1 0 5.088053 -1.436663 -2.516846 39 8 0 -1.590082 1.768530 -2.285397 40 1 0 -2.365037 2.298540 -2.485559 41 8 0 -3.203610 -0.374597 -2.091225 42 1 0 -2.976632 -1.137032 -2.627751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.807626 0.000000 3 C 2.777179 1.397667 0.000000 4 C 2.793263 1.394571 2.412435 0.000000 5 C 4.073702 2.413043 1.386720 2.781439 0.000000 6 C 4.082328 2.407202 2.774298 1.386951 2.401447 7 C 4.592354 2.784825 2.404373 2.407887 1.388101 8 O 2.509668 3.136215 4.522081 2.915056 5.441212 9 Si 3.875290 4.346551 5.734728 3.811465 6.507848 10 H 1.384459 2.672108 3.756318 3.278734 4.952448 11 C 1.820447 3.055123 3.903664 3.804865 5.120190 12 C 1.836250 2.954507 3.127742 4.269143 4.496898 13 C 4.831608 4.605639 5.862774 3.614570 6.265343 14 C 5.812652 5.359501 6.550857 4.155709 6.750164 15 C 5.018734 4.604442 5.692400 3.688752 5.988626 16 C 6.761667 6.005754 7.025472 4.688621 6.964489 17 C 6.088987 5.339285 6.228437 4.278321 6.225359 18 C 6.883250 5.996706 6.876353 4.743467 6.713780 19 H 6.069410 5.756175 6.991224 4.599336 7.250580 20 H 4.626997 4.429488 5.477380 3.815501 5.927549 21 H 7.612657 6.789998 7.760779 5.428770 7.596279 22 H 6.519528 5.708664 6.430780 4.783791 6.346862 23 H 7.801183 6.772582 7.515843 5.510128 7.179878 24 H 2.372771 3.787693 4.111388 4.998291 5.470788 25 H 2.491053 3.020240 2.784033 4.375974 4.038269 26 C 2.691347 4.025578 4.485831 5.055918 5.772152 27 C 2.676938 3.692378 3.716269 4.978156 5.006874 28 H 5.674981 3.867462 3.384685 3.388697 2.144618 29 H 2.922885 2.165849 1.081266 3.401662 2.127870 30 H 2.905889 2.135201 3.383906 1.079900 3.860917 31 H 3.633080 4.745022 5.105538 5.696890 6.286006 32 H 3.130164 4.732743 5.294285 5.735587 6.635126 33 H 3.016526 3.494802 3.233880 4.759397 4.373730 34 H 2.360829 2.929823 3.684750 3.502646 4.715995 35 H 2.396195 3.712189 4.766162 4.183013 5.938777 36 H 4.916013 3.391132 2.138940 3.863598 1.082187 37 H 4.926896 3.382650 3.856776 2.133699 3.386347 38 H 3.659597 4.702665 4.580495 6.024515 5.826113 39 O 4.245430 5.043526 6.346767 4.798930 7.243750 40 H 5.201887 5.930983 7.227910 5.581156 8.062380 41 O 5.205653 5.745126 7.139473 5.124662 7.875510 42 H 5.181351 5.877778 7.255361 5.387579 8.065464 6 7 8 9 10 6 C 0.000000 7 C 1.386777 0.000000 8 O 4.206807 5.315469 0.000000 9 Si 4.903275 6.159307 1.573653 0.000000 10 H 4.597453 5.295267 2.246461 3.160536 0.000000 11 C 5.047973 5.602780 2.788041 4.313899 2.755633 12 C 5.348017 5.444889 4.280045 5.576534 2.573981 13 C 4.241808 5.572563 2.901875 1.886701 4.225269 14 C 4.472598 5.840329 3.767566 2.882561 5.420628 15 C 4.131611 5.306650 3.680824 2.861758 4.302246 16 C 4.605328 5.866536 4.981728 4.183250 6.422361 17 C 4.273661 5.332964 4.916203 4.169264 5.506158 18 C 4.508619 5.617651 5.462102 4.698070 6.460194 19 H 4.996416 6.374417 3.816702 2.998974 5.773387 20 H 4.434556 5.470100 3.660265 2.964040 3.721371 21 H 5.201365 6.411776 5.778891 5.029371 7.370749 22 H 4.666653 5.515857 5.675866 5.007323 5.900378 23 H 5.045536 5.998872 6.503877 5.780839 7.426437 24 H 6.158948 6.360169 4.504202 5.631316 2.560738 25 H 5.254851 5.122556 4.963393 6.181441 3.139294 26 C 6.225994 6.534421 4.222913 5.685374 3.605692 27 C 6.000115 6.017320 4.896942 6.359421 3.714297 28 H 2.146007 1.082659 6.293331 7.036957 6.350971 29 H 3.855306 3.374407 5.090156 6.385378 3.968526 30 H 2.156482 3.393903 2.096041 2.808727 3.084443 31 H 6.777221 7.037604 4.922356 6.403764 4.623388 32 H 6.992184 7.383221 4.448089 5.750389 3.664797 33 H 5.593920 5.440333 5.207462 6.731869 4.265891 34 H 4.580309 5.099537 3.049002 4.602327 3.474487 35 H 5.486227 6.246254 2.337683 3.708488 2.848065 36 H 3.384716 2.148231 6.479156 7.573391 5.835449 37 H 1.082521 2.149057 4.551120 4.965643 5.288486 38 H 7.014142 6.935255 5.881226 7.297541 4.535078 39 O 5.935580 7.066242 2.660177 1.665317 3.075258 40 H 6.627545 7.798645 3.512623 2.246248 4.011052 41 O 6.116728 7.434419 2.731666 1.662184 4.616205 42 H 6.446210 7.716953 2.802798 2.230849 4.743540 11 12 13 14 15 11 C 0.000000 12 C 2.695421 0.000000 13 C 5.607756 6.561516 0.000000 14 C 6.360645 7.606434 1.397855 0.000000 15 C 6.178700 6.563532 1.398469 2.388807 0.000000 16 C 7.461642 8.498302 2.432276 1.390034 2.767136 17 C 7.306072 7.573942 2.433992 2.770388 1.389209 18 C 7.884356 8.484317 2.814993 2.406860 2.404441 19 H 6.305048 7.901604 2.145425 1.084466 3.374439 20 H 5.969020 5.994603 2.147573 3.375789 1.085494 21 H 8.167715 9.372089 3.410027 2.148535 3.850644 22 H 7.910273 7.829638 3.411434 3.853878 2.148036 23 H 8.843831 9.346100 3.898189 3.389970 3.387728 24 H 3.154216 1.093271 6.774309 7.928371 6.753191 25 H 3.643862 1.087330 6.919115 7.969884 6.720421 26 C 1.533551 2.444286 7.050303 7.871287 7.517655 27 C 2.481665 1.531841 7.477936 8.375378 7.685231 28 H 6.646826 6.477777 6.248715 6.354662 5.917225 29 H 3.947990 2.598425 6.718660 7.496949 6.537609 30 H 3.722439 4.632889 2.678064 3.250507 3.052323 31 H 2.173341 3.417067 7.770274 8.462664 8.343866 32 H 2.156938 2.758960 7.287048 8.205233 7.753582 33 H 2.811842 2.167957 7.662629 8.436568 7.864972 34 H 1.091783 3.345944 5.662549 6.208650 6.301771 35 H 1.085018 3.502094 5.231362 5.966890 5.974004 36 H 5.907952 5.013921 7.324700 7.796287 6.982146 37 H 5.795803 6.329752 3.960766 3.893790 3.896016 38 H 3.445826 2.180598 8.474541 9.417642 8.636161 39 O 4.957329 5.617215 2.839930 4.084206 3.210232 40 H 5.886408 6.547567 3.061771 4.194027 3.387329 41 O 5.157548 6.892636 2.782640 3.140566 4.040936 42 H 4.803681 6.805391 3.595434 3.888643 4.865294 16 17 18 19 20 16 C 0.000000 17 C 2.400779 0.000000 18 C 1.388929 1.388813 0.000000 19 H 2.142543 3.854789 3.385784 0.000000 20 H 3.852581 2.140206 3.383313 4.275869 0.000000 21 H 1.083528 3.383428 2.145570 2.466352 4.936088 22 H 3.384154 1.083506 2.146590 4.938277 2.462666 23 H 2.148652 2.148172 1.083196 4.280717 4.277929 24 H 8.888693 7.852645 8.855905 8.228674 6.065439 25 H 8.721763 7.590664 8.550856 8.379678 6.108182 26 C 8.963385 8.652495 9.317910 7.829350 7.176884 27 C 9.322886 8.704556 9.473126 8.506381 7.242773 28 H 6.159956 5.705624 5.830814 6.909606 6.169656 29 H 8.040181 7.149160 7.879337 7.910559 6.197448 30 H 4.005767 3.846243 4.262638 3.630448 3.304104 31 H 9.557524 9.451498 10.011643 8.312171 8.090749 32 H 9.370855 8.975588 9.719334 8.157216 7.321066 33 H 9.286376 8.767276 9.438566 8.565353 7.524291 34 H 7.225673 7.305952 7.723167 6.090420 6.255367 35 H 7.184312 7.189976 7.726364 5.799902 5.810538 36 H 7.940522 7.138620 7.622780 8.305895 6.882496 37 H 3.786635 3.789669 3.732001 4.441354 4.440210 38 H 10.374483 9.666515 10.488925 9.553661 8.121142 39 O 5.225806 4.572239 5.427709 4.389169 2.805540 40 H 5.264538 4.644740 5.454405 4.499437 3.054064 41 O 4.508043 5.179215 5.371482 2.727287 4.362146 42 H 5.263592 6.024904 6.192681 3.325982 5.135900 21 22 23 24 25 21 H 0.000000 22 H 4.280293 0.000000 23 H 2.474150 2.475205 0.000000 24 H 9.812277 8.081686 9.755986 0.000000 25 H 9.611898 7.710193 9.330900 1.752866 0.000000 26 C 9.688130 9.167536 10.263464 2.765121 3.433849 27 C 10.100987 9.061003 10.343570 2.159599 2.223419 28 H 6.584108 5.805855 6.024206 7.400938 6.088413 29 H 8.801102 7.299548 8.534657 3.614445 2.066771 30 H 4.782639 4.540647 5.160445 5.203595 4.930554 31 H 10.200143 10.019575 10.945462 3.796727 4.316348 32 H 10.140606 9.479048 10.705792 2.632572 3.804855 33 H 10.000188 9.123481 10.247430 3.061735 2.514083 34 H 7.829187 7.958096 8.630914 4.025454 4.126731 35 H 7.875101 7.881859 8.738739 3.710864 4.494975 36 H 8.539186 7.163442 8.003730 5.999575 4.399383 37 H 4.269690 4.272089 4.180980 7.087823 6.284895 38 H 11.170475 9.971127 11.355758 2.455454 2.654845 39 O 6.173073 5.165302 6.474140 5.373172 6.177508 40 H 6.180912 5.220199 6.466142 6.254974 7.081820 41 O 5.100566 6.131710 6.418409 6.913893 7.615596 42 H 5.780318 6.979924 7.235493 6.828135 7.623795 26 27 28 29 30 26 C 0.000000 27 C 1.531266 0.000000 28 H 7.564142 7.013560 0.000000 29 H 4.147151 3.073817 4.263423 0.000000 30 H 5.139895 5.346078 4.290938 4.287752 0.000000 31 H 1.089417 2.185981 8.016534 4.759391 5.788923 32 H 1.092253 2.153012 8.438465 4.929106 5.695099 33 H 2.162042 1.093708 6.369420 2.562646 5.284578 34 H 2.195343 2.956583 6.083059 3.871406 3.510773 35 H 2.232873 3.425714 7.282906 4.922473 3.812343 36 H 6.359029 5.412397 2.474976 2.438369 4.942971 37 H 7.081622 6.985166 2.480499 4.937821 2.475154 38 H 2.186659 1.089759 7.899619 3.778290 6.409241 39 O 6.065752 6.618986 7.975614 6.837046 3.975056 40 H 6.988135 7.565513 8.656539 7.747069 4.716663 41 O 6.508633 7.452083 8.253352 7.794022 4.062262 42 H 6.088851 7.181706 8.571834 7.839611 4.369799 31 32 33 34 35 31 H 0.000000 32 H 1.759304 0.000000 33 H 2.466870 3.052467 0.000000 34 H 2.429692 3.054996 2.877293 0.000000 35 H 2.752309 2.436025 3.872014 1.755430 0.000000 36 H 6.807679 7.242501 4.676788 5.498947 6.804618 37 H 7.602844 7.817962 6.601334 5.291444 6.088633 38 H 2.610322 2.454028 1.761625 3.965645 4.291437 39 O 6.930980 5.877906 7.194380 5.538931 4.367737 40 H 7.836591 6.752091 8.153486 6.450236 5.240809 41 O 7.047782 6.504180 7.828710 5.354046 4.315862 42 H 6.520071 6.059128 7.570992 4.990803 3.864261 36 37 38 39 40 36 H 0.000000 37 H 4.285060 0.000000 38 H 6.093642 8.021144 0.000000 39 O 8.253183 6.107477 7.411094 0.000000 40 H 9.075840 6.686055 8.336743 0.959965 0.000000 41 O 8.950122 6.014389 8.370233 2.689641 2.829199 42 H 9.122377 6.424619 8.071012 3.237595 3.492481 41 42 41 O 0.000000 42 H 0.959524 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3644046 0.1929204 0.1414076 Leave Link 202 at Thu Mar 1 05:50:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1992.1858837769 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030673773 Hartrees. Nuclear repulsion after empirical dispersion term = 1992.1828163996 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3606 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-09 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.49% GePol: Cavity surface area = 399.746 Ang**2 GePol: Cavity volume = 503.418 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153553032 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1992.1674610964 Hartrees. Leave Link 301 at Thu Mar 1 05:50:37 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43961 LenP2D= 94678. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 05:50:40 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 05:50:40 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000020 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000001 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46428930357 Leave Link 401 at Thu Mar 1 05:50:48 2018, MaxMem= 3087007744 cpu: 96.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39009708. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 8.31D-15 for 2221 62. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3483. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-12 for 1389 1384. E= -1478.98596318531 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98596318531 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.47D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -1478.98598722566 Delta-E= -0.000024040351 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98598722566 IErMin= 2 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01 0.106D+01 Coeff: -0.608D-01 0.106D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=2.20D-04 DE=-2.40D-05 OVMax= 4.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-06 CP: 1.00D+00 1.12D+00 E= -1478.98598823873 Delta-E= -0.000001013068 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98598823873 IErMin= 2 ErrMin= 2.17D-05 ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 7.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-01 0.535D+00 0.525D+00 Coeff: -0.599D-01 0.535D+00 0.525D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.04D-04 DE=-1.01D-06 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-06 CP: 1.00D+00 1.15D+00 8.63D-01 E= -1478.98598882276 Delta-E= -0.000000584033 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98598882276 IErMin= 4 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 6.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02-0.157D-01 0.168D+00 0.856D+00 Coeff: -0.827D-02-0.157D-01 0.168D+00 0.856D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.68D-07 MaxDP=3.64D-05 DE=-5.84D-07 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.15D+00 9.76D-01 1.05D+00 E= -1478.98598887788 Delta-E= -0.000000055116 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98598887788 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.682D-01 0.632D-02 0.365D+00 0.693D+00 Coeff: 0.318D-02-0.682D-01 0.632D-02 0.365D+00 0.693D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.93D-05 DE=-5.51D-08 OVMax= 4.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.15D+00 1.02D+00 1.20D+00 9.38D-01 E= -1478.98598888755 Delta-E= -0.000000009675 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98598888755 IErMin= 6 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-10 BMatP= 8.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.226D-01-0.219D-01 0.144D-01 0.254D+00 0.774D+00 Coeff: 0.227D-02-0.226D-01-0.219D-01 0.144D-01 0.254D+00 0.774D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=5.91D-06 DE=-9.67D-09 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.15D+00 1.03D+00 1.24D+00 1.06D+00 CP: 9.91D-01 E= -1478.98598888869 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98598888869 IErMin= 7 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 9.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-03 0.143D-02-0.111D-01-0.537D-01 0.226D-02 0.338D+00 Coeff-Com: 0.723D+00 Coeff: 0.497D-03 0.143D-02-0.111D-01-0.537D-01 0.226D-02 0.338D+00 Coeff: 0.723D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=5.37D-06 DE=-1.14D-09 OVMax= 6.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.15D+00 1.03D+00 1.26D+00 1.09D+00 CP: 1.14D+00 1.00D+00 E= -1478.98598888870 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98598888870 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-04 0.410D-02-0.199D-02-0.273D-01-0.351D-01 0.474D-01 Coeff-Com: 0.336D+00 0.677D+00 Coeff: -0.875D-04 0.410D-02-0.199D-02-0.273D-01-0.351D-01 0.474D-01 Coeff: 0.336D+00 0.677D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=6.12D-07 DE=-1.73D-11 OVMax= 2.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.79D-09 CP: 1.00D+00 1.15D+00 1.03D+00 1.26D+00 1.11D+00 CP: 1.16D+00 1.08D+00 9.04D-01 E= -1478.98598888882 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98598888882 IErMin= 9 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.168D-02 0.954D-04-0.705D-02-0.155D-01-0.107D-01 Coeff-Com: 0.720D-01 0.287D+00 0.673D+00 Coeff: -0.831D-04 0.168D-02 0.954D-04-0.705D-02-0.155D-01-0.107D-01 Coeff: 0.720D-01 0.287D+00 0.673D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=4.20D-07 DE=-1.17D-10 OVMax= 4.13D-07 Error on total polarization charges = 0.00877 SCF Done: E(RM062X) = -1478.98598889 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0036 KE= 1.473680234496D+03 PE=-7.464555908706D+03 EE= 2.519722224224D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.64 (included in total energy above) Leave Link 502 at Thu Mar 1 06:07:41 2018, MaxMem= 3087007744 cpu: 12092.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:07:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54240137D+02 Leave Link 801 at Thu Mar 1 06:07:41 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:07:42 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:07:42 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:07:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:07:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43961 LenP2D= 94678. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 06:08:05 2018, MaxMem= 3087007744 cpu: 264.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:08:05 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:12:31 2018, MaxMem= 3087007744 cpu: 3194.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.73176201D+00-9.21042212D-01 2.13932369D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002303968 0.000847577 -0.000798498 2 6 -0.000529359 0.000063192 -0.000212199 3 6 -0.000352400 0.000070150 -0.000468888 4 6 -0.000310434 -0.000050289 0.000183048 5 6 0.000020532 0.000008998 -0.000454073 6 6 0.000031123 -0.000099782 0.000189002 7 6 0.000210615 -0.000062476 -0.000105085 8 8 0.001072872 0.000025079 0.000716893 9 14 0.001468861 -0.000356364 0.000567230 10 1 0.000032220 0.000080942 -0.000015629 11 6 -0.000584937 0.000442131 -0.000703288 12 6 -0.000614686 0.000044045 0.000106316 13 6 0.000280622 -0.000077347 0.000052236 14 6 0.000172005 -0.000040362 -0.000052163 15 6 0.000177763 -0.000028469 0.000050868 16 6 -0.000006544 0.000033282 -0.000128982 17 6 -0.000007725 0.000042145 -0.000030356 18 6 -0.000090556 0.000066345 -0.000116812 19 1 0.000021055 -0.000006223 -0.000004854 20 1 0.000022362 -0.000005647 0.000011440 21 1 -0.000005890 0.000004786 -0.000016535 22 1 -0.000006182 0.000005588 -0.000001840 23 1 -0.000018236 0.000009262 -0.000014619 24 1 -0.000032531 -0.000029982 -0.000011334 25 1 -0.000066213 0.000031293 -0.000001759 26 6 -0.000156491 -0.000032816 0.000205185 27 6 -0.000498264 -0.000047702 0.000712990 28 1 0.000041972 -0.000008113 -0.000009367 29 1 -0.000039530 0.000007893 -0.000055232 30 1 -0.000039553 -0.000006786 0.000044349 31 1 -0.000024917 -0.000007234 0.000049584 32 1 0.000048579 -0.000026589 0.000010898 33 1 -0.000091646 0.000010560 0.000073347 34 1 -0.000124942 0.000048879 -0.000082825 35 1 0.000003209 0.000060355 -0.000113224 36 1 0.000014325 0.000001345 -0.000060926 37 1 0.000013131 -0.000013630 0.000034217 38 1 -0.000020145 -0.000026100 0.000103797 39 8 0.000981553 -0.000380643 0.000158162 40 1 0.000068156 -0.000016300 0.000007093 41 8 0.001164434 -0.000561586 0.000186730 42 1 0.000079761 -0.000019407 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303968 RMS 0.000372361 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:12:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 300 Point Number: 53 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.905200 -0.325475 -1.092992 2 6 1.812754 -0.443979 0.708375 3 6 2.991094 -0.535325 1.454462 4 6 0.581317 -0.469408 1.362397 5 6 2.934282 -0.633036 2.836568 6 6 0.535827 -0.554582 2.745982 7 6 1.706813 -0.633058 3.484753 8 8 -0.589648 -0.493871 -1.307022 9 14 -1.891320 0.384480 -1.409644 10 1 1.238952 0.778311 -1.597471 11 6 1.718793 -1.909434 -1.970691 12 6 3.663040 -0.086708 -1.567127 13 6 -2.550938 0.959809 0.261745 14 6 -3.498305 0.222539 0.977934 15 6 -2.022464 2.098277 0.878447 16 6 -3.895864 0.598202 2.255831 17 6 -2.411979 2.482801 2.155287 18 6 -3.350115 1.729386 2.848878 19 1 -3.936381 -0.657738 0.520474 20 1 -1.290053 2.696260 0.345260 21 1 -4.634438 0.011703 2.789275 22 1 -1.986133 3.369541 2.609524 23 1 -3.658603 2.025834 3.843999 24 1 3.638993 0.544791 -2.459244 25 1 4.262166 0.434800 -0.824589 26 6 3.028430 -2.137927 -2.735163 27 6 4.163743 -1.485130 -1.941628 28 1 1.665898 -0.698388 4.564664 29 1 3.960178 -0.535927 0.974865 30 1 -0.321507 -0.433888 0.770931 31 1 3.202205 -3.201529 -2.894481 32 1 2.960176 -1.665644 -3.717663 33 1 4.366959 -2.067954 -1.038733 34 1 1.555056 -2.658049 -1.193031 35 1 0.818306 -1.863736 -2.574262 36 1 3.852393 -0.703991 3.405046 37 1 -0.427008 -0.557472 3.240746 38 1 5.088053 -1.436663 -2.516846 39 8 -1.590082 1.768530 -2.285397 40 1 -2.365037 2.298540 -2.485559 41 8 -3.203610 -0.374597 -2.091225 42 1 -2.976632 -1.137032 -2.627751 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 5.90171 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. Point Number 54 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:12:32 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.900815 -0.323901 -1.094500 2 6 0 1.810137 -0.443678 0.707329 3 6 0 2.989365 -0.534991 1.452155 4 6 0 0.579788 -0.469652 1.363317 5 6 0 2.934388 -0.632998 2.834341 6 6 0 0.535986 -0.555066 2.746928 7 6 0 1.707851 -0.633364 3.484248 8 8 0 -0.585690 -0.493733 -1.304400 9 14 0 -1.888209 0.383736 -1.408453 10 1 0 1.240441 0.783547 -1.598647 11 6 0 1.715958 -1.907269 -1.974127 12 6 0 3.659974 -0.086488 -1.566602 13 6 0 -2.549557 0.959432 0.262000 14 6 0 -3.497456 0.222339 0.977672 15 6 0 -2.021589 2.098135 0.878696 16 6 0 -3.895895 0.598362 2.255193 17 6 0 -2.412016 2.483005 2.155139 18 6 0 -3.350559 1.729706 2.848301 19 1 0 -3.935144 -0.658107 0.520173 20 1 0 -1.288734 2.695937 0.345916 21 1 0 -4.634788 0.011975 2.788309 22 1 0 -1.986493 3.369870 2.609423 23 1 0 -3.659676 2.026375 3.843159 24 1 0 3.637016 0.543171 -2.460088 25 1 0 4.258311 0.436690 -0.824601 26 6 0 3.027699 -2.138096 -2.734135 27 6 0 4.161289 -1.485333 -1.938151 28 1 0 1.668366 -0.698863 4.564202 29 1 0 3.957916 -0.535482 0.971569 30 1 0 -0.323899 -0.434275 0.773443 31 1 0 3.200849 -3.202092 -2.891567 32 1 0 2.962947 -1.667016 -3.717453 33 1 0 4.361726 -2.067446 -1.034168 34 1 0 1.547693 -2.655701 -1.197267 35 1 0 0.817947 -1.860289 -2.581163 36 1 0 3.853310 -0.703925 3.401519 37 1 0 -0.426287 -0.558254 3.242790 38 1 0 5.087152 -1.438124 -2.510993 39 8 0 -1.586487 1.767150 -2.284824 40 1 0 -2.361094 2.297609 -2.485153 41 8 0 -3.199314 -0.376667 -2.090529 42 1 0 -2.971914 -1.138222 -2.628119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808081 0.000000 3 C 2.777580 1.397742 0.000000 4 C 2.794140 1.394544 2.412099 0.000000 5 C 4.074261 2.413288 1.386746 2.781139 0.000000 6 C 4.083229 2.407453 2.774149 1.386936 2.401259 7 C 4.593248 2.785268 2.404445 2.407836 1.388083 8 O 2.501121 3.128825 4.514567 2.911295 5.435027 9 Si 3.867301 4.340382 5.728688 3.808148 6.503268 10 H 1.384449 2.673605 3.755619 3.283322 4.952519 11 C 1.820706 3.056334 3.904372 3.807382 5.121494 12 C 1.836814 2.953006 3.124703 4.268347 4.493712 13 C 4.826266 4.601518 5.859132 3.612199 6.263101 14 C 5.808063 5.356044 6.548094 4.153492 6.748885 15 C 5.014480 4.601337 5.689628 3.687215 5.987098 16 C 6.758169 6.003376 7.023970 4.686986 6.964512 17 C 6.085999 5.337434 6.227151 4.277390 6.225338 18 C 6.880400 5.995010 6.875516 4.742361 6.714397 19 H 6.064427 5.752327 6.988031 4.596849 7.248895 20 H 4.622493 4.426150 5.474011 3.814110 5.925270 21 H 7.609410 6.787868 7.759651 5.427188 7.596745 22 H 6.517220 5.707496 6.430115 4.783358 6.347332 23 H 7.798932 6.771518 7.515800 5.509340 7.181342 24 H 2.372981 3.787332 4.109444 4.999088 5.468823 25 H 2.491813 3.019175 2.781728 4.374926 4.035450 26 C 2.692504 4.024573 4.482905 5.056193 5.769051 27 C 2.677763 3.689380 3.710893 4.975786 5.000843 28 H 5.675873 3.867905 3.384779 3.388688 2.144661 29 H 2.923196 2.165919 1.081228 3.401404 2.127683 30 H 2.907016 2.135080 3.383565 1.079747 3.860469 31 H 3.633665 4.742888 5.101576 5.695632 6.281502 32 H 3.132406 4.733310 5.292166 5.738236 6.632948 33 H 3.016566 3.489991 3.227010 4.754359 4.365809 34 H 2.360625 2.930769 3.687176 3.503176 4.718910 35 H 2.396510 3.715564 4.768556 4.189214 5.942495 36 H 4.916385 3.391304 2.138916 3.863301 1.082192 37 H 4.927718 3.382792 3.856630 2.133648 3.386231 38 H 3.660696 4.699505 4.574156 6.022005 5.818523 39 O 4.236819 5.037638 6.340606 4.796349 7.239121 40 H 5.193274 5.925012 7.221733 5.578283 8.057766 41 O 5.196746 5.738214 7.132701 5.120480 7.870346 42 H 5.172871 5.871595 7.249095 5.384528 8.060902 6 7 8 9 10 6 C 0.000000 7 C 1.386736 0.000000 8 O 4.204186 5.311401 0.000000 9 Si 4.901557 6.156676 1.573955 0.000000 10 H 4.601322 5.297351 2.247839 3.159821 0.000000 11 C 5.050657 5.605065 2.782841 4.307983 2.758187 12 C 5.346532 5.442512 4.273203 5.570319 2.571407 13 C 4.241362 5.571840 2.902080 1.886589 4.225757 14 C 4.472503 5.840409 3.768155 2.882589 5.422180 15 C 4.131702 5.306478 3.680421 2.861469 4.301884 16 C 4.605841 5.867682 4.982051 4.183201 6.424043 17 C 4.274437 5.334003 4.915776 4.168992 5.506315 18 C 4.509512 5.619256 5.461969 4.697878 6.461257 19 H 4.996005 6.374147 3.817712 2.999163 5.775331 20 H 4.434353 5.469268 3.659482 2.963689 3.719581 21 H 5.201937 6.413257 5.779377 5.029385 7.372857 22 H 4.667648 5.517190 5.675182 5.006994 5.900002 23 H 5.046697 6.001115 6.503669 5.780640 7.427585 24 H 6.159182 6.359326 4.499114 5.626674 2.558013 25 H 5.253104 5.120160 4.955829 6.174415 3.134805 26 C 6.225485 6.532572 4.219556 5.681832 3.608272 27 C 5.996514 6.012288 4.890677 6.353772 3.714086 28 H 2.146031 1.082659 6.289940 7.035187 6.353060 29 H 3.855111 3.374304 5.081942 6.378608 3.966173 30 H 2.156069 3.393539 2.095114 2.806578 3.091450 31 H 6.775017 7.034090 4.918555 6.399711 4.626031 32 H 6.993910 7.382966 4.448847 5.750720 3.669009 33 H 5.587509 5.432837 5.198704 6.723843 4.264882 34 H 4.581799 5.102164 3.039228 4.592189 3.476197 35 H 5.492874 6.251918 2.338332 3.705965 2.851966 36 H 3.384566 2.148212 6.472602 7.568612 5.834495 37 H 1.082525 2.149067 4.550441 4.965745 5.293196 38 H 7.009895 6.928941 5.876128 7.293177 4.534908 39 O 5.934316 7.063803 2.659777 1.665201 3.070803 40 H 6.626122 7.796195 3.512524 2.246288 4.006161 41 O 6.114350 7.431305 2.731800 1.662058 4.615134 42 H 6.444887 7.714669 2.803866 2.231224 4.743095 11 12 13 14 15 11 C 0.000000 12 C 2.694535 0.000000 13 C 5.604717 6.557134 0.000000 14 C 6.358304 7.602467 1.397857 0.000000 15 C 6.176659 6.559895 1.398467 2.388848 0.000000 16 C 7.460444 8.495075 2.432246 1.390039 2.767145 17 C 7.305171 7.571177 2.433962 2.770419 1.389196 18 C 7.883717 8.481598 2.814939 2.406863 2.404422 19 H 6.302134 7.897291 2.145446 1.084463 3.374479 20 H 5.966597 5.990771 2.147596 3.375834 1.085494 21 H 8.166778 9.368992 3.410000 2.148530 3.850649 22 H 7.909821 7.827400 3.411400 3.853904 2.148012 23 H 8.843745 9.343821 3.898133 3.389968 3.387702 24 H 3.151393 1.093305 6.771759 7.926021 6.751681 25 H 3.644052 1.087331 6.913829 7.965304 6.715562 26 C 1.533479 2.443768 7.048211 7.869359 7.516217 27 C 2.481727 1.531708 7.473486 8.371054 7.681396 28 H 6.649230 6.475204 6.248981 6.355905 5.917933 29 H 3.947822 2.594741 6.714571 7.493791 6.534451 30 H 3.725569 4.633358 2.675360 3.247202 3.050629 31 H 2.173284 3.416623 7.767267 8.459611 8.341532 32 H 2.156823 2.758636 7.288482 8.206745 7.755420 33 H 2.812342 2.167979 7.655578 8.429552 7.858614 34 H 1.091776 3.346490 5.655626 6.202177 6.296694 35 H 1.084954 3.500404 5.232063 5.968697 5.975175 36 H 5.908797 5.010074 7.322571 7.795304 6.980732 37 H 5.798730 6.328534 3.961913 3.895146 3.897478 38 H 3.445762 2.180741 8.470956 9.414001 8.633037 39 O 4.950155 5.610452 2.840109 4.084375 3.210408 40 H 5.879158 6.540712 3.061549 4.193950 3.386817 41 O 5.149387 6.885385 2.782397 3.140311 4.040789 42 H 4.795340 6.798155 3.596015 3.889608 4.865684 16 17 18 19 20 16 C 0.000000 17 C 2.400789 0.000000 18 C 1.388923 1.388811 0.000000 19 H 2.142557 3.854818 3.385790 0.000000 20 H 3.852590 2.140185 3.383291 4.275917 0.000000 21 H 1.083524 3.383431 2.145564 2.466364 4.936093 22 H 3.384162 1.083501 2.146597 4.938300 2.462624 23 H 2.148641 2.148157 1.083194 4.280720 4.277896 24 H 8.887163 7.852010 8.855115 8.225730 6.063915 25 H 8.717933 7.586799 8.547339 8.374946 6.102788 26 C 8.962017 8.651594 9.316956 7.827009 7.175387 27 C 9.319020 8.701211 9.469660 8.501758 7.238973 28 H 6.162411 5.707661 5.833685 6.910511 6.169526 29 H 8.038385 7.147597 7.878262 7.906908 6.193613 30 H 4.002634 3.844456 4.260109 3.627029 3.303319 31 H 9.554913 9.449541 10.009479 8.308684 8.088535 32 H 9.372734 8.977763 9.721481 8.158371 7.322781 33 H 9.279802 8.761385 9.432458 8.558052 7.518121 34 H 7.220876 7.302344 7.719539 6.082884 6.250341 35 H 7.187184 7.192317 7.729398 5.801327 5.810774 36 H 7.941044 7.138929 7.623932 8.304473 6.880145 37 H 3.788309 3.791486 3.733866 4.442375 4.441335 38 H 10.371063 9.663621 10.485807 9.549776 8.118147 39 O 5.226010 4.572441 5.427921 4.389312 2.805725 40 H 5.264403 4.644273 5.454107 4.499541 3.053452 41 O 4.507905 5.179117 5.371380 2.726980 4.362049 42 H 5.264618 6.025474 6.193510 3.327171 5.136026 21 22 23 24 25 21 H 0.000000 22 H 4.280295 0.000000 23 H 2.474138 2.475203 0.000000 24 H 9.810738 8.081709 9.755641 0.000000 25 H 9.608367 7.706728 9.327894 1.752758 0.000000 26 C 9.686789 9.166975 10.262778 2.763253 3.433694 27 C 10.097144 9.058071 10.340364 2.159192 2.223416 28 H 6.587020 5.808076 6.027841 7.399924 6.085762 29 H 8.799705 7.298653 8.534451 3.611473 2.064361 30 H 4.779392 4.539446 5.158039 5.205763 4.930413 31 H 10.197471 10.017989 10.943501 3.795183 4.316400 32 H 10.142461 9.481378 10.708087 2.630640 3.804227 33 H 9.993626 9.118116 10.241610 3.061662 2.515017 34 H 7.824601 7.955430 8.628118 4.024025 4.129070 35 H 7.878383 7.884265 8.742264 3.706539 4.494189 36 H 8.540278 7.164253 8.005907 5.996705 4.396035 37 H 4.271205 4.273823 4.182769 7.088468 6.283235 38 H 11.166983 9.968547 11.352754 2.455813 2.654397 39 O 6.173285 5.165498 6.474372 5.367851 6.169606 40 H 6.180874 5.219653 6.465866 6.249480 7.073682 41 O 5.100459 6.131641 6.418349 6.907827 7.607910 42 H 5.781505 6.980387 7.236376 6.821530 7.616377 26 27 28 29 30 26 C 0.000000 27 C 1.531247 0.000000 28 H 7.562070 7.008123 0.000000 29 H 4.143178 3.067580 4.263302 0.000000 30 H 5.141917 5.345500 4.290569 4.287591 0.000000 31 H 1.089427 2.186026 8.012687 4.754764 5.789383 32 H 1.092256 2.152893 8.437954 4.925166 5.700101 33 H 2.162061 1.093717 6.361521 2.555965 5.281077 34 H 2.195517 2.957965 6.085910 3.874062 3.510169 35 H 2.232394 3.425200 7.288921 4.923051 3.819779 36 H 6.354898 5.405324 2.475042 2.438026 4.942526 37 H 7.081635 6.981939 2.480620 4.937631 2.474576 38 H 2.186574 1.089771 7.892591 3.770700 6.408955 39 O 6.061645 6.613302 7.973986 6.829833 3.974091 40 H 6.984022 7.559851 8.654987 7.739846 4.715061 41 O 6.503272 7.445188 8.251276 7.786373 4.058776 42 H 6.083284 7.174896 8.570574 7.832216 4.367855 31 32 33 34 35 31 H 0.000000 32 H 1.759301 0.000000 33 H 2.466777 3.052367 0.000000 34 H 2.429428 3.054796 2.879484 0.000000 35 H 2.752273 2.435063 3.872271 1.755101 0.000000 36 H 6.802167 7.238788 4.668297 5.502193 6.807577 37 H 7.601074 7.820565 6.595081 5.292446 6.096051 38 H 2.610471 2.453607 1.761620 3.966881 4.290602 39 O 6.926766 5.877352 7.186759 5.528786 4.362044 40 H 7.832438 6.751461 8.145880 6.439918 5.234848 41 O 7.041787 6.502717 7.819460 5.340972 4.310480 42 H 6.513982 6.057132 7.562170 4.977643 3.858320 36 37 38 39 40 36 H 0.000000 37 H 4.285016 0.000000 38 H 6.084342 8.017369 0.000000 39 O 8.248158 6.108034 7.406916 0.000000 40 H 9.070884 6.686461 8.332631 0.959966 0.000000 41 O 8.944786 6.013895 8.364747 2.689778 2.830210 42 H 9.117502 6.425275 8.065495 3.237043 3.492632 41 42 41 O 0.000000 42 H 0.959521 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3646566 0.1931114 0.1415459 Leave Link 202 at Thu Mar 1 06:12:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1992.7894758807 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030683540 Hartrees. Nuclear repulsion after empirical dispersion term = 1992.7864075267 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3605 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.49% GePol: Cavity surface area = 399.581 Ang**2 GePol: Cavity volume = 503.260 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153518391 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1992.7710556876 Hartrees. Leave Link 301 at Thu Mar 1 06:12:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43977 LenP2D= 94706. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:12:35 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:12:36 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000019 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000000 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46418092031 Leave Link 401 at Thu Mar 1 06:12:44 2018, MaxMem= 3087007744 cpu: 96.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38988075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 1919 405. Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-12 for 1498 1383. E= -1478.98607620408 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98607620408 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.03D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -1478.98610037921 Delta-E= -0.000024175131 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98610037921 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-07 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-01 0.106D+01 Coeff: -0.598D-01 0.106D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=2.21D-04 DE=-2.42D-05 OVMax= 5.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 1.12D+00 E= -1478.98610142117 Delta-E= -0.000001041959 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98610142117 IErMin= 3 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 7.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-01 0.534D+00 0.526D+00 Coeff: -0.596D-01 0.534D+00 0.526D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.05D-04 DE=-1.04D-06 OVMax= 2.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.15D+00 8.73D-01 E= -1478.98610201462 Delta-E= -0.000000593453 Rises=F Damp=F DIIS: error= 4.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98610201462 IErMin= 4 ErrMin= 4.65D-06 ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-02-0.194D-01 0.167D+00 0.860D+00 Coeff: -0.809D-02-0.194D-01 0.167D+00 0.860D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.87D-07 MaxDP=3.80D-05 DE=-5.93D-07 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.15D+00 9.90D-01 1.06D+00 E= -1478.98610207299 Delta-E= -0.000000058368 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98610207299 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 4.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.708D-01 0.361D-02 0.364D+00 0.699D+00 Coeff: 0.339D-02-0.708D-01 0.361D-02 0.364D+00 0.699D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=3.09D-05 DE=-5.84D-08 OVMax= 4.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.15D+00 1.04D+00 1.21D+00 9.41D-01 E= -1478.98610208334 Delta-E= -0.000000010345 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98610208334 IErMin= 6 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.229D-01-0.236D-01 0.106D-01 0.256D+00 0.777D+00 Coeff: 0.235D-02-0.229D-01-0.236D-01 0.106D-01 0.256D+00 0.777D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=6.34D-06 DE=-1.03D-08 OVMax= 1.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.15D+00 1.05D+00 1.25D+00 1.06D+00 CP: 9.90D-01 E= -1478.98610208462 Delta-E= -0.000000001279 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98610208462 IErMin= 7 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03 0.165D-02-0.115D-01-0.550D-01 0.342D-02 0.340D+00 Coeff-Com: 0.721D+00 Coeff: 0.506D-03 0.165D-02-0.115D-01-0.550D-01 0.342D-02 0.340D+00 Coeff: 0.721D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=5.50D-06 DE=-1.28D-09 OVMax= 6.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.15D+00 1.05D+00 1.27D+00 1.09D+00 CP: 1.14D+00 9.99D-01 E= -1478.98610208495 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98610208495 IErMin= 8 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04 0.420D-02-0.198D-02-0.273D-01-0.344D-01 0.498D-01 Coeff-Com: 0.335D+00 0.675D+00 Coeff: -0.892D-04 0.420D-02-0.198D-02-0.273D-01-0.344D-01 0.498D-01 Coeff: 0.335D+00 0.675D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=6.24D-07 DE=-3.31D-10 OVMax= 2.07D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.01D-09 CP: 1.00D+00 1.15D+00 1.05D+00 1.27D+00 1.11D+00 CP: 1.16D+00 1.07D+00 9.03D-01 E= -1478.98610208479 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98610208495 IErMin= 9 ErrMin= 4.44D-08 ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-04 0.171D-02 0.127D-03-0.700D-02-0.154D-01-0.982D-02 Coeff-Com: 0.723D-01 0.287D+00 0.671D+00 Coeff: -0.850D-04 0.171D-02 0.127D-03-0.700D-02-0.154D-01-0.982D-02 Coeff: 0.723D-01 0.287D+00 0.671D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=4.35D-07 DE= 1.60D-10 OVMax= 4.31D-07 Error on total polarization charges = 0.00878 SCF Done: E(RM062X) = -1478.98610208 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0036 KE= 1.473678711750D+03 PE=-7.465757612919D+03 EE= 2.520321743396D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.63 (included in total energy above) Leave Link 502 at Thu Mar 1 06:29:43 2018, MaxMem= 3087007744 cpu: 12161.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:29:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54691120D+02 Leave Link 801 at Thu Mar 1 06:29:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:29:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:29:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:29:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:29:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43977 LenP2D= 94706. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 06:30:06 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:30:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:34:33 2018, MaxMem= 3087007744 cpu: 3198.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.70229926D+00-9.14763039D-01 2.09821131D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002404800 0.000844623 -0.000817364 2 6 -0.000545491 0.000060956 -0.000214743 3 6 -0.000363150 0.000066920 -0.000480467 4 6 -0.000318271 -0.000050799 0.000193836 5 6 0.000022644 0.000006593 -0.000465356 6 6 0.000034509 -0.000099846 0.000199713 7 6 0.000219672 -0.000063644 -0.000104655 8 8 0.001120658 0.000047510 0.000725058 9 14 0.001512746 -0.000349730 0.000576552 10 1 0.000033269 0.000082226 -0.000016212 11 6 -0.000587909 0.000435846 -0.000712274 12 6 -0.000643532 0.000049143 0.000105519 13 6 0.000289991 -0.000079412 0.000052953 14 6 0.000178039 -0.000042041 -0.000055487 15 6 0.000183600 -0.000029272 0.000052382 16 6 -0.000005635 0.000032525 -0.000134154 17 6 -0.000007252 0.000042033 -0.000030970 18 6 -0.000092171 0.000065985 -0.000120657 19 1 0.000021749 -0.000006425 -0.000005190 20 1 0.000023041 -0.000005734 0.000011849 21 1 -0.000005945 0.000004718 -0.000017185 22 1 -0.000006311 0.000005599 -0.000001820 23 1 -0.000018661 0.000009244 -0.000015049 24 1 -0.000035351 -0.000030158 -0.000011949 25 1 -0.000069153 0.000032873 -0.000002411 26 6 -0.000155205 -0.000037273 0.000212683 27 6 -0.000509855 -0.000036022 0.000722870 28 1 0.000043524 -0.000008176 -0.000009357 29 1 -0.000040808 0.000007649 -0.000056682 30 1 -0.000040789 -0.000006597 0.000046459 31 1 -0.000024180 -0.000007615 0.000051092 32 1 0.000049177 -0.000027710 0.000011088 33 1 -0.000092389 0.000011524 0.000074533 34 1 -0.000125615 0.000048129 -0.000083237 35 1 0.000003869 0.000058595 -0.000115017 36 1 0.000014892 0.000001107 -0.000062624 37 1 0.000013817 -0.000013526 0.000035757 38 1 -0.000020723 -0.000024685 0.000104917 39 8 0.000994620 -0.000380563 0.000158200 40 1 0.000068747 -0.000016417 0.000007232 41 8 0.001202558 -0.000579361 0.000196142 42 1 0.000082075 -0.000018791 -0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404800 RMS 0.000383404 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:34:33 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 300 Point Number: 54 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.900815 -0.323901 -1.094500 2 6 1.810137 -0.443678 0.707329 3 6 2.989365 -0.534991 1.452155 4 6 0.579788 -0.469652 1.363317 5 6 2.934388 -0.632998 2.834341 6 6 0.535986 -0.555066 2.746928 7 6 1.707851 -0.633364 3.484248 8 8 -0.585690 -0.493733 -1.304400 9 14 -1.888209 0.383736 -1.408453 10 1 1.240441 0.783547 -1.598647 11 6 1.715958 -1.907269 -1.974127 12 6 3.659974 -0.086488 -1.566602 13 6 -2.549557 0.959432 0.262000 14 6 -3.497456 0.222339 0.977672 15 6 -2.021589 2.098135 0.878696 16 6 -3.895895 0.598362 2.255193 17 6 -2.412016 2.483005 2.155139 18 6 -3.350559 1.729706 2.848301 19 1 -3.935144 -0.658107 0.520173 20 1 -1.288734 2.695937 0.345916 21 1 -4.634788 0.011975 2.788309 22 1 -1.986493 3.369870 2.609423 23 1 -3.659676 2.026375 3.843159 24 1 3.637016 0.543171 -2.460088 25 1 4.258311 0.436690 -0.824601 26 6 3.027699 -2.138096 -2.734135 27 6 4.161289 -1.485333 -1.938151 28 1 1.668366 -0.698863 4.564202 29 1 3.957916 -0.535482 0.971569 30 1 -0.323899 -0.434275 0.773443 31 1 3.200849 -3.202092 -2.891567 32 1 2.962947 -1.667016 -3.717453 33 1 4.361726 -2.067446 -1.034168 34 1 1.547693 -2.655701 -1.197267 35 1 0.817947 -1.860289 -2.581163 36 1 3.853310 -0.703925 3.401519 37 1 -0.426287 -0.558254 3.242790 38 1 5.087152 -1.438124 -2.510993 39 8 -1.586487 1.767150 -2.284824 40 1 -2.361094 2.297609 -2.485153 41 8 -3.199314 -0.376667 -2.090529 42 1 -2.971914 -1.138222 -2.628119 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.01322 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. Point Number 55 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:34:34 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.896355 -0.322372 -1.096004 2 6 0 1.807511 -0.443395 0.706298 3 6 0 2.987631 -0.534681 1.449855 4 6 0 0.578263 -0.469893 1.364266 5 6 0 2.934501 -0.632972 2.832118 6 6 0 0.536158 -0.555538 2.747899 7 6 0 1.708904 -0.633667 3.483758 8 8 0 -0.581662 -0.493515 -1.301817 9 14 0 -1.885086 0.383024 -1.407274 10 1 0 1.241941 0.788746 -1.599836 11 6 0 1.713183 -1.905193 -1.977515 12 6 0 3.656849 -0.086253 -1.566092 13 6 0 -2.548166 0.959054 0.262251 14 6 0 -3.496600 0.222135 0.977400 15 6 0 -2.020709 2.097993 0.878946 16 6 0 -3.895920 0.598513 2.254548 17 6 0 -2.412050 2.483203 2.154992 18 6 0 -3.350999 1.730016 2.847721 19 1 0 -3.933901 -0.658478 0.519860 20 1 0 -1.287410 2.695617 0.346578 21 1 0 -4.635132 0.012235 2.787331 22 1 0 -1.986851 3.370192 2.609326 23 1 0 -3.660745 2.026900 3.842317 24 1 0 3.634934 0.541575 -2.460935 25 1 0 4.254389 0.438620 -0.824642 26 6 0 3.026991 -2.138282 -2.733100 27 6 0 4.158845 -1.485478 -1.934718 28 1 0 1.670857 -0.699330 4.563754 29 1 0 3.955644 -0.535065 0.968275 30 1 0 -0.326298 -0.434643 0.776007 31 1 0 3.199565 -3.202659 -2.888646 32 1 0 2.965680 -1.668422 -3.717225 33 1 0 4.356578 -2.066878 -1.029671 34 1 0 1.540492 -2.653426 -1.201443 35 1 0 0.817642 -1.857036 -2.587988 36 1 0 3.854235 -0.703874 3.397989 37 1 0 -0.425548 -0.559010 3.244867 38 1 0 5.086225 -1.439466 -2.505221 39 8 0 -1.582941 1.765805 -2.284266 40 1 0 -2.357219 2.296690 -2.484747 41 8 0 -3.194992 -0.378745 -2.089815 42 1 0 -2.967183 -1.139363 -2.628554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808544 0.000000 3 C 2.778012 1.397817 0.000000 4 C 2.795005 1.394516 2.411758 0.000000 5 C 4.074845 2.413536 1.386772 2.780835 0.000000 6 C 4.084127 2.407706 2.774000 1.386921 2.401070 7 C 4.594155 2.785715 2.404517 2.407783 1.388064 8 O 2.492432 3.121408 4.507021 2.907573 5.428837 9 Si 3.859244 4.334216 5.722651 3.804864 6.498701 10 H 1.384445 2.675125 3.754931 3.287939 4.952601 11 C 1.820972 3.057549 3.905046 3.809938 5.122766 12 C 1.837410 2.951501 3.121679 4.267537 4.490540 13 C 4.820858 4.597387 5.855484 3.609832 6.260863 14 C 5.803400 5.352572 6.545322 4.151274 6.747611 15 C 5.010187 4.598231 5.686860 3.685679 5.985579 16 C 6.754603 6.000981 7.022459 4.685339 6.964538 17 C 6.082974 5.335578 6.225866 4.276447 6.225324 18 C 6.877498 5.993299 6.874672 4.741238 6.715018 19 H 6.059361 5.748463 6.984827 4.594366 7.247215 20 H 4.617971 4.422820 5.470651 3.812726 5.923002 21 H 7.606088 6.785716 7.758510 5.425592 7.597212 22 H 6.514889 5.706325 6.429454 4.782911 6.347808 23 H 7.796631 6.770436 7.515749 5.508530 7.182805 24 H 2.373204 3.786951 4.107505 4.999846 5.466862 25 H 2.492603 3.018102 2.779447 4.373856 4.032656 26 C 2.693687 4.023584 4.479977 5.056500 5.765949 27 C 2.678641 3.686417 3.705548 4.973457 4.994848 28 H 5.676778 3.868352 3.384874 3.388677 2.144705 29 H 2.923552 2.165990 1.081189 3.401141 2.127495 30 H 2.908129 2.134966 3.383224 1.079594 3.860018 31 H 3.634278 4.740778 5.097608 5.694427 6.276997 32 H 3.134662 4.733878 5.290043 5.740886 6.630763 33 H 3.016687 3.485259 3.220201 4.749417 4.357959 34 H 2.360417 2.931725 3.689535 3.503793 4.721770 35 H 2.396838 3.718944 4.770917 4.195447 5.946173 36 H 4.916788 3.391479 2.138892 3.863001 1.082196 37 H 4.928528 3.382936 3.856482 2.133598 3.386113 38 H 3.661839 4.696380 4.567862 6.019529 5.810985 39 O 4.228233 5.031819 6.334511 4.793843 7.234556 40 H 5.184687 5.919105 7.215620 5.575476 8.053215 41 O 5.187740 5.731271 7.125896 5.116291 7.865160 42 H 5.164318 5.865434 7.242849 5.381541 8.056379 6 7 8 9 10 6 C 0.000000 7 C 1.386696 0.000000 8 O 4.201615 5.307359 0.000000 9 Si 4.899876 6.154073 1.574280 0.000000 10 H 4.605218 5.299456 2.249119 3.159112 0.000000 11 C 5.053365 5.607343 2.777718 4.302168 2.760800 12 C 5.345041 5.440142 4.266225 5.564035 2.568763 13 C 4.240930 5.571132 2.902310 1.886478 4.226261 14 C 4.472424 5.840505 3.768800 2.882627 5.423741 15 C 4.131801 5.306319 3.680013 2.861174 4.301554 16 C 4.606358 5.868839 4.982425 4.183160 6.425735 17 C 4.275210 5.335050 4.915354 4.168715 5.506503 18 C 4.510400 5.620868 5.461867 4.697688 6.462341 19 H 4.995615 6.373895 3.818799 2.999369 5.777275 20 H 4.434157 5.468448 3.658668 2.963326 3.717836 21 H 5.202514 6.414747 5.779925 5.029409 7.374971 22 H 4.668632 5.518525 5.674489 5.006656 5.899662 23 H 5.047844 6.003358 6.503488 5.780442 7.428754 24 H 6.159384 6.358471 4.493845 5.621917 2.555190 25 H 5.251347 5.117773 4.948127 6.167309 3.130232 26 C 6.225004 6.530738 4.216184 5.678318 3.610842 27 C 5.992959 6.007301 4.884359 6.348117 3.713834 28 H 2.146054 1.082660 6.286583 7.033449 6.355170 29 H 3.854915 3.374199 5.073676 6.371833 3.963818 30 H 2.155645 3.393166 2.094285 2.804481 3.098497 31 H 6.772860 7.030599 4.914790 6.395722 4.628675 32 H 6.995635 7.382706 4.449520 5.751020 3.673184 33 H 5.581201 5.425433 5.189966 6.715875 4.263876 34 H 4.583353 5.104791 3.029658 4.582247 3.477988 35 H 5.499529 6.257561 2.339119 3.703605 2.855982 36 H 3.384414 2.148193 6.466035 7.563842 5.833545 37 H 1.082528 2.149076 4.549835 4.965894 5.297935 38 H 7.005692 6.922679 5.870941 7.288768 4.534663 39 O 5.933119 7.061431 2.659378 1.665079 3.066439 40 H 6.624757 7.793804 3.512431 2.246324 4.001364 41 O 6.111973 7.428182 2.731960 1.661929 4.614053 42 H 6.443640 7.712449 2.805006 2.231618 4.742635 11 12 13 14 15 11 C 0.000000 12 C 2.693631 0.000000 13 C 5.601746 6.552688 0.000000 14 C 6.356012 7.598440 1.397861 0.000000 15 C 6.174691 6.556204 1.398466 2.388889 0.000000 16 C 7.459285 8.491791 2.432216 1.390044 2.767153 17 C 7.304326 7.568363 2.433933 2.770451 1.389183 18 C 7.883120 8.478828 2.814885 2.406866 2.404404 19 H 6.299264 7.892916 2.145467 1.084460 3.374519 20 H 5.964262 5.986886 2.147619 3.375881 1.085494 21 H 8.165867 9.365839 3.409974 2.148526 3.850653 22 H 7.909428 7.825119 3.411367 3.853931 2.147988 23 H 8.843693 9.341493 3.898077 3.389966 3.387675 24 H 3.148570 1.093339 6.769103 7.923570 6.750076 25 H 3.644215 1.087333 6.908469 7.960657 6.710632 26 C 1.533405 2.443245 7.046133 7.867441 7.514797 27 C 2.481785 1.531572 7.469030 8.366733 7.677555 28 H 6.651624 6.472638 6.249266 6.357173 5.918656 29 H 3.947602 2.591086 6.710470 7.490620 6.531292 30 H 3.728791 4.633817 2.672645 3.243876 3.048913 31 H 2.173226 3.416174 7.764304 8.456604 8.339240 32 H 2.156711 2.758322 7.289880 8.208214 7.757237 33 H 2.812844 2.168004 7.648583 8.422608 7.852309 34 H 1.091770 3.346986 5.648853 6.195846 6.291753 35 H 1.084892 3.498720 5.232866 5.970564 5.976464 36 H 5.909595 5.006248 7.320446 7.794327 6.979327 37 H 5.801694 6.327306 3.963083 3.896531 3.898947 38 H 3.445692 2.180886 8.467333 9.410338 8.629873 39 O 4.943153 5.603686 2.840291 4.084541 3.210591 40 H 5.872076 6.533862 3.061328 4.193856 3.386317 41 O 5.141287 6.878049 2.782140 3.140037 4.040633 42 H 4.787084 6.790851 3.596621 3.890613 4.866091 16 17 18 19 20 16 C 0.000000 17 C 2.400799 0.000000 18 C 1.388917 1.388809 0.000000 19 H 2.142571 3.854847 3.385796 0.000000 20 H 3.852598 2.140163 3.383268 4.275967 0.000000 21 H 1.083520 3.383434 2.145557 2.466376 4.936097 22 H 3.384171 1.083495 2.146604 4.938325 2.462579 23 H 2.148630 2.148143 1.083192 4.280724 4.277861 24 H 8.885537 7.851287 8.854235 8.222683 6.062301 25 H 8.714041 7.582872 8.543763 8.370149 6.097321 26 C 8.960657 8.650707 9.316010 7.824677 7.173915 27 C 9.315159 8.697863 9.466197 8.497141 7.235161 28 H 6.164887 5.709710 5.836568 6.911444 6.169407 29 H 8.036576 7.146032 7.877179 7.903241 6.189785 30 H 3.999461 3.842628 4.257530 3.623604 3.302525 31 H 9.552343 9.447621 10.007351 8.305245 8.086364 32 H 9.374572 8.979916 9.723596 8.159478 7.324486 33 H 9.273302 8.755550 9.426416 8.550829 7.511992 34 H 7.216201 7.298850 7.716021 6.075498 6.245451 35 H 7.190100 7.194751 7.732493 5.802794 5.811159 36 H 7.941573 7.139247 7.625091 8.303057 6.877803 37 H 3.789996 3.793294 3.735723 4.443433 4.442464 38 H 10.367627 9.660697 10.482670 9.545875 8.115103 39 O 5.226210 4.572646 5.428130 4.389451 2.805927 40 H 5.264249 4.643810 5.453800 4.499623 3.052873 41 O 4.507751 5.179009 5.371264 2.726654 4.361947 42 H 5.265686 6.026066 6.194372 3.328409 5.136158 21 22 23 24 25 21 H 0.000000 22 H 4.280298 0.000000 23 H 2.474126 2.475201 0.000000 24 H 9.809102 8.081651 9.755209 0.000000 25 H 9.604776 7.703202 9.324832 1.752648 0.000000 26 C 9.685454 9.166428 10.262098 2.761394 3.433531 27 C 10.093311 9.055133 10.337162 2.158779 2.223409 28 H 6.589955 5.810304 6.031482 7.398898 6.083123 29 H 8.798292 7.297762 8.534235 3.608529 2.062004 30 H 4.776104 4.538200 5.155578 5.207893 4.930249 31 H 10.194839 10.016435 10.941573 3.793648 4.316443 32 H 10.144269 9.483693 10.710349 2.628735 3.803607 33 H 9.987145 9.112800 10.235857 3.061586 2.515949 34 H 7.820128 7.952866 8.625418 4.022566 4.131339 35 H 7.881686 7.886771 8.745841 3.702244 4.493401 36 H 8.541374 7.165075 8.008089 5.993848 4.392725 37 H 4.272734 4.275536 4.184540 7.089074 6.281559 38 H 11.163482 9.965933 11.349733 2.456162 2.653960 39 O 6.173489 5.165698 6.474601 5.362478 6.161683 40 H 6.180811 5.219114 6.465579 6.243948 7.065531 41 O 5.100336 6.131562 6.418275 6.901638 7.600133 42 H 5.782737 6.980868 7.237294 6.814806 7.608891 26 27 28 29 30 26 C 0.000000 27 C 1.531229 0.000000 28 H 7.560011 7.002732 0.000000 29 H 4.139188 3.061362 4.263181 0.000000 30 H 5.144003 5.344978 4.290189 4.287433 0.000000 31 H 1.089438 2.186072 8.008863 4.750111 5.789931 32 H 1.092259 2.152776 8.437435 4.921222 5.705126 33 H 2.162075 1.093725 6.353715 2.549311 5.277689 34 H 2.195684 2.959319 6.088759 3.876608 3.509731 35 H 2.231901 3.424683 7.294908 4.923583 3.827305 36 H 6.350756 5.398282 2.475110 2.437682 4.942078 37 H 7.081682 6.978761 2.480740 4.937438 2.473983 38 H 2.186485 1.089783 7.885617 3.763154 6.408708 39 O 6.057625 6.607657 7.972420 6.822679 3.973209 40 H 6.979998 7.554231 8.653490 7.732686 4.713526 41 O 6.497912 7.438268 8.249197 7.778685 4.055300 42 H 6.077737 7.168087 8.569384 7.824825 4.365998 31 32 33 34 35 31 H 0.000000 32 H 1.759297 0.000000 33 H 2.466671 3.052263 0.000000 34 H 2.429163 3.054595 2.881646 0.000000 35 H 2.752209 2.434095 3.872526 1.754781 0.000000 36 H 6.796639 7.235064 4.659861 5.505355 6.810477 37 H 7.599363 7.823167 6.588936 5.293540 6.103490 38 H 2.610623 2.453179 1.761613 3.968093 4.289758 39 O 6.922664 5.876839 7.179231 5.518872 4.356607 40 H 7.828398 6.750879 8.138368 6.429827 5.229134 41 O 7.035835 6.501200 7.810244 5.328057 4.305200 42 H 6.507965 6.055077 7.553422 4.964692 3.852479 36 37 38 39 40 36 H 0.000000 37 H 4.284972 0.000000 38 H 6.075096 8.013637 0.000000 39 O 8.243193 6.108653 7.402727 0.000000 40 H 9.065987 6.686916 8.328514 0.959967 0.000000 41 O 8.939424 6.013414 8.359201 2.689910 2.831217 42 H 9.112662 6.426025 8.059941 3.236458 3.492735 41 42 41 O 0.000000 42 H 0.959519 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3649070 0.1933030 0.1416843 Leave Link 202 at Thu Mar 1 06:34:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1993.3934443920 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030692920 Hartrees. Nuclear repulsion after empirical dispersion term = 1993.3903750999 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3606 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.60% GePol: Cavity surface area = 399.416 Ang**2 GePol: Cavity volume = 503.102 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153484387 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1993.3750266612 Hartrees. Leave Link 301 at Thu Mar 1 06:34:35 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43985 LenP2D= 94729. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:34:37 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:34:38 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000017 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000000 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46406803735 Leave Link 401 at Thu Mar 1 06:34:46 2018, MaxMem= 3087007744 cpu: 98.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 39009708. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 6.86D-15 for 2409 681. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-14 for 1365 1338. E= -1478.98619232718 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98619232718 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=8.01D-04 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 E= -1478.98621664694 Delta-E= -0.000024319756 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98621664694 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-01 0.106D+01 Coeff: -0.587D-01 0.106D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=2.23D-04 DE=-2.43D-05 OVMax= 5.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.13D+00 E= -1478.98621771989 Delta-E= -0.000001072957 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98621771989 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 7.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-01 0.533D+00 0.526D+00 Coeff: -0.593D-01 0.533D+00 0.526D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.07D-04 DE=-1.07D-06 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.15D+00 8.83D-01 E= -1478.98621832518 Delta-E= -0.000000605286 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98621832518 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-02-0.231D-01 0.166D+00 0.865D+00 Coeff: -0.794D-02-0.231D-01 0.166D+00 0.865D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=4.05D-05 DE=-6.05D-07 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 1.00D+00 1.15D+00 1.00D+00 1.07D+00 E= -1478.98621838722 Delta-E= -0.000000062043 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98621838722 IErMin= 5 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-02-0.735D-01 0.806D-03 0.364D+00 0.705D+00 Coeff: 0.360D-02-0.735D-01 0.806D-03 0.364D+00 0.705D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=3.26D-05 DE=-6.20D-08 OVMax= 4.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.16D+00 1.05D+00 1.23D+00 9.43D-01 E= -1478.98621839824 Delta-E= -0.000000011019 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98621839824 IErMin= 6 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 9.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.233D-01-0.252D-01 0.742D-02 0.259D+00 0.779D+00 Coeff: 0.243D-02-0.233D-01-0.252D-01 0.742D-02 0.259D+00 0.779D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=6.75D-06 DE=-1.10D-08 OVMax= 1.84D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.16D+00 1.06D+00 1.26D+00 1.07D+00 CP: 9.89D-01 E= -1478.98621839965 Delta-E= -0.000000001412 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98621839965 IErMin= 7 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03 0.183D-02-0.118D-01-0.558D-01 0.495D-02 0.342D+00 Coeff-Com: 0.719D+00 Coeff: 0.517D-03 0.183D-02-0.118D-01-0.558D-01 0.495D-02 0.342D+00 Coeff: 0.719D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=5.61D-06 DE=-1.41D-09 OVMax= 7.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 1.16D+00 1.06D+00 1.29D+00 1.10D+00 CP: 1.14D+00 9.94D-01 E= -1478.98621840002 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98621840002 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.429D-02-0.195D-02-0.272D-01-0.336D-01 0.517D-01 Coeff-Com: 0.333D+00 0.674D+00 Coeff: -0.899D-04 0.429D-02-0.195D-02-0.272D-01-0.336D-01 0.517D-01 Coeff: 0.333D+00 0.674D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=6.36D-07 DE=-3.69D-10 OVMax= 2.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 1.16D+00 1.06D+00 1.29D+00 1.11D+00 CP: 1.16D+00 1.07D+00 9.02D-01 E= -1478.98621840009 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98621840009 IErMin= 9 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.174D-02 0.162D-03-0.695D-02-0.153D-01-0.910D-02 Coeff-Com: 0.725D-01 0.288D+00 0.669D+00 Coeff: -0.866D-04 0.174D-02 0.162D-03-0.695D-02-0.153D-01-0.910D-02 Coeff: 0.725D-01 0.288D+00 0.669D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=4.50D-07 DE=-7.32D-11 OVMax= 4.49D-07 Error on total polarization charges = 0.00878 SCF Done: E(RM062X) = -1478.98621840 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0036 KE= 1.473677032645D+03 PE=-7.466959632828D+03 EE= 2.520921355122D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.63 (included in total energy above) Leave Link 502 at Thu Mar 1 06:51:43 2018, MaxMem= 3087007744 cpu: 12139.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 06:51:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55128183D+02 Leave Link 801 at Thu Mar 1 06:51:44 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 06:51:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 06:51:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 06:51:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 06:51:44 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43985 LenP2D= 94729. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 06:52:07 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 06:52:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 06:56:33 2018, MaxMem= 3087007744 cpu: 3195.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.67201664D+00-9.08458876D-01 2.05765709D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002516366 0.000844558 -0.000839250 2 6 -0.000562557 0.000059031 -0.000217771 3 6 -0.000374484 0.000063930 -0.000492612 4 6 -0.000326484 -0.000051458 0.000204986 5 6 0.000024364 0.000004206 -0.000477070 6 6 0.000037781 -0.000100003 0.000210852 7 6 0.000228656 -0.000064816 -0.000104143 8 8 0.001174189 0.000072019 0.000734615 9 14 0.001562244 -0.000344098 0.000587086 10 1 0.000034632 0.000083661 -0.000016801 11 6 -0.000591712 0.000429896 -0.000722527 12 6 -0.000674410 0.000053362 0.000105861 13 6 0.000300328 -0.000082077 0.000053679 14 6 0.000184520 -0.000043965 -0.000059107 15 6 0.000189764 -0.000030241 0.000053829 16 6 -0.000004414 0.000031691 -0.000139765 17 6 -0.000006871 0.000041936 -0.000031848 18 6 -0.000093845 0.000065593 -0.000124770 19 1 0.000022490 -0.000006641 -0.000005535 20 1 0.000023762 -0.000005843 0.000012271 21 1 -0.000006005 0.000004658 -0.000017887 22 1 -0.000006456 0.000005616 -0.000001828 23 1 -0.000019091 0.000009215 -0.000015500 24 1 -0.000038188 -0.000030404 -0.000012453 25 1 -0.000072291 0.000034381 -0.000002934 26 6 -0.000154445 -0.000041679 0.000220310 27 6 -0.000522359 -0.000024843 0.000733788 28 1 0.000045091 -0.000008233 -0.000009328 29 1 -0.000042143 0.000007482 -0.000058161 30 1 -0.000042099 -0.000006428 0.000048680 31 1 -0.000023509 -0.000008022 0.000052585 32 1 0.000049785 -0.000028819 0.000011294 33 1 -0.000093234 0.000012475 0.000075896 34 1 -0.000126404 0.000047395 -0.000083692 35 1 0.000004526 0.000056762 -0.000117048 36 1 0.000015449 0.000000874 -0.000064379 37 1 0.000014306 -0.000013395 0.000037305 38 1 -0.000021286 -0.000023239 0.000106050 39 8 0.001008652 -0.000381213 0.000158446 40 1 0.000069337 -0.000016627 0.000007413 41 8 0.001244294 -0.000598586 0.000206622 42 1 0.000084481 -0.000018107 -0.000007157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516366 RMS 0.000395815 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 06:56:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 300 Point Number: 55 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.896355 -0.322372 -1.096004 2 6 1.807511 -0.443395 0.706298 3 6 2.987631 -0.534681 1.449855 4 6 0.578263 -0.469893 1.364266 5 6 2.934501 -0.632972 2.832118 6 6 0.536158 -0.555538 2.747899 7 6 1.708904 -0.633667 3.483758 8 8 -0.581662 -0.493515 -1.301817 9 14 -1.885086 0.383024 -1.407274 10 1 1.241941 0.788746 -1.599836 11 6 1.713183 -1.905193 -1.977515 12 6 3.656849 -0.086253 -1.566092 13 6 -2.548166 0.959054 0.262251 14 6 -3.496600 0.222135 0.977400 15 6 -2.020709 2.097993 0.878946 16 6 -3.895920 0.598513 2.254548 17 6 -2.412050 2.483203 2.154992 18 6 -3.350999 1.730016 2.847721 19 1 -3.933901 -0.658478 0.519860 20 1 -1.287410 2.695617 0.346578 21 1 -4.635132 0.012235 2.787331 22 1 -1.986851 3.370192 2.609326 23 1 -3.660745 2.026900 3.842317 24 1 3.634934 0.541575 -2.460935 25 1 4.254389 0.438620 -0.824642 26 6 3.026991 -2.138282 -2.733100 27 6 4.158845 -1.485478 -1.934718 28 1 1.670857 -0.699330 4.563754 29 1 3.955644 -0.535065 0.968275 30 1 -0.326298 -0.434643 0.776007 31 1 3.199565 -3.202659 -2.888646 32 1 2.965680 -1.668422 -3.717225 33 1 4.356578 -2.066878 -1.029671 34 1 1.540492 -2.653426 -1.201443 35 1 0.817642 -1.857036 -2.587988 36 1 3.854235 -0.703874 3.397989 37 1 -0.425548 -0.559010 3.244867 38 1 5.086225 -1.439466 -2.505221 39 8 -1.582941 1.765805 -2.284266 40 1 -2.357219 2.296690 -2.484747 41 8 -3.194992 -0.378745 -2.089815 42 1 -2.967183 -1.139363 -2.628554 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.12473 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. Point Number 56 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 06:56:34 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.891819 -0.320887 -1.097505 2 6 0 1.804880 -0.443128 0.705282 3 6 0 2.985893 -0.534393 1.447564 4 6 0 0.576743 -0.470130 1.365239 5 6 0 2.934616 -0.632958 2.829905 6 6 0 0.536338 -0.555996 2.748894 7 6 0 1.709966 -0.633966 3.483284 8 8 0 -0.577558 -0.493214 -1.299274 9 14 0 -1.881950 0.382342 -1.406108 10 1 0 1.243460 0.793910 -1.601039 11 6 0 1.710467 -1.903206 -1.980853 12 6 0 3.653667 -0.086007 -1.565595 13 6 0 -2.546766 0.958673 0.262499 14 6 0 -3.495738 0.221928 0.977119 15 6 0 -2.019825 2.097850 0.879195 16 6 0 -3.895938 0.598657 2.253894 17 6 0 -2.412082 2.483396 2.154844 18 6 0 -3.351433 1.730315 2.847139 19 1 0 -3.932650 -0.658852 0.519537 20 1 0 -1.286083 2.695300 0.347244 21 1 0 -4.635469 0.012484 2.786343 22 1 0 -1.987208 3.370506 2.609230 23 1 0 -3.661807 2.027409 3.841474 24 1 0 3.632756 0.540002 -2.461777 25 1 0 4.250402 0.440578 -0.824704 26 6 0 3.026306 -2.138482 -2.732060 27 6 0 4.156413 -1.485568 -1.931331 28 1 0 1.673364 -0.699786 4.563321 29 1 0 3.953366 -0.534672 0.964988 30 1 0 -0.328702 -0.434990 0.778618 31 1 0 3.198349 -3.203229 -2.885728 32 1 0 2.968371 -1.669854 -3.716980 33 1 0 4.351521 -2.066258 -1.025249 34 1 0 1.533459 -2.651224 -1.205555 35 1 0 0.817390 -1.853980 -2.594732 36 1 0 3.855166 -0.703837 3.394461 37 1 0 -0.424797 -0.559738 3.246972 38 1 0 5.085272 -1.440692 -2.499538 39 8 0 -1.579448 1.764497 -2.283723 40 1 0 -2.353418 2.295781 -2.484341 41 8 0 -3.190646 -0.380832 -2.089083 42 1 0 -2.962445 -1.140452 -2.629058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.809016 0.000000 3 C 2.778481 1.397893 0.000000 4 C 2.795855 1.394487 2.411413 0.000000 5 C 4.075459 2.413786 1.386799 2.780526 0.000000 6 C 4.085020 2.407964 2.773850 1.386905 2.400880 7 C 4.595075 2.786167 2.404592 2.407728 1.388047 8 O 2.483592 3.113963 4.499444 2.903890 5.422639 9 Si 3.851116 4.328057 5.716620 3.801611 6.494148 10 H 1.384445 2.676671 3.754256 3.292585 4.952699 11 C 1.821243 3.058768 3.905688 3.812528 5.124009 12 C 1.838039 2.949988 3.118669 4.266709 4.487383 13 C 4.815383 4.593248 5.851832 3.607468 6.258628 14 C 5.798662 5.349089 6.542544 4.149059 6.746341 15 C 5.005855 4.595126 5.684097 3.684146 5.984068 16 C 6.750967 5.998570 7.020938 4.683683 6.964563 17 C 6.079912 5.333717 6.224582 4.275496 6.225315 18 C 6.874542 5.991575 6.873821 4.740101 6.715637 19 H 6.054212 5.744588 6.981616 4.591890 7.245538 20 H 4.613430 4.419499 5.467303 3.811350 5.920744 21 H 7.602689 6.783545 7.757355 5.423984 7.597676 22 H 6.512535 5.705152 6.428798 4.782452 6.348290 23 H 7.794277 6.769337 7.515687 5.507699 7.184262 24 H 2.373443 3.786547 4.105570 5.000564 5.464900 25 H 2.493424 3.017013 2.777184 4.372758 4.029881 26 C 2.694900 4.022614 4.477051 5.056839 5.762852 27 C 2.679577 3.683492 3.700240 4.971169 4.988898 28 H 5.677696 3.868803 3.384972 3.388665 2.144751 29 H 2.923962 2.166061 1.081149 3.400875 2.127305 30 H 2.909221 2.134857 3.382885 1.079440 3.859562 31 H 3.634922 4.738698 5.093646 5.693274 6.272504 32 H 3.136930 4.734445 5.287919 5.743533 6.628574 33 H 3.016899 3.480614 3.213465 4.744577 4.350194 34 H 2.360205 2.932688 3.691826 3.504491 4.724572 35 H 2.397178 3.722329 4.773245 4.201705 5.949810 36 H 4.917229 3.391655 2.138868 3.862695 1.082201 37 H 4.929324 3.383082 3.856335 2.133548 3.385995 38 H 3.663033 4.693291 4.561621 6.017087 5.803509 39 O 4.219672 5.026075 6.328486 4.791414 7.230059 40 H 5.176127 5.913269 7.209576 5.572735 8.048728 41 O 5.178635 5.724302 7.119065 5.112097 7.859952 42 H 5.155697 5.859306 7.236634 5.378623 8.051904 6 7 8 9 10 6 C 0.000000 7 C 1.386655 0.000000 8 O 4.199092 5.303343 0.000000 9 Si 4.898228 6.151496 1.574627 0.000000 10 H 4.609141 5.301585 2.250302 3.158413 0.000000 11 C 5.056091 5.609614 2.772668 4.296455 2.763475 12 C 5.343542 5.437776 4.259110 5.557684 2.566050 13 C 4.240509 5.570434 2.902566 1.886368 4.226787 14 C 4.472359 5.840615 3.769505 2.882675 5.425317 15 C 4.131906 5.306171 3.679602 2.860871 4.301261 16 C 4.606878 5.870002 4.982853 4.183127 6.427445 17 C 4.275977 5.336102 4.914938 4.168434 5.506723 18 C 4.511279 5.622480 5.461795 4.697501 6.463450 19 H 4.995245 6.373660 3.819967 2.999594 5.779228 20 H 4.433968 5.467639 3.657820 2.962950 3.716137 21 H 5.203092 6.416243 5.780539 5.029443 7.377096 22 H 4.669605 5.519862 5.673786 5.006310 5.899358 23 H 5.048974 6.005595 6.503339 5.780246 7.429946 24 H 6.159554 6.357600 4.488396 5.617052 2.552269 25 H 5.249575 5.115391 4.940281 6.160126 3.125578 26 C 6.224553 6.528922 4.212792 5.674829 3.613402 27 C 5.989453 6.002365 4.877986 6.342458 3.713544 28 H 2.146078 1.082660 6.283259 7.031738 6.357301 29 H 3.854719 3.374095 5.065360 6.365055 3.961466 30 H 2.155209 3.392784 2.093551 2.802434 3.105585 31 H 6.770754 7.027141 4.911058 6.391794 4.631321 32 H 6.997356 7.382442 4.450101 5.751283 3.677317 33 H 5.575004 5.418131 5.181253 6.707970 4.262879 34 H 4.584964 5.107416 3.020295 4.572501 3.479865 35 H 5.506187 6.263179 2.340038 3.701406 2.860120 36 H 3.384262 2.148174 6.459454 7.559083 5.832604 37 H 1.082532 2.149086 4.549298 4.966081 5.302702 38 H 7.001538 6.916477 5.865663 7.284314 4.534343 39 O 5.931987 7.059125 2.658981 1.664952 3.062173 40 H 6.623448 7.791473 3.512343 2.246356 3.996669 41 O 6.109592 7.425049 2.732152 1.661799 4.612971 42 H 6.442471 7.710297 2.806230 2.232034 4.742174 11 12 13 14 15 11 C 0.000000 12 C 2.692709 0.000000 13 C 5.598840 6.548180 0.000000 14 C 6.353768 7.594355 1.397864 0.000000 15 C 6.172795 6.552461 1.398465 2.388931 0.000000 16 C 7.458162 8.488451 2.432187 1.390050 2.767161 17 C 7.303539 7.565501 2.433904 2.770484 1.389170 18 C 7.882564 8.476006 2.814833 2.406871 2.404385 19 H 6.296438 7.888481 2.145491 1.084457 3.374561 20 H 5.962014 5.982955 2.147644 3.375928 1.085493 21 H 8.164982 9.362630 3.409947 2.148521 3.850657 22 H 7.909090 7.822795 3.411333 3.853958 2.147962 23 H 8.843673 9.339116 3.898022 3.389966 3.387649 24 H 3.145751 1.093374 6.766347 7.921023 6.748382 25 H 3.644348 1.087337 6.903037 7.955945 6.705637 26 C 1.533329 2.442719 7.044067 7.865533 7.513395 27 C 2.481839 1.531433 7.464570 8.362418 7.673712 28 H 6.654007 6.470080 6.249565 6.358461 5.919392 29 H 3.947336 2.587463 6.706361 7.487439 6.528134 30 H 3.732097 4.634263 2.669922 3.240534 3.047178 31 H 2.173166 3.415719 7.761385 8.453644 8.336991 32 H 2.156598 2.758018 7.291237 8.209636 7.759028 33 H 2.813349 2.168033 7.641654 8.415745 7.846066 34 H 1.091764 3.347425 5.642231 6.189660 6.286948 35 H 1.084831 3.497045 5.233769 5.972487 5.977869 36 H 5.910348 5.002446 7.318323 7.793354 6.977932 37 H 5.804689 6.326064 3.964266 3.897937 3.900418 38 H 3.445616 2.181035 8.463676 9.406657 8.626675 39 O 4.936326 5.596925 2.840475 4.084700 3.210779 40 H 5.865164 6.527027 3.061105 4.193741 3.385828 41 O 5.133249 6.870632 2.781868 3.139745 4.040465 42 H 4.778919 6.783491 3.597251 3.891657 4.866515 16 17 18 19 20 16 C 0.000000 17 C 2.400808 0.000000 18 C 1.388911 1.388806 0.000000 19 H 2.142585 3.854877 3.385803 0.000000 20 H 3.852606 2.140139 3.383245 4.276019 0.000000 21 H 1.083515 3.383437 2.145550 2.466385 4.936101 22 H 3.384178 1.083490 2.146611 4.938349 2.462532 23 H 2.148618 2.148128 1.083189 4.280727 4.277825 24 H 8.883818 7.850480 8.853267 8.219541 6.060601 25 H 8.710087 7.578885 8.540126 8.365289 6.091789 26 C 8.959304 8.649835 9.315074 7.822356 7.172465 27 C 9.311308 8.694517 9.462739 8.492535 7.231343 28 H 6.167376 5.711766 5.839457 6.912399 6.169299 29 H 8.034755 7.144467 7.876087 7.899563 6.185964 30 H 3.996253 3.840761 4.254906 3.620177 3.301724 31 H 9.549814 9.445739 10.005262 8.301857 8.084236 32 H 9.376365 8.982042 9.725674 8.160533 7.326177 33 H 9.266884 8.749781 9.420450 8.543691 7.505915 34 H 7.211648 7.295471 7.712612 6.068265 6.240699 35 H 7.193057 7.197277 7.735646 5.804299 5.811693 36 H 7.942103 7.139572 7.626253 8.301644 6.875471 37 H 3.791689 3.795090 3.737568 4.444520 4.443592 38 H 10.364179 9.657746 10.479515 9.541961 8.112013 39 O 5.226402 4.572852 5.428337 4.389583 2.806144 40 H 5.264073 4.643348 5.453481 4.499679 3.052325 41 O 4.507581 5.178888 5.371134 2.726309 4.361838 42 H 5.266795 6.026681 6.195268 3.329697 5.136297 21 22 23 24 25 21 H 0.000000 22 H 4.280300 0.000000 23 H 2.474115 2.475200 0.000000 24 H 9.807374 8.081514 9.754691 0.000000 25 H 9.601126 7.699621 9.321711 1.752535 0.000000 26 C 9.684122 9.165896 10.261425 2.759548 3.433360 27 C 10.089489 9.052195 10.333965 2.158361 2.223397 28 H 6.592902 5.812533 6.035122 7.397858 6.080491 29 H 8.796863 7.296874 8.534008 3.605611 2.059694 30 H 4.772780 4.536914 5.153065 5.209983 4.930056 31 H 10.192247 10.014917 10.939678 3.792126 4.316475 32 H 10.146026 9.485986 10.712574 2.626862 3.802996 33 H 9.980751 9.107543 10.230178 3.061507 2.516877 34 H 7.815770 7.950404 8.622813 4.021078 4.133530 35 H 7.885007 7.889376 8.749465 3.697987 4.492612 36 H 8.542470 7.165905 8.010268 5.991004 4.389448 37 H 4.274269 4.277226 4.186287 7.089639 6.279862 38 H 11.159976 9.963288 11.346698 2.456497 2.653536 39 O 6.173684 5.165900 6.474826 5.357066 6.153750 40 H 6.180720 5.218583 6.465279 6.238393 7.057379 41 O 5.100195 6.131472 6.418187 6.895335 7.592269 42 H 5.784015 6.981367 7.238248 6.807979 7.601348 26 27 28 29 30 26 C 0.000000 27 C 1.531210 0.000000 28 H 7.557969 6.997392 0.000000 29 H 4.135192 3.055175 4.263060 0.000000 30 H 5.146147 5.344511 4.289798 4.287281 0.000000 31 H 1.089449 2.186119 8.005070 4.745446 5.790567 32 H 1.092262 2.152660 8.436911 4.917283 5.710165 33 H 2.162086 1.093733 6.346014 2.542701 5.274416 34 H 2.195841 2.960641 6.091603 3.879047 3.509456 35 H 2.231392 3.424164 7.300862 4.924076 3.834912 36 H 6.346611 5.391281 2.475179 2.437335 4.941626 37 H 7.081763 6.975634 2.480860 4.937245 2.473371 38 H 2.186394 1.089795 7.878708 3.755666 6.408499 39 O 6.053694 6.602060 7.970915 6.815594 3.972410 40 H 6.976064 7.548663 8.652048 7.725597 4.712057 41 O 6.492553 7.431325 8.247109 7.770966 4.051835 42 H 6.072216 7.161289 8.568269 7.817453 4.364233 31 32 33 34 35 31 H 0.000000 32 H 1.759292 0.000000 33 H 2.466554 3.052156 0.000000 34 H 2.428899 3.054393 2.883778 0.000000 35 H 2.752111 2.433118 3.872780 1.754470 0.000000 36 H 6.791107 7.231334 4.651494 5.508429 6.813321 37 H 7.597712 7.825763 6.582909 5.294721 6.110941 38 H 2.610777 2.452743 1.761605 3.969277 4.288903 39 O 6.918674 5.876364 7.171808 5.509195 4.351429 40 H 7.824470 6.750340 8.130962 6.419966 5.223670 41 O 7.029923 6.499624 7.801070 5.315305 4.300023 42 H 6.502023 6.052968 7.544761 4.951963 3.846746 36 37 38 39 40 36 H 0.000000 37 H 4.284927 0.000000 38 H 6.065916 8.009951 0.000000 39 O 8.238293 6.109326 7.398534 0.000000 40 H 9.061155 6.687414 8.324396 0.959968 0.000000 41 O 8.934039 6.012937 8.353598 2.690033 2.832214 42 H 9.107866 6.426866 8.054357 3.235840 3.492785 41 42 41 O 0.000000 42 H 0.959516 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3651558 0.1934951 0.1418227 Leave Link 202 at Thu Mar 1 06:56:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1993.9976735770 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030701870 Hartrees. Nuclear repulsion after empirical dispersion term = 1993.9946033900 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3604 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 399.248 Ang**2 GePol: Cavity volume = 502.943 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153451031 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1993.9792582869 Hartrees. Leave Link 301 at Thu Mar 1 06:56:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43999 LenP2D= 94756. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 06:56:37 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 06:56:38 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000000 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46395040446 Leave Link 401 at Thu Mar 1 06:56:46 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38966448. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2342. Iteration 1 A*A^-1 deviation from orthogonality is 7.28D-15 for 1922 1286. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-14 for 1904 1890. E= -1478.98631190095 DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98631190095 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=8.08D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98633638337 Delta-E= -0.000024482420 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98633638337 IErMin= 2 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 1.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.106D+01 Coeff: -0.573D-01 0.106D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=2.26D-04 DE=-2.45D-05 OVMax= 5.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.13D+00 E= -1478.98633748883 Delta-E= -0.000001105460 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98633748883 IErMin= 3 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 8.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-01 0.532D+00 0.527D+00 Coeff: -0.591D-01 0.532D+00 0.527D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.10D-04 DE=-1.11D-06 OVMax= 2.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.15D+00 8.92D-01 E= -1478.98633810820 Delta-E= -0.000000619361 Rises=F Damp=F DIIS: error= 5.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98633810820 IErMin= 4 ErrMin= 5.44D-06 ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-02-0.267D-01 0.166D+00 0.869D+00 Coeff: -0.782D-02-0.267D-01 0.166D+00 0.869D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=4.34D-05 DE=-6.19D-07 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.03D-07 CP: 1.00D+00 1.15D+00 1.02D+00 1.07D+00 E= -1478.98633817429 Delta-E= -0.000000066090 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98633817429 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-02-0.760D-01-0.196D-02 0.363D+00 0.711D+00 Coeff: 0.379D-02-0.760D-01-0.196D-02 0.363D+00 0.711D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=3.43D-05 DE=-6.61D-08 OVMax= 4.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.16D+00 1.07D+00 1.24D+00 9.45D-01 E= -1478.98633818592 Delta-E= -0.000000011630 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98633818592 IErMin= 6 ErrMin= 7.29D-07 ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.237D-01-0.266D-01 0.506D-02 0.263D+00 0.780D+00 Coeff: 0.251D-02-0.237D-01-0.266D-01 0.506D-02 0.263D+00 0.780D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=7.13D-06 DE=-1.16D-08 OVMax= 1.92D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.16D+00 1.08D+00 1.27D+00 1.07D+00 CP: 9.88D-01 E= -1478.98633818741 Delta-E= -0.000000001500 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98633818741 IErMin= 7 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03 0.196D-02-0.121D-01-0.563D-01 0.674D-02 0.343D+00 Coeff-Com: 0.716D+00 Coeff: 0.529D-03 0.196D-02-0.121D-01-0.563D-01 0.674D-02 0.343D+00 Coeff: 0.716D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=5.68D-06 DE=-1.50D-09 OVMax= 7.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 1.16D+00 1.08D+00 1.30D+00 1.10D+00 CP: 1.14D+00 9.89D-01 E= -1478.98633818772 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98633818772 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-04 0.436D-02-0.191D-02-0.270D-01-0.327D-01 0.533D-01 Coeff-Com: 0.332D+00 0.672D+00 Coeff: -0.896D-04 0.436D-02-0.191D-02-0.270D-01-0.327D-01 0.533D-01 Coeff: 0.332D+00 0.672D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=6.47D-07 DE=-3.06D-10 OVMax= 2.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 1.16D+00 1.08D+00 1.30D+00 1.12D+00 CP: 1.15D+00 1.06D+00 9.02D-01 E= -1478.98633818769 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98633818772 IErMin= 9 ErrMin= 4.86D-08 ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-04 0.177D-02 0.200D-03-0.689D-02-0.151D-01-0.852D-02 Coeff-Com: 0.726D-01 0.289D+00 0.667D+00 Coeff: -0.881D-04 0.177D-02 0.200D-03-0.689D-02-0.151D-01-0.852D-02 Coeff: 0.726D-01 0.289D+00 0.667D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=4.65D-07 DE= 3.14D-11 OVMax= 4.67D-07 Error on total polarization charges = 0.00879 SCF Done: E(RM062X) = -1478.98633819 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473675186839D+03 PE=-7.468161707968D+03 EE= 2.521520924655D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.63 (included in total energy above) Leave Link 502 at Thu Mar 1 07:13:42 2018, MaxMem= 3087007744 cpu: 12133.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:13:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55557160D+02 Leave Link 801 at Thu Mar 1 07:13:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:13:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:13:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:13:43 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:13:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 43999 LenP2D= 94756. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 07:14:06 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:14:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:18:33 2018, MaxMem= 3087007744 cpu: 3199.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.64087285D+00-9.02129225D-01 2.01764080D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002638008 0.000846647 -0.000863786 2 6 -0.000580897 0.000057434 -0.000221278 3 6 -0.000386884 0.000061359 -0.000505532 4 6 -0.000335254 -0.000052196 0.000216614 5 6 0.000025564 0.000001923 -0.000489483 6 6 0.000040777 -0.000100243 0.000222371 7 6 0.000237568 -0.000066037 -0.000103592 8 8 0.001233706 0.000098662 0.000745540 9 14 0.001617357 -0.000339175 0.000599012 10 1 0.000036159 0.000085255 -0.000017446 11 6 -0.000596588 0.000424163 -0.000734023 12 6 -0.000707347 0.000056919 0.000107123 13 6 0.000311799 -0.000085342 0.000054478 14 6 0.000191596 -0.000046231 -0.000062987 15 6 0.000196368 -0.000031437 0.000055228 16 6 -0.000003579 0.000030931 -0.000145890 17 6 -0.000006535 0.000041858 -0.000033006 18 6 -0.000095497 0.000065115 -0.000129252 19 1 0.000023295 -0.000006899 -0.000005885 20 1 0.000024539 -0.000005970 0.000012695 21 1 -0.000006054 0.000004581 -0.000018633 22 1 -0.000006626 0.000005661 -0.000001867 23 1 -0.000019543 0.000009186 -0.000015984 24 1 -0.000041084 -0.000030706 -0.000012901 25 1 -0.000075620 0.000035877 -0.000003343 26 6 -0.000154084 -0.000046124 0.000228152 27 6 -0.000536024 -0.000013938 0.000745965 28 1 0.000046691 -0.000008297 -0.000009293 29 1 -0.000043524 0.000007379 -0.000059697 30 1 -0.000043516 -0.000006281 0.000050992 31 1 -0.000022889 -0.000008446 0.000054111 32 1 0.000050403 -0.000029885 0.000011467 33 1 -0.000094252 0.000013436 0.000077363 34 1 -0.000127274 0.000046668 -0.000084182 35 1 0.000004905 0.000054988 -0.000119457 36 1 0.000015999 0.000000652 -0.000066206 37 1 0.000015332 -0.000013430 0.000039028 38 1 -0.000021844 -0.000021773 0.000107311 39 8 0.001023795 -0.000382455 0.000158790 40 1 0.000069949 -0.000016944 0.000007624 41 8 0.001290095 -0.000619555 0.000218331 42 1 0.000087029 -0.000017330 -0.000008471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638008 RMS 0.000409597 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:18:33 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 300 Point Number: 56 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.891819 -0.320887 -1.097505 2 6 1.804880 -0.443128 0.705282 3 6 2.985893 -0.534393 1.447564 4 6 0.576743 -0.470130 1.365239 5 6 2.934616 -0.632958 2.829905 6 6 0.536338 -0.555996 2.748894 7 6 1.709966 -0.633966 3.483284 8 8 -0.577558 -0.493214 -1.299274 9 14 -1.881950 0.382342 -1.406108 10 1 1.243460 0.793910 -1.601039 11 6 1.710467 -1.903206 -1.980853 12 6 3.653667 -0.086007 -1.565595 13 6 -2.546766 0.958673 0.262499 14 6 -3.495738 0.221928 0.977119 15 6 -2.019825 2.097850 0.879195 16 6 -3.895938 0.598657 2.253894 17 6 -2.412082 2.483396 2.154844 18 6 -3.351433 1.730315 2.847139 19 1 -3.932650 -0.658852 0.519537 20 1 -1.286083 2.695300 0.347244 21 1 -4.635469 0.012484 2.786343 22 1 -1.987208 3.370506 2.609230 23 1 -3.661807 2.027409 3.841474 24 1 3.632756 0.540002 -2.461777 25 1 4.250402 0.440578 -0.824704 26 6 3.026306 -2.138482 -2.732060 27 6 4.156413 -1.485568 -1.931331 28 1 1.673364 -0.699786 4.563321 29 1 3.953366 -0.534672 0.964988 30 1 -0.328702 -0.434990 0.778618 31 1 3.198349 -3.203229 -2.885728 32 1 2.968371 -1.669854 -3.716980 33 1 4.351521 -2.066258 -1.025249 34 1 1.533459 -2.651224 -1.205555 35 1 0.817390 -1.853980 -2.594732 36 1 3.855166 -0.703837 3.394461 37 1 -0.424797 -0.559738 3.246972 38 1 5.085272 -1.440692 -2.499538 39 8 -1.579448 1.764497 -2.283723 40 1 -2.353418 2.295781 -2.484341 41 8 -3.190646 -0.380832 -2.089083 42 1 -2.962445 -1.140452 -2.629058 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.23624 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. Point Number 57 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:18:33 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.887207 -0.319444 -1.099003 2 6 0 1.802245 -0.442876 0.704280 3 6 0 2.984152 -0.534124 1.445285 4 6 0 0.575230 -0.470364 1.366236 5 6 0 2.934734 -0.632954 2.827704 6 6 0 0.536527 -0.556443 2.749911 7 6 0 1.711036 -0.634263 3.482828 8 8 0 -0.573376 -0.492830 -1.296771 9 14 0 -1.878801 0.381690 -1.404953 10 1 0 1.245001 0.799041 -1.602256 11 6 0 1.707810 -1.901308 -1.984140 12 6 0 3.650434 -0.085753 -1.565106 13 6 0 -2.545356 0.958288 0.262743 14 6 0 -3.494871 0.221717 0.976830 15 6 0 -2.018938 2.097706 0.879442 16 6 0 -3.895952 0.598792 2.253233 17 6 0 -2.412111 2.483581 2.154695 18 6 0 -3.351862 1.730603 2.846553 19 1 0 -3.931394 -0.659229 0.519203 20 1 0 -1.284754 2.694986 0.347912 21 1 0 -4.635800 0.012722 2.785343 22 1 0 -1.987563 3.370814 2.609135 23 1 0 -3.662861 2.027901 3.840630 24 1 0 3.630490 0.538453 -2.462611 25 1 0 4.246355 0.442555 -0.824782 26 6 0 3.025642 -2.138695 -2.731018 27 6 0 4.153994 -1.485608 -1.927993 28 1 0 1.675880 -0.700232 4.562904 29 1 0 3.951083 -0.534297 0.961715 30 1 0 -0.331108 -0.435319 0.781274 31 1 0 3.197198 -3.203799 -2.882819 32 1 0 2.971018 -1.671306 -3.716719 33 1 0 4.346556 -2.065593 -1.020905 34 1 0 1.526595 -2.649096 -1.209600 35 1 0 0.817188 -1.851119 -2.601393 36 1 0 3.856097 -0.703812 3.390941 37 1 0 -0.424032 -0.560443 3.249103 38 1 0 5.084295 -1.441804 -2.493945 39 8 0 -1.576011 1.763224 -2.283196 40 1 0 -2.349697 2.294878 -2.483934 41 8 0 -3.186276 -0.382925 -2.088332 42 1 0 -2.957706 -1.141485 -2.629634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.809498 0.000000 3 C 2.778988 1.397969 0.000000 4 C 2.796688 1.394456 2.411062 0.000000 5 C 4.076104 2.414040 1.386828 2.780213 0.000000 6 C 4.085907 2.408224 2.773700 1.386889 2.400687 7 C 4.596011 2.786624 2.404669 2.407671 1.388029 8 O 2.474600 3.106490 4.491836 2.900243 5.416435 9 Si 3.842917 4.321906 5.710594 3.798388 6.489607 10 H 1.384450 2.678243 3.753596 3.297260 4.952812 11 C 1.821523 3.059992 3.906302 3.815149 5.125222 12 C 1.838703 2.948466 3.115673 4.265861 4.484242 13 C 4.809841 4.589101 5.848176 3.605108 6.256394 14 C 5.793850 5.345596 6.539762 4.146846 6.745073 15 C 5.001483 4.592023 5.681339 3.682615 5.982565 16 C 6.747264 5.996146 7.019409 4.682021 6.964588 17 C 6.076812 5.331852 6.223300 4.274537 6.225309 18 C 6.871532 5.989838 6.872963 4.738950 6.716252 19 H 6.048981 5.740704 6.978399 4.589422 7.243865 20 H 4.608871 4.416190 5.463967 3.809982 5.918499 21 H 7.599217 6.781358 7.756189 5.422368 7.598136 22 H 6.510156 5.703976 6.428144 4.781982 6.348774 23 H 7.791871 6.768220 7.515612 5.506847 7.185709 24 H 2.373700 3.786117 4.103635 5.001240 5.462939 25 H 2.494277 3.015906 2.774935 4.371629 4.027123 26 C 2.696142 4.021664 4.474135 5.057207 5.759767 27 C 2.680575 3.680608 3.694977 4.968925 4.982997 28 H 5.678630 3.869260 3.385072 3.388651 2.144798 29 H 2.924432 2.166134 1.081108 3.400604 2.127114 30 H 2.910291 2.134756 3.382547 1.079286 3.859101 31 H 3.635599 4.736652 5.089699 5.692175 6.268030 32 H 3.139206 4.735009 5.285797 5.746173 6.626384 33 H 3.017206 3.476060 3.206810 4.739842 4.342520 34 H 2.359990 2.933655 3.694049 3.505268 4.727315 35 H 2.397529 3.725716 4.775543 4.207982 5.953404 36 H 4.917709 3.391834 2.138845 3.862385 1.082205 37 H 4.930104 3.383231 3.856186 2.133500 3.385874 38 H 3.664277 4.690241 4.555439 6.014680 5.796103 39 O 4.211140 5.020408 6.322536 4.789061 7.225633 40 H 5.167599 5.907506 7.203608 5.570060 8.044309 41 O 5.169433 5.717309 7.112207 5.107897 7.854723 42 H 5.147015 5.853219 7.230458 5.375781 8.047483 6 7 8 9 10 6 C 0.000000 7 C 1.386613 0.000000 8 O 4.196614 5.299350 0.000000 9 Si 4.896611 6.148942 1.574999 0.000000 10 H 4.613092 5.303737 2.251387 3.157728 0.000000 11 C 5.058834 5.611876 2.767689 4.290841 2.766209 12 C 5.342034 5.435417 4.251857 5.551269 2.563269 13 C 4.240097 5.569744 2.902849 1.886258 4.227337 14 C 4.472306 5.840736 3.770274 2.882735 5.426911 15 C 4.132016 5.306032 3.679188 2.860561 4.301006 16 C 4.607399 5.871171 4.983339 4.183103 6.429174 17 C 4.276739 5.337155 4.914528 4.168149 5.506979 18 C 4.512149 5.624089 5.461755 4.697316 6.464585 19 H 4.994892 6.373438 3.821222 2.999838 5.781194 20 H 4.433785 5.466841 3.656939 2.962560 3.714487 21 H 5.203670 6.417742 5.781222 5.029489 7.379237 22 H 4.670566 5.521197 5.673074 5.005956 5.899093 23 H 5.050085 6.007820 6.503221 5.780053 7.431164 24 H 6.159690 6.356713 4.482770 5.612085 2.549251 25 H 5.247785 5.113011 4.932294 6.152872 3.120845 26 C 6.224130 6.527127 4.209379 5.671362 3.615948 27 C 5.985999 5.997483 4.871558 6.336796 3.713215 28 H 2.146100 1.082660 6.279965 7.030052 6.359455 29 H 3.854520 3.373990 5.056996 6.358278 3.959118 30 H 2.154760 3.392392 2.092910 2.800437 3.112712 31 H 6.768700 7.023720 4.907355 6.387925 4.633967 32 H 6.999069 7.382174 4.450583 5.751504 3.681400 33 H 5.568923 5.410940 5.172564 6.700131 4.261894 34 H 4.586629 5.110035 3.011140 4.562954 3.481828 35 H 5.512840 6.268767 2.341080 3.699360 2.864376 36 H 3.384107 2.148154 6.452859 7.554334 5.831672 37 H 1.082535 2.149092 4.548829 4.966307 5.307499 38 H 6.997434 6.910341 5.860293 7.279818 4.533948 39 O 5.930921 7.056887 2.658587 1.664820 3.058012 40 H 6.622194 7.789202 3.512262 2.246382 3.992084 41 O 6.107206 7.421904 2.732378 1.661666 4.611889 42 H 6.441385 7.708218 2.807544 2.232475 4.741718 11 12 13 14 15 11 C 0.000000 12 C 2.691768 0.000000 13 C 5.595998 6.543612 0.000000 14 C 6.351572 7.590214 1.397868 0.000000 15 C 6.170970 6.548670 1.398466 2.388973 0.000000 16 C 7.457076 8.485060 2.432159 1.390056 2.767168 17 C 7.302805 7.562595 2.433877 2.770517 1.389156 18 C 7.882047 8.473136 2.814782 2.406876 2.404366 19 H 6.293657 7.883992 2.145515 1.084454 3.374603 20 H 5.959851 5.978982 2.147671 3.375976 1.085493 21 H 8.164121 9.359368 3.409922 2.148516 3.850660 22 H 7.908807 7.820431 3.411300 3.853986 2.147935 23 H 8.843683 9.336690 3.897969 3.389966 3.387622 24 H 3.142939 1.093411 6.763497 7.918386 6.746601 25 H 3.644450 1.087341 6.897538 7.951172 6.700582 26 C 1.533251 2.442189 7.042012 7.863636 7.512010 27 C 2.481889 1.531291 7.460110 8.358114 7.669870 28 H 6.656379 6.467530 6.249873 6.359763 5.920137 29 H 3.947031 2.583874 6.702245 7.484251 6.524979 30 H 3.735482 4.634692 2.667192 3.237179 3.045426 31 H 2.173104 3.415260 7.758509 8.450730 8.334785 32 H 2.156485 2.757721 7.292549 8.211008 7.760787 33 H 2.813857 2.168065 7.634793 8.408966 7.839891 34 H 1.091759 3.347805 5.635761 6.183621 6.282279 35 H 1.084771 3.495381 5.234763 5.974460 5.979385 36 H 5.911060 4.998669 7.316202 7.792385 6.976544 37 H 5.807710 6.324808 3.965464 3.899365 3.901893 38 H 3.445533 2.181187 8.459986 9.402961 8.623445 39 O 4.929677 5.590178 2.840660 4.084853 3.210972 40 H 5.858424 6.520216 3.060880 4.193603 3.385348 41 O 5.125273 6.863139 2.781579 3.139432 4.040283 42 H 4.770853 6.776083 3.597905 3.892743 4.866956 16 17 18 19 20 16 C 0.000000 17 C 2.400817 0.000000 18 C 1.388905 1.388804 0.000000 19 H 2.142599 3.854907 3.385810 0.000000 20 H 3.852613 2.140115 3.383221 4.276073 0.000000 21 H 1.083511 3.383439 2.145544 2.466393 4.936104 22 H 3.384186 1.083484 2.146619 4.938374 2.462481 23 H 2.148607 2.148114 1.083187 4.280730 4.277788 24 H 8.882013 7.849590 8.852214 8.216310 6.058820 25 H 8.706075 7.574842 8.536432 8.360371 6.086199 26 C 8.957960 8.648976 9.314147 7.820046 7.171038 27 C 9.307470 8.691175 9.459290 8.487942 7.227522 28 H 6.169875 5.713826 5.842346 6.913372 6.169199 29 H 8.032924 7.142900 7.874985 7.895877 6.182152 30 H 3.993014 3.838859 4.252241 3.616749 3.300917 31 H 9.547330 9.443897 10.003210 8.298519 8.082152 32 H 9.378110 8.984135 9.727710 8.161534 7.327846 33 H 9.260554 8.744084 9.414562 8.536642 7.499894 34 H 7.207220 7.292206 7.709312 6.061187 6.236084 35 H 7.196050 7.199887 7.738852 5.805838 5.812369 36 H 7.942633 7.139903 7.627412 8.300234 6.873151 37 H 3.793391 3.796876 3.739402 4.445638 4.444724 38 H 10.360723 9.654772 10.476347 9.538037 8.108882 39 O 5.226586 4.573057 5.428539 4.389709 2.806374 40 H 5.263873 4.642886 5.453150 4.499705 3.051810 41 O 4.507393 5.178752 5.370988 2.725946 4.361720 42 H 5.267946 6.027320 6.196198 3.331038 5.136444 21 22 23 24 25 21 H 0.000000 22 H 4.280302 0.000000 23 H 2.474103 2.475200 0.000000 24 H 9.805558 8.081299 9.754089 0.000000 25 H 9.597418 7.695987 9.318534 1.752418 0.000000 26 C 9.682796 9.165378 10.260758 2.757717 3.433181 27 C 10.085683 9.049258 10.330777 2.157938 2.223380 28 H 6.595857 5.814760 6.038753 7.396803 6.077866 29 H 8.795420 7.295985 8.533765 3.602718 2.057425 30 H 4.769424 4.535589 5.150503 5.212033 4.929832 31 H 10.189697 10.013433 10.937817 3.790616 4.316497 32 H 10.147731 9.488252 10.714756 2.625019 3.802393 33 H 9.974449 9.102350 10.224576 3.061425 2.517799 34 H 7.811528 7.948042 8.620301 4.019562 4.135636 35 H 7.888340 7.892073 8.753130 3.693777 4.491823 36 H 8.543564 7.166740 8.012440 5.988170 4.386203 37 H 4.275814 4.278898 4.188012 7.090162 6.278141 38 H 11.156469 9.960618 11.343652 2.456817 2.653123 39 O 6.173868 5.166103 6.475047 5.351627 6.145818 40 H 6.180597 5.218059 6.464966 6.232826 7.049240 41 O 5.100035 6.131367 6.418084 6.888928 7.584324 42 H 5.785341 6.981885 7.239238 6.801060 7.593758 26 27 28 29 30 26 C 0.000000 27 C 1.531193 0.000000 28 H 7.555947 6.992109 0.000000 29 H 4.131200 3.049029 4.262938 0.000000 30 H 5.148345 5.344097 4.289394 4.287134 0.000000 31 H 1.089460 2.186168 8.001315 4.740783 5.791287 32 H 1.092265 2.152547 8.436381 4.913356 5.715212 33 H 2.162093 1.093742 6.338425 2.536148 5.271260 34 H 2.195988 2.961927 6.094437 3.881382 3.509338 35 H 2.230868 3.423644 7.306780 4.924536 3.842591 36 H 6.342470 5.384329 2.475249 2.436985 4.941168 37 H 7.081877 6.972558 2.480977 4.937049 2.472745 38 H 2.186301 1.089809 7.871870 3.748244 6.408328 39 O 6.049853 6.596517 7.969472 6.808584 3.971694 40 H 6.972222 7.543152 8.650658 7.718585 4.710654 41 O 6.487195 7.424364 8.245009 7.763220 4.048378 42 H 6.066725 7.154508 8.567229 7.810111 4.362566 31 32 33 34 35 31 H 0.000000 32 H 1.759285 0.000000 33 H 2.466427 3.052046 0.000000 34 H 2.428635 3.054190 2.885873 0.000000 35 H 2.751980 2.432133 3.873033 1.754170 0.000000 36 H 6.785583 7.227603 4.643208 5.511414 6.816109 37 H 7.596124 7.828350 6.577001 5.295984 6.118396 38 H 2.610936 2.452302 1.761596 3.970431 4.288040 39 O 6.914795 5.875922 7.164497 5.499758 4.346508 40 H 7.820652 6.749843 8.123667 6.410339 5.218453 41 O 7.024050 6.497988 7.791940 5.302722 4.294945 42 H 6.496159 6.050804 7.536195 4.939468 3.841120 36 37 38 39 40 36 H 0.000000 37 H 4.284878 0.000000 38 H 6.056813 8.006314 0.000000 39 O 8.233462 6.110058 7.394343 0.000000 40 H 9.056389 6.687956 8.320285 0.959970 0.000000 41 O 8.928629 6.012463 8.347940 2.690145 2.833195 42 H 9.103120 6.427803 8.048751 3.235187 3.492777 41 42 41 O 0.000000 42 H 0.959513 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3654030 0.1936878 0.1419610 Leave Link 202 at Thu Mar 1 07:18:34 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1994.6020768278 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030710349 Hartrees. Nuclear repulsion after empirical dispersion term = 1994.5990057929 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3603 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.44% GePol: Cavity surface area = 399.079 Ang**2 GePol: Cavity volume = 502.782 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153418336 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1994.5836639593 Hartrees. Leave Link 301 at Thu Mar 1 07:18:34 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44006 LenP2D= 94774. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 07:18:37 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:18:37 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 0.000023 -0.000013 Rot= 1.000000 0.000002 0.000000 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46382784633 Leave Link 401 at Thu Mar 1 07:18:46 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38944827. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1612. Iteration 1 A*A^-1 deviation from orthogonality is 8.03D-15 for 2023 296. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-14 for 1391 1324. E= -1478.98643529492 DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98643529492 IErMin= 1 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=8.13D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98645995950 Delta-E= -0.000024664586 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98645995950 IErMin= 2 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=2.31D-04 DE=-2.47D-05 OVMax= 5.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 1.13D+00 E= -1478.98646109862 Delta-E= -0.000001139119 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98646109862 IErMin= 3 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-07 BMatP= 8.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.531D+00 0.528D+00 Coeff: -0.588D-01 0.531D+00 0.528D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.12D-04 DE=-1.14D-06 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.16D+00 9.00D-01 E= -1478.98646173339 Delta-E= -0.000000634765 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98646173339 IErMin= 4 ErrMin= 5.88D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 7.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-02-0.300D-01 0.165D+00 0.873D+00 Coeff: -0.773D-02-0.300D-01 0.165D+00 0.873D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=4.61D-05 DE=-6.35D-07 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.17D-07 CP: 1.00D+00 1.16D+00 1.03D+00 1.08D+00 E= -1478.98646180355 Delta-E= -0.000000070165 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98646180355 IErMin= 5 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-02-0.784D-01-0.456D-02 0.363D+00 0.716D+00 Coeff: 0.396D-02-0.784D-01-0.456D-02 0.363D+00 0.716D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=3.60D-05 DE=-7.02D-08 OVMax= 5.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.16D+00 1.08D+00 1.24D+00 9.46D-01 E= -1478.98646181589 Delta-E= -0.000000012343 Rises=F Damp=F DIIS: error= 7.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98646181589 IErMin= 6 ErrMin= 7.91D-07 ErrMax= 7.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.241D-01-0.279D-01 0.349D-02 0.266D+00 0.780D+00 Coeff: 0.258D-02-0.241D-01-0.279D-01 0.349D-02 0.266D+00 0.780D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=7.46D-06 DE=-1.23D-08 OVMax= 1.98D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.16D+00 1.09D+00 1.28D+00 1.07D+00 CP: 9.87D-01 E= -1478.98646181763 Delta-E= -0.000000001738 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98646181763 IErMin= 7 ErrMin= 3.32D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03 0.203D-02-0.123D-01-0.564D-01 0.868D-02 0.343D+00 Coeff-Com: 0.714D+00 Coeff: 0.543D-03 0.203D-02-0.123D-01-0.564D-01 0.868D-02 0.343D+00 Coeff: 0.714D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=5.74D-06 DE=-1.74D-09 OVMax= 7.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.16D+00 1.09D+00 1.31D+00 1.10D+00 CP: 1.13D+00 9.84D-01 E= -1478.98646181786 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98646181786 IErMin= 8 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-04 0.441D-02-0.186D-02-0.268D-01-0.318D-01 0.545D-01 Coeff-Com: 0.330D+00 0.672D+00 Coeff: -0.884D-04 0.441D-02-0.186D-02-0.268D-01-0.318D-01 0.545D-01 Coeff: 0.330D+00 0.672D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.57D-07 DE=-2.26D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 1.00D+00 1.16D+00 1.09D+00 1.31D+00 1.12D+00 CP: 1.15D+00 1.05D+00 9.03D-01 E= -1478.98646181787 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98646181787 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04 0.180D-02 0.239D-03-0.683D-02-0.150D-01-0.809D-02 Coeff-Com: 0.726D-01 0.290D+00 0.665D+00 Coeff: -0.892D-04 0.180D-02 0.239D-03-0.683D-02-0.150D-01-0.809D-02 Coeff: 0.726D-01 0.290D+00 0.665D+00 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.80D-07 DE=-8.64D-12 OVMax= 4.85D-07 Error on total polarization charges = 0.00879 SCF Done: E(RM062X) = -1478.98646182 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0036 KE= 1.473673171826D+03 PE=-7.469363651467D+03 EE= 2.522120353864D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.63 (included in total energy above) Leave Link 502 at Thu Mar 1 07:35:46 2018, MaxMem= 3087007744 cpu: 12185.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:35:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55980410D+02 Leave Link 801 at Thu Mar 1 07:35:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:35:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:35:47 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:35:48 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:35:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44006 LenP2D= 94774. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 07:36:10 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:36:10 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 07:40:37 2018, MaxMem= 3087007744 cpu: 3201.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.60884371D+00-8.95774627D-01 1.97816341D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002769061 0.000850479 -0.000890837 2 6 -0.000600621 0.000056215 -0.000225139 3 6 -0.000400247 0.000059301 -0.000519070 4 6 -0.000344809 -0.000053052 0.000228934 5 6 0.000026535 -0.000000175 -0.000502677 6 6 0.000043776 -0.000100814 0.000234528 7 6 0.000246703 -0.000067334 -0.000103124 8 8 0.001298724 0.000127361 0.000757754 9 14 0.001678047 -0.000334772 0.000612294 10 1 0.000037671 0.000087242 -0.000018228 11 6 -0.000602631 0.000418664 -0.000746804 12 6 -0.000742479 0.000060049 0.000109115 13 6 0.000324370 -0.000089214 0.000055494 14 6 0.000199237 -0.000048810 -0.000067117 15 6 0.000203509 -0.000032901 0.000056610 16 6 -0.000002396 0.000030050 -0.000152509 17 6 -0.000006222 0.000041735 -0.000034454 18 6 -0.000097322 0.000064617 -0.000134192 19 1 0.000024174 -0.000007204 -0.000006232 20 1 0.000025367 -0.000006123 0.000013140 21 1 -0.000006162 0.000004526 -0.000019448 22 1 -0.000006818 0.000005707 -0.000001926 23 1 -0.000020028 0.000009161 -0.000016512 24 1 -0.000044068 -0.000031064 -0.000013307 25 1 -0.000079186 0.000037381 -0.000003667 26 6 -0.000154159 -0.000050584 0.000236186 27 6 -0.000550854 -0.000003218 0.000759397 28 1 0.000048354 -0.000008384 -0.000009250 29 1 -0.000044987 0.000007342 -0.000061324 30 1 -0.000045040 -0.000006132 0.000053485 31 1 -0.000022314 -0.000008890 0.000055661 32 1 0.000051122 -0.000030916 0.000011678 33 1 -0.000095452 0.000014396 0.000078852 34 1 -0.000128089 0.000045827 -0.000084779 35 1 0.000004813 0.000053442 -0.000122198 36 1 0.000016560 0.000000454 -0.000068156 37 1 0.000015752 -0.000013307 0.000040691 38 1 -0.000022569 -0.000020318 0.000108675 39 8 0.001040338 -0.000384428 0.000159267 40 1 0.000070564 -0.000017355 0.000007842 41 8 0.001340146 -0.000642523 0.000231265 42 1 0.000089751 -0.000016432 -0.000009917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769061 RMS 0.000424725 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 07:40:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 300 Point Number: 57 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.887207 -0.319444 -1.099003 2 6 1.802245 -0.442876 0.704280 3 6 2.984152 -0.534124 1.445285 4 6 0.575230 -0.470364 1.366236 5 6 2.934734 -0.632954 2.827704 6 6 0.536527 -0.556443 2.749911 7 6 1.711036 -0.634263 3.482828 8 8 -0.573376 -0.492830 -1.296771 9 14 -1.878801 0.381690 -1.404953 10 1 1.245001 0.799041 -1.602256 11 6 1.707810 -1.901308 -1.984140 12 6 3.650434 -0.085753 -1.565106 13 6 -2.545356 0.958288 0.262743 14 6 -3.494871 0.221717 0.976830 15 6 -2.018938 2.097706 0.879442 16 6 -3.895952 0.598792 2.253233 17 6 -2.412111 2.483581 2.154695 18 6 -3.351862 1.730603 2.846553 19 1 -3.931394 -0.659229 0.519203 20 1 -1.284754 2.694986 0.347912 21 1 -4.635800 0.012722 2.785343 22 1 -1.987563 3.370814 2.609135 23 1 -3.662861 2.027901 3.840630 24 1 3.630490 0.538453 -2.462611 25 1 4.246355 0.442555 -0.824782 26 6 3.025642 -2.138695 -2.731018 27 6 4.153994 -1.485608 -1.927993 28 1 1.675880 -0.700232 4.562904 29 1 3.951083 -0.534297 0.961715 30 1 -0.331108 -0.435319 0.781274 31 1 3.197198 -3.203799 -2.882819 32 1 2.971018 -1.671306 -3.716719 33 1 4.346556 -2.065593 -1.020905 34 1 1.526595 -2.649096 -1.209600 35 1 0.817188 -1.851119 -2.601393 36 1 3.856097 -0.703812 3.390941 37 1 -0.424032 -0.560443 3.249103 38 1 5.084295 -1.441804 -2.493945 39 8 -1.576011 1.763224 -2.283196 40 1 -2.349697 2.294878 -2.483934 41 8 -3.186276 -0.382925 -2.088332 42 1 -2.957706 -1.141485 -2.629634 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.34775 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. Point Number 58 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 07:40:37 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.882523 -0.318043 -1.100498 2 6 0 1.799609 -0.442636 0.703294 3 6 0 2.982409 -0.533872 1.443022 4 6 0 0.573724 -0.470594 1.367255 5 6 0 2.934850 -0.632959 2.825517 6 6 0 0.536722 -0.556877 2.750947 7 6 0 1.712110 -0.634555 3.482388 8 8 0 -0.569115 -0.492361 -1.294310 9 14 0 -1.875638 0.381067 -1.403810 10 1 0 1.246562 0.804137 -1.603487 11 6 0 1.705211 -1.899497 -1.987376 12 6 0 3.647151 -0.085495 -1.564623 13 6 0 -2.543936 0.957899 0.262983 14 6 0 -3.493997 0.221501 0.976532 15 6 0 -2.018048 2.097559 0.879688 16 6 0 -3.895960 0.598920 2.252564 17 6 0 -2.412137 2.483761 2.154545 18 6 0 -3.352285 1.730879 2.845966 19 1 0 -3.930132 -0.659610 0.518862 20 1 0 -1.283423 2.694673 0.348582 21 1 0 -4.636126 0.012950 2.784333 22 1 0 -1.987917 3.371114 2.609040 23 1 0 -3.663906 2.028375 3.839785 24 1 0 3.628144 0.536929 -2.463431 25 1 0 4.242252 0.444546 -0.824871 26 6 0 3.024997 -2.138919 -2.729977 27 6 0 4.151588 -1.485601 -1.924704 28 1 0 1.678401 -0.700668 4.562501 29 1 0 3.948797 -0.533936 0.958462 30 1 0 -0.333515 -0.435630 0.783972 31 1 0 3.196108 -3.204369 -2.879926 32 1 0 2.973619 -1.672771 -3.716444 33 1 0 4.341683 -2.064890 -1.016640 34 1 0 1.519907 -2.647044 -1.213579 35 1 0 0.817027 -1.848446 -2.607963 36 1 0 3.857027 -0.703798 3.387432 37 1 0 -0.423260 -0.561123 3.251253 38 1 0 5.083294 -1.442808 -2.488448 39 8 0 -1.572632 1.761986 -2.282684 40 1 0 -2.346060 2.293978 -2.483529 41 8 0 -3.181883 -0.385025 -2.087560 42 1 0 -2.952970 -1.142460 -2.630285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.809990 0.000000 3 C 2.779537 1.398048 0.000000 4 C 2.797504 1.394424 2.410707 0.000000 5 C 4.076783 2.414296 1.386857 2.779893 0.000000 6 C 4.086790 2.408488 2.773550 1.386873 2.400493 7 C 4.596963 2.787087 2.404748 2.407612 1.388011 8 O 2.465457 3.098991 4.484198 2.896632 5.410223 9 Si 3.834649 4.315764 5.704576 3.795195 6.485079 10 H 1.384461 2.679840 3.752952 3.301962 4.952942 11 C 1.821810 3.061219 3.906891 3.817797 5.126409 12 C 1.839403 2.946933 3.112692 4.264993 4.481118 13 C 4.804233 4.584949 5.844515 3.602751 6.254159 14 C 5.788966 5.342097 6.536975 4.144637 6.743806 15 C 4.997072 4.588923 5.678587 3.681089 5.981069 16 C 6.743494 5.993711 7.017872 4.680353 6.964608 17 C 6.073674 5.329984 6.222017 4.273570 6.225304 18 C 6.868469 5.988089 6.872095 4.737786 6.716860 19 H 6.043671 5.736813 6.975178 4.586962 7.242192 20 H 4.604292 4.412892 5.460644 3.808623 5.916264 21 H 7.595673 6.779156 7.755011 5.420744 7.598590 22 H 6.507753 5.702798 6.427491 4.781501 6.349259 23 H 7.789412 6.767087 7.515523 5.505975 7.187143 24 H 2.373975 3.785662 4.101702 5.001873 5.460976 25 H 2.495162 3.014778 2.772696 4.370468 4.024382 26 C 2.697414 4.020735 4.471232 5.057604 5.756697 27 C 2.681634 3.677765 3.689762 4.966723 4.977152 28 H 5.679580 3.869722 3.385175 3.388635 2.144846 29 H 2.924964 2.166208 1.081067 3.400330 2.126920 30 H 2.911337 2.134661 3.382211 1.079131 3.858634 31 H 3.636310 4.734643 5.085774 5.691131 6.263584 32 H 3.141489 4.735570 5.283678 5.748801 6.624195 33 H 3.017611 3.471602 3.200247 4.735214 4.334948 34 H 2.359772 2.934630 3.696206 3.506123 4.730000 35 H 2.397888 3.729101 4.777810 4.214265 5.956953 36 H 4.918230 3.392016 2.138823 3.862069 1.082209 37 H 4.930868 3.383382 3.856037 2.133453 3.385751 38 H 3.665574 4.687233 4.549323 6.012309 5.788773 39 O 4.202640 5.014821 6.316664 4.786785 7.221279 40 H 5.159103 5.901819 7.197716 5.567453 8.039959 41 O 5.160134 5.710293 7.105326 5.103690 7.849473 42 H 5.138278 5.847180 7.224329 5.373016 8.043121 6 7 8 9 10 6 C 0.000000 7 C 1.386570 0.000000 8 O 4.194179 5.295380 0.000000 9 Si 4.895021 6.146411 1.575395 0.000000 10 H 4.617069 5.305911 2.252372 3.157054 0.000000 11 C 5.061591 5.614130 2.762776 4.285324 2.769001 12 C 5.340516 5.433063 4.244468 5.544794 2.560426 13 C 4.239689 5.569058 2.903159 1.886149 4.227911 14 C 4.472261 5.840865 3.771108 2.882807 5.428523 15 C 4.132129 5.305900 3.678771 2.860243 4.300788 16 C 4.607920 5.872340 4.983884 4.183089 6.430923 17 C 4.277493 5.338209 4.914125 4.167859 5.507270 18 C 4.513007 5.625692 5.461749 4.697135 6.465746 19 H 4.994552 6.373227 3.822564 3.000104 5.783172 20 H 4.433607 5.466052 3.656025 2.962156 3.712887 21 H 5.204246 6.419240 5.781975 5.029548 7.381393 22 H 4.671515 5.522528 5.672352 5.005592 5.898865 23 H 5.051175 6.010031 6.503135 5.779863 7.432406 24 H 6.159792 6.355810 4.476971 5.607023 2.546142 25 H 5.245976 5.110632 4.924167 6.145549 3.116040 26 C 6.223737 6.525356 4.205941 5.667916 3.618479 27 C 5.982599 5.992660 4.865076 6.331132 3.712850 28 H 2.146121 1.082659 6.276699 7.028387 6.361630 29 H 3.854320 3.373885 5.048588 6.351505 3.956778 30 H 2.154299 3.391991 2.092362 2.798487 3.119876 31 H 6.766703 7.020344 4.903680 6.384112 4.636609 32 H 7.000773 7.381902 4.450962 5.751679 3.685429 33 H 5.562962 5.403866 5.163902 6.692361 4.260924 34 H 4.588345 5.112647 3.002197 4.553611 3.483876 35 H 5.519478 6.274320 2.342231 3.697453 2.868740 36 H 3.383951 2.148134 6.446251 7.549595 5.830752 37 H 1.082538 2.149098 4.548421 4.966562 5.312319 38 H 6.993386 6.904277 5.854831 7.275279 4.533478 39 O 5.929919 7.054715 2.658197 1.664682 3.053955 40 H 6.620993 7.786990 3.512188 2.246401 3.987610 41 O 6.104810 7.418744 2.732640 1.661531 4.610809 42 H 6.440382 7.706213 2.808954 2.232940 4.741268 11 12 13 14 15 11 C 0.000000 12 C 2.690809 0.000000 13 C 5.593217 6.538989 0.000000 14 C 6.349421 7.586021 1.397873 0.000000 15 C 6.169212 6.544835 1.398466 2.389016 0.000000 16 C 7.456024 8.481619 2.432132 1.390063 2.767175 17 C 7.302124 7.559647 2.433851 2.770551 1.389143 18 C 7.881566 8.470219 2.814733 2.406883 2.404348 19 H 6.290917 7.879450 2.145541 1.084450 3.374647 20 H 5.957771 5.974969 2.147698 3.376024 1.085492 21 H 8.163284 9.356056 3.409896 2.148510 3.850662 22 H 7.908576 7.818030 3.411267 3.854014 2.147908 23 H 8.843721 9.334218 3.897918 3.389968 3.387596 24 H 3.140139 1.093448 6.760557 7.915664 6.744739 25 H 3.644521 1.087347 6.891974 7.946342 6.695471 26 C 1.533171 2.441654 7.039965 7.861748 7.510642 27 C 2.481935 1.531147 7.455650 8.353822 7.666033 28 H 6.658739 6.464988 6.250187 6.361075 5.920889 29 H 3.946695 2.580319 6.698123 7.481056 6.521826 30 H 3.738941 4.635105 2.664454 3.233813 3.043659 31 H 2.173042 3.414796 7.755673 8.447861 8.332621 32 H 2.156371 2.757431 7.293811 8.212329 7.762510 33 H 2.814368 2.168101 7.628004 8.402274 7.833787 34 H 1.091754 3.348124 5.629447 6.177732 6.277750 35 H 1.084714 3.493731 5.235836 5.976472 5.980997 36 H 5.911732 4.994918 7.314079 7.791417 6.975162 37 H 5.810754 6.323537 3.966667 3.900805 3.903365 38 H 3.445444 2.181342 8.456264 9.399251 8.620185 39 O 4.923202 5.583452 2.840846 4.085000 3.211168 40 H 5.851854 6.513437 3.060652 4.193440 3.384878 41 O 5.117358 6.855573 2.781272 3.139100 4.040086 42 H 4.762886 6.768634 3.598586 3.893871 4.867414 16 17 18 19 20 16 C 0.000000 17 C 2.400826 0.000000 18 C 1.388899 1.388802 0.000000 19 H 2.142612 3.854938 3.385817 0.000000 20 H 3.852620 2.140089 3.383196 4.276129 0.000000 21 H 1.083506 3.383440 2.145537 2.466399 4.936106 22 H 3.384193 1.083478 2.146627 4.938398 2.462428 23 H 2.148596 2.148100 1.083185 4.280733 4.277750 24 H 8.880123 7.848621 8.851079 8.212997 6.056961 25 H 8.702007 7.570747 8.532683 8.355396 6.080555 26 C 8.956624 8.648130 9.313227 7.817745 7.169633 27 C 9.303645 8.687842 9.455852 8.483365 7.223702 28 H 6.172377 5.715885 5.845230 6.914358 6.169106 29 H 8.031082 7.141330 7.873872 7.892184 6.178350 30 H 3.989745 3.836924 4.249535 3.613323 3.300105 31 H 9.544888 9.442094 10.001198 8.295231 8.080109 32 H 9.379805 8.986191 9.729702 8.162480 7.329489 33 H 9.254315 8.738462 9.408758 8.529684 7.493937 34 H 7.202919 7.289059 7.706125 6.054269 6.231609 35 H 7.199067 7.202569 7.742097 5.807399 5.813174 36 H 7.943161 7.140235 7.628565 8.298825 6.870840 37 H 3.795092 3.798646 3.741218 4.446776 4.445851 38 H 10.357260 9.651777 10.473168 9.534105 8.105712 39 O 5.226762 4.573262 5.428736 4.389828 2.806618 40 H 5.263647 4.642425 5.452805 4.499702 3.051328 41 O 4.507186 5.178600 5.370825 2.725566 4.361591 42 H 5.269141 6.027983 6.197165 3.332434 5.136597 21 22 23 24 25 21 H 0.000000 22 H 4.280305 0.000000 23 H 2.474092 2.475201 0.000000 24 H 9.803660 8.081009 9.753406 0.000000 25 H 9.593655 7.692304 9.315302 1.752296 0.000000 26 C 9.681475 9.164872 10.260095 2.755902 3.432992 27 C 10.081894 9.046327 10.327599 2.157509 2.223358 28 H 6.598817 5.816984 6.042370 7.395733 6.075247 29 H 8.793964 7.295094 8.533505 3.599850 2.055193 30 H 4.766039 4.534227 5.147894 5.214043 4.929577 31 H 10.187191 10.011984 10.935992 3.789121 4.316509 32 H 10.149383 9.490487 10.716894 2.623208 3.801797 33 H 9.968243 9.097226 10.219058 3.061340 2.518716 34 H 7.807407 7.945783 8.617885 4.018020 4.137655 35 H 7.891675 7.894849 8.756824 3.689619 4.491035 36 H 8.544653 7.167577 8.014600 5.985348 4.382989 37 H 4.277360 4.280546 4.189708 7.090642 6.276396 38 H 11.152962 9.957923 11.340597 2.457121 2.652724 39 O 6.174041 5.166305 6.475261 5.346168 6.137894 40 H 6.180442 5.217542 6.464639 6.227258 7.041122 41 O 5.099858 6.131246 6.417964 6.882423 7.576302 42 H 5.786716 6.982421 7.240265 6.794060 7.586127 26 27 28 29 30 26 C 0.000000 27 C 1.531176 0.000000 28 H 7.553948 6.986888 0.000000 29 H 4.127222 3.042932 4.262816 0.000000 30 H 5.150596 5.343736 4.288978 4.286993 0.000000 31 H 1.089471 2.186219 7.997604 4.736135 5.792090 32 H 1.092268 2.152435 8.435847 4.909446 5.720262 33 H 2.162098 1.093751 6.330955 2.529665 5.268223 34 H 2.196122 2.963173 6.097262 3.883619 3.509378 35 H 2.230335 3.423127 7.312655 4.924968 3.850328 36 H 6.338340 5.377432 2.475320 2.436632 4.940705 37 H 7.082021 6.969535 2.481093 4.936853 2.472099 38 H 2.186205 1.089823 7.865110 3.740898 6.408195 39 O 6.046100 6.591029 7.968089 6.801652 3.971059 40 H 6.968470 7.537701 8.649320 7.711655 4.709316 41 O 6.481836 7.417384 8.242895 7.755451 4.044930 42 H 6.061267 7.147750 8.566269 7.802807 4.360998 31 32 33 34 35 31 H 0.000000 32 H 1.759277 0.000000 33 H 2.466290 3.051933 0.000000 34 H 2.428369 3.053984 2.887925 0.000000 35 H 2.751821 2.431147 3.873288 1.753883 0.000000 36 H 6.780077 7.223876 4.635010 5.514312 6.818841 37 H 7.594598 7.830922 6.571218 5.297328 6.125841 38 H 2.611096 2.451854 1.761588 3.971549 4.287174 39 O 6.911025 5.875510 7.157302 5.490567 4.341831 40 H 7.816942 6.749382 8.116489 6.400951 5.213471 41 O 7.018213 6.496288 7.782857 5.290312 4.289954 42 H 6.490373 6.048588 7.527728 4.927216 3.835595 36 37 38 39 40 36 H 0.000000 37 H 4.284828 0.000000 38 H 6.047796 8.002729 0.000000 39 O 8.228700 6.110838 7.390155 0.000000 40 H 9.051692 6.688533 8.316182 0.959971 0.000000 41 O 8.923195 6.011983 8.342228 2.690244 2.834157 42 H 9.098429 6.428832 8.043125 3.234496 3.492704 41 42 41 O 0.000000 42 H 0.959511 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3656486 0.1938809 0.1420993 Leave Link 202 at Thu Mar 1 07:40:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1995.2066325853 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030718315 Hartrees. Nuclear repulsion after empirical dispersion term = 1995.2035607538 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3600 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.47% GePol: Cavity surface area = 398.906 Ang**2 GePol: Cavity volume = 502.618 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153386240 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1995.1882221297 Hartrees. Leave Link 301 at Thu Mar 1 07:40:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44013 LenP2D= 94793. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 07:40:41 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 07:40:42 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000014 0.000022 -0.000013 Rot= 1.000000 0.000002 0.000000 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46370015112 Leave Link 401 at Thu Mar 1 07:40:50 2018, MaxMem= 3087007744 cpu: 95.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38880000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 1919 397. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3253. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-14 for 3039 849. E= -1478.98656287917 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98656287917 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=8.17D-04 OVMax= 1.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98658773659 Delta-E= -0.000024857425 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98658773659 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.105D+01 Coeff: -0.546D-01 0.105D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=2.40D-04 DE=-2.49D-05 OVMax= 5.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.13D+00 E= -1478.98658890946 Delta-E= -0.000001172870 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98658890946 IErMin= 3 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.530D+00 0.528D+00 Coeff: -0.586D-01 0.530D+00 0.528D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.14D-04 DE=-1.17D-06 OVMax= 2.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.16D+00 9.08D-01 E= -1478.98658956056 Delta-E= -0.000000651098 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98658956056 IErMin= 4 ErrMin= 6.32D-06 ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02-0.329D-01 0.164D+00 0.877D+00 Coeff: -0.768D-02-0.329D-01 0.164D+00 0.877D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=4.87D-05 DE=-6.51D-07 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.16D+00 1.04D+00 1.08D+00 E= -1478.98658963470 Delta-E= -0.000000074141 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98658963470 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 5.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-02-0.806D-01-0.688D-02 0.363D+00 0.720D+00 Coeff: 0.409D-02-0.806D-01-0.688D-02 0.363D+00 0.720D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=3.76D-05 DE=-7.41D-08 OVMax= 5.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.17D+00 1.09D+00 1.25D+00 9.47D-01 E= -1478.98658964803 Delta-E= -0.000000013329 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98658964803 IErMin= 6 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.245D-01-0.289D-01 0.274D-02 0.269D+00 0.780D+00 Coeff: 0.263D-02-0.245D-01-0.289D-01 0.274D-02 0.269D+00 0.780D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=7.72D-06 DE=-1.33D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.17D+00 1.10D+00 1.29D+00 1.07D+00 CP: 9.85D-01 E= -1478.98658964980 Delta-E= -0.000000001769 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98658964980 IErMin= 7 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03 0.205D-02-0.124D-01-0.561D-01 0.107D-01 0.343D+00 Coeff-Com: 0.712D+00 Coeff: 0.556D-03 0.205D-02-0.124D-01-0.561D-01 0.107D-01 0.343D+00 Coeff: 0.712D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=5.75D-06 DE=-1.77D-09 OVMax= 7.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.17D+00 1.11D+00 1.31D+00 1.10D+00 CP: 1.13D+00 9.80D-01 E= -1478.98658964992 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98658964992 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-04 0.444D-02-0.181D-02-0.264D-01-0.309D-01 0.552D-01 Coeff-Com: 0.328D+00 0.671D+00 Coeff: -0.863D-04 0.444D-02-0.181D-02-0.264D-01-0.309D-01 0.552D-01 Coeff: 0.328D+00 0.671D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=6.66D-07 DE=-1.22D-10 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.17D+00 1.11D+00 1.32D+00 1.12D+00 CP: 1.14D+00 1.05D+00 9.05D-01 E= -1478.98658965000 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98658965000 IErMin= 9 ErrMin= 5.26D-08 ErrMax= 5.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.182D-02 0.276D-03-0.678D-02-0.149D-01-0.781D-02 Coeff-Com: 0.725D-01 0.291D+00 0.664D+00 Coeff: -0.900D-04 0.182D-02 0.276D-03-0.678D-02-0.149D-01-0.781D-02 Coeff: 0.725D-01 0.291D+00 0.664D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.44D-09 MaxDP=4.94D-07 DE=-8.14D-11 OVMax= 5.00D-07 Error on total polarization charges = 0.00880 SCF Done: E(RM062X) = -1478.98658965 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473670985877D+03 PE=-7.470565413150D+03 EE= 2.522719615494D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.63 (included in total energy above) Leave Link 502 at Thu Mar 1 07:57:48 2018, MaxMem= 3087007744 cpu: 12159.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 07:57:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56401739D+02 Leave Link 801 at Thu Mar 1 07:57:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 07:57:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 07:57:49 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 07:57:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 07:57:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44013 LenP2D= 94793. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 07:58:12 2018, MaxMem= 3087007744 cpu: 264.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 07:58:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:02:39 2018, MaxMem= 3087007744 cpu: 3204.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.57591965D+00-8.89388885D-01 1.93920349D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002908884 0.000855833 -0.000919966 2 6 -0.000621690 0.000055319 -0.000229361 3 6 -0.000414776 0.000057847 -0.000533349 4 6 -0.000355054 -0.000053967 0.000241802 5 6 0.000027058 -0.000002087 -0.000516567 6 6 0.000046496 -0.000101449 0.000247224 7 6 0.000255810 -0.000068730 -0.000102551 8 8 0.001368583 0.000158052 0.000771196 9 14 0.001744060 -0.000330835 0.000626912 10 1 0.000039217 0.000089438 -0.000019074 11 6 -0.000609939 0.000413595 -0.000761095 12 6 -0.000779640 0.000062881 0.000111672 13 6 0.000338058 -0.000093685 0.000056632 14 6 0.000207506 -0.000051796 -0.000071456 15 6 0.000211227 -0.000034642 0.000057987 16 6 -0.000001160 0.000029085 -0.000159609 17 6 -0.000005909 0.000041614 -0.000036170 18 6 -0.000099271 0.000064113 -0.000139562 19 1 0.000025131 -0.000007559 -0.000006613 20 1 0.000026271 -0.000006299 0.000013610 21 1 -0.000006247 0.000004468 -0.000020329 22 1 -0.000007032 0.000005763 -0.000002021 23 1 -0.000020548 0.000009141 -0.000017095 24 1 -0.000047137 -0.000031470 -0.000013690 25 1 -0.000082962 0.000038902 -0.000003948 26 6 -0.000154931 -0.000054843 0.000244242 27 6 -0.000567065 0.000007489 0.000773879 28 1 0.000050071 -0.000008484 -0.000009209 29 1 -0.000046551 0.000007410 -0.000063032 30 1 -0.000046657 -0.000005989 0.000056111 31 1 -0.000021820 -0.000009329 0.000057222 32 1 0.000051928 -0.000031925 0.000011795 33 1 -0.000096722 0.000015233 0.000080376 34 1 -0.000129037 0.000044985 -0.000085494 35 1 0.000004915 0.000051741 -0.000124841 36 1 0.000017116 0.000000280 -0.000070207 37 1 0.000016365 -0.000013281 0.000042492 38 1 -0.000023469 -0.000018878 0.000110230 39 8 0.001058347 -0.000387093 0.000159825 40 1 0.000071264 -0.000017878 0.000008065 41 8 0.001394385 -0.000667552 0.000245457 42 1 0.000092690 -0.000015416 -0.000011494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908884 RMS 0.000441131 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:02:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 300 Point Number: 58 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.882523 -0.318043 -1.100498 2 6 1.799609 -0.442636 0.703294 3 6 2.982409 -0.533872 1.443022 4 6 0.573724 -0.470594 1.367255 5 6 2.934850 -0.632959 2.825517 6 6 0.536722 -0.556877 2.750947 7 6 1.712110 -0.634555 3.482388 8 8 -0.569115 -0.492361 -1.294310 9 14 -1.875638 0.381067 -1.403810 10 1 1.246562 0.804137 -1.603487 11 6 1.705211 -1.899497 -1.987376 12 6 3.647151 -0.085495 -1.564623 13 6 -2.543936 0.957899 0.262983 14 6 -3.493997 0.221501 0.976532 15 6 -2.018048 2.097559 0.879688 16 6 -3.895960 0.598920 2.252564 17 6 -2.412137 2.483761 2.154545 18 6 -3.352285 1.730879 2.845966 19 1 -3.930132 -0.659610 0.518862 20 1 -1.283423 2.694673 0.348582 21 1 -4.636126 0.012950 2.784333 22 1 -1.987917 3.371114 2.609040 23 1 -3.663906 2.028375 3.839785 24 1 3.628144 0.536929 -2.463431 25 1 4.242252 0.444546 -0.824871 26 6 3.024997 -2.138919 -2.729977 27 6 4.151588 -1.485601 -1.924704 28 1 1.678401 -0.700668 4.562501 29 1 3.948797 -0.533936 0.958462 30 1 -0.333515 -0.435630 0.783972 31 1 3.196108 -3.204369 -2.879926 32 1 2.973619 -1.672771 -3.716444 33 1 4.341683 -2.064890 -1.016640 34 1 1.519907 -2.647044 -1.213579 35 1 0.817027 -1.848446 -2.607963 36 1 3.857027 -0.703798 3.387432 37 1 -0.423260 -0.561123 3.251253 38 1 5.083294 -1.442808 -2.488448 39 8 -1.572632 1.761986 -2.282684 40 1 -2.346060 2.293978 -2.483529 41 8 -3.181883 -0.385025 -2.087560 42 1 -2.952970 -1.142460 -2.630285 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.45927 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. Point Number 59 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:02:40 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.877769 -0.316681 -1.101990 2 6 0 1.796973 -0.442408 0.702324 3 6 0 2.980663 -0.533633 1.440776 4 6 0 0.572226 -0.470820 1.368293 5 6 0 2.934964 -0.632971 2.823346 6 6 0 0.536922 -0.557299 2.752001 7 6 0 1.713185 -0.634843 3.481966 8 8 0 -0.564776 -0.491811 -1.291889 9 14 0 -1.872462 0.380472 -1.402680 10 1 0 1.248143 0.809195 -1.604732 11 6 0 1.702668 -1.897771 -1.990561 12 6 0 3.643823 -0.085235 -1.564147 13 6 0 -2.542506 0.957503 0.263221 14 6 0 -3.493118 0.221279 0.976226 15 6 0 -2.017156 2.097410 0.879931 16 6 0 -3.895962 0.599038 2.251887 17 6 0 -2.412161 2.483933 2.154392 18 6 0 -3.352701 1.731143 2.845375 19 1 0 -3.928864 -0.659997 0.518512 20 1 0 -1.282092 2.694362 0.349252 21 1 0 -4.636445 0.013166 2.783313 22 1 0 -1.988269 3.371407 2.608943 23 1 0 -3.664942 2.028833 3.838939 24 1 0 3.625724 0.535429 -2.464236 25 1 0 4.238097 0.446545 -0.824968 26 6 0 3.024368 -2.139153 -2.728940 27 6 0 4.149196 -1.485550 -1.921466 28 1 0 1.680923 -0.701096 4.562115 29 1 0 3.946510 -0.533583 0.955231 30 1 0 -0.335922 -0.435924 0.786710 31 1 0 3.195075 -3.204936 -2.877055 32 1 0 2.976171 -1.674245 -3.716156 33 1 0 4.336903 -2.064156 -1.012460 34 1 0 1.513396 -2.645069 -1.217489 35 1 0 0.816902 -1.845958 -2.614438 36 1 0 3.857952 -0.703791 3.383939 37 1 0 -0.422482 -0.561778 3.253419 38 1 0 5.082267 -1.443705 -2.483049 39 8 0 -1.569312 1.760781 -2.282188 40 1 0 -2.342507 2.293079 -2.483126 41 8 0 -3.177467 -0.387132 -2.086768 42 1 0 -2.948237 -1.143376 -2.631014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.810493 0.000000 3 C 2.780126 1.398126 0.000000 4 C 2.798303 1.394391 2.410346 0.000000 5 C 4.077495 2.414554 1.386887 2.779568 0.000000 6 C 4.087666 2.408756 2.773400 1.386857 2.400296 7 C 4.597931 2.787555 2.404829 2.407552 1.387994 8 O 2.456167 3.091469 4.476533 2.893058 5.404004 9 Si 3.826313 4.309632 5.698566 3.792030 6.480564 10 H 1.384477 2.681460 3.752324 3.306687 4.953088 11 C 1.822105 3.062451 3.907457 3.820470 5.127570 12 C 1.840137 2.945389 3.109727 4.264104 4.478012 13 C 4.798560 4.580790 5.840850 3.600396 6.251922 14 C 5.784013 5.338591 6.534183 4.142432 6.742539 15 C 4.992623 4.585825 5.675838 3.679565 5.979576 16 C 6.739659 5.991266 7.016326 4.678680 6.964622 17 C 6.070499 5.328112 6.220732 4.272597 6.225298 18 C 6.865354 5.986328 6.871216 4.736609 6.717459 19 H 6.038285 5.732917 6.971952 4.584510 7.240519 20 H 4.599696 4.409606 5.457331 3.807271 5.914038 21 H 7.592059 6.776941 7.753821 5.419112 7.599034 22 H 6.505326 5.701617 6.426838 4.781010 6.349743 23 H 7.786903 6.765936 7.515417 5.505084 7.188559 24 H 2.374269 3.785181 4.099770 5.002466 5.459014 25 H 2.496078 3.013627 2.770467 4.369275 4.021655 26 C 2.698715 4.019828 4.468348 5.058029 5.753647 27 C 2.682756 3.674966 3.684601 4.964565 4.971367 28 H 5.680546 3.870190 3.385281 3.388618 2.144895 29 H 2.925559 2.166284 1.081024 3.400052 2.126724 30 H 2.912358 2.134573 3.381876 1.078977 3.858161 31 H 3.637055 4.732675 5.081880 5.690142 6.259172 32 H 3.143777 4.736127 5.281568 5.751418 6.622012 33 H 3.018116 3.467246 3.193783 4.730697 4.327485 34 H 2.359554 2.935611 3.698298 3.507054 4.732625 35 H 2.398255 3.732479 4.780044 4.220547 5.960454 36 H 4.918794 3.392199 2.138801 3.861748 1.082214 37 H 4.931614 3.383536 3.855887 2.133406 3.385627 38 H 3.666922 4.684267 4.543277 6.009976 5.781524 39 O 4.194172 5.009313 6.310869 4.784583 7.216996 40 H 5.150642 5.896208 7.191902 5.564911 8.035677 41 O 5.150744 5.703257 7.098422 5.099476 7.844200 42 H 5.129490 5.841191 7.218249 5.370330 8.038818 6 7 8 9 10 6 C 0.000000 7 C 1.386527 0.000000 8 O 4.191786 5.291432 0.000000 9 Si 4.893457 6.143899 1.575816 0.000000 10 H 4.621067 5.308108 2.253256 3.156391 0.000000 11 C 5.064359 5.616374 2.757928 4.279901 2.771845 12 C 5.338990 5.430717 4.236948 5.538263 2.557525 13 C 4.239284 5.568375 2.903497 1.886041 4.228506 14 C 4.472223 5.840999 3.772006 2.882891 5.430151 15 C 4.132244 5.305774 3.678352 2.859917 4.300607 16 C 4.608437 5.873508 4.984486 4.183083 6.432689 17 C 4.278238 5.339260 4.913729 4.167564 5.507593 18 C 4.513851 5.627285 5.461776 4.696955 6.466931 19 H 4.994223 6.373022 3.823994 3.000390 5.785161 20 H 4.433431 5.465271 3.655077 2.961738 3.711333 21 H 5.204818 6.420735 5.782799 5.029617 7.383561 22 H 4.672450 5.523855 5.671620 5.005219 5.898673 23 H 5.052244 6.012225 6.503081 5.779675 7.433671 24 H 6.159861 6.354893 4.471008 5.601872 2.542949 25 H 5.244150 5.108255 4.915904 6.138164 3.111169 26 C 6.223373 6.523612 4.202477 5.664488 3.620992 27 C 5.979254 5.987899 4.858541 6.325468 3.712451 28 H 2.146142 1.082659 6.273462 7.026742 6.363825 29 H 3.854120 3.373779 5.040139 6.344737 3.954447 30 H 2.153824 3.391580 2.091906 2.796585 3.127071 31 H 6.764764 7.017017 4.900029 6.380350 4.639246 32 H 7.002469 7.381630 4.451239 5.751807 3.689400 33 H 5.557125 5.396915 5.155270 6.684661 4.259974 34 H 4.590113 5.115252 2.993469 4.544472 3.486009 35 H 5.526093 6.279830 2.343477 3.695677 2.873206 36 H 3.383792 2.148113 6.439629 7.544866 5.829843 37 H 1.082541 2.149104 4.548073 4.966844 5.317160 38 H 6.989394 6.898288 5.849278 7.270700 4.532936 39 O 5.928977 7.052608 2.657810 1.664539 3.050002 40 H 6.619843 7.784837 3.512119 2.246413 3.983247 41 O 6.102403 7.415567 2.732937 1.661394 4.609726 42 H 6.439461 7.704283 2.810459 2.233430 4.740822 11 12 13 14 15 11 C 0.000000 12 C 2.689833 0.000000 13 C 5.590494 6.534313 0.000000 14 C 6.347314 7.581779 1.397878 0.000000 15 C 6.167519 6.540958 1.398468 2.389059 0.000000 16 C 7.455004 8.478131 2.432105 1.390071 2.767181 17 C 7.301492 7.556659 2.433826 2.770586 1.389130 18 C 7.881120 8.467258 2.814685 2.406891 2.404330 19 H 6.288218 7.874859 2.145569 1.084446 3.374691 20 H 5.955771 5.970920 2.147726 3.376074 1.085492 21 H 8.162469 9.352696 3.409870 2.148505 3.850664 22 H 7.908394 7.815594 3.411235 3.854042 2.147879 23 H 8.843785 9.331702 3.897867 3.389971 3.387570 24 H 3.137352 1.093486 6.757532 7.912862 6.742799 25 H 3.644562 1.087353 6.886350 7.941457 6.690309 26 C 1.533089 2.441116 7.037926 7.859868 7.509287 27 C 2.481975 1.531001 7.451191 8.349542 7.662201 28 H 6.661086 6.462456 6.250503 6.362395 5.921646 29 H 3.946332 2.576801 6.693994 7.477856 6.518674 30 H 3.742470 4.635502 2.661709 3.230436 3.041877 31 H 2.172977 3.414329 7.752875 8.445037 8.330496 32 H 2.156259 2.757147 7.295022 8.213596 7.764194 33 H 2.814882 2.168144 7.621290 8.395672 7.827761 34 H 1.091750 3.348378 5.623288 6.171995 6.273362 35 H 1.084660 3.492096 5.236978 5.978512 5.982696 36 H 5.912368 4.991194 7.311953 7.790447 6.973785 37 H 5.813817 6.322252 3.967872 3.902255 3.904832 38 H 3.445346 2.181501 8.452513 9.395530 8.616898 39 O 4.916900 5.576749 2.841033 4.085139 3.211367 40 H 5.845450 6.506692 3.060422 4.193253 3.384419 41 O 5.109501 6.847939 2.780947 3.138747 4.039872 42 H 4.755019 6.761148 3.599292 3.895043 4.867888 16 17 18 19 20 16 C 0.000000 17 C 2.400833 0.000000 18 C 1.388892 1.388800 0.000000 19 H 2.142625 3.854969 3.385824 0.000000 20 H 3.852625 2.140062 3.383170 4.276187 0.000000 21 H 1.083501 3.383441 2.145529 2.466403 4.936107 22 H 3.384200 1.083472 2.146635 4.938423 2.462372 23 H 2.148585 2.148086 1.083182 4.280735 4.277712 24 H 8.878155 7.847576 8.849865 8.209606 6.055028 25 H 8.697886 7.566603 8.528882 8.350367 6.074863 26 C 8.955295 8.647295 9.312314 7.815452 7.168245 27 C 9.299837 8.684517 9.452426 8.478802 7.219884 28 H 6.174880 5.717943 5.848106 6.915354 6.169019 29 H 8.029229 7.139754 7.872745 7.888487 6.174554 30 H 3.986450 3.834956 4.246792 3.609899 3.299288 31 H 9.542488 9.440328 9.999223 8.291990 8.078107 32 H 9.381449 8.988210 9.731648 8.163371 7.331104 33 H 9.248169 8.732922 9.403042 8.522819 7.488048 34 H 7.198747 7.286031 7.703051 6.047513 6.227275 35 H 7.202098 7.205314 7.745373 5.808974 5.814099 36 H 7.943683 7.140567 7.629710 8.297415 6.868538 37 H 3.796792 3.800400 3.743016 4.447930 4.446973 38 H 10.353793 9.648764 10.469978 9.530165 8.102506 39 O 5.226929 4.573466 5.428928 4.389940 2.806875 40 H 5.263396 4.641966 5.452447 4.499668 3.050881 41 O 4.506961 5.178431 5.370645 2.725168 4.361450 42 H 5.270381 6.028670 6.198168 3.333887 5.136756 21 22 23 24 25 21 H 0.000000 22 H 4.280307 0.000000 23 H 2.474082 2.475203 0.000000 24 H 9.801682 8.080646 9.752645 0.000000 25 H 9.589839 7.688576 9.312019 1.752170 0.000000 26 C 9.680159 9.164377 10.259436 2.754104 3.432795 27 C 10.078124 9.043402 10.324433 2.157076 2.223332 28 H 6.601775 5.819203 6.045971 7.394650 6.072634 29 H 8.792493 7.294197 8.533226 3.597005 2.052994 30 H 4.762626 4.532831 5.145241 5.216015 4.929291 31 H 10.184726 10.010570 10.934201 3.787639 4.316512 32 H 10.150979 9.492689 10.718985 2.621427 3.801207 33 H 9.962135 9.092178 10.213626 3.061253 2.519630 34 H 7.803408 7.943627 8.615568 4.016450 4.139582 35 H 7.895002 7.897695 8.760537 3.685518 4.490250 36 H 8.545733 7.168414 8.016744 5.982536 4.379804 37 H 4.278907 4.282171 4.191378 7.091080 6.274628 38 H 11.149458 9.955208 11.337536 2.457406 2.652338 39 O 6.174202 5.166507 6.475470 5.340696 6.129984 40 H 6.180253 5.217033 6.464299 6.221694 7.033031 41 O 5.099661 6.131110 6.417829 6.875828 7.568206 42 H 5.788141 6.982976 7.241331 6.786985 7.578459 26 27 28 29 30 26 C 0.000000 27 C 1.531159 0.000000 28 H 7.551976 6.981731 0.000000 29 H 4.123266 3.036892 4.262693 0.000000 30 H 5.152896 5.343427 4.288550 4.286859 0.000000 31 H 1.089482 2.186272 7.993943 4.731512 5.792973 32 H 1.092272 2.152326 8.435310 4.905561 5.725312 33 H 2.162100 1.093760 6.323610 2.523265 5.265305 34 H 2.196240 2.964373 6.100075 3.885760 3.509574 35 H 2.229794 3.422614 7.318480 4.925374 3.858109 36 H 6.334226 5.370595 2.475391 2.436274 4.940236 37 H 7.082197 6.966566 2.481210 4.936654 2.471435 38 H 2.186106 1.089838 7.858431 3.733636 6.408097 39 O 6.042431 6.585599 7.966765 6.794798 3.970503 40 H 6.964802 7.532311 8.648033 7.704807 4.708042 41 O 6.476475 7.410387 8.240762 7.747662 4.041489 42 H 6.055838 7.141015 8.565385 7.795546 4.359531 31 32 33 34 35 31 H 0.000000 32 H 1.759269 0.000000 33 H 2.466145 3.051819 0.000000 34 H 2.428097 3.053776 2.889929 0.000000 35 H 2.751635 2.430167 3.873545 1.753610 0.000000 36 H 6.774598 7.220157 4.626911 5.517122 6.821514 37 H 7.593136 7.833480 6.565562 5.298749 6.133265 38 H 2.611259 2.451396 1.761579 3.972626 4.286305 39 O 6.907358 5.875124 7.150226 5.481622 4.337392 40 H 7.813333 6.748953 8.109431 6.391801 5.208717 41 O 7.012408 6.494523 7.773822 5.278079 4.285043 42 H 6.484662 6.046318 7.519362 4.915211 3.830165 36 37 38 39 40 36 H 0.000000 37 H 4.284778 0.000000 38 H 6.038871 7.999195 0.000000 39 O 8.224008 6.111665 7.385972 0.000000 40 H 9.047064 6.689145 8.312089 0.959973 0.000000 41 O 8.917737 6.011493 8.336462 2.690331 2.835098 42 H 9.093794 6.429949 8.037480 3.233767 3.492564 41 42 41 O 0.000000 42 H 0.959508 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3658924 0.1940744 0.1422376 Leave Link 202 at Thu Mar 1 08:02:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1995.8113951223 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030725725 Hartrees. Nuclear repulsion after empirical dispersion term = 1995.8083225498 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3597 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.56% GePol: Cavity surface area = 398.731 Ang**2 GePol: Cavity volume = 502.451 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153354712 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1995.7929870787 Hartrees. Leave Link 301 at Thu Mar 1 08:02:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44021 LenP2D= 94821. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:02:44 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:02:44 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000022 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46356749133 Leave Link 401 at Thu Mar 1 08:02:52 2018, MaxMem= 3087007744 cpu: 96.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38815227. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3253. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1899 1266. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-14 for 3038 850. E= -1478.98669499817 DIIS: error= 1.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98669499817 IErMin= 1 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.688 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=8.20D-04 OVMax= 1.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98672005627 Delta-E= -0.000025058104 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98672005627 IErMin= 2 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.105D+01 Coeff: -0.532D-01 0.105D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.49D-04 DE=-2.51D-05 OVMax= 5.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.13D+00 E= -1478.98672126177 Delta-E= -0.000001205495 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98672126177 IErMin= 3 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 8.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.530D+00 0.529D+00 Coeff: -0.584D-01 0.530D+00 0.529D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.17D-04 DE=-1.21D-06 OVMax= 2.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.16D+00 9.14D-01 E= -1478.98672192977 Delta-E= -0.000000668004 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98672192977 IErMin= 4 ErrMin= 6.77D-06 ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-02-0.354D-01 0.163D+00 0.880D+00 Coeff: -0.766D-02-0.354D-01 0.163D+00 0.880D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=5.10D-05 DE=-6.68D-07 OVMax= 1.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 1.16D+00 1.05D+00 1.09D+00 E= -1478.98672200777 Delta-E= -0.000000077993 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98672200777 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.824D-01-0.882D-02 0.364D+00 0.723D+00 Coeff: 0.419D-02-0.824D-01-0.882D-02 0.364D+00 0.723D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=3.90D-05 DE=-7.80D-08 OVMax= 5.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.17D+00 1.10D+00 1.26D+00 9.47D-01 E= -1478.98672202166 Delta-E= -0.000000013898 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98672202166 IErMin= 6 ErrMin= 9.12D-07 ErrMax= 9.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.249D-01-0.297D-01 0.280D-02 0.271D+00 0.778D+00 Coeff: 0.268D-02-0.249D-01-0.297D-01 0.280D-02 0.271D+00 0.778D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=7.91D-06 DE=-1.39D-08 OVMax= 2.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.30D+00 1.07D+00 CP: 9.84D-01 E= -1478.98672202358 Delta-E= -0.000000001920 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98672202358 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-03 0.202D-02-0.125D-01-0.554D-01 0.126D-01 0.343D+00 Coeff-Com: 0.710D+00 Coeff: 0.569D-03 0.202D-02-0.125D-01-0.554D-01 0.126D-01 0.343D+00 Coeff: 0.710D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=5.73D-06 DE=-1.92D-09 OVMax= 7.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.32D+00 1.10D+00 CP: 1.13D+00 9.77D-01 E= -1478.98672202389 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98672202389 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 2.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-04 0.445D-02-0.175D-02-0.261D-01-0.301D-01 0.557D-01 Coeff-Com: 0.327D+00 0.671D+00 Coeff: -0.833D-04 0.445D-02-0.175D-02-0.261D-01-0.301D-01 0.557D-01 Coeff: 0.327D+00 0.671D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=6.73D-07 DE=-3.06D-10 OVMax= 2.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.17D+00 1.12D+00 1.32D+00 1.12D+00 CP: 1.14D+00 1.04D+00 9.07D-01 E= -1478.98672202391 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98672202391 IErMin= 9 ErrMin= 5.44D-08 ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.183D-02 0.311D-03-0.672D-02-0.149D-01-0.766D-02 Coeff-Com: 0.723D-01 0.292D+00 0.663D+00 Coeff: -0.904D-04 0.183D-02 0.311D-03-0.672D-02-0.149D-01-0.766D-02 Coeff: 0.723D-01 0.292D+00 0.663D+00 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=5.07D-07 DE=-1.64D-11 OVMax= 5.14D-07 Error on total polarization charges = 0.00881 SCF Done: E(RM062X) = -1478.98672202 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0036 KE= 1.473668639659D+03 PE=-7.471767111428D+03 EE= 2.523318762666D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.62 (included in total energy above) Leave Link 502 at Thu Mar 1 08:19:53 2018, MaxMem= 3087007744 cpu: 12187.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:19:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56828672D+02 Leave Link 801 at Thu Mar 1 08:19:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 08:19:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:19:54 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 08:19:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 08:19:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44021 LenP2D= 94821. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 08:20:17 2018, MaxMem= 3087007744 cpu: 265.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 08:20:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:24:45 2018, MaxMem= 3087007744 cpu: 3211.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.54210898D+00-8.82968662D-01 1.90075220D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003056591 0.000862573 -0.000950846 2 6 -0.000644181 0.000054794 -0.000233905 3 6 -0.000430433 0.000057009 -0.000548321 4 6 -0.000366079 -0.000054931 0.000255250 5 6 0.000027187 -0.000003735 -0.000531114 6 6 0.000049029 -0.000102255 0.000260467 7 6 0.000264985 -0.000070229 -0.000101980 8 8 0.001442769 0.000190475 0.000785647 9 14 0.001815295 -0.000327309 0.000643064 10 1 0.000040561 0.000091685 -0.000019867 11 6 -0.000618389 0.000408804 -0.000776401 12 6 -0.000818718 0.000065516 0.000114736 13 6 0.000352840 -0.000098711 0.000057918 14 6 0.000216564 -0.000055188 -0.000076064 15 6 0.000219523 -0.000036641 0.000059430 16 6 0.000000171 0.000028015 -0.000167202 17 6 -0.000005599 0.000041492 -0.000038143 18 6 -0.000101359 0.000063608 -0.000145410 19 1 0.000026161 -0.000007949 -0.000007017 20 1 0.000027236 -0.000006499 0.000014097 21 1 -0.000006354 0.000004400 -0.000021252 22 1 -0.000007265 0.000005835 -0.000002139 23 1 -0.000021109 0.000009133 -0.000017724 24 1 -0.000050100 -0.000031836 -0.000014191 25 1 -0.000086899 0.000040424 -0.000004185 26 6 -0.000156287 -0.000058849 0.000252085 27 6 -0.000584654 0.000018212 0.000789097 28 1 0.000051839 -0.000008608 -0.000009152 29 1 -0.000048212 0.000007567 -0.000064867 30 1 -0.000048478 -0.000005904 0.000058855 31 1 -0.000021386 -0.000009756 0.000058767 32 1 0.000052735 -0.000032948 0.000012027 33 1 -0.000098186 0.000016128 0.000082020 34 1 -0.000130255 0.000044162 -0.000086206 35 1 0.000004993 0.000049918 -0.000127711 36 1 0.000017663 0.000000139 -0.000072358 37 1 0.000017009 -0.000013295 0.000044364 38 1 -0.000024416 -0.000017433 0.000111947 39 8 0.001077922 -0.000390369 0.000160417 40 1 0.000072036 -0.000018474 0.000008278 41 8 0.001452553 -0.000694688 0.000260773 42 1 0.000095877 -0.000014283 -0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056591 RMS 0.000458725 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:24:45 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 300 Point Number: 59 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.877769 -0.316681 -1.101990 2 6 1.796973 -0.442408 0.702324 3 6 2.980663 -0.533633 1.440776 4 6 0.572226 -0.470820 1.368293 5 6 2.934964 -0.632971 2.823346 6 6 0.536922 -0.557299 2.752001 7 6 1.713185 -0.634843 3.481966 8 8 -0.564776 -0.491811 -1.291889 9 14 -1.872462 0.380472 -1.402680 10 1 1.248143 0.809195 -1.604732 11 6 1.702668 -1.897771 -1.990561 12 6 3.643823 -0.085235 -1.564147 13 6 -2.542506 0.957503 0.263221 14 6 -3.493118 0.221279 0.976226 15 6 -2.017156 2.097410 0.879931 16 6 -3.895962 0.599038 2.251887 17 6 -2.412161 2.483933 2.154392 18 6 -3.352701 1.731143 2.845375 19 1 -3.928864 -0.659997 0.518512 20 1 -1.282092 2.694362 0.349252 21 1 -4.636445 0.013166 2.783313 22 1 -1.988269 3.371407 2.608943 23 1 -3.664942 2.028833 3.838939 24 1 3.625724 0.535429 -2.464236 25 1 4.238097 0.446545 -0.824968 26 6 3.024368 -2.139153 -2.728940 27 6 4.149196 -1.485550 -1.921466 28 1 1.680923 -0.701096 4.562115 29 1 3.946510 -0.533583 0.955231 30 1 -0.335922 -0.435924 0.786710 31 1 3.195075 -3.204936 -2.877055 32 1 2.976171 -1.674245 -3.716156 33 1 4.336903 -2.064156 -1.012460 34 1 1.513396 -2.645069 -1.217489 35 1 0.816902 -1.845958 -2.614438 36 1 3.857952 -0.703791 3.383939 37 1 -0.422482 -0.561778 3.253419 38 1 5.082267 -1.443705 -2.483049 39 8 -1.569312 1.760781 -2.282188 40 1 -2.342507 2.293079 -2.483126 41 8 -3.177467 -0.387132 -2.086768 42 1 -2.948237 -1.143376 -2.631014 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.57078 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. Point Number 60 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:24:45 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.872949 -0.315357 -1.103477 2 6 0 1.794337 -0.442189 0.701369 3 6 0 2.978916 -0.533405 1.438549 4 6 0 0.570736 -0.471042 1.369350 5 6 0 2.935073 -0.632990 2.821193 6 6 0 0.537124 -0.557710 2.753072 7 6 0 1.714259 -0.635127 3.481561 8 8 0 -0.560361 -0.491180 -1.289509 9 14 0 -1.869274 0.379904 -1.401561 10 1 0 1.249732 0.814211 -1.605984 11 6 0 1.700179 -1.896128 -1.993695 12 6 0 3.640453 -0.084972 -1.563675 13 6 0 -2.541066 0.957100 0.263455 14 6 0 -3.492232 0.221051 0.975912 15 6 0 -2.016261 2.097257 0.880171 16 6 0 -3.895959 0.599149 2.251204 17 6 0 -2.412183 2.484099 2.154237 18 6 0 -3.353111 1.731396 2.844781 19 1 0 -3.927590 -0.660390 0.518155 20 1 0 -1.280759 2.694052 0.349923 21 1 0 -4.636758 0.013371 2.782284 22 1 0 -1.988620 3.371694 2.608843 23 1 0 -3.665969 2.029275 3.838092 24 1 0 3.623242 0.533955 -2.465024 25 1 0 4.233897 0.448546 -0.825071 26 6 0 3.023754 -2.139395 -2.727909 27 6 0 4.146817 -1.485459 -1.918281 28 1 0 1.683441 -0.701515 4.561743 29 1 0 3.944221 -0.533234 0.952027 30 1 0 -0.338329 -0.436203 0.789484 31 1 0 3.194094 -3.205498 -2.874213 32 1 0 2.978674 -1.675721 -3.715857 33 1 0 4.332212 -2.063396 -1.008362 34 1 0 1.507060 -2.643169 -1.221331 35 1 0 0.816809 -1.843647 -2.620815 36 1 0 3.858871 -0.703791 3.380463 37 1 0 -0.421701 -0.562412 3.255601 38 1 0 5.081216 -1.444503 -2.477747 39 8 0 -1.566048 1.759609 -2.281708 40 1 0 -2.339038 2.292179 -2.482726 41 8 0 -3.173028 -0.389246 -2.085955 42 1 0 -2.943506 -1.144232 -2.631819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.811005 0.000000 3 C 2.780756 1.398206 0.000000 4 C 2.799084 1.394356 2.409980 0.000000 5 C 4.078239 2.414816 1.386919 2.779238 0.000000 6 C 4.088537 2.409027 2.773249 1.386841 2.400098 7 C 4.598915 2.788029 2.404912 2.407489 1.387977 8 O 2.446736 3.083926 4.468844 2.889519 5.397781 9 Si 3.817914 4.303510 5.692565 3.788892 6.476060 10 H 1.384498 2.683098 3.751710 3.311423 4.953248 11 C 1.822409 3.063687 3.908002 3.823164 5.128706 12 C 1.840905 2.943837 3.106779 4.263197 4.474925 13 C 4.792826 4.576625 5.837178 3.598042 6.249681 14 C 5.778993 5.335080 6.531385 4.140229 6.741269 15 C 4.988138 4.582730 5.673091 3.678044 5.978087 16 C 6.735763 5.988809 7.014769 4.677001 6.964628 17 C 6.067290 5.326237 6.219444 4.271617 6.225289 18 C 6.862189 5.984556 6.870325 4.735420 6.718045 19 H 6.032826 5.729016 6.968720 4.582065 7.238845 20 H 4.595084 4.406330 5.454028 3.805928 5.911821 21 H 7.588378 6.774712 7.752617 5.417475 7.599469 22 H 6.502875 5.700432 6.426181 4.780509 6.350224 23 H 7.784344 6.764769 7.515293 5.504175 7.189958 24 H 2.374587 3.784679 4.097840 5.003022 5.457053 25 H 2.497025 3.012454 2.768245 4.368051 4.018943 26 C 2.700045 4.018945 4.465488 5.058481 5.750622 27 C 2.683937 3.672212 3.679498 4.962450 4.965645 28 H 5.681528 3.870663 3.385389 3.388599 2.144946 29 H 2.926216 2.166361 1.080981 3.399769 2.126526 30 H 2.913358 2.134494 3.381544 1.078822 3.857684 31 H 3.637836 4.730749 5.078021 5.689208 6.254801 32 H 3.146068 4.736680 5.279468 5.754020 6.619835 33 H 3.018719 3.462990 3.187422 4.726289 4.320133 34 H 2.359337 2.936599 3.700327 3.508057 4.735192 35 H 2.398628 3.735847 4.782246 4.226821 5.963907 36 H 4.919399 3.392385 2.138780 3.861421 1.082219 37 H 4.932344 3.383692 3.855737 2.133359 3.385502 38 H 3.668319 4.681344 4.537305 6.007679 5.774361 39 O 4.185739 5.003884 6.305150 4.782454 7.212781 40 H 5.142217 5.890672 7.186163 5.562432 8.031463 41 O 5.141265 5.696200 7.091496 5.095252 7.838904 42 H 5.120654 5.835252 7.212217 5.367721 8.034575 6 7 8 9 10 6 C 0.000000 7 C 1.386484 0.000000 8 O 4.189434 5.287507 0.000000 9 Si 4.891916 6.141406 1.576260 0.000000 10 H 4.625078 5.310319 2.254027 3.155726 0.000000 11 C 5.067135 5.618608 2.753143 4.274568 2.774736 12 C 5.337456 5.428380 4.229304 5.531680 2.554578 13 C 4.238879 5.567691 2.903861 1.885932 4.229110 14 C 4.472189 5.841136 3.772966 2.882986 5.431782 15 C 4.132358 5.305651 3.677930 2.859582 4.300452 16 C 4.608949 5.874671 4.985146 4.183086 6.434461 17 C 4.278974 5.340308 4.913341 4.167263 5.507940 18 C 4.514681 5.628868 5.461836 4.696778 6.468130 19 H 4.993902 6.372822 3.825508 3.000697 5.787147 20 H 4.433259 5.464497 3.654096 2.961305 3.709820 21 H 5.205386 6.422223 5.783691 5.029699 7.385730 22 H 4.673372 5.525176 5.670879 5.004837 5.898509 23 H 5.053291 6.014400 6.503060 5.779489 7.434948 24 H 6.159901 6.353963 4.464893 5.596643 2.539693 25 H 5.242308 5.105880 4.907514 6.130721 3.106248 26 C 6.223038 6.521895 4.198986 5.661076 3.623487 27 C 5.975963 5.983201 4.851955 6.319804 3.712023 28 H 2.146163 1.082659 6.270251 7.025115 6.366034 29 H 3.853917 3.373672 5.031651 6.337974 3.952126 30 H 2.153336 3.391160 2.091539 2.794727 3.134284 31 H 6.762884 7.013743 4.896401 6.376637 4.641876 32 H 7.004153 7.381355 4.451412 5.751883 3.693313 33 H 5.551411 5.390087 5.146667 6.677031 4.259044 34 H 4.591926 5.117847 2.984951 4.535535 3.488216 35 H 5.532677 6.285295 2.344811 3.694022 2.877762 36 H 3.383631 2.148091 6.432997 7.540144 5.828944 37 H 1.082544 2.149109 4.547783 4.967150 5.322010 38 H 6.985459 6.892375 5.843640 7.266082 4.532332 39 O 5.928094 7.050563 2.657427 1.664389 3.046144 40 H 6.618742 7.782740 3.512057 2.246417 3.978986 41 O 6.099983 7.412373 2.733266 1.661254 4.608632 42 H 6.438621 7.702426 2.812054 2.233943 4.740367 11 12 13 14 15 11 C 0.000000 12 C 2.688841 0.000000 13 C 5.587826 6.529587 0.000000 14 C 6.345246 7.577490 1.397884 0.000000 15 C 6.165886 6.537043 1.398470 2.389102 0.000000 16 C 7.454014 8.474599 2.432079 1.390080 2.767187 17 C 7.300907 7.553635 2.433802 2.770621 1.389116 18 C 7.880705 8.464256 2.814639 2.406900 2.404311 19 H 6.285556 7.870222 2.145598 1.084442 3.374737 20 H 5.953847 5.966839 2.147756 3.376124 1.085491 21 H 8.161674 9.349292 3.409845 2.148499 3.850664 22 H 7.908258 7.813125 3.411203 3.854071 2.147850 23 H 8.843871 9.329144 3.897819 3.389975 3.387543 24 H 3.134585 1.093525 6.754431 7.909989 6.740789 25 H 3.644572 1.087360 6.880671 7.936521 6.685101 26 C 1.533004 2.440576 7.035891 7.857994 7.507944 27 C 2.482010 1.530853 7.446734 8.345274 7.658376 28 H 6.663419 6.459936 6.250819 6.363718 5.922406 29 H 3.945945 2.573319 6.689857 7.474648 6.515520 30 H 3.746062 4.635885 2.658957 3.227049 3.040083 31 H 2.172912 3.413858 7.750113 8.442255 8.328410 32 H 2.156148 2.756867 7.296177 8.214808 7.765836 33 H 2.815397 2.168193 7.614648 8.389158 7.821809 34 H 1.091747 3.348572 5.617281 6.166405 6.269110 35 H 1.084609 3.490480 5.238180 5.980574 5.984473 36 H 5.912968 4.987498 7.309821 7.789474 6.972410 37 H 5.816895 6.320954 3.969076 3.903711 3.906294 38 H 3.445241 2.181661 8.448732 9.391797 8.613586 39 O 4.910764 5.570073 2.841221 4.085270 3.211569 40 H 5.839206 6.499986 3.060189 4.193042 3.383970 41 O 5.101700 6.840240 2.780603 3.138373 4.039643 42 H 4.747247 6.753627 3.600023 3.896257 4.868378 16 17 18 19 20 16 C 0.000000 17 C 2.400840 0.000000 18 C 1.388885 1.388798 0.000000 19 H 2.142637 3.855001 3.385831 0.000000 20 H 3.852630 2.140034 3.383144 4.276248 0.000000 21 H 1.083496 3.383441 2.145522 2.466405 4.936107 22 H 3.384206 1.083465 2.146643 4.938449 2.462313 23 H 2.148574 2.148072 1.083180 4.280738 4.277672 24 H 8.876116 7.846463 8.848581 8.206148 6.053030 25 H 8.693716 7.562415 8.525034 8.345289 6.069130 26 C 8.953972 8.646471 9.311407 7.813166 7.166875 27 C 9.296044 8.681202 9.449012 8.474255 7.216069 28 H 6.177379 5.719996 5.850971 6.916354 6.168937 29 H 8.027364 7.138171 7.871603 7.884784 6.170764 30 H 3.983128 3.832960 4.244013 3.606477 3.298468 31 H 9.540130 9.438600 9.997285 8.288795 8.076142 32 H 9.383039 8.990186 9.733546 8.164204 7.332684 33 H 9.242116 8.727463 9.397412 8.516044 7.482226 34 H 7.194701 7.283117 7.700087 6.040914 6.223078 35 H 7.205137 7.208113 7.748671 5.810555 5.815135 36 H 7.944196 7.140895 7.630843 8.296002 6.866244 37 H 3.798487 3.802138 3.744796 4.449097 4.448090 38 H 10.350321 9.645735 10.466781 9.526219 8.099265 39 O 5.227087 4.573667 5.429114 4.390046 2.807143 40 H 5.263121 4.641509 5.452077 4.499605 3.050468 41 O 4.506718 5.178246 5.370448 2.724752 4.361298 42 H 5.271665 6.029380 6.199206 3.335395 5.136919 21 22 23 24 25 21 H 0.000000 22 H 4.280309 0.000000 23 H 2.474071 2.475205 0.000000 24 H 9.799635 8.080216 9.751812 0.000000 25 H 9.585974 7.684808 9.308688 1.752039 0.000000 26 C 9.678846 9.163892 10.258780 2.752325 3.432590 27 C 10.074372 9.040485 10.321279 2.156639 2.223300 28 H 6.604729 5.821416 6.049551 7.393556 6.070028 29 H 8.791008 7.293293 8.532926 3.594184 2.050825 30 H 4.759187 4.531403 5.142546 5.217956 4.928977 31 H 10.182304 10.009190 10.932445 3.786174 4.316505 32 H 10.152520 9.494853 10.721027 2.619678 3.800623 33 H 9.956123 9.087205 10.208279 3.061165 2.520538 34 H 7.799527 7.941573 8.613345 4.014861 4.141420 35 H 7.898315 7.900604 8.764262 3.681484 4.489469 36 H 8.546803 7.169249 8.018870 5.979737 4.376647 37 H 4.280451 4.283775 4.193020 7.091483 6.272839 38 H 11.145956 9.952474 11.334469 2.457671 2.651965 39 O 6.174351 5.166708 6.475672 5.335219 6.122094 40 H 6.180033 5.216533 6.463946 6.216143 7.024974 41 O 5.099447 6.130956 6.417676 6.869154 7.560044 42 H 5.789616 6.983547 7.242433 6.779845 7.570758 26 27 28 29 30 26 C 0.000000 27 C 1.531143 0.000000 28 H 7.550031 6.976639 0.000000 29 H 4.119337 3.030914 4.262570 0.000000 30 H 5.155242 5.343169 4.288109 4.286732 0.000000 31 H 1.089494 2.186327 7.990335 4.726923 5.793935 32 H 1.092276 2.152217 8.434772 4.901703 5.730358 33 H 2.162100 1.093770 6.316390 2.516954 5.262505 34 H 2.196344 2.965527 6.102874 3.887809 3.509919 35 H 2.229247 3.422105 7.324252 4.925758 3.865926 36 H 6.330133 5.363823 2.475464 2.435914 4.939763 37 H 7.082402 6.963649 2.481326 4.936454 2.470751 38 H 2.186002 1.089854 7.851836 3.726461 6.408036 39 O 6.038842 6.580226 7.965496 6.788022 3.970026 40 H 6.961214 7.526982 8.646795 7.698040 4.706831 41 O 6.471108 7.403373 8.238610 7.739852 4.038054 42 H 6.050436 7.134301 8.564576 7.788328 4.358161 31 32 33 34 35 31 H 0.000000 32 H 1.759259 0.000000 33 H 2.465991 3.051702 0.000000 34 H 2.427822 3.053566 2.891881 0.000000 35 H 2.751424 2.429193 3.873803 1.753350 0.000000 36 H 6.769153 7.216450 4.618913 5.519846 6.824130 37 H 7.591738 7.836021 6.560032 5.300243 6.140662 38 H 2.611422 2.450931 1.761569 3.973660 4.285435 39 O 6.903789 5.874757 7.143266 5.472919 4.333181 40 H 7.809818 6.748548 8.102490 6.382886 5.204180 41 O 7.006630 6.492691 7.764832 5.266020 4.280205 42 H 6.479020 6.043991 7.511095 4.903450 3.824823 36 37 38 39 40 36 H 0.000000 37 H 4.284725 0.000000 38 H 6.030041 7.995714 0.000000 39 O 8.219383 6.112536 7.381794 0.000000 40 H 9.042504 6.689788 8.308007 0.959975 0.000000 41 O 8.912253 6.010991 8.330643 2.690406 2.836020 42 H 9.089216 6.431153 8.031816 3.232996 3.492353 41 42 41 O 0.000000 42 H 0.959505 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3661347 0.1942685 0.1423758 Leave Link 202 at Thu Mar 1 08:24:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1996.4164480130 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030732539 Hartrees. Nuclear repulsion after empirical dispersion term = 1996.4133747591 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3597 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.56% GePol: Cavity surface area = 398.552 Ang**2 GePol: Cavity volume = 502.281 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153323717 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1996.3980423874 Hartrees. Leave Link 301 at Thu Mar 1 08:24:46 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44024 LenP2D= 94847. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:24:49 2018, MaxMem= 3087007744 cpu: 34.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:24:49 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000022 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46342995716 Leave Link 401 at Thu Mar 1 08:24:57 2018, MaxMem= 3087007744 cpu: 95.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38815227. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1890 1260. Iteration 1 A^-1*A deviation from unit magnitude is 1.93D-14 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-14 for 1307 1280. E= -1478.98683197275 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98683197275 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.688 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.20D-04 OVMax= 1.54D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1478.98685723398 Delta-E= -0.000025261226 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98685723398 IErMin= 2 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 2.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=2.56D-04 DE=-2.53D-05 OVMax= 5.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 1.13D+00 E= -1478.98685846965 Delta-E= -0.000001235673 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98685846965 IErMin= 3 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 8.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-01 0.529D+00 0.529D+00 Coeff: -0.583D-01 0.529D+00 0.529D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.19D-04 DE=-1.24D-06 OVMax= 2.60D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.16D+00 9.20D-01 E= -1478.98685915441 Delta-E= -0.000000684764 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98685915441 IErMin= 4 ErrMin= 7.20D-06 ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-02-0.373D-01 0.163D+00 0.882D+00 Coeff: -0.769D-02-0.373D-01 0.163D+00 0.882D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=5.29D-05 DE=-6.85D-07 OVMax= 1.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 1.16D+00 1.05D+00 1.09D+00 E= -1478.98685923582 Delta-E= -0.000000081404 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98685923582 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-02-0.838D-01-0.103D-01 0.364D+00 0.726D+00 Coeff: 0.424D-02-0.838D-01-0.103D-01 0.364D+00 0.726D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.98D-07 MaxDP=4.01D-05 DE=-8.14D-08 OVMax= 5.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.26D+00 9.47D-01 E= -1478.98685925039 Delta-E= -0.000000014568 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98685925039 IErMin= 6 ErrMin= 9.67D-07 ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.252D-01-0.303D-01 0.358D-02 0.273D+00 0.776D+00 Coeff: 0.271D-02-0.252D-01-0.303D-01 0.358D-02 0.273D+00 0.776D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=8.03D-06 DE=-1.46D-08 OVMax= 2.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.23D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.30D+00 1.07D+00 CP: 9.82D-01 E= -1478.98685925223 Delta-E= -0.000000001846 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98685925223 IErMin= 7 ErrMin= 3.56D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03 0.193D-02-0.125D-01-0.545D-01 0.144D-01 0.342D+00 Coeff-Com: 0.708D+00 Coeff: 0.581D-03 0.193D-02-0.125D-01-0.545D-01 0.144D-01 0.342D+00 Coeff: 0.708D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=5.68D-06 DE=-1.85D-09 OVMax= 7.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.32D+00 1.10D+00 CP: 1.12D+00 9.74D-01 E= -1478.98685925260 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98685925260 IErMin= 8 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-04 0.444D-02-0.169D-02-0.257D-01-0.294D-01 0.558D-01 Coeff-Com: 0.325D+00 0.671D+00 Coeff: -0.794D-04 0.444D-02-0.169D-02-0.257D-01-0.294D-01 0.558D-01 Coeff: 0.325D+00 0.671D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=6.78D-07 DE=-3.67D-10 OVMax= 2.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.11D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.32D+00 1.11D+00 CP: 1.14D+00 1.04D+00 9.10D-01 E= -1478.98685925255 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 5.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98685925260 IErMin= 9 ErrMin= 5.60D-08 ErrMax= 5.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.184D-02 0.343D-03-0.667D-02-0.148D-01-0.764D-02 Coeff-Com: 0.720D-01 0.293D+00 0.662D+00 Coeff: -0.904D-04 0.184D-02 0.343D-03-0.667D-02-0.148D-01-0.764D-02 Coeff: 0.720D-01 0.293D+00 0.662D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=5.16D-07 DE= 4.46D-11 OVMax= 5.26D-07 Error on total polarization charges = 0.00881 SCF Done: E(RM062X) = -1478.98685925 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0036 KE= 1.473666145509D+03 PE=-7.472968929319D+03 EE= 2.523917882169D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.62 (included in total energy above) Leave Link 502 at Thu Mar 1 08:41:59 2018, MaxMem= 3087007744 cpu: 12196.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 08:41:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57264118D+02 Leave Link 801 at Thu Mar 1 08:41:59 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 08:42:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 08:42:00 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 08:42:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 08:42:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44024 LenP2D= 94847. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 08:42:22 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 08:42:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 08:46:50 2018, MaxMem= 3087007744 cpu: 3209.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.50743877D+00-8.76510249D-01 1.86282860D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003210834 0.000870107 -0.000983225 2 6 -0.000667950 0.000054563 -0.000238731 3 6 -0.000446946 0.000056749 -0.000563760 4 6 -0.000377885 -0.000056024 0.000269317 5 6 0.000026975 -0.000005087 -0.000546276 6 6 0.000051328 -0.000103255 0.000274197 7 6 0.000274211 -0.000071795 -0.000101406 8 8 0.001520293 0.000224414 0.000800809 9 14 0.001890641 -0.000323956 0.000660365 10 1 0.000042036 0.000094499 -0.000020905 11 6 -0.000628001 0.000404148 -0.000792494 12 6 -0.000859654 0.000068169 0.000117982 13 6 0.000368731 -0.000104220 0.000059381 14 6 0.000226306 -0.000058954 -0.000080866 15 6 0.000228444 -0.000038901 0.000060905 16 6 0.000001653 0.000026818 -0.000175306 17 6 -0.000005283 0.000041352 -0.000040355 18 6 -0.000103609 0.000063113 -0.000151695 19 1 0.000027280 -0.000008387 -0.000007445 20 1 0.000028269 -0.000006724 0.000014610 21 1 -0.000006455 0.000004333 -0.000022249 22 1 -0.000007525 0.000005917 -0.000002277 23 1 -0.000021715 0.000009135 -0.000018408 24 1 -0.000053306 -0.000032304 -0.000014549 25 1 -0.000090987 0.000041973 -0.000004360 26 6 -0.000158295 -0.000062710 0.000259993 27 6 -0.000603415 0.000028990 0.000805177 28 1 0.000053667 -0.000008759 -0.000009109 29 1 -0.000049963 0.000007797 -0.000066809 30 1 -0.000050392 -0.000005842 0.000061731 31 1 -0.000021015 -0.000010179 0.000060320 32 1 0.000053613 -0.000033890 0.000012136 33 1 -0.000099857 0.000017104 0.000083725 34 1 -0.000131567 0.000043467 -0.000087133 35 1 0.000005000 0.000047886 -0.000130587 36 1 0.000018217 0.000000032 -0.000074610 37 1 0.000017657 -0.000013356 0.000046311 38 1 -0.000025512 -0.000015974 0.000113802 39 8 0.001099081 -0.000394264 0.000161056 40 1 0.000072898 -0.000019149 0.000008490 41 8 0.001514588 -0.000723775 0.000277232 42 1 0.000099276 -0.000013059 -0.000014986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210834 RMS 0.000477341 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 08:46:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 300 Point Number: 60 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.872949 -0.315357 -1.103477 2 6 1.794337 -0.442189 0.701369 3 6 2.978916 -0.533405 1.438549 4 6 0.570736 -0.471042 1.369350 5 6 2.935073 -0.632990 2.821193 6 6 0.537124 -0.557710 2.753072 7 6 1.714259 -0.635127 3.481561 8 8 -0.560361 -0.491180 -1.289509 9 14 -1.869274 0.379904 -1.401561 10 1 1.249732 0.814211 -1.605984 11 6 1.700179 -1.896128 -1.993695 12 6 3.640453 -0.084972 -1.563675 13 6 -2.541066 0.957100 0.263455 14 6 -3.492232 0.221051 0.975912 15 6 -2.016261 2.097257 0.880171 16 6 -3.895959 0.599149 2.251204 17 6 -2.412183 2.484099 2.154237 18 6 -3.353111 1.731396 2.844781 19 1 -3.927590 -0.660390 0.518155 20 1 -1.280759 2.694052 0.349923 21 1 -4.636758 0.013371 2.782284 22 1 -1.988620 3.371694 2.608843 23 1 -3.665969 2.029275 3.838092 24 1 3.623242 0.533955 -2.465024 25 1 4.233897 0.448546 -0.825071 26 6 3.023754 -2.139395 -2.727909 27 6 4.146817 -1.485459 -1.918281 28 1 1.683441 -0.701515 4.561743 29 1 3.944221 -0.533234 0.952027 30 1 -0.338329 -0.436203 0.789484 31 1 3.194094 -3.205498 -2.874213 32 1 2.978674 -1.675721 -3.715857 33 1 4.332212 -2.063396 -1.008362 34 1 1.507060 -2.643169 -1.221331 35 1 0.816809 -1.843647 -2.620815 36 1 3.858871 -0.703791 3.380463 37 1 -0.421701 -0.562412 3.255601 38 1 5.081216 -1.444503 -2.477747 39 8 -1.566048 1.759609 -2.281708 40 1 -2.339038 2.292179 -2.482726 41 8 -3.173028 -0.389246 -2.085955 42 1 -2.943506 -1.144232 -2.631819 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.68229 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. Point Number 61 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 08:46:51 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.868067 -0.314069 -1.104961 2 6 0 1.791703 -0.441979 0.700430 3 6 0 2.977165 -0.533186 1.436341 4 6 0 0.569253 -0.471260 1.370424 5 6 0 2.935177 -0.633012 2.819058 6 6 0 0.537327 -0.558111 2.754157 7 6 0 1.715329 -0.635408 3.481173 8 8 0 -0.555875 -0.490473 -1.287171 9 14 0 -1.866073 0.379362 -1.400453 10 1 0 1.251333 0.819185 -1.607244 11 6 0 1.697740 -1.894564 -1.996778 12 6 0 3.637045 -0.084709 -1.563208 13 6 0 -2.539615 0.956690 0.263687 14 6 0 -3.491340 0.220816 0.975591 15 6 0 -2.015363 2.097101 0.880409 16 6 0 -3.895949 0.599250 2.250513 17 6 0 -2.412202 2.484259 2.154078 18 6 0 -3.353515 1.731638 2.844184 19 1 0 -3.926308 -0.660789 0.517791 20 1 0 -1.279425 2.693743 0.350594 21 1 0 -4.637065 0.013566 2.781244 22 1 0 -1.988971 3.371975 2.608741 23 1 0 -3.666988 2.029701 3.837242 24 1 0 3.620699 0.532506 -2.465795 25 1 0 4.229654 0.450547 -0.825180 26 6 0 3.023152 -2.139642 -2.726885 27 6 0 4.144449 -1.485329 -1.915146 28 1 0 1.685953 -0.701926 4.561387 29 1 0 3.941932 -0.532886 0.948849 30 1 0 -0.340735 -0.436469 0.792293 31 1 0 3.193161 -3.206054 -2.871402 32 1 0 2.981127 -1.677194 -3.715548 33 1 0 4.327606 -2.062611 -1.004347 34 1 0 1.500896 -2.641342 -1.225104 35 1 0 0.816741 -1.841511 -2.627091 36 1 0 3.859781 -0.703795 3.377005 37 1 0 -0.420918 -0.563027 3.257794 38 1 0 5.080141 -1.445205 -2.472540 39 8 0 -1.562839 1.758468 -2.281243 40 1 0 -2.335648 2.291278 -2.482330 41 8 0 -3.168566 -0.391369 -2.085122 42 1 0 -2.938776 -1.145027 -2.632700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.811527 0.000000 3 C 2.781425 1.398286 0.000000 4 C 2.799849 1.394322 2.409610 0.000000 5 C 4.079016 2.415080 1.386951 2.778903 0.000000 6 C 4.089403 2.409303 2.773097 1.386824 2.399897 7 C 4.599914 2.788508 2.404998 2.407425 1.387959 8 O 2.437174 3.076367 4.461134 2.886017 5.391556 9 Si 3.809457 4.297398 5.686572 3.785779 6.471566 10 H 1.384527 2.684753 3.751109 3.316171 4.953419 11 C 1.822721 3.064925 3.908527 3.825875 5.129818 12 C 1.841706 2.942276 3.103848 4.262272 4.471858 13 C 4.787033 4.572454 5.833499 3.595687 6.247433 14 C 5.773910 5.331562 6.528581 4.138028 6.739994 15 C 4.983620 4.579637 5.670345 3.676525 5.976598 16 C 6.731808 5.986343 7.013201 4.675316 6.964625 17 C 6.064048 5.324357 6.218151 4.270630 6.225274 18 C 6.858978 5.982772 6.869422 4.734220 6.718619 19 H 6.027298 5.725110 6.965483 4.579626 7.237166 20 H 4.590456 4.403063 5.450732 3.804591 5.909610 21 H 7.584634 6.772471 7.751400 5.415830 7.599891 22 H 6.500403 5.699245 6.425520 4.780000 6.350700 23 H 7.781739 6.763586 7.515150 5.503248 7.191337 24 H 2.374927 3.784155 4.095913 5.003543 5.455094 25 H 2.498001 3.011261 2.766032 4.366799 4.016247 26 C 2.701403 4.018086 4.462653 5.058958 5.747622 27 C 2.685175 3.669501 3.674452 4.960376 4.959987 28 H 5.682525 3.871142 3.385500 3.388579 2.144998 29 H 2.926931 2.166439 1.080936 3.399483 2.126326 30 H 2.914338 2.134423 3.381215 1.078668 3.857202 31 H 3.638649 4.728867 5.074203 5.688328 6.250475 32 H 3.148361 4.737230 5.277379 5.756606 6.617666 33 H 3.019413 3.458832 3.181162 4.721986 4.312892 34 H 2.359121 2.937593 3.702295 3.509128 4.737700 35 H 2.399010 3.739203 4.784416 4.233079 5.967310 36 H 4.920044 3.392572 2.138760 3.861090 1.082223 37 H 4.933058 3.383852 3.855586 2.133313 3.385374 38 H 3.669763 4.678465 4.531406 6.005419 5.767282 39 O 4.177340 4.998529 6.299504 4.780395 7.208633 40 H 5.133829 5.885208 7.180499 5.560016 8.027314 41 O 5.131702 5.689124 7.084549 5.091019 7.833585 42 H 5.111773 5.829363 7.206234 5.365187 8.030389 6 7 8 9 10 6 C 0.000000 7 C 1.386439 0.000000 8 O 4.187123 5.283605 0.000000 9 Si 4.890396 6.138930 1.576725 0.000000 10 H 4.629101 5.312544 2.254696 3.155063 0.000000 11 C 5.069916 5.620830 2.748417 4.269322 2.777670 12 C 5.335917 5.426052 4.221543 5.525048 2.551586 13 C 4.238471 5.567004 2.904249 1.885823 4.229725 14 C 4.472157 5.841272 3.773987 2.883091 5.433418 15 C 4.132470 5.305529 3.677505 2.859238 4.300324 16 C 4.609456 5.875827 4.985860 4.183097 6.436240 17 C 4.279700 5.341350 4.912960 4.166957 5.508312 18 C 4.515496 5.630439 5.461928 4.696602 6.469343 19 H 4.993588 6.372625 3.827102 3.001023 5.789133 20 H 4.433087 5.463728 3.653085 2.960858 3.708347 21 H 5.205947 6.423704 5.784649 5.029790 7.387901 22 H 4.674281 5.526490 5.670132 5.004444 5.898376 23 H 5.054316 6.016554 6.503069 5.779304 7.436240 24 H 6.159913 6.353022 4.458633 5.591339 2.536373 25 H 5.240450 5.103509 4.899005 6.123226 3.101277 26 C 6.222732 6.520207 4.195470 5.657678 3.625962 27 C 5.972726 5.978566 4.845322 6.314140 3.711565 28 H 2.146183 1.082658 6.267067 7.023503 6.368256 29 H 3.853713 3.373564 5.023131 6.331218 3.949814 30 H 2.152836 3.390730 2.091261 2.792914 3.141517 31 H 6.761063 7.010522 4.892795 6.372970 4.644496 32 H 7.005825 7.381081 4.451483 5.751907 3.697167 33 H 5.545817 5.383381 5.138093 6.669467 4.258133 34 H 4.593782 5.120429 2.976642 4.526796 3.490496 35 H 5.539226 6.290710 2.346224 3.692480 2.882406 36 H 3.383469 2.148069 6.426357 7.535432 5.828054 37 H 1.082547 2.149113 4.547547 4.967477 5.326869 38 H 6.981580 6.886540 5.837919 7.261426 4.531664 39 O 5.927267 7.048579 2.657046 1.664234 3.042382 40 H 6.617688 7.780698 3.511998 2.246415 3.974828 41 O 6.097546 7.409158 2.733624 1.661111 4.607528 42 H 6.437857 7.700640 2.813735 2.234477 4.739905 11 12 13 14 15 11 C 0.000000 12 C 2.687836 0.000000 13 C 5.585206 6.524814 0.000000 14 C 6.343214 7.573158 1.397890 0.000000 15 C 6.164311 6.533091 1.398472 2.389145 0.000000 16 C 7.453050 8.471026 2.432053 1.390089 2.767192 17 C 7.300364 7.550577 2.433778 2.770657 1.389102 18 C 7.880319 8.461215 2.814594 2.406910 2.404293 19 H 6.282927 7.865541 2.145629 1.084438 3.374783 20 H 5.951994 5.962728 2.147786 3.376174 1.085490 21 H 8.160895 9.345845 3.409820 2.148493 3.850664 22 H 7.908165 7.810627 3.411170 3.854100 2.147820 23 H 8.843978 9.326548 3.897771 3.389980 3.387517 24 H 3.131839 1.093566 6.751257 7.907046 6.738711 25 H 3.644554 1.087369 6.874941 7.931538 6.679851 26 C 1.532917 2.440032 7.033859 7.856125 7.506610 27 C 2.482040 1.530704 7.442277 8.341017 7.654556 28 H 6.665737 6.457428 6.251132 6.365041 5.923166 29 H 3.945539 2.569873 6.685711 7.471433 6.512363 30 H 3.749712 4.636255 2.656198 3.223652 3.038276 31 H 2.172846 3.413385 7.747383 8.439511 8.326360 32 H 2.156038 2.756593 7.297277 8.215963 7.767434 33 H 2.815911 2.168247 7.608076 8.382727 7.815931 34 H 1.091745 3.348704 5.611423 6.160960 6.264991 35 H 1.084560 3.488885 5.239433 5.982647 5.986321 36 H 5.913535 4.983833 7.307683 7.788496 6.971035 37 H 5.819985 6.319645 3.970276 3.905170 3.907749 38 H 3.445129 2.181825 8.444923 9.388052 8.610249 39 O 4.904788 5.563423 2.841410 4.085395 3.211774 40 H 5.833117 6.493317 3.059957 4.192809 3.383533 41 O 5.093951 6.832480 2.780242 3.137979 4.039398 42 H 4.739566 6.746074 3.600778 3.897514 4.868883 16 17 18 19 20 16 C 0.000000 17 C 2.400846 0.000000 18 C 1.388878 1.388795 0.000000 19 H 2.142650 3.855033 3.385839 0.000000 20 H 3.852634 2.140005 3.383117 4.276310 0.000000 21 H 1.083491 3.383441 2.145515 2.466405 4.936107 22 H 3.384213 1.083459 2.146652 4.938474 2.462251 23 H 2.148563 2.148058 1.083177 4.280741 4.277631 24 H 8.874008 7.845283 8.847228 8.202624 6.050967 25 H 8.689501 7.558189 8.521143 8.340165 6.063359 26 C 8.952652 8.645654 9.310505 7.810885 7.165519 27 C 9.292266 8.677897 9.445611 8.469721 7.212256 28 H 6.179873 5.722044 5.853824 6.917357 6.168858 29 H 8.025487 7.136579 7.870445 7.881076 6.166978 30 H 3.979782 3.830938 4.241201 3.603054 3.297645 31 H 9.537811 9.436907 9.995384 8.285641 8.074212 32 H 9.384575 8.992118 9.735394 8.164979 7.334228 33 H 9.236151 8.722081 9.391866 8.509354 7.476468 34 H 7.190778 7.280315 7.697231 6.034469 6.219015 35 H 7.208175 7.210960 7.751985 5.812134 5.816275 36 H 7.944700 7.141219 7.631964 8.294585 6.863955 37 H 3.800177 3.803861 3.746557 4.450274 4.449202 38 H 10.346847 9.642691 10.463577 9.522264 8.095991 39 O 5.227237 4.573867 5.429294 4.390146 2.807424 40 H 5.262822 4.641053 5.451696 4.499514 3.050088 41 O 4.506456 5.178044 5.370234 2.724319 4.361133 42 H 5.272993 6.030111 6.200280 3.336960 5.137085 21 22 23 24 25 21 H 0.000000 22 H 4.280311 0.000000 23 H 2.474061 2.475208 0.000000 24 H 9.797519 8.079721 9.750910 0.000000 25 H 9.582064 7.681006 9.305314 1.751903 0.000000 26 C 9.677537 9.163416 10.258127 2.750565 3.432377 27 C 10.070639 9.037577 10.318138 2.156198 2.223265 28 H 6.607677 5.823621 6.053111 7.392452 6.067430 29 H 8.789509 7.292379 8.532604 3.591385 2.048683 30 H 4.755723 4.529945 5.139812 5.219867 4.928638 31 H 10.179922 10.007843 10.930722 3.784725 4.316489 32 H 10.154005 9.496979 10.723019 2.617959 3.800044 33 H 9.950203 9.082306 10.203016 3.061076 2.521440 34 H 7.795763 7.939617 8.611214 4.013252 4.143168 35 H 7.901607 7.903568 8.767994 3.677520 4.488696 36 H 8.547861 7.170079 8.020977 5.976949 4.373519 37 H 4.281992 4.285359 4.194636 7.091849 6.271030 38 H 11.142458 9.949723 11.331399 2.457918 2.651604 39 O 6.174490 5.166907 6.475868 5.329738 6.114226 40 H 6.179782 5.216041 6.463581 6.210605 7.016953 41 O 5.099214 6.130787 6.417507 6.862403 7.551817 42 H 5.791141 6.984134 7.243573 6.772642 7.563027 26 27 28 29 30 26 C 0.000000 27 C 1.531128 0.000000 28 H 7.548114 6.971614 0.000000 29 H 4.115439 3.025001 4.262446 0.000000 30 H 5.157631 5.342960 4.287657 4.286612 0.000000 31 H 1.089506 2.186383 7.986782 4.722373 5.794971 32 H 1.092281 2.152110 8.434232 4.897875 5.735399 33 H 2.162099 1.093781 6.309294 2.510733 5.259816 34 H 2.196432 2.966631 6.105657 3.889770 3.510408 35 H 2.228697 3.421604 7.329966 4.926120 3.873769 36 H 6.326064 5.357117 2.475538 2.435550 4.939285 37 H 7.082635 6.960785 2.481441 4.936253 2.470049 38 H 2.185896 1.089871 7.845324 3.719375 6.408010 39 O 6.035327 6.574906 7.964281 6.781320 3.969623 40 H 6.957700 7.521710 8.645605 7.691352 4.705681 41 O 6.465732 7.396339 8.236436 7.732023 4.034622 42 H 6.045057 7.127606 8.563839 7.781153 4.356885 31 32 33 34 35 31 H 0.000000 32 H 1.759248 0.000000 33 H 2.465831 3.051583 0.000000 34 H 2.427542 3.053355 2.893779 0.000000 35 H 2.751189 2.428231 3.874062 1.753102 0.000000 36 H 6.763748 7.212756 4.611019 5.522485 6.826688 37 H 7.590402 7.838544 6.554623 5.301805 6.148023 38 H 2.611585 2.450459 1.761559 3.974650 4.284569 39 O 6.900312 5.874405 7.136418 5.464452 4.329188 40 H 7.806393 6.748162 8.095662 6.374200 5.199852 41 O 7.000876 6.490790 7.755883 5.254131 4.275432 42 H 6.473443 6.041606 7.502920 4.891930 3.819559 36 37 38 39 40 36 H 0.000000 37 H 4.284671 0.000000 38 H 6.021308 7.992285 0.000000 39 O 8.214823 6.113449 7.377622 0.000000 40 H 9.038009 6.690461 8.303935 0.959977 0.000000 41 O 8.906745 6.010473 8.324773 2.690469 2.836922 42 H 9.084692 6.432438 8.026132 3.232183 3.492072 41 42 41 O 0.000000 42 H 0.959503 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3663754 0.1944631 0.1425139 Leave Link 202 at Thu Mar 1 08:46:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1997.0218802665 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030738715 Hartrees. Nuclear repulsion after empirical dispersion term = 1997.0188063950 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3592 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-08 GePol: Maximum weight of points = 0.20724 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.43% GePol: Cavity surface area = 398.371 Ang**2 GePol: Cavity volume = 502.107 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153293162 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1997.0034770789 Hartrees. Leave Link 301 at Thu Mar 1 08:46:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44030 LenP2D= 94871. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 08:46:55 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 08:46:55 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000022 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46328791203 Leave Link 401 at Thu Mar 1 08:47:03 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38707392. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 1989 1722. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-14 for 1385 1318. E= -1478.98697407420 DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98697407420 IErMin= 1 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 2.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.689 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.18D-04 OVMax= 1.57D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98699954869 Delta-E= -0.000025474495 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98699954869 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 2.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.105D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.63D-04 DE=-2.55D-05 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 1.13D+00 E= -1478.98700081125 Delta-E= -0.000001262559 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98700081125 IErMin= 3 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-07 BMatP= 8.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.529D+00 0.529D+00 Coeff: -0.581D-01 0.529D+00 0.529D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.21D-04 DE=-1.26D-06 OVMax= 2.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.16D+00 9.24D-01 E= -1478.98700151315 Delta-E= -0.000000701898 Rises=F Damp=F DIIS: error= 7.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98700151315 IErMin= 4 ErrMin= 7.60D-06 ErrMax= 7.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 7.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-02-0.385D-01 0.162D+00 0.884D+00 Coeff: -0.775D-02-0.385D-01 0.162D+00 0.884D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=5.43D-05 DE=-7.02D-07 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.63D-07 CP: 1.00D+00 1.17D+00 1.06D+00 1.09D+00 E= -1478.98700159748 Delta-E= -0.000000084328 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98700159748 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 5.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-02-0.847D-01-0.113D-01 0.365D+00 0.727D+00 Coeff: 0.425D-02-0.847D-01-0.113D-01 0.365D+00 0.727D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=4.10D-05 DE=-8.43D-08 OVMax= 5.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.17D+00 1.12D+00 1.26D+00 9.45D-01 E= -1478.98700161261 Delta-E= -0.000000015133 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98700161261 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.256D-01-0.305D-01 0.504D-02 0.275D+00 0.773D+00 Coeff: 0.272D-02-0.256D-01-0.305D-01 0.504D-02 0.275D+00 0.773D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=8.07D-06 DE=-1.51D-08 OVMax= 2.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.35D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.30D+00 1.07D+00 CP: 9.81D-01 E= -1478.98700161461 Delta-E= -0.000000002004 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98700161461 IErMin= 7 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03 0.180D-02-0.124D-01-0.533D-01 0.160D-01 0.340D+00 Coeff-Com: 0.707D+00 Coeff: 0.591D-03 0.180D-02-0.124D-01-0.533D-01 0.160D-01 0.340D+00 Coeff: 0.707D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=5.59D-06 DE=-2.00D-09 OVMax= 7.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.18D+00 1.13D+00 1.32D+00 1.10D+00 CP: 1.12D+00 9.72D-01 E= -1478.98700161483 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98700161483 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.439D-02-0.164D-02-0.253D-01-0.287D-01 0.556D-01 Coeff-Com: 0.324D+00 0.672D+00 Coeff: -0.746D-04 0.439D-02-0.164D-02-0.253D-01-0.287D-01 0.556D-01 Coeff: 0.324D+00 0.672D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=6.82D-07 DE=-2.12D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.32D+00 1.11D+00 CP: 1.13D+00 1.03D+00 9.13D-01 E= -1478.98700161486 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98700161486 IErMin= 9 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 3.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.184D-02 0.371D-03-0.662D-02-0.147D-01-0.774D-02 Coeff-Com: 0.717D-01 0.294D+00 0.661D+00 Coeff: -0.899D-04 0.184D-02 0.371D-03-0.662D-02-0.147D-01-0.774D-02 Coeff: 0.717D-01 0.294D+00 0.661D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=5.24D-07 DE=-3.68D-11 OVMax= 5.34D-07 Error on total polarization charges = 0.00882 SCF Done: E(RM062X) = -1478.98700161 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473663517798D+03 PE=-7.474171065231D+03 EE= 2.524517068739D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.62 (included in total energy above) Leave Link 502 at Thu Mar 1 09:04:06 2018, MaxMem= 3087007744 cpu: 12213.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:04:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57714269D+02 Leave Link 801 at Thu Mar 1 09:04:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:04:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:04:07 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:04:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:04:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44030 LenP2D= 94871. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 09:04:30 2018, MaxMem= 3087007744 cpu: 264.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:04:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:08:59 2018, MaxMem= 3087007744 cpu: 3226.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.47194010D+00-8.70011129D-01 1.82545143D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003370942 0.000878770 -0.001016894 2 6 -0.000692699 0.000054572 -0.000243701 3 6 -0.000464402 0.000057040 -0.000579787 4 6 -0.000390284 -0.000057226 0.000283889 5 6 0.000026468 -0.000006152 -0.000561975 6 6 0.000053518 -0.000104491 0.000288431 7 6 0.000283464 -0.000073409 -0.000100825 8 8 0.001600738 0.000259576 0.000816521 9 14 0.001969585 -0.000320620 0.000678543 10 1 0.000043656 0.000097287 -0.000021909 11 6 -0.000638319 0.000399500 -0.000809078 12 6 -0.000902038 0.000070753 0.000121424 13 6 0.000385574 -0.000110116 0.000061014 14 6 0.000236668 -0.000063080 -0.000085867 15 6 0.000237921 -0.000041323 0.000062472 16 6 0.000003244 0.000025512 -0.000183843 17 6 -0.000004951 0.000041215 -0.000042757 18 6 -0.000105996 0.000062603 -0.000158454 19 1 0.000028479 -0.000008871 -0.000007878 20 1 0.000029367 -0.000006975 0.000015147 21 1 -0.000006562 0.000004256 -0.000023298 22 1 -0.000007806 0.000006014 -0.000002430 23 1 -0.000022369 0.000009148 -0.000019147 24 1 -0.000056644 -0.000032799 -0.000014894 25 1 -0.000095251 0.000043550 -0.000004551 26 6 -0.000160998 -0.000066340 0.000267756 27 6 -0.000623460 0.000039882 0.000822002 28 1 0.000055537 -0.000008931 -0.000009057 29 1 -0.000051795 0.000008087 -0.000068859 30 1 -0.000052343 -0.000005790 0.000064722 31 1 -0.000020700 -0.000010584 0.000061862 32 1 0.000054504 -0.000034842 0.000012248 33 1 -0.000101680 0.000018142 0.000085515 34 1 -0.000133008 0.000042770 -0.000088043 35 1 0.000004828 0.000045898 -0.000133591 36 1 0.000018759 -0.000000033 -0.000076949 37 1 0.000018298 -0.000013460 0.000048332 38 1 -0.000026685 -0.000014519 0.000115780 39 8 0.001121718 -0.000398633 0.000161698 40 1 0.000073892 -0.000019900 0.000008708 41 8 0.001579806 -0.000754732 0.000294613 42 1 0.000102908 -0.000011751 -0.000016889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370942 RMS 0.000496859 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:08:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 300 Point Number: 61 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.868067 -0.314069 -1.104961 2 6 1.791703 -0.441979 0.700430 3 6 2.977165 -0.533186 1.436341 4 6 0.569253 -0.471260 1.370424 5 6 2.935177 -0.633012 2.819058 6 6 0.537327 -0.558111 2.754157 7 6 1.715329 -0.635408 3.481173 8 8 -0.555875 -0.490473 -1.287171 9 14 -1.866073 0.379362 -1.400453 10 1 1.251333 0.819185 -1.607244 11 6 1.697740 -1.894564 -1.996778 12 6 3.637045 -0.084709 -1.563208 13 6 -2.539615 0.956690 0.263687 14 6 -3.491340 0.220816 0.975591 15 6 -2.015363 2.097101 0.880409 16 6 -3.895949 0.599250 2.250513 17 6 -2.412202 2.484259 2.154078 18 6 -3.353515 1.731638 2.844184 19 1 -3.926308 -0.660789 0.517791 20 1 -1.279425 2.693743 0.350594 21 1 -4.637065 0.013566 2.781244 22 1 -1.988971 3.371975 2.608741 23 1 -3.666988 2.029701 3.837242 24 1 3.620699 0.532506 -2.465795 25 1 4.229654 0.450547 -0.825180 26 6 3.023152 -2.139642 -2.726885 27 6 4.144449 -1.485329 -1.915146 28 1 1.685953 -0.701926 4.561387 29 1 3.941932 -0.532886 0.948849 30 1 -0.340735 -0.436469 0.792293 31 1 3.193161 -3.206054 -2.871402 32 1 2.981127 -1.677194 -3.715548 33 1 4.327606 -2.062611 -1.004347 34 1 1.500896 -2.641342 -1.225104 35 1 0.816741 -1.841511 -2.627091 36 1 3.859781 -0.703795 3.377005 37 1 -0.420918 -0.563027 3.257794 38 1 5.080141 -1.445205 -2.472540 39 8 -1.562839 1.758468 -2.281243 40 1 -2.335648 2.291278 -2.482330 41 8 -3.168566 -0.391369 -2.085122 42 1 -2.938776 -1.145027 -2.632700 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.79380 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. Point Number 62 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:08:59 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.863129 -0.312815 -1.106439 2 6 0 1.789072 -0.441775 0.699507 3 6 0 2.975413 -0.532972 1.434154 4 6 0 0.567777 -0.471475 1.371513 5 6 0 2.935275 -0.633037 2.816942 6 6 0 0.537532 -0.558502 2.755257 7 6 0 1.716395 -0.635684 3.480801 8 8 0 -0.551323 -0.489693 -1.284873 9 14 0 -1.862861 0.378846 -1.399355 10 1 0 1.252944 0.824116 -1.608510 11 6 0 1.695350 -1.893076 -1.999810 12 6 0 3.633602 -0.084446 -1.562746 13 6 0 -2.538152 0.956272 0.263917 14 6 0 -3.490440 0.220574 0.975262 15 6 0 -2.014461 2.096942 0.880644 16 6 0 -3.895934 0.599343 2.249815 17 6 0 -2.412220 2.484412 2.153916 18 6 0 -3.353913 1.731870 2.843582 19 1 0 -3.925018 -0.661196 0.517420 20 1 0 -1.278090 2.693434 0.351265 21 1 0 -4.637365 0.013750 2.780195 22 1 0 -1.989322 3.372250 2.608635 23 1 0 -3.668000 2.030112 3.836390 24 1 0 3.618099 0.531084 -2.466549 25 1 0 4.225374 0.452546 -0.825293 26 6 0 3.022559 -2.139893 -2.725870 27 6 0 4.142092 -1.485164 -1.912063 28 1 0 1.688458 -0.702330 4.561044 29 1 0 3.939641 -0.532536 0.945698 30 1 0 -0.343142 -0.436723 0.795135 31 1 0 3.192272 -3.206603 -2.868626 32 1 0 2.983529 -1.678663 -3.715230 33 1 0 4.323080 -2.061805 -1.000411 34 1 0 1.494899 -2.639588 -1.228808 35 1 0 0.816692 -1.839542 -2.633264 36 1 0 3.860682 -0.703801 3.373568 37 1 0 -0.420134 -0.563625 3.259998 38 1 0 5.079043 -1.445818 -2.467427 39 8 0 -1.559683 1.757356 -2.280793 40 1 0 -2.332334 2.290376 -2.481938 41 8 0 -3.164082 -0.393501 -2.084268 42 1 0 -2.934045 -1.145762 -2.633656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.812058 0.000000 3 C 2.782132 1.398367 0.000000 4 C 2.800599 1.394286 2.409235 0.000000 5 C 4.079823 2.415346 1.386984 2.778563 0.000000 6 C 4.090264 2.409582 2.772946 1.386807 2.399695 7 C 4.600928 2.788992 2.405086 2.407360 1.387942 8 O 2.427490 3.068796 4.453409 2.882552 5.385332 9 Si 3.800947 4.291299 5.680588 3.782692 6.467084 10 H 1.384563 2.686420 3.750519 3.320926 4.953600 11 C 1.823043 3.066165 3.909035 3.828601 5.130907 12 C 1.842537 2.940708 3.100935 4.261332 4.468812 13 C 4.781186 4.568276 5.829812 3.593332 6.245178 14 C 5.768768 5.328038 6.525770 4.135828 6.738713 15 C 4.979069 4.576544 5.667598 3.675007 5.975108 16 C 6.727799 5.983868 7.011622 4.673627 6.964611 17 C 6.060776 5.322474 6.216852 4.269638 6.225254 18 C 6.855722 5.980977 6.868505 4.733009 6.719180 19 H 6.021705 5.721199 6.962240 4.577191 7.235483 20 H 4.585814 4.399805 5.447442 3.803259 5.907403 21 H 7.580831 6.770218 7.750169 5.414179 7.600300 22 H 6.497912 5.698054 6.424855 4.779482 6.351171 23 H 7.779091 6.762388 7.514990 5.502306 7.192696 24 H 2.375286 3.783610 4.093989 5.004029 5.453137 25 H 2.499004 3.010049 2.763829 4.365522 4.013567 26 C 2.702786 4.017251 4.459846 5.059459 5.744650 27 C 2.686467 3.666833 3.669465 4.958343 4.954393 28 H 5.683537 3.871625 3.385613 3.388558 2.145052 29 H 2.927702 2.166517 1.080891 3.399193 2.126125 30 H 2.915299 2.134363 3.380889 1.078514 3.856716 31 H 3.639496 4.727030 5.070428 5.687501 6.246196 32 H 3.150655 4.737776 5.275303 5.759176 6.615507 33 H 3.020193 3.454767 3.175003 4.717783 4.305760 34 H 2.358906 2.938591 3.704203 3.510261 4.740150 35 H 2.399400 3.742544 4.786553 4.239316 5.970661 36 H 4.920726 3.392762 2.138740 3.860754 1.082228 37 H 4.933758 3.384014 3.855435 2.133269 3.385245 38 H 3.671252 4.675627 4.525581 6.003193 5.760287 39 O 4.168976 4.993248 6.293928 4.778401 7.204549 40 H 5.125477 5.879815 7.174904 5.557657 8.023227 41 O 5.122061 5.682030 7.077580 5.086775 7.828243 42 H 5.102850 5.823522 7.200297 5.362723 8.026258 6 7 8 9 10 6 C 0.000000 7 C 1.386395 0.000000 8 O 4.184852 5.279726 0.000000 9 Si 4.888896 6.136470 1.577211 0.000000 10 H 4.633131 5.314780 2.255264 3.154402 0.000000 11 C 5.072701 5.623039 2.743750 4.264158 2.780643 12 C 5.334372 5.423736 4.213673 5.518373 2.548551 13 C 4.238059 5.566313 2.904661 1.885713 4.230350 14 C 4.472124 5.841407 3.775063 2.883206 5.435057 15 C 4.132580 5.305407 3.677080 2.858886 4.300222 16 C 4.609956 5.876977 4.986626 4.183115 6.438023 17 C 4.280417 5.342386 4.912586 4.166646 5.508707 18 C 4.516297 5.631996 5.462050 4.696427 6.470570 19 H 4.993276 6.372426 3.828771 3.001368 5.791116 20 H 4.432916 5.462963 3.652045 2.960396 3.706912 21 H 5.206501 6.425176 5.785670 5.029892 7.390073 22 H 4.675179 5.527798 5.669378 5.004042 5.898270 23 H 5.055320 6.018689 6.503109 5.779121 7.437543 24 H 6.159898 6.352070 4.452238 5.585965 2.532994 25 H 5.238581 5.101143 4.890385 6.115683 3.096261 26 C 6.222453 6.518549 4.191930 5.654292 3.628414 27 C 5.969542 5.973994 4.838645 6.308475 3.711078 28 H 2.146203 1.082658 6.263911 7.021906 6.370487 29 H 3.853508 3.373457 5.014583 6.324469 3.947508 30 H 2.152323 3.390292 2.091071 2.791144 3.148764 31 H 6.759300 7.007357 4.889211 6.369346 4.647105 32 H 7.007486 7.380805 4.451457 5.751879 3.700959 33 H 5.540338 5.376792 5.129549 6.661967 4.257237 34 H 4.595677 5.122998 2.968538 4.518249 3.492844 35 H 5.545733 6.296072 2.347705 3.691041 2.887129 36 H 3.383304 2.148047 6.419712 7.530728 5.827171 37 H 1.082549 2.149117 4.547365 4.967825 5.331734 38 H 6.977756 6.880780 5.832121 7.256735 4.530935 39 O 5.926492 7.046651 2.656666 1.664073 3.038712 40 H 6.616679 7.778708 3.511943 2.246406 3.970770 41 O 6.095094 7.405923 2.734007 1.660965 4.606415 42 H 6.437165 7.698919 2.815494 2.235031 4.739433 11 12 13 14 15 11 C 0.000000 12 C 2.686817 0.000000 13 C 5.582633 6.519996 0.000000 14 C 6.341214 7.568785 1.397897 0.000000 15 C 6.162788 6.529106 1.398475 2.389189 0.000000 16 C 7.452109 8.467414 2.432028 1.390099 2.767196 17 C 7.299861 7.547488 2.433755 2.770694 1.389088 18 C 7.879958 8.458138 2.814550 2.406922 2.404275 19 H 6.280327 7.860818 2.145662 1.084434 3.374831 20 H 5.950208 5.958588 2.147817 3.376226 1.085489 21 H 8.160130 9.342360 3.409795 2.148487 3.850663 22 H 7.908112 7.808101 3.411138 3.854130 2.147788 23 H 8.844103 9.323916 3.897724 3.389986 3.387491 24 H 3.129114 1.093607 6.748012 7.904038 6.736568 25 H 3.644510 1.087378 6.869163 7.926512 6.674563 26 C 1.532829 2.439487 7.031827 7.854257 7.505284 27 C 2.482063 1.530554 7.437820 8.336770 7.650741 28 H 6.668038 6.454934 6.251440 6.366363 5.923924 29 H 3.945114 2.566463 6.681555 7.468209 6.509202 30 H 3.753416 4.636614 2.653432 3.220244 3.036458 31 H 2.172779 3.412910 7.744683 8.436804 8.324343 32 H 2.155932 2.756321 7.298319 8.217061 7.768986 33 H 2.816422 2.168306 7.601568 8.376374 7.810120 34 H 1.091744 3.348778 5.605706 6.155652 6.260999 35 H 1.084513 3.487313 5.240727 5.984725 5.988229 36 H 5.914070 4.980197 7.305536 7.787512 6.969658 37 H 5.823083 6.318326 3.971472 3.906631 3.909197 38 H 3.445008 2.181990 8.441087 9.384296 8.606888 39 O 4.898964 5.556801 2.841600 4.085514 3.211982 40 H 5.827174 6.486685 3.059724 4.192556 3.383108 41 O 5.086250 6.824662 2.779865 3.137566 4.039138 42 H 4.731970 6.738489 3.601556 3.898813 4.869401 16 17 18 19 20 16 C 0.000000 17 C 2.400852 0.000000 18 C 1.388871 1.388793 0.000000 19 H 2.142661 3.855065 3.385846 0.000000 20 H 3.852638 2.139975 3.383089 4.276374 0.000000 21 H 1.083486 3.383440 2.145507 2.466403 4.936105 22 H 3.384218 1.083452 2.146661 4.938500 2.462186 23 H 2.148552 2.148044 1.083174 4.280743 4.277589 24 H 8.871834 7.844038 8.845809 8.199038 6.048843 25 H 8.685245 7.553927 8.517212 8.334997 6.057555 26 C 8.951336 8.644845 9.309605 7.808605 7.164175 27 C 9.288502 8.674602 9.442222 8.465198 7.208447 28 H 6.182360 5.724085 5.856664 6.918360 6.168781 29 H 8.023597 7.134977 7.869271 7.877362 6.163193 30 H 3.976413 3.828890 4.238358 3.599632 3.296821 31 H 9.535530 9.435248 9.993516 8.282525 8.072315 32 H 9.386058 8.994007 9.737193 8.165696 7.335735 33 H 9.230269 8.716773 9.386399 8.502743 7.470772 34 H 7.186972 7.277621 7.694477 6.028171 6.215080 35 H 7.211204 7.213844 7.755306 5.813701 5.817508 36 H 7.945193 7.141537 7.633070 8.293161 6.861669 37 H 3.801861 3.805569 3.748301 4.451457 4.450309 38 H 10.343369 9.639634 10.460367 9.518301 8.092686 39 O 5.227378 4.574065 5.429469 4.390240 2.807715 40 H 5.262502 4.640601 5.451305 4.499397 3.049742 41 O 4.506176 5.177826 5.370004 2.723869 4.360958 42 H 5.274363 6.030863 6.201386 3.338579 5.137252 21 22 23 24 25 21 H 0.000000 22 H 4.280313 0.000000 23 H 2.474051 2.475212 0.000000 24 H 9.795338 8.079164 9.749942 0.000000 25 H 9.578112 7.677172 9.301900 1.751763 0.000000 26 C 9.676228 9.162949 10.257475 2.748824 3.432157 27 C 10.066921 9.034679 10.315009 2.155755 2.223224 28 H 6.610615 5.825820 6.056650 7.391339 6.064842 29 H 8.787994 7.291455 8.532260 3.588607 2.046567 30 H 4.752236 4.528462 5.137041 5.221749 4.928278 31 H 10.177577 10.006528 10.929033 3.783291 4.316466 32 H 10.155434 9.499065 10.724962 2.616268 3.799469 33 H 9.944370 9.077477 10.197833 3.060985 2.522335 34 H 7.792110 7.937755 8.609172 4.011626 4.144829 35 H 7.904871 7.906579 8.771722 3.673628 4.487932 36 H 8.548905 7.170904 8.023063 5.974174 4.370420 37 H 4.283528 4.286926 4.196228 7.092182 6.269206 38 H 11.138962 9.946958 11.328326 2.458149 2.651253 39 O 6.174617 5.167106 6.476058 5.324253 6.106381 40 H 6.179502 5.215558 6.463205 6.205079 7.008967 41 O 5.098962 6.130602 6.417322 6.855580 7.543532 42 H 5.792716 6.984736 7.244747 6.765378 7.555266 26 27 28 29 30 26 C 0.000000 27 C 1.531113 0.000000 28 H 7.546227 6.966653 0.000000 29 H 4.111575 3.019152 4.262321 0.000000 30 H 5.160059 5.342796 4.287192 4.286499 0.000000 31 H 1.089518 2.186440 7.983285 4.717866 5.796079 32 H 1.092286 2.152004 8.433691 4.894078 5.740431 33 H 2.162097 1.093792 6.302316 2.504602 5.257234 34 H 2.196506 2.967687 6.108422 3.891646 3.511033 35 H 2.228146 3.421111 7.335618 4.926463 3.881628 36 H 6.322022 5.350478 2.475612 2.435184 4.938804 37 H 7.082893 6.957970 2.481556 4.936050 2.469328 38 H 2.185786 1.089888 7.838893 3.712377 6.408016 39 O 6.031881 6.569637 7.963116 6.774689 3.969293 40 H 6.954256 7.516492 8.644458 7.684737 4.704590 41 O 6.460346 7.389287 8.234239 7.724176 4.031195 42 H 6.039697 7.120928 8.563170 7.774019 4.355700 31 32 33 34 35 31 H 0.000000 32 H 1.759236 0.000000 33 H 2.465667 3.051465 0.000000 34 H 2.427259 3.053144 2.895619 0.000000 35 H 2.750932 2.427285 3.874321 1.752864 0.000000 36 H 6.758385 7.209078 4.603225 5.525040 6.829188 37 H 7.589126 7.841048 6.549329 5.303428 6.155342 38 H 2.611748 2.449981 1.761550 3.975595 4.283708 39 O 6.896920 5.874062 7.129675 5.456212 4.325398 40 H 7.803049 6.747791 8.088940 6.365735 5.195719 41 O 6.995141 6.488821 7.746973 5.242406 4.270714 42 H 6.467924 6.039162 7.494831 4.880641 3.814363 36 37 38 39 40 36 H 0.000000 37 H 4.284615 0.000000 38 H 6.012672 7.988905 0.000000 39 O 8.210326 6.114400 7.373455 0.000000 40 H 9.033576 6.691163 8.299871 0.959979 0.000000 41 O 8.901212 6.009939 8.318852 2.690522 2.837806 42 H 9.080219 6.433801 8.020427 3.231328 3.491721 41 42 41 O 0.000000 42 H 0.959500 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3666144 0.1946581 0.1426521 Leave Link 202 at Thu Mar 1 09:09:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1997.6277904263 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030744216 Hartrees. Nuclear repulsion after empirical dispersion term = 1997.6247160047 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3589 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.99D-10 GePol: Maximum weight of points = 0.20722 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.32% GePol: Cavity surface area = 398.187 Ang**2 GePol: Cavity volume = 501.931 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153262964 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1997.6093897083 Hartrees. Leave Link 301 at Thu Mar 1 09:09:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44038 LenP2D= 94889. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:09:03 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:09:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000021 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46314162885 Leave Link 401 at Thu Mar 1 09:09:12 2018, MaxMem= 3087007744 cpu: 96.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38642763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2011 294. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-14 for 1303 1276. E= -1478.98712154845 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98712154845 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.689 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.14D-04 OVMax= 1.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98714724287 Delta-E= -0.000025694420 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98714724287 IErMin= 2 ErrMin= 3.43D-05 ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-07 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.105D+01 Coeff: -0.491D-01 0.105D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=2.69D-04 DE=-2.57D-05 OVMax= 6.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-06 CP: 1.00D+00 1.13D+00 E= -1478.98714852861 Delta-E= -0.000001285732 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98714852861 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 9.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-01 0.529D+00 0.529D+00 Coeff: -0.580D-01 0.529D+00 0.529D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=2.23D-04 DE=-1.29D-06 OVMax= 2.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.16D+00 9.27D-01 E= -1478.98714924740 Delta-E= -0.000000718792 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98714924740 IErMin= 4 ErrMin= 7.95D-06 ErrMax= 7.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-08 BMatP= 8.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-02-0.389D-01 0.162D+00 0.885D+00 Coeff: -0.786D-02-0.389D-01 0.162D+00 0.885D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=5.52D-05 DE=-7.19D-07 OVMax= 1.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.70D-07 CP: 1.00D+00 1.17D+00 1.06D+00 1.09D+00 E= -1478.98714933395 Delta-E= -0.000000086552 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98714933395 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 5.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-02-0.850D-01-0.117D-01 0.365D+00 0.727D+00 Coeff: 0.420D-02-0.850D-01-0.117D-01 0.365D+00 0.727D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=4.16D-05 DE=-8.66D-08 OVMax= 5.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.18D+00 1.12D+00 1.26D+00 9.43D-01 E= -1478.98714934942 Delta-E= -0.000000015469 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98714934942 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.258D-01-0.305D-01 0.707D-02 0.277D+00 0.770D+00 Coeff: 0.272D-02-0.258D-01-0.305D-01 0.707D-02 0.277D+00 0.770D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=8.03D-06 DE=-1.55D-08 OVMax= 2.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 1.00D+00 1.18D+00 1.13D+00 1.30D+00 1.06D+00 CP: 9.79D-01 E= -1478.98714935133 Delta-E= -0.000000001911 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98714935133 IErMin= 7 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03 0.161D-02-0.123D-01-0.519D-01 0.174D-01 0.339D+00 Coeff-Com: 0.706D+00 Coeff: 0.599D-03 0.161D-02-0.123D-01-0.519D-01 0.174D-01 0.339D+00 Coeff: 0.706D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=5.47D-06 DE=-1.91D-09 OVMax= 7.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.32D+00 1.09D+00 CP: 1.12D+00 9.71D-01 E= -1478.98714935155 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98714935155 IErMin= 8 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-04 0.433D-02-0.158D-02-0.248D-01-0.282D-01 0.552D-01 Coeff-Com: 0.323D+00 0.672D+00 Coeff: -0.691D-04 0.433D-02-0.158D-02-0.248D-01-0.282D-01 0.552D-01 Coeff: 0.323D+00 0.672D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=6.83D-07 DE=-2.19D-10 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.18D+00 1.14D+00 1.32D+00 1.10D+00 CP: 1.13D+00 1.03D+00 9.17D-01 E= -1478.98714935173 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98714935173 IErMin= 9 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04 0.184D-02 0.394D-03-0.657D-02-0.147D-01-0.797D-02 Coeff-Com: 0.714D-01 0.295D+00 0.660D+00 Coeff: -0.889D-04 0.184D-02 0.394D-03-0.657D-02-0.147D-01-0.797D-02 Coeff: 0.714D-01 0.295D+00 0.660D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=5.29D-07 DE=-1.80D-10 OVMax= 5.40D-07 Error on total polarization charges = 0.00882 SCF Done: E(RM062X) = -1478.98714935 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473660773879D+03 PE=-7.475373738877D+03 EE= 2.525116425938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.62 (included in total energy above) Leave Link 502 at Thu Mar 1 09:26:24 2018, MaxMem= 3087007744 cpu: 12319.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:26:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58185776D+02 Leave Link 801 at Thu Mar 1 09:26:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:26:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:26:25 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:26:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:26:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44038 LenP2D= 94889. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 09:26:47 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:26:47 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:31:15 2018, MaxMem= 3087007744 cpu: 3212.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.43565256D+00-8.63467237D-01 1.78863776D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003535955 0.000887941 -0.001051346 2 6 -0.000718518 0.000054836 -0.000248901 3 6 -0.000482516 0.000057793 -0.000596230 4 6 -0.000403256 -0.000058513 0.000298852 5 6 0.000025723 -0.000006914 -0.000578122 6 6 0.000055578 -0.000105938 0.000303050 7 6 0.000292819 -0.000075082 -0.000100232 8 8 0.001683361 0.000295816 0.000832561 9 14 0.002051390 -0.000317171 0.000697586 10 1 0.000045280 0.000100343 -0.000022962 11 6 -0.000649623 0.000394812 -0.000826025 12 6 -0.000945757 0.000073342 0.000124924 13 6 0.000403295 -0.000116386 0.000062715 14 6 0.000247782 -0.000067522 -0.000091103 15 6 0.000247960 -0.000043966 0.000064093 16 6 0.000004988 0.000024085 -0.000192831 17 6 -0.000004586 0.000041087 -0.000045328 18 6 -0.000108566 0.000062119 -0.000165585 19 1 0.000029753 -0.000009402 -0.000008321 20 1 0.000030530 -0.000007230 0.000015708 21 1 -0.000006682 0.000004174 -0.000024393 22 1 -0.000008106 0.000006116 -0.000002597 23 1 -0.000023065 0.000009172 -0.000019930 24 1 -0.000060091 -0.000033316 -0.000015231 25 1 -0.000099644 0.000045170 -0.000004753 26 6 -0.000164382 -0.000069756 0.000275532 27 6 -0.000644485 0.000050855 0.000839414 28 1 0.000057449 -0.000009118 -0.000009012 29 1 -0.000053685 0.000008381 -0.000071016 30 1 -0.000054389 -0.000005758 0.000067793 31 1 -0.000020437 -0.000010974 0.000063407 32 1 0.000055304 -0.000035802 0.000012528 33 1 -0.000103737 0.000019276 0.000087388 34 1 -0.000134375 0.000042188 -0.000089028 35 1 0.000004887 0.000043872 -0.000136704 36 1 0.000019308 -0.000000063 -0.000079365 37 1 0.000018952 -0.000013613 0.000050410 38 1 -0.000027945 -0.000013077 0.000117878 39 8 0.001145746 -0.000403438 0.000162317 40 1 0.000074973 -0.000020661 0.000008909 41 8 0.001647964 -0.000787312 0.000312806 42 1 0.000106757 -0.000010367 -0.000018856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535955 RMS 0.000517140 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:31:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 300 Point Number: 62 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.863129 -0.312815 -1.106439 2 6 1.789072 -0.441775 0.699507 3 6 2.975413 -0.532972 1.434154 4 6 0.567777 -0.471475 1.371513 5 6 2.935275 -0.633037 2.816942 6 6 0.537532 -0.558502 2.755257 7 6 1.716395 -0.635684 3.480801 8 8 -0.551323 -0.489693 -1.284873 9 14 -1.862861 0.378846 -1.399355 10 1 1.252944 0.824116 -1.608510 11 6 1.695350 -1.893076 -1.999810 12 6 3.633602 -0.084446 -1.562746 13 6 -2.538152 0.956272 0.263917 14 6 -3.490440 0.220574 0.975262 15 6 -2.014461 2.096942 0.880644 16 6 -3.895934 0.599343 2.249815 17 6 -2.412220 2.484412 2.153916 18 6 -3.353913 1.731870 2.843582 19 1 -3.925018 -0.661196 0.517420 20 1 -1.278090 2.693434 0.351265 21 1 -4.637365 0.013750 2.780195 22 1 -1.989322 3.372250 2.608635 23 1 -3.668000 2.030112 3.836390 24 1 3.618099 0.531084 -2.466549 25 1 4.225374 0.452546 -0.825293 26 6 3.022559 -2.139893 -2.725870 27 6 4.142092 -1.485164 -1.912063 28 1 1.688458 -0.702330 4.561044 29 1 3.939641 -0.532536 0.945698 30 1 -0.343142 -0.436723 0.795135 31 1 3.192272 -3.206603 -2.868626 32 1 2.983529 -1.678663 -3.715230 33 1 4.323080 -2.061805 -1.000411 34 1 1.494899 -2.639588 -1.228808 35 1 0.816692 -1.839542 -2.633264 36 1 3.860682 -0.703801 3.373568 37 1 -0.420134 -0.563625 3.259998 38 1 5.079043 -1.445818 -2.467427 39 8 -1.559683 1.757356 -2.280793 40 1 -2.332334 2.290376 -2.481938 41 8 -3.164082 -0.393501 -2.084268 42 1 -2.934045 -1.145762 -2.633656 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 6.90532 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. Point Number 63 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:31:21 2018, MaxMem= 3087007744 cpu: 17.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.858138 -0.311595 -1.107911 2 6 0 1.786442 -0.441578 0.698599 3 6 0 2.973658 -0.532764 1.431987 4 6 0 0.566308 -0.471688 1.372617 5 6 0 2.935366 -0.633063 2.814844 6 6 0 0.537735 -0.558884 2.756369 7 6 0 1.717456 -0.635957 3.480444 8 8 0 -0.546711 -0.488843 -1.282615 9 14 0 -1.859639 0.378355 -1.398268 10 1 0 1.254566 0.829005 -1.609777 11 6 0 1.693006 -1.891661 -2.002792 12 6 0 3.630126 -0.084182 -1.562288 13 6 0 -2.536679 0.955847 0.264145 14 6 0 -3.489533 0.220324 0.974927 15 6 0 -2.013555 2.096778 0.880877 16 6 0 -3.895913 0.599427 2.249110 17 6 0 -2.412235 2.484559 2.153750 18 6 0 -3.354306 1.732091 2.842977 19 1 0 -3.923719 -0.661612 0.517043 20 1 0 -1.276752 2.693124 0.351936 21 1 0 -4.637660 0.013924 2.779137 22 1 0 -1.989673 3.372519 2.608526 23 1 0 -3.669006 2.030509 3.835535 24 1 0 3.615447 0.529686 -2.467286 25 1 0 4.221059 0.454542 -0.825411 26 6 0 3.021974 -2.140148 -2.724865 27 6 0 4.139745 -1.484965 -1.909028 28 1 0 1.690955 -0.702728 4.560715 29 1 0 3.937349 -0.532183 0.942573 30 1 0 -0.345548 -0.436967 0.798007 31 1 0 3.191424 -3.207142 -2.865885 32 1 0 2.985880 -1.680122 -3.714902 33 1 0 4.318627 -2.060978 -0.996549 34 1 0 1.489064 -2.637902 -1.232443 35 1 0 0.816662 -1.837732 -2.639336 36 1 0 3.861573 -0.703808 3.370151 37 1 0 -0.419350 -0.564209 3.262211 38 1 0 5.077922 -1.446348 -2.462403 39 8 0 -1.556575 1.756271 -2.280358 40 1 0 -2.329091 2.289473 -2.481552 41 8 0 -3.159576 -0.395643 -2.083394 42 1 0 -2.929312 -1.146439 -2.634682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.812598 0.000000 3 C 2.782873 1.398447 0.000000 4 C 2.801334 1.394251 2.408856 0.000000 5 C 4.080658 2.415614 1.387019 2.778219 0.000000 6 C 4.091121 2.409865 2.772794 1.386791 2.399491 7 C 4.601957 2.789482 2.405176 2.407293 1.387926 8 O 2.417693 3.061217 4.445671 2.879126 5.379111 9 Si 3.792388 4.285213 5.674614 3.779629 6.462612 10 H 1.384607 2.688098 3.749936 3.325684 4.953787 11 C 1.823373 3.067406 3.909524 3.831339 5.131973 12 C 1.843398 2.939135 3.098042 4.260377 4.465787 13 C 4.775286 4.564091 5.826116 3.590974 6.242914 14 C 5.763570 5.324508 6.522950 4.133628 6.737425 15 C 4.974490 4.573452 5.664849 3.673489 5.973616 16 C 6.723738 5.981382 7.010032 4.671931 6.964586 17 C 6.057475 5.320586 6.215547 4.268640 6.225227 18 C 6.852426 5.979171 6.867575 4.731788 6.719727 19 H 6.016050 5.717282 6.958989 4.574759 7.233793 20 H 4.581160 4.396555 5.444157 3.801933 5.905200 21 H 7.576971 6.767954 7.748925 5.412522 7.600697 22 H 6.495403 5.696860 6.424184 4.778958 6.351636 23 H 7.776402 6.761176 7.514811 5.501349 7.194036 24 H 2.375665 3.783046 4.092068 5.004483 5.451183 25 H 2.500034 3.008820 2.761635 4.364222 4.010904 26 C 2.704193 4.016439 4.457066 5.059982 5.741706 27 C 2.687808 3.664206 3.664536 4.956347 4.948862 28 H 5.684563 3.872114 3.385728 3.388537 2.145106 29 H 2.928525 2.166594 1.080845 3.398899 2.125923 30 H 2.916243 2.134311 3.380567 1.078361 3.856227 31 H 3.640373 4.725237 5.066698 5.686725 6.241966 32 H 3.152947 4.738315 5.273239 5.761727 6.613356 33 H 3.021051 3.450789 3.168939 4.713671 4.298729 34 H 2.358692 2.939591 3.706051 3.511453 4.742542 35 H 2.399798 3.745868 4.788658 4.245529 5.973962 36 H 4.921445 3.392952 2.138721 3.860413 1.082233 37 H 4.934444 3.384179 3.855284 2.133225 3.385115 38 H 3.672781 4.672829 4.519827 6.001000 5.753374 39 O 4.160645 4.988035 6.288418 4.776470 7.200524 40 H 5.117161 5.874489 7.169377 5.555355 8.019199 41 O 5.112347 5.674918 7.070591 5.082520 7.822878 42 H 5.093886 5.817725 7.194404 5.360326 8.022178 6 7 8 9 10 6 C 0.000000 7 C 1.386350 0.000000 8 O 4.182622 5.275873 0.000000 9 Si 4.887415 6.134025 1.577716 0.000000 10 H 4.637166 5.317023 2.255739 3.153743 0.000000 11 C 5.075486 5.625235 2.739139 4.259073 2.783651 12 C 5.332825 5.421431 4.205703 5.511657 2.545477 13 C 4.237642 5.565616 2.905093 1.885602 4.230982 14 C 4.472090 5.841538 3.776191 2.883328 5.436696 15 C 4.132687 5.305284 3.676652 2.858526 4.300142 16 C 4.610448 5.878117 4.987441 4.183139 6.439809 17 C 4.281124 5.343415 4.912221 4.166328 5.509122 18 C 4.517085 5.633541 5.462202 4.696252 6.471807 19 H 4.992966 6.372225 3.830509 3.001728 5.793094 20 H 4.432744 5.462200 3.650977 2.959920 3.705513 21 H 5.207047 6.426637 5.786749 5.030002 7.392242 22 H 4.676065 5.529098 5.668619 5.003631 5.898189 23 H 5.056306 6.020805 6.503178 5.778937 7.438857 24 H 6.159859 6.351109 4.445717 5.580525 2.529559 25 H 5.236703 5.098785 4.881664 6.108098 3.091203 26 C 6.222199 6.516918 4.188366 5.650917 3.630843 27 C 5.966408 5.969481 4.831927 6.302812 3.710561 28 H 2.146223 1.082657 6.260784 7.020323 6.372724 29 H 3.853303 3.373349 5.006010 6.317728 3.945206 30 H 2.151798 3.389845 2.090968 2.789417 3.156022 31 H 6.757594 7.004247 4.885647 6.365762 4.649700 32 H 7.009133 7.380528 4.451333 5.751798 3.704689 33 H 5.534964 5.370312 5.121031 6.654525 4.256351 34 H 4.597604 5.125550 2.960634 4.509891 3.495256 35 H 5.552196 6.301381 2.349250 3.689699 2.891926 36 H 3.383138 2.148024 6.413066 7.526032 5.826292 37 H 1.082552 2.149119 4.547235 4.968191 5.336601 38 H 6.973985 6.875093 5.826252 7.252012 4.530150 39 O 5.925766 7.044777 2.656286 1.663906 3.035130 40 H 6.615712 7.776766 3.511890 2.246389 3.966807 41 O 6.092624 7.402667 2.734409 1.660815 4.605293 42 H 6.436541 7.697260 2.817322 2.235602 4.738949 11 12 13 14 15 11 C 0.000000 12 C 2.685788 0.000000 13 C 5.580102 6.515136 0.000000 14 C 6.339243 7.564372 1.397905 0.000000 15 C 6.161314 6.525089 1.398478 2.389233 0.000000 16 C 7.451188 8.463766 2.432003 1.390110 2.767200 17 C 7.299394 7.544369 2.433733 2.770731 1.389074 18 C 7.879620 8.455028 2.814506 2.406934 2.404256 19 H 6.277753 7.856056 2.145696 1.084429 3.374880 20 H 5.948484 5.954422 2.147849 3.376279 1.085489 21 H 8.159377 9.338837 3.409769 2.148480 3.850662 22 H 7.908095 7.805551 3.411106 3.854161 2.147756 23 H 8.844244 9.321252 3.897678 3.389993 3.387464 24 H 3.126412 1.093650 6.744699 7.900966 6.734362 25 H 3.644440 1.087388 6.863342 7.921446 6.669241 26 C 1.532740 2.438940 7.029793 7.852389 7.503964 27 C 2.482080 1.530402 7.433362 8.332531 7.646931 28 H 6.670322 6.452454 6.251742 6.367680 5.924681 29 H 3.944671 2.563088 6.677390 7.464977 6.506036 30 H 3.757168 4.636964 2.650659 3.216827 3.034630 31 H 2.172712 3.412433 7.742010 8.434130 8.322356 32 H 2.155828 2.756052 7.299302 8.218100 7.770490 33 H 2.816927 2.168367 7.595117 8.370091 7.804371 34 H 1.091744 3.348795 5.600126 6.150477 6.257129 35 H 1.084470 3.485764 5.242058 5.986803 5.990192 36 H 5.914575 4.976592 7.303379 7.786518 6.968278 37 H 5.826186 6.316999 3.972663 3.908091 3.910639 38 H 3.444881 2.182158 8.437224 9.380529 8.603506 39 O 4.893284 5.550204 2.841791 4.085626 3.212193 40 H 5.821371 6.480089 3.059494 4.192285 3.382694 41 O 5.078594 6.816789 2.779472 3.137135 4.038865 42 H 4.724453 6.730872 3.602355 3.900150 4.869930 16 17 18 19 20 16 C 0.000000 17 C 2.400857 0.000000 18 C 1.388864 1.388790 0.000000 19 H 2.142673 3.855098 3.385854 0.000000 20 H 3.852641 2.139943 3.383061 4.276441 0.000000 21 H 1.083481 3.383439 2.145499 2.466400 4.936103 22 H 3.384224 1.083445 2.146671 4.938527 2.462119 23 H 2.148541 2.148030 1.083172 4.280745 4.277546 24 H 8.869598 7.842733 8.844327 8.195390 6.046659 25 H 8.680951 7.549634 8.513247 8.329790 6.051721 26 C 8.950020 8.644040 9.308708 7.806324 7.162840 27 C 9.284750 8.671316 9.438845 8.460684 7.204639 28 H 6.184837 5.726120 5.859490 6.919359 6.168705 29 H 8.021694 7.133366 7.868081 7.873640 6.159408 30 H 3.973022 3.826820 4.235486 3.596208 3.295996 31 H 9.533283 9.433621 9.991682 8.279443 8.070447 32 H 9.387484 8.995849 9.738939 8.166351 7.337199 33 H 9.224464 8.711533 9.381004 8.496203 7.465131 34 H 7.183278 7.275029 7.691822 6.022013 6.211267 35 H 7.214222 7.216762 7.758631 5.815255 5.818827 36 H 7.945674 7.141847 7.634162 8.291729 6.859385 37 H 3.803539 3.807264 3.750028 4.452643 4.451411 38 H 10.339887 9.636564 10.457151 9.514329 8.089352 39 O 5.227511 4.574262 5.429639 4.390328 2.808018 40 H 5.262162 4.640151 5.450904 4.499257 3.049427 41 O 4.505879 5.177593 5.369758 2.723403 4.360773 42 H 5.275774 6.031633 6.202524 3.340251 5.137420 21 22 23 24 25 21 H 0.000000 22 H 4.280315 0.000000 23 H 2.474042 2.475217 0.000000 24 H 9.793096 8.078548 9.748911 0.000000 25 H 9.574122 7.673312 9.298452 1.751618 0.000000 26 C 9.674919 9.162487 10.256824 2.747102 3.431930 27 C 10.063219 9.031789 10.311893 2.155309 2.223179 28 H 6.613544 5.828011 6.060169 7.390218 6.062266 29 H 8.786465 7.290521 8.531896 3.585850 2.044477 30 H 4.748726 4.526954 5.134236 5.223603 4.927898 31 H 10.175268 10.005243 10.927374 3.781873 4.316435 32 H 10.156806 9.501109 10.726854 2.614604 3.798897 33 H 9.938617 9.072713 10.192722 3.060894 2.523222 34 H 7.788562 7.935983 8.607215 4.009981 4.146406 35 H 7.908103 7.909633 8.775446 3.669804 4.487178 36 H 8.549935 7.171722 8.025128 5.971412 4.367350 37 H 4.285059 4.288478 4.197799 7.092484 6.267369 38 H 11.135469 9.944180 11.325251 2.458367 2.650913 39 O 6.174735 5.167303 6.476243 5.318765 6.098560 40 H 6.179196 5.215083 6.462818 6.199563 7.001018 41 O 5.098694 6.130402 6.417122 6.848689 7.535192 42 H 5.794336 6.985351 7.245954 6.758053 7.547477 26 27 28 29 30 26 C 0.000000 27 C 1.531099 0.000000 28 H 7.544367 6.961756 0.000000 29 H 4.107744 3.013367 4.262198 0.000000 30 H 5.162524 5.342676 4.286717 4.286394 0.000000 31 H 1.089531 2.186500 7.979843 4.713402 5.797253 32 H 1.092291 2.151900 8.433148 4.890310 5.745450 33 H 2.162094 1.093804 6.295451 2.498556 5.254748 34 H 2.196564 2.968693 6.111166 3.893436 3.511787 35 H 2.227594 3.420625 7.341210 4.926785 3.889499 36 H 6.318007 5.343905 2.475687 2.434817 4.938319 37 H 7.083176 6.955203 2.481670 4.935846 2.468590 38 H 2.185673 1.089905 7.832542 3.705464 6.408054 39 O 6.028498 6.564416 7.961998 6.768125 3.969032 40 H 6.950874 7.511325 8.643354 7.678193 4.703555 41 O 6.454947 7.382216 8.232019 7.716311 4.027770 42 H 6.034351 7.114262 8.562563 7.766923 4.354600 31 32 33 34 35 31 H 0.000000 32 H 1.759224 0.000000 33 H 2.465501 3.051345 0.000000 34 H 2.426972 3.052934 2.897398 0.000000 35 H 2.750655 2.426354 3.874577 1.752639 0.000000 36 H 6.753068 7.205415 4.595529 5.527512 6.831632 37 H 7.587908 7.843530 6.544142 5.305108 6.162617 38 H 2.611909 2.449499 1.761541 3.976494 4.282853 39 O 6.893606 5.873723 7.123030 5.448193 4.321803 40 H 7.799781 6.747426 8.082315 6.357484 5.191771 41 O 6.989422 6.486782 7.738094 5.230841 4.266047 42 H 6.462457 6.036654 7.486820 4.869577 3.809229 36 37 38 39 40 36 H 0.000000 37 H 4.284558 0.000000 38 H 6.004129 7.985573 0.000000 39 O 8.205887 6.115389 7.369292 0.000000 40 H 9.029202 6.691893 8.295817 0.959981 0.000000 41 O 8.895653 6.009388 8.312882 2.690566 2.838677 42 H 9.075795 6.435235 8.014700 3.230430 3.491305 41 42 41 O 0.000000 42 H 0.959497 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3668519 0.1948536 0.1427902 Leave Link 202 at Thu Mar 1 09:31:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1998.2343277932 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030749006 Hartrees. Nuclear repulsion after empirical dispersion term = 1998.2312528926 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3584 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-09 GePol: Maximum weight of points = 0.20716 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 398.001 Ang**2 GePol: Cavity volume = 501.753 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153233048 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1998.2159295877 Hartrees. Leave Link 301 at Thu Mar 1 09:31:24 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44039 LenP2D= 94901. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:31:27 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:31:28 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000021 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46299153973 Leave Link 401 at Thu Mar 1 09:31:39 2018, MaxMem= 3087007744 cpu: 98.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38535168. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 8.97D-15 for 2078 1810. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 3024 845. E= -1478.98727460234 DIIS: error= 1.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98727460234 IErMin= 1 ErrMin= 1.94D-04 ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.690 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.24D-04 OVMax= 1.62D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98730052363 Delta-E= -0.000025921295 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98730052363 IErMin= 2 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.105D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=2.74D-04 DE=-2.59D-05 OVMax= 6.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.12D-06 CP: 1.00D+00 1.12D+00 E= -1478.98730182849 Delta-E= -0.000001304857 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98730182849 IErMin= 3 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-07 BMatP= 9.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.529D+00 0.528D+00 Coeff: -0.579D-01 0.529D+00 0.528D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.25D-04 DE=-1.30D-06 OVMax= 2.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.17D+00 9.30D-01 E= -1478.98730256318 Delta-E= -0.000000734694 Rises=F Damp=F DIIS: error= 8.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98730256318 IErMin= 4 ErrMin= 8.26D-06 ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 8.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-02-0.385D-01 0.162D+00 0.885D+00 Coeff: -0.800D-02-0.385D-01 0.162D+00 0.885D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=5.66D-05 DE=-7.35D-07 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.17D+00 1.07D+00 1.09D+00 E= -1478.98730265140 Delta-E= -0.000000088213 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98730265140 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-02-0.848D-01-0.117D-01 0.366D+00 0.727D+00 Coeff: 0.410D-02-0.848D-01-0.117D-01 0.366D+00 0.727D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=4.18D-05 DE=-8.82D-08 OVMax= 5.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.18D+00 1.13D+00 1.26D+00 9.41D-01 E= -1478.98730266687 Delta-E= -0.000000015473 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98730266687 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.261D-01-0.302D-01 0.957D-02 0.278D+00 0.766D+00 Coeff: 0.270D-02-0.261D-01-0.302D-01 0.957D-02 0.278D+00 0.766D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=7.92D-06 DE=-1.55D-08 OVMax= 2.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.46D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.30D+00 1.06D+00 CP: 9.77D-01 E= -1478.98730266898 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98730266898 IErMin= 7 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-03 0.138D-02-0.122D-01-0.503D-01 0.186D-01 0.337D+00 Coeff-Com: 0.705D+00 Coeff: 0.606D-03 0.138D-02-0.122D-01-0.503D-01 0.186D-01 0.337D+00 Coeff: 0.705D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=5.33D-06 DE=-2.11D-09 OVMax= 7.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.32D+00 1.09D+00 CP: 1.11D+00 9.70D-01 E= -1478.98730266923 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98730266923 IErMin= 8 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-04 0.424D-02-0.153D-02-0.244D-01-0.277D-01 0.545D-01 Coeff-Com: 0.322D+00 0.673D+00 Coeff: -0.629D-04 0.424D-02-0.153D-02-0.244D-01-0.277D-01 0.545D-01 Coeff: 0.322D+00 0.673D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=6.87D-07 DE=-2.53D-10 OVMax= 2.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.18D+00 1.14D+00 1.32D+00 1.10D+00 CP: 1.13D+00 1.03D+00 9.21D-01 E= -1478.98730266915 Delta-E= 0.000000000082 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98730266923 IErMin= 9 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.182D-02 0.412D-03-0.652D-02-0.147D-01-0.830D-02 Coeff-Com: 0.709D-01 0.296D+00 0.660D+00 Coeff: -0.874D-04 0.182D-02 0.412D-03-0.652D-02-0.147D-01-0.830D-02 Coeff: 0.709D-01 0.296D+00 0.660D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=5.30D-07 DE= 8.23D-11 OVMax= 5.44D-07 Error on total polarization charges = 0.00883 SCF Done: E(RM062X) = -1478.98730267 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 KE= 1.473657932576D+03 PE=-7.476577272822D+03 EE= 2.525716107990D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.62 (included in total energy above) Leave Link 502 at Thu Mar 1 09:48:46 2018, MaxMem= 3087007744 cpu: 12260.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 09:48:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58686206D+02 Leave Link 801 at Thu Mar 1 09:48:46 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 09:48:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 09:48:47 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 09:48:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 09:48:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44039 LenP2D= 94901. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 09:49:10 2018, MaxMem= 3087007744 cpu: 263.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 09:49:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 09:53:39 2018, MaxMem= 3087007744 cpu: 3221.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.39861922D+00-8.56876488D-01 1.75242778D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003704843 0.000897511 -0.001086451 2 6 -0.000744940 0.000055236 -0.000254141 3 6 -0.000501068 0.000058852 -0.000613129 4 6 -0.000416746 -0.000059881 0.000314180 5 6 0.000024785 -0.000007382 -0.000594697 6 6 0.000057507 -0.000107592 0.000317979 7 6 0.000302248 -0.000076780 -0.000099720 8 8 0.001767832 0.000333042 0.000848705 9 14 0.002135384 -0.000313416 0.000717165 10 1 0.000046969 0.000103429 -0.000024007 11 6 -0.000661699 0.000390175 -0.000843136 12 6 -0.000990665 0.000076018 0.000128401 13 6 0.000421825 -0.000122890 0.000064562 14 6 0.000259439 -0.000072278 -0.000096454 15 6 0.000258486 -0.000046725 0.000065814 16 6 0.000006902 0.000022537 -0.000202239 17 6 -0.000004219 0.000040950 -0.000048057 18 6 -0.000111274 0.000061649 -0.000173128 19 1 0.000031092 -0.000009964 -0.000008780 20 1 0.000031738 -0.000007511 0.000016292 21 1 -0.000006788 0.000004085 -0.000025546 22 1 -0.000008418 0.000006222 -0.000002784 23 1 -0.000023808 0.000009205 -0.000020765 24 1 -0.000063642 -0.000033870 -0.000015606 25 1 -0.000104147 0.000046834 -0.000004974 26 6 -0.000168323 -0.000073026 0.000283500 27 6 -0.000666437 0.000061957 0.000857420 28 1 0.000059406 -0.000009320 -0.000008970 29 1 -0.000055557 0.000008692 -0.000073198 30 1 -0.000056484 -0.000005751 0.000070941 31 1 -0.000020230 -0.000011348 0.000064957 32 1 0.000056045 -0.000036672 0.000012815 33 1 -0.000106178 0.000020475 0.000089333 34 1 -0.000135836 0.000041553 -0.000090012 35 1 0.000004944 0.000041784 -0.000139814 36 1 0.000019880 -0.000000055 -0.000081800 37 1 0.000019608 -0.000013810 0.000052533 38 1 -0.000029305 -0.000011648 0.000120104 39 8 0.001171008 -0.000408501 0.000162843 40 1 0.000076170 -0.000021447 0.000009110 41 8 0.001718534 -0.000821377 0.000331669 42 1 0.000110804 -0.000008962 -0.000020914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704843 RMS 0.000538046 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 09:53:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 300 Point Number: 63 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.858138 -0.311595 -1.107911 2 6 1.786442 -0.441578 0.698599 3 6 2.973658 -0.532764 1.431987 4 6 0.566308 -0.471688 1.372617 5 6 2.935366 -0.633063 2.814844 6 6 0.537735 -0.558884 2.756369 7 6 1.717456 -0.635957 3.480444 8 8 -0.546711 -0.488843 -1.282615 9 14 -1.859639 0.378355 -1.398268 10 1 1.254566 0.829005 -1.609777 11 6 1.693006 -1.891661 -2.002792 12 6 3.630126 -0.084182 -1.562288 13 6 -2.536679 0.955847 0.264145 14 6 -3.489533 0.220324 0.974927 15 6 -2.013555 2.096778 0.880877 16 6 -3.895913 0.599427 2.249110 17 6 -2.412235 2.484559 2.153750 18 6 -3.354306 1.732091 2.842977 19 1 -3.923719 -0.661612 0.517043 20 1 -1.276752 2.693124 0.351936 21 1 -4.637660 0.013924 2.779137 22 1 -1.989673 3.372519 2.608526 23 1 -3.669006 2.030509 3.835535 24 1 3.615447 0.529686 -2.467286 25 1 4.221059 0.454542 -0.825411 26 6 3.021974 -2.140148 -2.724865 27 6 4.139745 -1.484965 -1.909028 28 1 1.690955 -0.702728 4.560715 29 1 3.937349 -0.532183 0.942573 30 1 -0.345548 -0.436967 0.798007 31 1 3.191424 -3.207142 -2.865885 32 1 2.985880 -1.680122 -3.714902 33 1 4.318627 -2.060978 -0.996549 34 1 1.489064 -2.637902 -1.232443 35 1 0.816662 -1.837732 -2.639336 36 1 3.861573 -0.703808 3.370151 37 1 -0.419350 -0.564209 3.262211 38 1 5.077922 -1.446348 -2.462403 39 8 -1.556575 1.756271 -2.280358 40 1 -2.329091 2.289473 -2.481552 41 8 -3.159576 -0.395643 -2.083394 42 1 -2.929312 -1.146439 -2.634682 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.01683 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. Point Number 64 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 09:53:39 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.853100 -0.310406 -1.109377 2 6 0 1.783817 -0.441387 0.697705 3 6 0 2.971902 -0.532559 1.429840 4 6 0 0.564846 -0.471897 1.373734 5 6 0 2.935451 -0.633090 2.812765 6 6 0 0.537939 -0.559259 2.757492 7 6 0 1.718511 -0.636225 3.480102 8 8 0 -0.542043 -0.487928 -1.280398 9 14 0 -1.856409 0.377888 -1.397191 10 1 0 1.256197 0.833849 -1.611044 11 6 0 1.690704 -1.890314 -2.005725 12 6 0 3.626620 -0.083919 -1.561836 13 6 0 -2.535193 0.955414 0.264370 14 6 0 -3.488617 0.220066 0.974586 15 6 0 -2.012645 2.096611 0.881107 16 6 0 -3.895885 0.599502 2.248397 17 6 0 -2.412249 2.484700 2.153581 18 6 0 -3.354695 1.732302 2.842367 19 1 0 -3.922410 -0.662036 0.516660 20 1 0 -1.275412 2.692815 0.352607 21 1 0 -4.637948 0.014088 2.778068 22 1 0 -1.990025 3.372784 2.608413 23 1 0 -3.670006 2.030894 3.834675 24 1 0 3.612743 0.528312 -2.468008 25 1 0 4.216714 0.456534 -0.825536 26 6 0 3.021395 -2.140404 -2.723869 27 6 0 4.137404 -1.484735 -1.906039 28 1 0 1.693442 -0.703120 4.560399 29 1 0 3.935057 -0.531828 0.939474 30 1 0 -0.347953 -0.437202 0.800907 31 1 0 3.190612 -3.207673 -2.863181 32 1 0 2.988179 -1.681570 -3.714565 33 1 0 4.314236 -2.060131 -0.992756 34 1 0 1.483384 -2.636283 -1.236011 35 1 0 0.816646 -1.836073 -2.645308 36 1 0 3.862453 -0.703814 3.366755 37 1 0 -0.418568 -0.564780 3.264432 38 1 0 5.076781 -1.446803 -2.457461 39 8 0 -1.553514 1.755212 -2.279938 40 1 0 -2.325914 2.288571 -2.481172 41 8 0 -3.155048 -0.397796 -2.082501 42 1 0 -2.924573 -1.147060 -2.635776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.813147 0.000000 3 C 2.783648 1.398528 0.000000 4 C 2.802056 1.394215 2.408474 0.000000 5 C 4.081521 2.415883 1.387054 2.777870 0.000000 6 C 4.091974 2.410151 2.772644 1.386774 2.399286 7 C 4.602998 2.789975 2.405268 2.407225 1.387909 8 O 2.407794 3.053634 4.437926 2.875739 5.372897 9 Si 3.783786 4.279140 5.668651 3.776590 6.458152 10 H 1.384659 2.689783 3.749358 3.330441 4.953977 11 C 1.823711 3.068647 3.909997 3.834085 5.133016 12 C 1.844286 2.937556 3.095167 4.259409 4.462784 13 C 4.769339 4.559899 5.822412 3.588613 6.240642 14 C 5.758319 5.320972 6.520123 4.131427 6.736129 15 C 4.969883 4.570360 5.662098 3.671972 5.972121 16 C 6.719629 5.978889 7.008431 4.670231 6.964550 17 C 6.054148 5.318696 6.214236 4.267636 6.225193 18 C 6.849091 5.977357 6.866633 4.730557 6.720259 19 H 6.010337 5.713360 6.955731 4.572329 7.232095 20 H 4.576496 4.393312 5.440877 3.800612 5.902998 21 H 7.573059 6.765680 7.747668 5.410859 7.601080 22 H 6.492877 5.695663 6.423508 4.778427 6.352094 23 H 7.773676 6.759951 7.514617 5.500379 7.195358 24 H 2.376062 3.782463 4.090152 5.004906 5.449233 25 H 2.501087 3.007577 2.759453 4.362903 4.008261 26 C 2.705622 4.015648 4.454314 5.060523 5.738789 27 C 2.689195 3.661617 3.659662 4.954385 4.943390 28 H 5.685603 3.872606 3.385846 3.388514 2.145161 29 H 2.929397 2.166672 1.080799 3.398603 2.125720 30 H 2.917173 2.134270 3.380250 1.078209 3.855734 31 H 3.641280 4.723486 5.063012 5.685997 6.237784 32 H 3.155234 4.738847 5.271185 5.764256 6.611213 33 H 3.021974 3.446885 3.162959 4.709638 4.291793 34 H 2.358481 2.940594 3.707844 3.512699 4.744879 35 H 2.400204 3.749174 4.790732 4.251715 5.977212 36 H 4.922198 3.393144 2.138703 3.860069 1.082238 37 H 4.935117 3.384347 3.855133 2.133182 3.384983 38 H 3.674350 4.670069 4.514140 5.998838 5.746538 39 O 4.152349 4.982889 6.282972 4.774598 7.196556 40 H 5.108880 5.869226 7.163913 5.553105 8.015225 41 O 5.102563 5.667789 7.063584 5.078254 7.817492 42 H 5.084883 5.811970 7.188550 5.357990 8.018144 6 7 8 9 10 6 C 0.000000 7 C 1.386304 0.000000 8 O 4.180431 5.272045 0.000000 9 Si 4.885953 6.131596 1.578238 0.000000 10 H 4.641201 5.319269 2.256122 3.153085 0.000000 11 C 5.078269 5.627416 2.734584 4.254065 2.786689 12 C 5.331276 5.419139 4.197640 5.504905 2.542366 13 C 4.237219 5.564912 2.905545 1.885490 4.231618 14 C 4.472052 5.841663 3.777367 2.883459 5.438333 15 C 4.132789 5.305158 3.676223 2.858157 4.300083 16 C 4.610933 5.879249 4.988302 4.183168 6.441596 17 C 4.281822 5.344437 4.911863 4.166005 5.509556 18 C 4.517859 5.635073 5.462382 4.696078 6.473052 19 H 4.992655 6.372020 3.832311 3.002104 5.795064 20 H 4.432572 5.461438 3.649884 2.959432 3.704149 21 H 5.207586 6.428089 5.787884 5.030119 7.394407 22 H 4.676941 5.530392 5.667856 5.003211 5.898132 23 H 5.057273 6.022903 6.503275 5.778753 7.440178 24 H 6.159796 6.350140 4.439078 5.575025 2.526074 25 H 5.234818 5.096436 4.872851 6.100475 3.086106 26 C 6.221969 6.515314 4.184779 5.647551 3.633247 27 C 5.963320 5.965026 4.825172 6.297149 3.710015 28 H 2.146242 1.082656 6.257684 7.018753 6.374964 29 H 3.853097 3.373243 4.997418 6.310996 3.942907 30 H 2.151262 3.389391 2.090951 2.787731 3.163285 31 H 6.755941 7.001190 4.882103 6.362216 4.652280 32 H 7.010762 7.380247 4.451115 5.751662 3.708355 33 H 5.529684 5.363931 5.112534 6.647131 4.255467 34 H 4.599562 5.128084 2.952923 4.501713 3.497725 35 H 5.558614 6.306635 2.350854 3.688447 2.896790 36 H 3.382971 2.148000 6.406421 7.521346 5.825415 37 H 1.082554 2.149122 4.547156 4.968575 5.341466 38 H 6.970262 6.869473 5.820318 7.247260 4.529311 39 O 5.925087 7.042953 2.655905 1.663734 3.031634 40 H 6.614786 7.774870 3.511837 2.246366 3.962935 41 O 6.090136 7.399391 2.734829 1.660662 4.604162 42 H 6.435980 7.695657 2.819211 2.236187 4.738450 11 12 13 14 15 11 C 0.000000 12 C 2.684748 0.000000 13 C 5.577608 6.510237 0.000000 14 C 6.337296 7.559923 1.397912 0.000000 15 C 6.159884 6.521042 1.398481 2.389278 0.000000 16 C 7.450284 8.460084 2.431979 1.390121 2.767203 17 C 7.298959 7.541224 2.433711 2.770770 1.389060 18 C 7.879301 8.451888 2.814463 2.406948 2.404237 19 H 6.275201 7.851256 2.145732 1.084424 3.374930 20 H 5.946818 5.950231 2.147881 3.376332 1.085488 21 H 8.158631 9.335280 3.409744 2.148474 3.850660 22 H 7.908112 7.802978 3.411073 3.854192 2.147723 23 H 8.844397 9.318558 3.897632 3.390002 3.387437 24 H 3.123731 1.093694 6.741323 7.897834 6.732097 25 H 3.644348 1.087400 6.857480 7.916343 6.663888 26 C 1.532649 2.438391 7.027755 7.850518 7.502647 27 C 2.482091 1.530250 7.428901 8.328298 7.643123 28 H 6.672587 6.449989 6.252036 6.368992 5.925434 29 H 3.944211 2.559748 6.673215 7.461737 6.502866 30 H 3.760963 4.637305 2.647880 3.213399 3.032794 31 H 2.172645 3.411955 7.739361 8.431485 8.320397 32 H 2.155725 2.755783 7.300223 8.219078 7.771943 33 H 2.817421 2.168429 7.588712 8.363865 7.798672 34 H 1.091746 3.348759 5.594676 6.145427 6.253375 35 H 1.084429 3.484237 5.243421 5.988876 5.992203 36 H 5.915050 4.973017 7.301213 7.785516 6.966894 37 H 5.829290 6.315666 3.973847 3.909550 3.912074 38 H 3.444747 2.182329 8.433336 9.376749 8.600103 39 O 4.887741 5.543632 2.841985 4.085734 3.212407 40 H 5.815699 6.473527 3.059266 4.191998 3.382293 41 O 5.070979 6.808864 2.779065 3.136686 4.038579 42 H 4.717009 6.723224 3.603174 3.901524 4.870470 16 17 18 19 20 16 C 0.000000 17 C 2.400862 0.000000 18 C 1.388857 1.388788 0.000000 19 H 2.142684 3.855132 3.385862 0.000000 20 H 3.852643 2.139911 3.383032 4.276509 0.000000 21 H 1.083475 3.383437 2.145492 2.466395 4.936101 22 H 3.384229 1.083438 2.146681 4.938553 2.462050 23 H 2.148530 2.148015 1.083169 4.280747 4.277502 24 H 8.867302 7.841369 8.842786 8.191685 6.044419 25 H 8.676622 7.545313 8.509249 8.324544 6.045860 26 C 8.948703 8.643240 9.307811 7.804039 7.161512 27 C 9.281009 8.668039 9.435477 8.456176 7.200832 28 H 6.187306 5.728147 5.862303 6.920354 6.168629 29 H 8.019779 7.131746 7.866878 7.869912 6.155626 30 H 3.969610 3.824729 4.232588 3.592783 3.295171 31 H 9.531068 9.432023 9.989878 8.276393 8.068606 32 H 9.388853 8.997642 9.740633 8.166943 7.338619 33 H 9.218721 8.706350 9.375671 8.489720 7.459534 34 H 7.179690 7.272535 7.689259 6.015989 6.207572 35 H 7.217225 7.219708 7.761956 5.816792 5.820226 36 H 7.946142 7.142149 7.635238 8.290288 6.857101 37 H 3.805209 3.808947 3.751742 4.453832 4.452508 38 H 10.336402 9.633482 10.453930 9.510346 8.085992 39 O 5.227637 4.574459 5.429805 4.390412 2.808332 40 H 5.261805 4.639705 5.450494 4.499098 3.049143 41 O 4.505566 5.177347 5.369497 2.722922 4.360580 42 H 5.277222 6.032421 6.203691 3.341973 5.137587 21 22 23 24 25 21 H 0.000000 22 H 4.280318 0.000000 23 H 2.474032 2.475222 0.000000 24 H 9.790794 8.077876 9.747821 0.000000 25 H 9.570097 7.669428 9.294974 1.751469 0.000000 26 C 9.673607 9.162030 10.256172 2.745397 3.431697 27 C 10.059530 9.028907 10.308788 2.154863 2.223129 28 H 6.616463 5.830195 6.063669 7.389090 6.059703 29 H 8.784923 7.289578 8.531514 3.583116 2.042414 30 H 4.745196 4.525424 5.131401 5.225432 4.927501 31 H 10.172993 10.003986 10.925746 3.780468 4.316398 32 H 10.158118 9.503108 10.728693 2.612961 3.798325 33 H 9.932930 9.068003 10.187674 3.060800 2.524099 34 H 7.785115 7.934296 8.605338 4.008322 4.147903 35 H 7.911302 7.912723 8.779161 3.666049 4.486433 36 H 8.550950 7.172533 8.027174 5.968664 4.364312 37 H 4.286584 4.290017 4.199351 7.092756 6.265521 38 H 11.131977 9.941390 11.322174 2.458576 2.650581 39 O 6.174842 5.167500 6.476421 5.313273 6.090762 40 H 6.178866 5.214616 6.462423 6.194057 6.993102 41 O 5.098409 6.130190 6.416906 6.841732 7.526800 42 H 5.796001 6.985978 7.247192 6.750668 7.539659 26 27 28 29 30 26 C 0.000000 27 C 1.531086 0.000000 28 H 7.542533 6.956918 0.000000 29 H 4.103946 3.007644 4.262075 0.000000 30 H 5.165022 5.342595 4.286232 4.286296 0.000000 31 H 1.089543 2.186561 7.976455 4.708983 5.798490 32 H 1.092297 2.151797 8.432600 4.886570 5.750454 33 H 2.162089 1.093817 6.288686 2.492589 5.252345 34 H 2.196609 2.969650 6.113887 3.895147 3.512662 35 H 2.227040 3.420145 7.346739 4.927089 3.897375 36 H 6.314022 5.337396 2.475762 2.434449 4.937831 37 H 7.083479 6.952479 2.481784 4.935642 2.467836 38 H 2.185559 1.089923 7.826263 3.698631 6.408119 39 O 6.025172 6.559238 7.960925 6.761626 3.968837 40 H 6.947549 7.506204 8.642289 7.671717 4.702575 41 O 6.449534 7.375123 8.229775 7.708430 4.024348 42 H 6.029015 7.107606 8.562013 7.759861 4.353580 31 32 33 34 35 31 H 0.000000 32 H 1.759211 0.000000 33 H 2.465334 3.051226 0.000000 34 H 2.426683 3.052722 2.899111 0.000000 35 H 2.750357 2.425435 3.874824 1.752425 0.000000 36 H 6.747798 7.201768 4.587924 5.529907 6.834022 37 H 7.586745 7.845989 6.539048 5.306839 6.169843 38 H 2.612069 2.449017 1.761535 3.977348 4.282005 39 O 6.890365 5.873381 7.116471 5.440383 4.318389 40 H 7.796582 6.747063 8.075777 6.349438 5.187998 41 O 6.983715 6.484671 7.729237 5.219428 4.261426 42 H 6.457036 6.034080 7.478874 4.858725 3.804149 36 37 38 39 40 36 H 0.000000 37 H 4.284500 0.000000 38 H 5.995675 7.982285 0.000000 39 O 8.201503 6.116412 7.365135 0.000000 40 H 9.024883 6.692649 8.291771 0.959984 0.000000 41 O 8.890071 6.008818 8.306866 2.690602 2.839537 42 H 9.071415 6.436735 8.008951 3.229491 3.490825 41 42 41 O 0.000000 42 H 0.959494 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3670879 0.1950497 0.1429284 Leave Link 202 at Thu Mar 1 09:53:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1998.8416252672 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030753054 Hartrees. Nuclear repulsion after empirical dispersion term = 1998.8385499618 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3584 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20703 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 397.813 Ang**2 GePol: Cavity volume = 501.572 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153203341 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1998.8232296277 Hartrees. Leave Link 301 at Thu Mar 1 09:53:40 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44044 LenP2D= 94915. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 09:53:43 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 09:53:43 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000021 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46283796417 Leave Link 401 at Thu Mar 1 09:53:51 2018, MaxMem= 3087007744 cpu: 96.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38535168. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3427. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2371 765. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-14 for 2941 845. E= -1478.98743341096 DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98743341096 IErMin= 1 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.40D-04 OVMax= 1.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98745956584 Delta-E= -0.000026154883 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98745956584 IErMin= 2 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.105D+01 Coeff: -0.467D-01 0.105D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=2.77D-04 DE=-2.62D-05 OVMax= 6.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.14D-06 CP: 1.00D+00 1.12D+00 E= -1478.98746088427 Delta-E= -0.000001318431 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98746088427 IErMin= 3 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 9.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.530D+00 0.528D+00 Coeff: -0.577D-01 0.530D+00 0.528D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.26D-04 DE=-1.32D-06 OVMax= 2.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.17D+00 9.31D-01 E= -1478.98746163457 Delta-E= -0.000000750296 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98746163457 IErMin= 4 ErrMin= 8.49D-06 ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-02-0.373D-01 0.162D+00 0.884D+00 Coeff: -0.819D-02-0.373D-01 0.162D+00 0.884D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=5.89D-05 DE=-7.50D-07 OVMax= 1.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.79D-07 CP: 1.00D+00 1.17D+00 1.07D+00 1.08D+00 E= -1478.98746172345 Delta-E= -0.000000088882 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98746172345 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-02-0.840D-01-0.111D-01 0.366D+00 0.726D+00 Coeff: 0.395D-02-0.840D-01-0.111D-01 0.366D+00 0.726D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=4.17D-05 DE=-8.89D-08 OVMax= 5.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.18D+00 1.13D+00 1.25D+00 9.38D-01 E= -1478.98746173897 Delta-E= -0.000000015516 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98746173897 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.262D-01-0.296D-01 0.124D-01 0.278D+00 0.763D+00 Coeff: 0.266D-02-0.262D-01-0.296D-01 0.124D-01 0.278D+00 0.763D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=7.75D-06 DE=-1.55D-08 OVMax= 2.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.45D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.29D+00 1.05D+00 CP: 9.75D-01 E= -1478.98746174088 Delta-E= -0.000000001915 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98746174088 IErMin= 7 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-03 0.112D-02-0.120D-01-0.485D-01 0.196D-01 0.334D+00 Coeff-Com: 0.705D+00 Coeff: 0.610D-03 0.112D-02-0.120D-01-0.485D-01 0.196D-01 0.334D+00 Coeff: 0.705D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=5.16D-06 DE=-1.92D-09 OVMax= 7.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.31D+00 1.08D+00 CP: 1.11D+00 9.70D-01 E= -1478.98746174119 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98746174119 IErMin= 8 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-04 0.413D-02-0.149D-02-0.239D-01-0.273D-01 0.536D-01 Coeff-Com: 0.321D+00 0.674D+00 Coeff: -0.562D-04 0.413D-02-0.149D-02-0.239D-01-0.273D-01 0.536D-01 Coeff: 0.321D+00 0.674D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=7.05D-07 DE=-3.08D-10 OVMax= 2.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 1.18D+00 1.14D+00 1.31D+00 1.09D+00 CP: 1.12D+00 1.03D+00 9.26D-01 E= -1478.98746174121 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98746174121 IErMin= 9 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 3.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.180D-02 0.425D-03-0.648D-02-0.147D-01-0.874D-02 Coeff-Com: 0.704D-01 0.297D+00 0.660D+00 Coeff: -0.855D-04 0.180D-02 0.425D-03-0.648D-02-0.147D-01-0.874D-02 Coeff: 0.704D-01 0.297D+00 0.660D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=5.29D-07 DE=-1.73D-11 OVMax= 5.44D-07 Error on total polarization charges = 0.00884 SCF Done: E(RM062X) = -1478.98746174 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 KE= 1.473655010827D+03 PE=-7.477781954360D+03 EE= 2.526316252164D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.61 (included in total energy above) Leave Link 502 at Thu Mar 1 10:11:07 2018, MaxMem= 3087007744 cpu: 12364.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 10:11:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59221051D+02 Leave Link 801 at Thu Mar 1 10:11:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 10:11:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 10:11:08 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 10:11:08 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 10:11:09 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44044 LenP2D= 94915. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 10:11:31 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 10:11:31 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 10:15:59 2018, MaxMem= 3087007744 cpu: 3219.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.36088388D+00-8.50237030D-01 1.71686101D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003877067 0.000907214 -0.001121763 2 6 -0.000771984 0.000055735 -0.000259514 3 6 -0.000520142 0.000060171 -0.000630214 4 6 -0.000430474 -0.000061376 0.000329671 5 6 0.000023754 -0.000007584 -0.000611583 6 6 0.000059472 -0.000109463 0.000333100 7 6 0.000311752 -0.000078498 -0.000099267 8 8 0.001853999 0.000371250 0.000864868 9 14 0.002221301 -0.000309288 0.000737187 10 1 0.000048631 0.000106636 -0.000025044 11 6 -0.000674313 0.000385388 -0.000860101 12 6 -0.001036552 0.000078859 0.000131702 13 6 0.000441013 -0.000129614 0.000066483 14 6 0.000271691 -0.000077287 -0.000102015 15 6 0.000269429 -0.000049590 0.000067577 16 6 0.000008931 0.000020886 -0.000211958 17 6 -0.000003816 0.000040817 -0.000050916 18 6 -0.000114119 0.000061184 -0.000181015 19 1 0.000032535 -0.000010539 -0.000009244 20 1 0.000033009 -0.000007801 0.000016890 21 1 -0.000006898 0.000003984 -0.000026738 22 1 -0.000008748 0.000006348 -0.000002969 23 1 -0.000024588 0.000009249 -0.000021643 24 1 -0.000067278 -0.000034467 -0.000015978 25 1 -0.000108734 0.000048548 -0.000005240 26 6 -0.000172840 -0.000076072 0.000291544 27 6 -0.000689482 0.000073093 0.000876132 28 1 0.000061389 -0.000009527 -0.000008942 29 1 -0.000057524 0.000009052 -0.000075435 30 1 -0.000058627 -0.000005763 0.000074116 31 1 -0.000020065 -0.000011698 0.000066486 32 1 0.000056729 -0.000037494 0.000013132 33 1 -0.000108696 0.000021741 0.000091165 34 1 -0.000137414 0.000040886 -0.000091063 35 1 0.000004881 0.000039642 -0.000142908 36 1 0.000020447 -0.000000016 -0.000084290 37 1 0.000020265 -0.000014038 0.000054692 38 1 -0.000030761 -0.000010291 0.000122524 39 8 0.001197323 -0.000413810 0.000163278 40 1 0.000077443 -0.000022216 0.000009296 41 8 0.001791093 -0.000856740 0.000351032 42 1 0.000115032 -0.000007511 -0.000023032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877067 RMS 0.000559484 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 10:16:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 300 Point Number: 64 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.853100 -0.310406 -1.109377 2 6 1.783817 -0.441387 0.697705 3 6 2.971902 -0.532559 1.429840 4 6 0.564846 -0.471897 1.373734 5 6 2.935451 -0.633090 2.812765 6 6 0.537939 -0.559259 2.757492 7 6 1.718511 -0.636225 3.480102 8 8 -0.542043 -0.487928 -1.280398 9 14 -1.856409 0.377888 -1.397191 10 1 1.256197 0.833849 -1.611044 11 6 1.690704 -1.890314 -2.005725 12 6 3.626620 -0.083919 -1.561836 13 6 -2.535193 0.955414 0.264370 14 6 -3.488617 0.220066 0.974586 15 6 -2.012645 2.096611 0.881107 16 6 -3.895885 0.599502 2.248397 17 6 -2.412249 2.484700 2.153581 18 6 -3.354695 1.732302 2.842367 19 1 -3.922410 -0.662036 0.516660 20 1 -1.275412 2.692815 0.352607 21 1 -4.637948 0.014088 2.778068 22 1 -1.990025 3.372784 2.608413 23 1 -3.670006 2.030894 3.834675 24 1 3.612743 0.528312 -2.468008 25 1 4.216714 0.456534 -0.825536 26 6 3.021395 -2.140404 -2.723869 27 6 4.137404 -1.484735 -1.906039 28 1 1.693442 -0.703120 4.560399 29 1 3.935057 -0.531828 0.939474 30 1 -0.347953 -0.437202 0.800907 31 1 3.190612 -3.207673 -2.863181 32 1 2.988179 -1.681570 -3.714565 33 1 4.314236 -2.060131 -0.992756 34 1 1.483384 -2.636283 -1.236011 35 1 0.816646 -1.836073 -2.645308 36 1 3.862453 -0.703814 3.366755 37 1 -0.418568 -0.564780 3.264432 38 1 5.076781 -1.446803 -2.457461 39 8 -1.553514 1.755212 -2.279938 40 1 -2.325914 2.288571 -2.481172 41 8 -3.155048 -0.397796 -2.082501 42 1 -2.924573 -1.147060 -2.635776 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.12834 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. Point Number 65 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 10:16:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.848017 -0.309246 -1.110836 2 6 0 1.781195 -0.441200 0.696826 3 6 0 2.970145 -0.532356 1.427712 4 6 0 0.563389 -0.472105 1.374863 5 6 0 2.935529 -0.633116 2.810704 6 6 0 0.538141 -0.559626 2.758626 7 6 0 1.719560 -0.636490 3.479773 8 8 0 -0.537324 -0.486950 -1.278219 9 14 0 -1.853172 0.377444 -1.396124 10 1 0 1.257835 0.838649 -1.612307 11 6 0 1.688442 -1.889034 -2.008609 12 6 0 3.623085 -0.083654 -1.561390 13 6 0 -2.533696 0.954974 0.264595 14 6 0 -3.487692 0.219801 0.974237 15 6 0 -2.011731 2.096440 0.881335 16 6 0 -3.895852 0.599569 2.247677 17 6 0 -2.412260 2.484836 2.153409 18 6 0 -3.355079 1.732504 2.841752 19 1 0 -3.921090 -0.662468 0.516273 20 1 0 -1.274069 2.692504 0.353278 21 1 0 -4.638230 0.014241 2.776990 22 1 0 -1.990377 3.373044 2.608297 23 1 0 -3.671003 2.031266 3.833811 24 1 0 3.609992 0.526961 -2.468716 25 1 0 4.212341 0.458524 -0.825669 26 6 0 3.020819 -2.140661 -2.722881 27 6 0 4.135070 -1.484476 -1.903095 28 1 0 1.695919 -0.703507 4.560094 29 1 0 3.932766 -0.531470 0.936401 30 1 0 -0.350357 -0.437429 0.803833 31 1 0 3.189833 -3.208193 -2.860514 32 1 0 2.990424 -1.683003 -3.714218 33 1 0 4.309900 -2.059264 -0.989029 34 1 0 1.477851 -2.634730 -1.239514 35 1 0 0.816642 -1.834558 -2.651182 36 1 0 3.863323 -0.703817 3.363380 37 1 0 -0.417786 -0.565340 3.266659 38 1 0 5.075618 -1.447188 -2.452595 39 8 0 -1.550495 1.754178 -2.279532 40 1 0 -2.322798 2.287670 -2.480798 41 8 0 -3.150500 -0.399959 -2.081590 42 1 0 -2.919827 -1.147627 -2.636934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.813704 0.000000 3 C 2.784453 1.398609 0.000000 4 C 2.802765 1.394180 2.408090 0.000000 5 C 4.082408 2.416153 1.387090 2.777519 0.000000 6 C 4.092823 2.410441 2.772493 1.386758 2.399080 7 C 4.604051 2.790471 2.405361 2.407156 1.387893 8 O 2.397801 3.046051 4.430177 2.872392 5.366690 9 Si 3.775146 4.273083 5.662700 3.773575 6.453703 10 H 1.384721 2.691471 3.748784 3.335194 4.954168 11 C 1.824058 3.069887 3.910452 3.836836 5.134036 12 C 1.845199 2.935974 3.092312 4.258429 4.459804 13 C 4.763347 4.555701 5.818699 3.586250 6.238359 14 C 5.753018 5.317429 6.517288 4.129225 6.734824 15 C 4.965252 4.567269 5.659345 3.670455 5.970622 16 C 6.715474 5.976387 7.006819 4.668525 6.964501 17 C 6.050798 5.316802 6.212920 4.266629 6.225152 18 C 6.845721 5.975534 6.865680 4.729319 6.720779 19 H 6.004569 5.709432 6.952466 4.569899 7.230388 20 H 4.571822 4.390076 5.437599 3.799294 5.900797 21 H 7.569098 6.763396 7.746399 5.409190 7.601449 22 H 6.490338 5.694465 6.422827 4.777892 6.352546 23 H 7.770915 6.758714 7.514407 5.499397 7.196662 24 H 2.376476 3.781864 4.088240 5.005299 5.447289 25 H 2.502163 3.006321 2.757285 4.361566 4.005638 26 C 2.707071 4.014877 4.451588 5.061082 5.735898 27 C 2.690623 3.659063 3.654840 4.952455 4.937977 28 H 5.686654 3.873101 3.385966 3.388490 2.145217 29 H 2.930315 2.166750 1.080753 3.398304 2.125518 30 H 2.918088 2.134239 3.379936 1.078059 3.855240 31 H 3.642215 4.721777 5.059372 5.685314 6.233650 32 H 3.157514 4.739370 5.269141 5.766760 6.609076 33 H 3.022957 3.443049 3.157060 4.705677 4.284946 34 H 2.358274 2.941599 3.709584 3.513994 4.747162 35 H 2.400619 3.752461 4.792774 4.257869 5.980413 36 H 4.922983 3.393337 2.138686 3.859722 1.082243 37 H 4.935779 3.384519 3.854983 2.133141 3.384850 38 H 3.675954 4.667343 4.508516 5.996702 5.739775 39 O 4.144087 4.977806 6.277586 4.772782 7.192641 40 H 5.100634 5.864025 7.158509 5.550906 8.011304 41 O 5.092716 5.660646 7.056559 5.073977 7.812084 42 H 5.075843 5.806255 7.182734 5.355711 8.014154 6 7 8 9 10 6 C 0.000000 7 C 1.386259 0.000000 8 O 4.178280 5.268243 0.000000 9 Si 4.884508 6.129180 1.578775 0.000000 10 H 4.645233 5.321514 2.256419 3.152429 0.000000 11 C 5.081047 5.629580 2.730081 4.249127 2.789755 12 C 5.329725 5.416859 4.189492 5.498119 2.539221 13 C 4.236790 5.564200 2.906014 1.885376 4.232258 14 C 4.472011 5.841782 3.778588 2.883595 5.439965 15 C 4.132888 5.305028 3.675793 2.857780 4.300041 16 C 4.611409 5.880370 4.989206 4.183201 6.443379 17 C 4.282512 5.345452 4.911513 4.165677 5.510005 18 C 4.518621 5.636592 5.462589 4.695903 6.474303 19 H 4.992341 6.371809 3.834173 3.002493 5.797023 20 H 4.432398 5.460677 3.648767 2.958931 3.702816 21 H 5.208116 6.429529 5.789071 5.030243 7.396565 22 H 4.677809 5.531678 5.667091 5.002782 5.898096 23 H 5.058225 6.024984 6.503399 5.778569 7.441504 24 H 6.159711 6.349164 4.432328 5.569467 2.522543 25 H 5.232929 5.094099 4.863953 6.092818 3.080973 26 C 6.221759 6.513734 4.181172 5.644194 3.635626 27 C 5.960276 5.960624 4.818381 6.291486 3.709440 28 H 2.146262 1.082656 6.254612 7.017195 6.377202 29 H 3.852892 3.373137 4.988811 6.304274 3.940608 30 H 2.150715 3.388929 2.091016 2.786086 3.170551 31 H 6.754339 6.998185 4.878578 6.358704 4.654843 32 H 7.012373 7.379959 4.450803 5.751471 3.711956 33 H 5.524490 5.357643 5.104056 6.639783 4.254583 34 H 4.601546 5.130600 2.945402 4.493710 3.500249 35 H 5.564982 6.311833 2.352509 3.687279 2.901714 36 H 3.382803 2.147976 6.399779 7.516669 5.824537 37 H 1.082556 2.149123 4.547125 4.968975 5.346326 38 H 6.966584 6.863917 5.814322 7.242481 4.528421 39 O 5.924451 7.041175 2.655522 1.663556 3.028218 40 H 6.613897 7.773017 3.511784 2.246338 3.959151 41 O 6.087631 7.396093 2.735262 1.660506 4.603020 42 H 6.435476 7.694107 2.821155 2.236784 4.737933 11 12 13 14 15 11 C 0.000000 12 C 2.683700 0.000000 13 C 5.575149 6.505300 0.000000 14 C 6.335370 7.555438 1.397920 0.000000 15 C 6.158495 6.516968 1.398485 2.389324 0.000000 16 C 7.449393 8.456371 2.431954 1.390132 2.767206 17 C 7.298553 7.538055 2.433689 2.770809 1.389045 18 C 7.878999 8.448720 2.814420 2.406962 2.404219 19 H 6.272666 7.846419 2.145769 1.084419 3.374982 20 H 5.945206 5.946018 2.147915 3.376386 1.085487 21 H 8.157891 9.331691 3.409718 2.148467 3.850657 22 H 7.908159 7.800385 3.411040 3.854224 2.147690 23 H 8.844561 9.315836 3.897586 3.390010 3.387410 24 H 3.121071 1.093738 6.737884 7.894644 6.729775 25 H 3.644234 1.087412 6.851580 7.911205 6.658506 26 C 1.532557 2.437840 7.025711 7.848642 7.501331 27 C 2.482094 1.530095 7.424435 8.324068 7.639317 28 H 6.674832 6.447539 6.252321 6.370297 5.926183 29 H 3.943736 2.556443 6.669031 7.458488 6.499692 30 H 3.764795 4.637637 2.645096 3.209963 3.030951 31 H 2.172579 3.411476 7.736734 8.428867 8.318463 32 H 2.155623 2.755512 7.301081 8.219992 7.773342 33 H 2.817901 2.168489 7.582349 8.357691 7.793020 34 H 1.091750 3.348675 5.589350 6.140494 6.249732 35 H 1.084390 3.482734 5.244808 5.990939 5.994257 36 H 5.915497 4.969475 7.299035 7.784504 6.965504 37 H 5.832393 6.314327 3.975024 3.911006 3.913503 38 H 3.444607 2.182503 8.429423 9.372957 8.596680 39 O 4.882326 5.537083 2.842180 4.085836 3.212625 40 H 5.810152 6.466995 3.059042 4.191698 3.381903 41 O 5.063401 6.800891 2.778646 3.136221 4.038283 42 H 4.709630 6.715544 3.604011 3.902933 4.871019 16 17 18 19 20 16 C 0.000000 17 C 2.400867 0.000000 18 C 1.388849 1.388785 0.000000 19 H 2.142694 3.855166 3.385870 0.000000 20 H 3.852645 2.139878 3.383002 4.276580 0.000000 21 H 1.083470 3.383435 2.145484 2.466388 4.936097 22 H 3.384234 1.083431 2.146691 4.938581 2.461979 23 H 2.148519 2.148001 1.083166 4.280749 4.277457 24 H 8.864950 7.839951 8.841188 8.187924 6.042125 25 H 8.672263 7.540967 8.505224 8.319263 6.039973 26 C 8.947383 8.642440 9.306913 7.801748 7.160189 27 C 9.277277 8.664767 9.432119 8.451672 7.197025 28 H 6.189764 5.730166 5.865102 6.921341 6.168551 29 H 8.017853 7.130117 7.865661 7.866176 6.151843 30 H 3.966180 3.822621 4.229666 3.589355 3.294347 31 H 9.528882 9.430453 9.988102 8.273369 8.066790 32 H 9.390162 8.999385 9.742271 8.167471 7.339992 33 H 9.213035 8.701218 9.370394 8.483288 7.453979 34 H 7.176202 7.270134 7.686786 6.010089 6.203989 35 H 7.220207 7.222677 7.765275 5.818305 5.821696 36 H 7.946597 7.142442 7.636300 8.288837 6.854816 37 H 3.806873 3.810620 3.753442 4.455019 4.453601 38 H 10.332911 9.630390 10.450703 9.506352 8.082605 39 O 5.227757 4.574654 5.429966 4.390492 2.808657 40 H 5.261432 4.639262 5.450078 4.498921 3.048887 41 O 4.505237 5.177089 5.369222 2.722427 4.360379 42 H 5.278707 6.033224 6.204885 3.343743 5.137752 21 22 23 24 25 21 H 0.000000 22 H 4.280320 0.000000 23 H 2.474023 2.475228 0.000000 24 H 9.788436 8.077152 9.746675 0.000000 25 H 9.566041 7.665524 9.291468 1.751317 0.000000 26 C 9.672291 9.161577 10.255519 2.743708 3.431457 27 C 10.055851 9.026032 10.305693 2.154417 2.223076 28 H 6.619370 5.832371 6.067150 7.387957 6.057156 29 H 8.783368 7.288628 8.531114 3.580402 2.040378 30 H 4.741646 4.523876 5.128539 5.227235 4.927090 31 H 10.170747 10.002756 10.924147 3.779075 4.316355 32 H 10.159369 9.505061 10.730478 2.611337 3.797753 33 H 9.927303 9.063344 10.182683 3.060704 2.524967 34 H 7.781761 7.932692 8.603536 4.006651 4.149328 35 H 7.914464 7.915844 8.782863 3.662358 4.485698 36 H 8.551951 7.173336 8.029200 5.965932 4.361305 37 H 4.288104 4.291544 4.200886 7.093000 6.263667 38 H 11.128485 9.938589 11.319095 2.458777 2.650259 39 O 6.174941 5.167697 6.476595 5.307776 6.082986 40 H 6.178515 5.214156 6.462019 6.188558 6.985218 41 O 5.098108 6.129965 6.416677 6.834713 7.518361 42 H 5.797708 6.986615 7.248460 6.743224 7.531813 26 27 28 29 30 26 C 0.000000 27 C 1.531072 0.000000 28 H 7.540723 6.952136 0.000000 29 H 4.100181 3.001980 4.261952 0.000000 30 H 5.167547 5.342548 4.285737 4.286206 0.000000 31 H 1.089556 2.186623 7.973121 4.704609 5.799786 32 H 1.092302 2.151695 8.432046 4.882857 5.755437 33 H 2.162082 1.093830 6.282017 2.486697 5.250019 34 H 2.196642 2.970562 6.116586 3.896782 3.513651 35 H 2.226485 3.419672 7.352204 4.927374 3.905251 36 H 6.310064 5.330951 2.475836 2.434082 4.937342 37 H 7.083801 6.949796 2.481897 4.935439 2.467067 38 H 2.185442 1.089941 7.820054 3.691875 6.408209 39 O 6.021897 6.554101 7.959893 6.755188 3.968704 40 H 6.944276 7.501126 8.641261 7.665304 4.701648 41 O 6.444104 7.368010 8.227508 7.700534 4.020929 42 H 6.023685 7.100954 8.561516 7.752832 4.352635 31 32 33 34 35 31 H 0.000000 32 H 1.759199 0.000000 33 H 2.465166 3.051106 0.000000 34 H 2.426393 3.052511 2.900759 0.000000 35 H 2.750041 2.424530 3.875061 1.752221 0.000000 36 H 6.742577 7.198136 4.580407 5.532227 6.836358 37 H 7.585633 7.848421 6.534041 5.308616 6.177019 38 H 2.612225 2.448537 1.761531 3.978159 4.281164 39 O 6.887189 5.873031 7.109991 5.432774 4.315147 40 H 7.793446 6.746696 8.069319 6.341589 5.184388 41 O 6.978017 6.482486 7.720398 5.208160 4.256844 42 H 6.451656 6.031437 7.470985 4.848075 3.799115 36 37 38 39 40 36 H 0.000000 37 H 4.284440 0.000000 38 H 5.987306 7.979036 0.000000 39 O 8.197172 6.117469 7.360983 0.000000 40 H 9.020616 6.693430 8.287733 0.959986 0.000000 41 O 8.884466 6.008231 8.300804 2.690632 2.840389 42 H 9.067075 6.438297 8.003178 3.228510 3.490285 41 42 41 O 0.000000 42 H 0.959492 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3673225 0.1952462 0.1430665 Leave Link 202 at Thu Mar 1 10:16:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1999.4498290398 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030756339 Hartrees. Nuclear repulsion after empirical dispersion term = 1999.4467534060 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3578 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-10 GePol: Maximum weight of points = 0.20681 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 397.624 Ang**2 GePol: Cavity volume = 501.389 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153173801 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1999.4314360258 Hartrees. Leave Link 301 at Thu Mar 1 10:16:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44047 LenP2D= 94925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 10:16:04 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 10:16:04 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000020 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46268126333 Leave Link 401 at Thu Mar 1 10:16:12 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38406252. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 7.15D-15 for 1562 956. Iteration 1 A^-1*A deviation from unit magnitude is 1.90D-14 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-14 for 1296 1269. E= -1478.98759812543 DIIS: error= 2.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98759812543 IErMin= 1 ErrMin= 2.05D-04 ErrMax= 2.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.691 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=8.54D-04 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98762451647 Delta-E= -0.000026391041 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98762451647 IErMin= 2 ErrMin= 3.71D-05 ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-07 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.105D+01 Coeff: -0.455D-01 0.105D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=2.79D-04 DE=-2.64D-05 OVMax= 6.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.17D-06 CP: 1.00D+00 1.12D+00 E= -1478.98762584372 Delta-E= -0.000001327246 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98762584372 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 9.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-01 0.530D+00 0.527D+00 Coeff: -0.576D-01 0.530D+00 0.527D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=2.28D-04 DE=-1.33D-06 OVMax= 2.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.17D+00 9.32D-01 E= -1478.98762660838 Delta-E= -0.000000764660 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98762660838 IErMin= 4 ErrMin= 8.65D-06 ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 8.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-02-0.353D-01 0.162D+00 0.882D+00 Coeff: -0.841D-02-0.353D-01 0.162D+00 0.882D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.35D-07 MaxDP=6.12D-05 DE=-7.65D-07 OVMax= 1.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.80D-07 CP: 1.00D+00 1.17D+00 1.07D+00 1.08D+00 E= -1478.98762669721 Delta-E= -0.000000088834 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98762669721 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.827D-01-0.100D-01 0.365D+00 0.724D+00 Coeff: 0.376D-02-0.827D-01-0.100D-01 0.365D+00 0.724D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=4.13D-05 DE=-8.88D-08 OVMax= 5.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.18D+00 1.13D+00 1.24D+00 9.35D-01 E= -1478.98762671293 Delta-E= -0.000000015716 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98762671293 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.263D-01-0.289D-01 0.155D-01 0.279D+00 0.758D+00 Coeff: 0.261D-02-0.263D-01-0.289D-01 0.155D-01 0.279D+00 0.758D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=7.52D-06 DE=-1.57D-08 OVMax= 2.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.28D+00 1.05D+00 CP: 9.74D-01 E= -1478.98762671464 Delta-E= -0.000000001714 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98762671464 IErMin= 7 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03 0.821D-03-0.117D-01-0.467D-01 0.204D-01 0.332D+00 Coeff-Com: 0.705D+00 Coeff: 0.612D-03 0.821D-03-0.117D-01-0.467D-01 0.204D-01 0.332D+00 Coeff: 0.705D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=4.96D-06 DE=-1.71D-09 OVMax= 7.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.30D+00 1.07D+00 CP: 1.11D+00 9.71D-01 E= -1478.98762671510 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98762671510 IErMin= 8 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.399D-02-0.145D-02-0.234D-01-0.270D-01 0.525D-01 Coeff-Com: 0.320D+00 0.675D+00 Coeff: -0.490D-04 0.399D-02-0.145D-02-0.234D-01-0.270D-01 0.525D-01 Coeff: 0.320D+00 0.675D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=7.23D-07 DE=-4.54D-10 OVMax= 2.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.13D-09 CP: 1.00D+00 1.18D+00 1.14D+00 1.30D+00 1.09D+00 CP: 1.12D+00 1.03D+00 9.30D-01 E= -1478.98762671515 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98762671515 IErMin= 9 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-04 0.178D-02 0.434D-03-0.643D-02-0.147D-01-0.928D-02 Coeff-Com: 0.697D-01 0.298D+00 0.660D+00 Coeff: -0.833D-04 0.178D-02 0.434D-03-0.643D-02-0.147D-01-0.928D-02 Coeff: 0.697D-01 0.298D+00 0.660D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=5.26D-07 DE=-4.91D-11 OVMax= 5.43D-07 Error on total polarization charges = 0.00884 SCF Done: E(RM062X) = -1478.98762672 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 KE= 1.473652025060D+03 PE=-7.478988094740D+03 EE= 2.526917006939D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.61 (included in total energy above) Leave Link 502 at Thu Mar 1 10:33:21 2018, MaxMem= 3087007744 cpu: 12286.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 10:33:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59800067D+02 Leave Link 801 at Thu Mar 1 10:33:22 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 10:33:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 10:33:22 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 10:33:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 10:33:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44047 LenP2D= 94925. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 10:33:45 2018, MaxMem= 3087007744 cpu: 262.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 10:33:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 10:38:14 2018, MaxMem= 3087007744 cpu: 3226.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.32248930D+00-8.43547534D-01 1.68197357D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004052092 0.000916957 -0.001157142 2 6 -0.000799302 0.000056241 -0.000264831 3 6 -0.000539545 0.000061739 -0.000647478 4 6 -0.000444461 -0.000063065 0.000345370 5 6 0.000022659 -0.000007552 -0.000628699 6 6 0.000061337 -0.000111511 0.000348323 7 6 0.000321315 -0.000080214 -0.000098901 8 8 0.001941733 0.000410394 0.000880977 9 14 0.002308428 -0.000304679 0.000757364 10 1 0.000050227 0.000109845 -0.000026128 11 6 -0.000687488 0.000380395 -0.000876770 12 6 -0.001083422 0.000081808 0.000134852 13 6 0.000460779 -0.000136483 0.000068461 14 6 0.000284475 -0.000082499 -0.000107693 15 6 0.000280821 -0.000052558 0.000069388 16 6 0.000011133 0.000019118 -0.000222050 17 6 -0.000003397 0.000040690 -0.000053890 18 6 -0.000117071 0.000060736 -0.000189236 19 1 0.000034031 -0.000011161 -0.000009723 20 1 0.000034314 -0.000008091 0.000017512 21 1 -0.000007001 0.000003874 -0.000027971 22 1 -0.000009093 0.000006470 -0.000003168 23 1 -0.000025409 0.000009305 -0.000022552 24 1 -0.000070994 -0.000035103 -0.000016387 25 1 -0.000113387 0.000050294 -0.000005560 26 6 -0.000178120 -0.000078908 0.000299810 27 6 -0.000713342 0.000084347 0.000895246 28 1 0.000063395 -0.000009738 -0.000008909 29 1 -0.000059590 0.000009395 -0.000077775 30 1 -0.000060805 -0.000005798 0.000077342 31 1 -0.000019937 -0.000012025 0.000067988 32 1 0.000057395 -0.000038280 0.000013467 33 1 -0.000111291 0.000023013 0.000093134 34 1 -0.000139008 0.000040322 -0.000092257 35 1 0.000004660 0.000037492 -0.000146005 36 1 0.000020986 0.000000058 -0.000086844 37 1 0.000020926 -0.000014305 0.000056869 38 1 -0.000032247 -0.000008971 0.000125023 39 8 0.001224650 -0.000419351 0.000163662 40 1 0.000078813 -0.000022992 0.000009486 41 8 0.001865526 -0.000893177 0.000370910 42 1 0.000119401 -0.000006032 -0.000025215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052092 RMS 0.000581367 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 10:38:14 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 300 Point Number: 65 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.848017 -0.309246 -1.110836 2 6 1.781195 -0.441200 0.696826 3 6 2.970145 -0.532356 1.427712 4 6 0.563389 -0.472105 1.374863 5 6 2.935529 -0.633116 2.810704 6 6 0.538141 -0.559626 2.758626 7 6 1.719560 -0.636490 3.479773 8 8 -0.537324 -0.486950 -1.278219 9 14 -1.853172 0.377444 -1.396124 10 1 1.257835 0.838649 -1.612307 11 6 1.688442 -1.889034 -2.008609 12 6 3.623085 -0.083654 -1.561390 13 6 -2.533696 0.954974 0.264595 14 6 -3.487692 0.219801 0.974237 15 6 -2.011731 2.096440 0.881335 16 6 -3.895852 0.599569 2.247677 17 6 -2.412260 2.484836 2.153409 18 6 -3.355079 1.732504 2.841752 19 1 -3.921090 -0.662468 0.516273 20 1 -1.274069 2.692504 0.353278 21 1 -4.638230 0.014241 2.776990 22 1 -1.990377 3.373044 2.608297 23 1 -3.671003 2.031266 3.833811 24 1 3.609992 0.526961 -2.468716 25 1 4.212341 0.458524 -0.825669 26 6 3.020819 -2.140661 -2.722881 27 6 4.135070 -1.484476 -1.903095 28 1 1.695919 -0.703507 4.560094 29 1 3.932766 -0.531470 0.936401 30 1 -0.350357 -0.437429 0.803833 31 1 3.189833 -3.208193 -2.860514 32 1 2.990424 -1.683003 -3.714218 33 1 4.309900 -2.059264 -0.989029 34 1 1.477851 -2.634730 -1.239514 35 1 0.816642 -1.834558 -2.651182 36 1 3.863323 -0.703817 3.363380 37 1 -0.417786 -0.565340 3.266659 38 1 5.075618 -1.447188 -2.452595 39 8 -1.550495 1.754178 -2.279532 40 1 -2.322798 2.287670 -2.480798 41 8 -3.150500 -0.399959 -2.081590 42 1 -2.919827 -1.147627 -2.636934 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.23986 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. Point Number 66 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 10:38:14 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.842894 -0.308116 -1.112288 2 6 0 1.778577 -0.441019 0.695962 3 6 0 2.968387 -0.532156 1.425604 4 6 0 0.561940 -0.472310 1.376003 5 6 0 2.935601 -0.633141 2.808660 6 6 0 0.538342 -0.559988 2.759768 7 6 0 1.720603 -0.636751 3.479457 8 8 0 -0.532558 -0.485911 -1.276078 9 14 0 -1.849928 0.377023 -1.395066 10 1 0 1.259479 0.843402 -1.613567 11 6 0 1.686215 -1.887816 -2.011444 12 6 0 3.619524 -0.083390 -1.560950 13 6 0 -2.532187 0.954528 0.264817 14 6 0 -3.486759 0.219528 0.973883 15 6 0 -2.010812 2.096266 0.881561 16 6 0 -3.895812 0.599628 2.246950 17 6 0 -2.412270 2.484966 2.153233 18 6 0 -3.355459 1.732698 2.841132 19 1 0 -3.919759 -0.662910 0.515880 20 1 0 -1.272722 2.692194 0.353950 21 1 0 -4.638506 0.014384 2.775903 22 1 0 -1.990730 3.373299 2.608177 23 1 0 -3.671996 2.031628 3.832942 24 1 0 3.607194 0.525631 -2.469413 25 1 0 4.207942 0.460510 -0.825811 26 6 0 3.020245 -2.140918 -2.721902 27 6 0 4.132740 -1.484190 -1.900193 28 1 0 1.698385 -0.703888 4.559800 29 1 0 3.930475 -0.531110 0.933351 30 1 0 -0.352759 -0.437649 0.806781 31 1 0 3.189084 -3.208702 -2.857884 32 1 0 2.992616 -1.684419 -3.713861 33 1 0 4.305614 -2.058379 -0.985362 34 1 0 1.472457 -2.633240 -1.242952 35 1 0 0.816646 -1.833177 -2.656958 36 1 0 3.864182 -0.703817 3.360026 37 1 0 -0.417006 -0.565892 3.268891 38 1 0 5.074435 -1.447509 -2.447803 39 8 0 -1.547517 1.753167 -2.279139 40 1 0 -2.319739 2.286772 -2.480430 41 8 0 -3.145932 -0.402133 -2.080662 42 1 0 -2.915073 -1.148141 -2.638152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.814268 0.000000 3 C 2.785287 1.398689 0.000000 4 C 2.803461 1.394146 2.407703 0.000000 5 C 4.083318 2.416425 1.387126 2.777164 0.000000 6 C 4.093668 2.410733 2.772344 1.386741 2.398873 7 C 4.605115 2.790971 2.405457 2.407086 1.387877 8 O 2.387721 3.038471 4.422425 2.869084 5.360494 9 Si 3.766472 4.267041 5.656761 3.770583 6.449266 10 H 1.384791 2.693162 3.748211 3.339938 4.954357 11 C 1.824413 3.071123 3.910892 3.839589 5.135034 12 C 1.846135 2.934389 3.089478 4.257438 4.456846 13 C 4.757313 4.551497 5.814979 3.583884 6.236067 14 C 5.747670 5.313880 6.514445 4.127020 6.733509 15 C 4.960598 4.564179 5.656590 3.668938 5.969118 16 C 6.711276 5.973877 7.005197 4.666814 6.964441 17 C 6.047425 5.314906 6.211598 4.265618 6.225102 18 C 6.842318 5.973703 6.864715 4.728073 6.721286 19 H 5.998748 5.705498 6.949191 4.567468 7.228671 20 H 4.567141 4.386846 5.434324 3.797981 5.898596 21 H 7.565089 6.761102 7.745117 5.407516 7.601806 22 H 6.487785 5.693265 6.422142 4.777352 6.352991 23 H 7.768121 6.757468 7.514183 5.498406 7.197949 24 H 2.376905 3.781250 4.086336 5.005665 5.445351 25 H 2.503260 3.005056 2.755132 4.360215 4.003037 26 C 2.708538 4.014124 4.448889 5.061654 5.733034 27 C 2.692088 3.656543 3.650070 4.950553 4.932618 28 H 5.687715 3.873600 3.386087 3.388466 2.145274 29 H 2.931273 2.166826 1.080707 3.398004 2.125317 30 H 2.918989 2.134218 3.379628 1.077909 3.854743 31 H 3.643176 4.720108 5.055776 5.684674 6.229566 32 H 3.159787 4.739881 5.267105 5.769238 6.606944 33 H 3.023992 3.439276 3.151236 4.701782 4.278182 34 H 2.358071 2.942606 3.711274 3.515336 4.749395 35 H 2.401041 3.755727 4.794784 4.263989 5.983564 36 H 4.923797 3.393530 2.138669 3.859371 1.082249 37 H 4.936428 3.384692 3.854833 2.133100 3.384717 38 H 3.677591 4.664650 4.502953 5.994591 5.733080 39 O 4.135857 4.972784 6.272257 4.771018 7.188776 40 H 5.092422 5.858882 7.153162 5.548755 8.007431 41 O 5.082811 5.653489 7.049518 5.069691 7.806655 42 H 5.066769 5.800577 7.176953 5.353485 8.010204 6 7 8 9 10 6 C 0.000000 7 C 1.386213 0.000000 8 O 4.176167 5.264467 0.000000 9 Si 4.883080 6.126778 1.579328 0.000000 10 H 4.649258 5.323757 2.256629 3.151772 0.000000 11 C 5.083817 5.631726 2.725630 4.244258 2.792842 12 C 5.328174 5.414593 4.181264 5.491303 2.536045 13 C 4.236353 5.563480 2.906500 1.885260 4.232897 14 C 4.471964 5.841894 3.779851 2.883737 5.441589 15 C 4.132981 5.304894 3.675361 2.857396 4.300015 16 C 4.611878 5.881482 4.990151 4.183238 6.445157 17 C 4.283193 5.346460 4.911171 4.165343 5.510468 18 C 4.519371 5.638098 5.462821 4.695727 6.475557 19 H 4.992023 6.371590 3.836088 3.002895 5.798968 20 H 4.432223 5.459914 3.647628 2.958419 3.701513 21 H 5.208639 6.430959 5.790307 5.030373 7.398712 22 H 4.678668 5.532958 5.666323 5.002345 5.898081 23 H 5.059162 6.027049 6.503550 5.778384 7.442835 24 H 6.159607 6.348182 4.425474 5.563856 2.518971 25 H 5.231038 5.091775 4.854977 6.085130 3.075808 26 C 6.221567 6.512177 4.177543 5.640843 3.637976 27 C 5.957271 5.956274 4.811558 6.285824 3.708836 28 H 2.146281 1.082655 6.251568 7.015649 6.379436 29 H 3.852687 3.373033 4.980189 6.297562 3.938310 30 H 2.150159 3.388461 2.091163 2.784482 3.177813 31 H 6.752787 6.995231 4.875071 6.355226 4.657386 32 H 7.013963 7.379665 4.450400 5.751225 3.715492 33 H 5.519376 5.351441 5.095595 6.632477 4.253695 34 H 4.603554 5.133098 2.938062 4.485874 3.502822 35 H 5.571300 6.316974 2.354210 3.686186 2.906690 36 H 3.382633 2.147951 6.393143 7.512002 5.823658 37 H 1.082558 2.149124 4.547141 4.969391 5.351178 38 H 6.962947 6.858421 5.808269 7.237677 4.527484 39 O 5.923857 7.039442 2.655135 1.663373 3.024878 40 H 6.613043 7.771203 3.511730 2.246304 3.955448 41 O 6.085109 7.392776 2.735707 1.660346 4.601867 42 H 6.435025 7.692604 2.823149 2.237391 4.737395 11 12 13 14 15 11 C 0.000000 12 C 2.682645 0.000000 13 C 5.572720 6.500328 0.000000 14 C 6.333461 7.550920 1.397929 0.000000 15 C 6.157142 6.512867 1.398489 2.389370 0.000000 16 C 7.448512 8.452627 2.431929 1.390144 2.767208 17 C 7.298174 7.534862 2.433667 2.770848 1.389031 18 C 7.878711 8.445525 2.814377 2.406977 2.404200 19 H 6.270144 7.841547 2.145808 1.084414 3.375034 20 H 5.943643 5.941783 2.147948 3.376441 1.085486 21 H 8.157153 9.328071 3.409691 2.148460 3.850655 22 H 7.908234 7.797774 3.411007 3.854256 2.147655 23 H 8.844734 9.313090 3.897540 3.390020 3.387383 24 H 3.118433 1.093784 6.734388 7.891398 6.727400 25 H 3.644101 1.087425 6.845646 7.906035 6.653098 26 C 1.532465 2.437287 7.023659 7.846759 7.500014 27 C 2.482091 1.529940 7.419964 8.319839 7.635512 28 H 6.677056 6.445105 6.252597 6.371594 5.926926 29 H 3.943243 2.553171 6.664838 7.455230 6.496512 30 H 3.768659 4.637962 2.642308 3.206518 3.029102 31 H 2.172513 3.410996 7.734125 8.426272 8.316552 32 H 2.155523 2.755237 7.301875 8.220843 7.774688 33 H 2.818366 2.168549 7.576021 8.351561 7.787407 34 H 1.091755 3.348546 5.584140 6.135671 6.246194 35 H 1.084355 3.481252 5.246213 5.992987 5.996344 36 H 5.915917 4.965963 7.296846 7.783481 6.964109 37 H 5.835491 6.312983 3.976195 3.912457 3.914926 38 H 3.444461 2.182681 8.425485 9.369151 8.593237 39 O 4.877032 5.530556 2.842378 4.085934 3.212846 40 H 5.804723 6.460492 3.058822 4.191386 3.381524 41 O 5.055857 6.792871 2.778216 3.135741 4.037977 42 H 4.702312 6.707833 3.604865 3.904375 4.871575 16 17 18 19 20 16 C 0.000000 17 C 2.400871 0.000000 18 C 1.388842 1.388783 0.000000 19 H 2.142704 3.855201 3.385878 0.000000 20 H 3.852647 2.139844 3.382972 4.276652 0.000000 21 H 1.083464 3.383433 2.145476 2.466379 4.936094 22 H 3.384239 1.083424 2.146701 4.938608 2.461906 23 H 2.148508 2.147987 1.083163 4.280751 4.277411 24 H 8.862543 7.838482 8.839538 8.184108 6.039781 25 H 8.667875 7.536600 8.501174 8.313948 6.034064 26 C 8.946057 8.641641 9.306011 7.799449 7.158869 27 C 9.273551 8.661502 9.428767 8.447168 7.193216 28 H 6.192211 5.732176 5.867888 6.922320 6.168470 29 H 8.015915 7.128481 7.864432 7.862431 6.148061 30 H 3.962734 3.820497 4.226724 3.585925 3.293525 31 H 9.526724 9.428908 9.986353 8.270368 8.064996 32 H 9.391410 9.001075 9.743853 8.167932 7.341317 33 H 9.207402 8.696133 9.365168 8.476900 7.448459 34 H 7.172808 7.267820 7.684395 6.004305 6.200512 35 H 7.223165 7.225662 7.768584 5.819790 5.823230 36 H 7.947038 7.142727 7.637347 8.287375 6.852530 37 H 3.808529 3.812284 3.755130 4.456205 4.454689 38 H 10.329415 9.627286 10.447471 9.502344 8.079193 39 O 5.227870 4.574849 5.430124 4.390568 2.808993 40 H 5.261044 4.638822 5.449654 4.498729 3.048659 41 O 4.504894 5.176820 5.368934 2.721919 4.360173 42 H 5.280225 6.034040 6.206104 3.345559 5.137914 21 22 23 24 25 21 H 0.000000 22 H 4.280322 0.000000 23 H 2.474014 2.475234 0.000000 24 H 9.786025 8.076379 9.745477 0.000000 25 H 9.561956 7.661603 9.287939 1.751161 0.000000 26 C 9.670970 9.161125 10.254863 2.742033 3.431212 27 C 10.052181 9.023164 10.302607 2.153970 2.223018 28 H 6.622265 5.834540 6.070614 7.386820 6.054627 29 H 8.781799 7.287670 8.530699 3.577711 2.038369 30 H 4.738079 4.522312 5.125652 5.229014 4.926667 31 H 10.168529 10.001552 10.922574 3.777693 4.316308 32 H 10.160560 9.506967 10.732208 2.609727 3.797179 33 H 9.921731 9.058731 10.177744 3.060606 2.525827 34 H 7.778494 7.931165 8.601807 4.004969 4.150685 35 H 7.917583 7.918990 8.786547 3.658731 4.484974 36 H 8.552936 7.174131 8.031207 5.963216 4.358332 37 H 4.289617 4.293062 4.202407 7.093218 6.261808 38 H 11.124992 9.935778 11.316015 2.458972 2.649944 39 O 6.175032 5.167894 6.476765 5.302273 6.075231 40 H 6.178143 5.213704 6.461607 6.183064 6.977364 41 O 5.097792 6.129730 6.416436 6.827634 7.509878 42 H 5.799455 6.987260 7.249753 6.735722 7.523941 26 27 28 29 30 26 C 0.000000 27 C 1.531060 0.000000 28 H 7.538936 6.947407 0.000000 29 H 4.096446 2.996371 4.261832 0.000000 30 H 5.170096 5.342533 4.285233 4.286123 0.000000 31 H 1.089569 2.186687 7.969838 4.700278 5.801134 32 H 1.092308 2.151596 8.431485 4.879167 5.760397 33 H 2.162073 1.093845 6.275437 2.480874 5.247760 34 H 2.196662 2.971429 6.119263 3.898346 3.514746 35 H 2.225932 3.419206 7.357605 4.927639 3.913118 36 H 6.306135 5.324566 2.475911 2.433716 4.936851 37 H 7.084137 6.947150 2.482010 4.935236 2.466284 38 H 2.185324 1.089959 7.813910 3.685191 6.408321 39 O 6.018670 6.549000 7.958900 6.748808 3.968630 40 H 6.941050 7.496086 8.640266 7.658951 4.700770 41 O 6.438657 7.360875 8.225217 7.692622 4.017512 42 H 6.018357 7.094306 8.561068 7.745830 4.351760 31 32 33 34 35 31 H 0.000000 32 H 1.759186 0.000000 33 H 2.465000 3.050986 0.000000 34 H 2.426102 3.052300 2.902344 0.000000 35 H 2.749710 2.423638 3.875287 1.752028 0.000000 36 H 6.737403 7.194517 4.572974 5.534476 6.838642 37 H 7.584570 7.850825 6.529114 5.310435 6.184140 38 H 2.612377 2.448060 1.761528 3.978929 4.280334 39 O 6.884074 5.872668 7.103583 5.425356 4.312062 40 H 7.790368 6.746320 8.062932 6.333926 5.180932 41 O 6.972325 6.480229 7.711574 5.197029 4.252296 42 H 6.446311 6.028726 7.463148 4.837615 3.794121 36 37 38 39 40 36 H 0.000000 37 H 4.284379 0.000000 38 H 5.979019 7.975824 0.000000 39 O 8.192889 6.118555 7.356835 0.000000 40 H 9.016397 6.694234 8.283703 0.959989 0.000000 41 O 8.878839 6.007625 8.294699 2.690658 2.841236 42 H 9.062774 6.439915 7.997380 3.227489 3.489689 41 42 41 O 0.000000 42 H 0.959489 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3675557 0.1954432 0.1432048 Leave Link 202 at Thu Mar 1 10:38:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2000.0590893531 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030758846 Hartrees. Nuclear repulsion after empirical dispersion term = 2000.0560134685 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3575 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20647 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 397.434 Ang**2 GePol: Cavity volume = 501.204 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153144405 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2000.0406990280 Hartrees. Leave Link 301 at Thu Mar 1 10:38:15 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44053 LenP2D= 94944. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 10:38:18 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 10:38:19 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000020 -0.000014 Rot= 1.000000 0.000002 0.000000 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46252176061 Leave Link 401 at Thu Mar 1 10:38:27 2018, MaxMem= 3087007744 cpu: 95.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38341875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2675 649. Iteration 1 A^-1*A deviation from unit magnitude is 1.31D-14 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-14 for 1296 1269. E= -1478.98776887568 DIIS: error= 2.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98776887568 IErMin= 1 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.692 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.67D-04 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98779550368 Delta-E= -0.000026628001 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98779550368 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-07 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.104D+01 Coeff: -0.444D-01 0.104D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=2.80D-04 DE=-2.66D-05 OVMax= 6.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 1.12D+00 E= -1478.98779683393 Delta-E= -0.000001330253 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98779683393 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-07 BMatP= 9.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.531D+00 0.526D+00 Coeff: -0.575D-01 0.531D+00 0.526D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=2.29D-04 DE=-1.33D-06 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98779761233 Delta-E= -0.000000778398 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98779761233 IErMin= 4 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 8.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-02-0.325D-01 0.163D+00 0.879D+00 Coeff: -0.867D-02-0.325D-01 0.163D+00 0.879D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=6.34D-05 DE=-7.78D-07 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.80D-07 CP: 1.00D+00 1.17D+00 1.07D+00 1.07D+00 E= -1478.98779770081 Delta-E= -0.000000088477 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98779770081 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-02-0.809D-01-0.854D-02 0.365D+00 0.721D+00 Coeff: 0.353D-02-0.809D-01-0.854D-02 0.365D+00 0.721D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=4.06D-05 DE=-8.85D-08 OVMax= 5.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.17D+00 1.12D+00 1.24D+00 9.32D-01 E= -1478.98779771594 Delta-E= -0.000000015129 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98779771594 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.264D-01-0.279D-01 0.187D-01 0.279D+00 0.754D+00 Coeff: 0.254D-02-0.264D-01-0.279D-01 0.187D-01 0.279D+00 0.754D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=7.68D-06 DE=-1.51D-08 OVMax= 1.99D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.35D-08 CP: 1.00D+00 1.18D+00 1.13D+00 1.27D+00 1.04D+00 CP: 9.73D-01 E= -1478.98779771790 Delta-E= -0.000000001964 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98779771790 IErMin= 7 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-03 0.502D-03-0.114D-01-0.448D-01 0.211D-01 0.329D+00 Coeff-Com: 0.705D+00 Coeff: 0.612D-03 0.502D-03-0.114D-01-0.448D-01 0.211D-01 0.329D+00 Coeff: 0.705D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=4.75D-06 DE=-1.96D-09 OVMax= 7.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.18D+00 1.14D+00 1.29D+00 1.07D+00 CP: 1.10D+00 9.72D-01 E= -1478.98779771810 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98779771810 IErMin= 8 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.385D-02-0.141D-02-0.229D-01-0.268D-01 0.513D-01 Coeff-Com: 0.319D+00 0.677D+00 Coeff: -0.414D-04 0.385D-02-0.141D-02-0.229D-01-0.268D-01 0.513D-01 Coeff: 0.319D+00 0.677D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=7.40D-07 DE=-2.01D-10 OVMax= 2.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 1.00D+00 1.18D+00 1.14D+00 1.29D+00 1.08D+00 CP: 1.12D+00 1.03D+00 9.35D-01 E= -1478.98779771815 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98779771815 IErMin= 9 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.175D-02 0.438D-03-0.637D-02-0.148D-01-0.990D-02 Coeff-Com: 0.690D-01 0.299D+00 0.661D+00 Coeff: -0.807D-04 0.175D-02 0.438D-03-0.637D-02-0.148D-01-0.990D-02 Coeff: 0.690D-01 0.299D+00 0.661D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=5.19D-07 DE=-4.77D-11 OVMax= 5.39D-07 Error on total polarization charges = 0.00885 SCF Done: E(RM062X) = -1478.98779772 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473648990348D+03 PE=-7.480196013042D+03 EE= 2.527518525948D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.61 (included in total energy above) Leave Link 502 at Thu Mar 1 10:55:34 2018, MaxMem= 3087007744 cpu: 12270.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 10:55:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60436542D+02 Leave Link 801 at Thu Mar 1 10:55:35 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 10:55:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 10:55:35 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 10:55:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 10:55:36 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44053 LenP2D= 94944. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 10:55:58 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 10:55:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 11:00:27 2018, MaxMem= 3087007744 cpu: 3225.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.28347384D+00-8.36806313D-01 1.64778866D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004229553 0.000926808 -0.001192427 2 6 -0.000827020 0.000056754 -0.000270174 3 6 -0.000559203 0.000063485 -0.000664915 4 6 -0.000458665 -0.000064922 0.000361159 5 6 0.000021461 -0.000007300 -0.000645986 6 6 0.000063208 -0.000113767 0.000363692 7 6 0.000330948 -0.000081903 -0.000098618 8 8 0.002030675 0.000450435 0.000897003 9 14 0.002396782 -0.000299660 0.000777849 10 1 0.000051754 0.000112937 -0.000027174 11 6 -0.000701154 0.000375245 -0.000893116 12 6 -0.001130883 0.000084880 0.000137787 13 6 0.000481155 -0.000143510 0.000070415 14 6 0.000297749 -0.000087926 -0.000113533 15 6 0.000292527 -0.000055562 0.000071259 16 6 0.000013440 0.000017261 -0.000232389 17 6 -0.000002919 0.000040543 -0.000057031 18 6 -0.000120134 0.000060294 -0.000197743 19 1 0.000035573 -0.000011801 -0.000010228 20 1 0.000035653 -0.000008396 0.000018146 21 1 -0.000007091 0.000003754 -0.000029243 22 1 -0.000009445 0.000006607 -0.000003369 23 1 -0.000026254 0.000009360 -0.000023510 24 1 -0.000074796 -0.000035774 -0.000016827 25 1 -0.000118111 0.000052095 -0.000005904 26 6 -0.000184032 -0.000081662 0.000308208 27 6 -0.000738098 0.000095700 0.000914875 28 1 0.000065423 -0.000009950 -0.000008897 29 1 -0.000061824 0.000009750 -0.000080114 30 1 -0.000062982 -0.000005863 0.000080589 31 1 -0.000019869 -0.000012321 0.000069483 32 1 0.000058029 -0.000039082 0.000013874 33 1 -0.000113927 0.000024270 0.000095006 34 1 -0.000140654 0.000039773 -0.000093500 35 1 0.000004485 0.000035385 -0.000149122 36 1 0.000021515 0.000000159 -0.000089429 37 1 0.000021577 -0.000014603 0.000059070 38 1 -0.000033793 -0.000007657 0.000127562 39 8 0.001252863 -0.000424989 0.000163919 40 1 0.000080272 -0.000023757 0.000009674 41 8 0.001941430 -0.000930585 0.000391128 42 1 0.000123888 -0.000004507 -0.000027452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229553 RMS 0.000603640 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 11:00:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 300 Point Number: 66 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.842894 -0.308116 -1.112288 2 6 1.778577 -0.441019 0.695962 3 6 2.968387 -0.532156 1.425604 4 6 0.561940 -0.472310 1.376003 5 6 2.935601 -0.633141 2.808660 6 6 0.538342 -0.559988 2.759768 7 6 1.720603 -0.636751 3.479457 8 8 -0.532558 -0.485911 -1.276078 9 14 -1.849928 0.377023 -1.395066 10 1 1.259479 0.843402 -1.613567 11 6 1.686215 -1.887816 -2.011444 12 6 3.619524 -0.083390 -1.560950 13 6 -2.532187 0.954528 0.264817 14 6 -3.486759 0.219528 0.973883 15 6 -2.010812 2.096266 0.881561 16 6 -3.895812 0.599628 2.246950 17 6 -2.412270 2.484966 2.153233 18 6 -3.355459 1.732698 2.841132 19 1 -3.919759 -0.662910 0.515880 20 1 -1.272722 2.692194 0.353950 21 1 -4.638506 0.014384 2.775903 22 1 -1.990730 3.373299 2.608177 23 1 -3.671996 2.031628 3.832942 24 1 3.607194 0.525631 -2.469413 25 1 4.207942 0.460510 -0.825811 26 6 3.020245 -2.140918 -2.721902 27 6 4.132740 -1.484190 -1.900193 28 1 1.698385 -0.703888 4.559800 29 1 3.930475 -0.531110 0.933351 30 1 -0.352759 -0.437649 0.806781 31 1 3.189084 -3.208702 -2.857884 32 1 2.992616 -1.684419 -3.713861 33 1 4.305614 -2.058379 -0.985362 34 1 1.472457 -2.633240 -1.242952 35 1 0.816646 -1.833177 -2.656958 36 1 3.864182 -0.703817 3.360026 37 1 -0.417006 -0.565892 3.268891 38 1 5.074435 -1.447509 -2.447803 39 8 -1.547517 1.753167 -2.279139 40 1 -2.319739 2.286772 -2.480430 41 8 -3.145932 -0.402133 -2.080662 42 1 -2.915073 -1.148141 -2.638152 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.35137 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. Point Number 67 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 11:00:27 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.837733 -0.307013 -1.113732 2 6 0 1.775965 -0.440842 0.695111 3 6 0 2.966629 -0.531957 1.423514 4 6 0 0.560496 -0.472515 1.377152 5 6 0 2.935666 -0.633164 2.806633 6 6 0 0.538542 -0.560345 2.760918 7 6 0 1.721640 -0.637008 3.479153 8 8 0 -0.527749 -0.484815 -1.273975 9 14 0 -1.846679 0.376623 -1.394018 10 1 0 1.261125 0.848106 -1.614821 11 6 0 1.684023 -1.886658 -2.014231 12 6 0 3.615939 -0.083124 -1.560517 13 6 0 -2.530667 0.954074 0.265039 14 6 0 -3.485815 0.219247 0.973523 15 6 0 -2.009887 2.096088 0.881784 16 6 0 -3.895767 0.599679 2.246216 17 6 0 -2.412278 2.485091 2.153053 18 6 0 -3.355835 1.732883 2.840507 19 1 0 -3.918416 -0.663361 0.515482 20 1 0 -1.271372 2.691883 0.354623 21 1 0 -4.638776 0.014518 2.774805 22 1 0 -1.991084 3.373551 2.608054 23 1 0 -3.672986 2.031979 3.832068 24 1 0 3.604353 0.524321 -2.470100 25 1 0 4.203521 0.462495 -0.825963 26 6 0 3.019671 -2.141175 -2.720931 27 6 0 4.130414 -1.483878 -1.897331 28 1 0 1.700841 -0.704264 4.559516 29 1 0 3.928183 -0.530748 0.930322 30 1 0 -0.355159 -0.437865 0.809751 31 1 0 3.188361 -3.209200 -2.855290 32 1 0 2.994756 -1.685818 -3.713493 33 1 0 4.301377 -2.057478 -0.981753 34 1 0 1.467192 -2.631813 -1.246330 35 1 0 0.816656 -1.831921 -2.662639 36 1 0 3.865031 -0.703813 3.356692 37 1 0 -0.416228 -0.566437 3.271127 38 1 0 5.073232 -1.447771 -2.443080 39 8 0 -1.544575 1.752178 -2.278759 40 1 0 -2.316730 2.285878 -2.480067 41 8 0 -3.141344 -0.404318 -2.079717 42 1 0 -2.910311 -1.148603 -2.639429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.814838 0.000000 3 C 2.786148 1.398769 0.000000 4 C 2.804145 1.394111 2.407313 0.000000 5 C 4.084250 2.416697 1.387163 2.776807 0.000000 6 C 4.094507 2.411028 2.772195 1.386725 2.398666 7 C 4.606188 2.791473 2.405553 2.407015 1.387861 8 O 2.377561 3.030896 4.414674 2.865816 5.354308 9 Si 3.757768 4.261016 5.650836 3.767614 6.444841 10 H 1.384871 2.694853 3.747639 3.344670 4.954544 11 C 1.824775 3.072356 3.911315 3.842341 5.136009 12 C 1.847095 2.932802 3.086664 4.256437 4.453910 13 C 4.751240 4.547289 5.811250 3.581514 6.233766 14 C 5.742278 5.310326 6.511593 4.124814 6.732186 15 C 4.955923 4.561090 5.653831 3.667422 5.967609 16 C 6.707038 5.971361 7.003564 4.665099 6.964370 17 C 6.044033 5.313008 6.210270 4.264604 6.225046 18 C 6.838884 5.971865 6.863740 4.726822 6.721779 19 H 5.992878 5.701557 6.945908 4.565036 7.226945 20 H 4.562453 4.383624 5.431052 3.796673 5.896394 21 H 7.561036 6.758800 7.743823 5.405836 7.602149 22 H 6.485221 5.692065 6.421452 4.776809 6.353429 23 H 7.765298 6.756212 7.513946 5.497406 7.199221 24 H 2.377350 3.780622 4.084439 5.006005 5.443420 25 H 2.504377 3.003783 2.752996 4.358852 4.000460 26 C 2.710021 4.013388 4.446214 5.062238 5.730194 27 C 2.693589 3.654053 3.645347 4.948677 4.927313 28 H 5.688786 3.874101 3.386210 3.388442 2.145331 29 H 2.932268 2.166899 1.080660 3.397700 2.125117 30 H 2.919878 2.134207 3.379325 1.077761 3.854246 31 H 3.644161 4.718476 5.052224 5.684073 6.225528 32 H 3.162050 4.740380 5.265076 5.771688 6.604817 33 H 3.025076 3.435563 3.145485 4.697950 4.271500 34 H 2.357875 2.943618 3.712919 3.516720 4.751581 35 H 2.401470 3.758971 4.796763 4.270072 5.986666 36 H 4.924639 3.393724 2.138653 3.859019 1.082254 37 H 4.937067 3.384869 3.854683 2.133062 3.384583 38 H 3.679258 4.661987 4.497448 5.992502 5.726453 39 O 4.127659 4.967819 6.266982 4.769304 7.184959 40 H 5.084243 5.853795 7.147869 5.546648 8.003604 41 O 5.072850 5.646320 7.042461 5.065394 7.801208 42 H 5.057663 5.794934 7.171205 5.351310 8.006292 6 7 8 9 10 6 C 0.000000 7 C 1.386167 0.000000 8 O 4.174092 5.260717 0.000000 9 Si 4.881669 6.124390 1.579894 0.000000 10 H 4.653273 5.325993 2.256751 3.151111 0.000000 11 C 5.086578 5.633854 2.721227 4.239453 2.795945 12 C 5.326623 5.412341 4.172962 5.484459 2.532842 13 C 4.235909 5.562751 2.907000 1.885142 4.233531 14 C 4.471912 5.841998 3.781152 2.883884 5.443200 15 C 4.133071 5.304756 3.674928 2.857004 4.300002 16 C 4.612339 5.882583 4.991134 4.183278 6.446926 17 C 4.283868 5.347460 4.910837 4.165003 5.510942 18 C 4.520111 5.639593 5.463078 4.695550 6.476812 19 H 4.991700 6.371364 3.838054 3.003307 5.800894 20 H 4.432046 5.459151 3.646467 2.957897 3.700238 21 H 5.209153 6.432377 5.791588 5.030508 7.400845 22 H 4.679520 5.534231 5.665553 5.001901 5.898085 23 H 5.060086 6.029098 6.503725 5.778198 7.444165 24 H 6.159484 6.347196 4.418522 5.558194 2.515364 25 H 5.229148 5.089466 4.845929 6.077416 3.070616 26 C 6.221390 6.510641 4.173895 5.637497 3.640298 27 C 5.954304 5.951971 4.804704 6.280162 3.708204 28 H 2.146300 1.082654 6.248551 7.014113 6.381664 29 H 3.852483 3.372931 4.971555 6.290860 3.936012 30 H 2.149595 3.387988 2.091388 2.782916 3.185066 31 H 6.751279 6.992326 4.871581 6.351778 4.659908 32 H 7.015531 7.379362 4.449910 5.750924 3.718962 33 H 5.514338 5.345322 5.087153 6.625211 4.252803 34 H 4.605584 5.135580 2.930896 4.478196 3.505437 35 H 5.577565 6.322059 2.355951 3.685163 2.911705 36 H 3.382463 2.147925 6.386513 7.507345 5.822776 37 H 1.082560 2.149124 4.547202 4.969822 5.356017 38 H 6.959349 6.852981 5.802161 7.232850 4.526502 39 O 5.923300 7.037750 2.654744 1.663184 3.021607 40 H 6.612223 7.769428 3.511674 2.246264 3.951821 41 O 6.082570 7.389438 2.736162 1.660184 4.600699 42 H 6.434624 7.691147 2.825187 2.238007 4.736829 11 12 13 14 15 11 C 0.000000 12 C 2.681584 0.000000 13 C 5.570318 6.495322 0.000000 14 C 6.331567 7.546370 1.397937 0.000000 15 C 6.155822 6.508742 1.398493 2.389417 0.000000 16 C 7.447639 8.448855 2.431904 1.390157 2.767211 17 C 7.297817 7.531649 2.433645 2.770889 1.389016 18 C 7.878434 8.442306 2.814335 2.406993 2.404181 19 H 6.267633 7.836642 2.145849 1.084409 3.375088 20 H 5.942126 5.937527 2.147983 3.376497 1.085485 21 H 8.156415 9.324423 3.409665 2.148452 3.850651 22 H 7.908332 7.795146 3.410973 3.854289 2.147620 23 H 8.844912 9.310320 3.897495 3.390031 3.387356 24 H 3.115815 1.093830 6.730835 7.888098 6.724974 25 H 3.643950 1.087438 6.839680 7.900836 6.647666 26 C 1.532371 2.436733 7.021598 7.844867 7.498694 27 C 2.482081 1.529784 7.415487 8.315611 7.631706 28 H 6.679258 6.442687 6.252862 6.372882 5.927663 29 H 3.942732 2.549930 6.660634 7.451962 6.493328 30 H 3.772550 4.638279 2.639516 3.203065 3.027249 31 H 2.172449 3.410515 7.731533 8.423698 8.314662 32 H 2.155423 2.754959 7.302606 8.221630 7.775979 33 H 2.818818 2.168609 7.569728 8.345475 7.781835 34 H 1.091761 3.348379 5.579041 6.130952 6.242756 35 H 1.084322 3.479792 5.247632 5.995017 5.998462 36 H 5.916310 4.962484 7.294647 7.782446 6.962706 37 H 5.838582 6.311635 3.977357 3.913904 3.916343 38 H 3.444310 2.182860 8.421523 9.365330 8.589775 39 O 4.871852 5.524048 2.842578 4.086028 3.213071 40 H 5.799404 6.454015 3.058607 4.191063 3.381157 41 O 5.048345 6.784807 2.777775 3.135246 4.037663 42 H 4.695051 6.700092 3.605733 3.905847 4.872138 16 17 18 19 20 16 C 0.000000 17 C 2.400875 0.000000 18 C 1.388834 1.388780 0.000000 19 H 2.142714 3.855236 3.385886 0.000000 20 H 3.852648 2.139809 3.382941 4.276726 0.000000 21 H 1.083458 3.383430 2.145468 2.466369 4.936089 22 H 3.384244 1.083416 2.146711 4.938636 2.461831 23 H 2.148498 2.147973 1.083160 4.280752 4.277365 24 H 8.860085 7.836964 8.837838 8.180241 6.037390 25 H 8.663461 7.532213 8.497103 8.308603 6.028134 26 C 8.944725 8.640841 9.305106 7.797138 7.157550 27 C 9.269831 8.658241 9.425422 8.442664 7.189406 28 H 6.194646 5.734178 5.870661 6.923290 6.168386 29 H 8.013965 7.126837 7.863190 7.858677 6.144278 30 H 3.959272 3.818360 4.223763 3.582491 3.292706 31 H 9.524589 9.427387 9.984628 8.267387 8.063222 32 H 9.392600 9.002714 9.745380 8.168329 7.342593 33 H 9.201817 8.691094 9.359990 8.470554 7.442974 34 H 7.169500 7.265590 7.682083 5.998630 6.197138 35 H 7.226096 7.228658 7.771880 5.821245 5.824821 36 H 7.947467 7.143001 7.638380 8.285901 6.850241 37 H 3.810178 3.813939 3.756807 4.457386 4.455773 38 H 10.325913 9.624173 10.444234 9.498322 8.075758 39 O 5.227978 4.575044 5.430278 4.390641 2.809339 40 H 5.260644 4.638385 5.449225 4.498525 3.048456 41 O 4.504538 5.176540 5.368635 2.721397 4.359962 42 H 5.281774 6.034870 6.207346 3.347417 5.138074 21 22 23 24 25 21 H 0.000000 22 H 4.280324 0.000000 23 H 2.474006 2.475241 0.000000 24 H 9.783562 8.075560 9.744230 0.000000 25 H 9.557846 7.657666 9.284390 1.751002 0.000000 26 C 9.669640 9.160674 10.254202 2.740371 3.430962 27 C 10.048518 9.020301 10.299529 2.153524 2.222958 28 H 6.625148 5.836702 6.074062 7.385680 6.052117 29 H 8.780217 7.286704 8.530268 3.575039 2.036389 30 H 4.734497 4.520734 5.122744 5.230770 4.926233 31 H 10.166337 10.000370 10.921026 3.776321 4.316256 32 H 10.161691 9.508826 10.733885 2.608131 3.796602 33 H 9.916211 9.054163 10.172856 3.060507 2.526680 34 H 7.775309 7.929712 8.600145 4.003279 4.151981 35 H 7.920661 7.922156 8.790212 3.655161 4.484259 36 H 8.553906 7.174917 8.033196 5.960517 4.355394 37 H 4.291125 4.294571 4.203914 7.093412 6.259946 38 H 11.121497 9.932958 11.312933 2.459162 2.649638 39 O 6.175115 5.168091 6.476930 5.296763 6.067496 40 H 6.177755 5.213258 6.461187 6.177573 6.969538 41 O 5.097461 6.129485 6.416182 6.820498 7.501354 42 H 5.801239 6.987913 7.251072 6.728164 7.516043 26 27 28 29 30 26 C 0.000000 27 C 1.531047 0.000000 28 H 7.537170 6.942729 0.000000 29 H 4.092740 2.990815 4.261714 0.000000 30 H 5.172664 5.342546 4.284722 4.286045 0.000000 31 H 1.089582 2.186753 7.966603 4.695988 5.802530 32 H 1.092313 2.151498 8.430915 4.875499 5.765332 33 H 2.162063 1.093859 6.268942 2.475118 5.245566 34 H 2.196672 2.972256 6.121918 3.899841 3.515940 35 H 2.225379 3.418746 7.362942 4.927882 3.920974 36 H 6.302233 5.318240 2.475985 2.433354 4.936359 37 H 7.084487 6.944537 2.482121 4.935033 2.465488 38 H 2.185205 1.089978 7.807828 3.678575 6.408451 39 O 6.015484 6.543932 7.957941 6.742480 3.968613 40 H 6.937866 7.491082 8.639303 7.652652 4.699941 41 O 6.433190 7.353719 8.222904 7.684695 4.014097 42 H 6.013030 7.087660 8.560664 7.738854 4.350953 31 32 33 34 35 31 H 0.000000 32 H 1.759172 0.000000 33 H 2.464835 3.050867 0.000000 34 H 2.425810 3.052090 2.903871 0.000000 35 H 2.749363 2.422759 3.875505 1.751844 0.000000 36 H 6.732278 7.190912 4.565623 5.536662 6.840875 37 H 7.583551 7.853199 6.524262 5.312293 6.191206 38 H 2.612525 2.447585 1.761528 3.979660 4.279511 39 O 6.881013 5.872291 7.097243 5.418120 4.309123 40 H 7.787343 6.745932 8.056614 6.326441 5.177616 41 O 6.966638 6.477900 7.702764 5.186026 4.247777 42 H 6.440998 6.025947 7.455360 4.827335 3.789161 36 37 38 39 40 36 H 0.000000 37 H 4.284317 0.000000 38 H 5.970811 7.972646 0.000000 39 O 8.188653 6.119670 7.352689 0.000000 40 H 9.012224 6.695061 8.279676 0.959992 0.000000 41 O 8.873192 6.007002 8.288551 2.690681 2.842081 42 H 9.058507 6.441586 7.991558 3.226429 3.489039 41 42 41 O 0.000000 42 H 0.959486 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3677876 0.1956407 0.1433431 Leave Link 202 at Thu Mar 1 11:00:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2000.6695309044 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030760579 Hartrees. Nuclear repulsion after empirical dispersion term = 2000.6664548465 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3569 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-10 GePol: Maximum weight of points = 0.20601 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 397.244 Ang**2 GePol: Cavity volume = 501.017 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153115134 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2000.6511433331 Hartrees. Leave Link 301 at Thu Mar 1 11:00:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44059 LenP2D= 94967. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 11:00:31 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 11:00:31 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000020 -0.000014 Rot= 1.000000 0.000002 0.000001 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46235981805 Leave Link 401 at Thu Mar 1 11:00:40 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38213283. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2399 695. Iteration 1 A^-1*A deviation from unit magnitude is 1.69D-14 for 2720. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-14 for 1291 1264. E= -1478.98794576673 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98794576673 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.77D-04 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 E= -1478.98797263057 Delta-E= -0.000026863841 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98797263057 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.104D+01 Coeff: -0.433D-01 0.104D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=2.79D-04 DE=-2.69D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.12D+00 E= -1478.98797395896 Delta-E= -0.000001328386 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98797395896 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.532D+00 0.526D+00 Coeff: -0.573D-01 0.532D+00 0.526D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.29D-04 DE=-1.33D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98797474998 Delta-E= -0.000000791023 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98797474998 IErMin= 4 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 9.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-02-0.291D-01 0.163D+00 0.875D+00 Coeff: -0.895D-02-0.291D-01 0.163D+00 0.875D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.27D-07 MaxDP=6.55D-05 DE=-7.91D-07 OVMax= 1.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.16D+00 1.07D+00 1.07D+00 E= -1478.98797483743 Delta-E= -0.000000087450 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98797483743 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 6.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02-0.788D-01-0.680D-02 0.364D+00 0.719D+00 Coeff: 0.327D-02-0.788D-01-0.680D-02 0.364D+00 0.719D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=3.97D-05 DE=-8.75D-08 OVMax= 5.50D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.17D+00 1.12D+00 1.22D+00 9.29D-01 E= -1478.98797485219 Delta-E= -0.000000014756 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98797485219 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.263D-01-0.269D-01 0.219D-01 0.279D+00 0.750D+00 Coeff: 0.247D-02-0.263D-01-0.269D-01 0.219D-01 0.279D+00 0.750D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=7.89D-06 DE=-1.48D-08 OVMax= 1.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.26D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.26D+00 1.04D+00 CP: 9.71D-01 E= -1478.98797485403 Delta-E= -0.000000001839 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98797485403 IErMin= 7 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-03 0.172D-03-0.111D-01-0.428D-01 0.218D-01 0.326D+00 Coeff-Com: 0.705D+00 Coeff: 0.610D-03 0.172D-03-0.111D-01-0.428D-01 0.218D-01 0.326D+00 Coeff: 0.705D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=4.52D-06 DE=-1.84D-09 OVMax= 6.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.28D+00 1.06D+00 CP: 1.10D+00 9.73D-01 E= -1478.98797485423 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98797485423 IErMin= 8 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-04 0.369D-02-0.138D-02-0.223D-01-0.266D-01 0.500D-01 Coeff-Com: 0.319D+00 0.678D+00 Coeff: -0.337D-04 0.369D-02-0.138D-02-0.223D-01-0.266D-01 0.500D-01 Coeff: 0.319D+00 0.678D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=7.56D-07 DE=-2.03D-10 OVMax= 2.19D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.92D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.28D+00 1.07D+00 CP: 1.12D+00 1.03D+00 9.40D-01 E= -1478.98797485434 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98797485434 IErMin= 9 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-04 0.171D-02 0.439D-03-0.632D-02-0.148D-01-0.106D-01 Coeff-Com: 0.683D-01 0.300D+00 0.661D+00 Coeff: -0.779D-04 0.171D-02 0.439D-03-0.632D-02-0.148D-01-0.106D-01 Coeff: 0.683D-01 0.300D+00 0.661D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=5.10D-07 DE=-1.14D-10 OVMax= 5.34D-07 Error on total polarization charges = 0.00886 SCF Done: E(RM062X) = -1478.98797485 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473645922047D+03 PE=-7.481405976112D+03 EE= 2.528120935878D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.61 (included in total energy above) Leave Link 502 at Thu Mar 1 11:17:49 2018, MaxMem= 3087007744 cpu: 12284.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 11:17:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61141476D+02 Leave Link 801 at Thu Mar 1 11:17:49 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 11:17:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 11:17:50 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 11:17:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 11:17:50 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44059 LenP2D= 94967. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 11:18:12 2018, MaxMem= 3087007744 cpu: 262.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 11:18:12 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 11:22:41 2018, MaxMem= 3087007744 cpu: 3228.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.24387741D+00-8.30011899D-01 1.61433414D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004408879 0.000936715 -0.001227474 2 6 -0.000855032 0.000057245 -0.000275463 3 6 -0.000579145 0.000065323 -0.000682327 4 6 -0.000473038 -0.000066985 0.000376979 5 6 0.000020219 -0.000006833 -0.000663448 6 6 0.000065025 -0.000116213 0.000379076 7 6 0.000340590 -0.000083559 -0.000098358 8 8 0.002120699 0.000491265 0.000912938 9 14 0.002486013 -0.000294362 0.000798243 10 1 0.000053172 0.000115852 -0.000028138 11 6 -0.000715534 0.000369921 -0.000908999 12 6 -0.001179078 0.000088062 0.000140583 13 6 0.000502016 -0.000150628 0.000072461 14 6 0.000311408 -0.000093511 -0.000119501 15 6 0.000304605 -0.000058645 0.000073119 16 6 0.000015949 0.000015295 -0.000243087 17 6 -0.000002434 0.000040449 -0.000060158 18 6 -0.000123282 0.000059857 -0.000206523 19 1 0.000037192 -0.000012468 -0.000010746 20 1 0.000037030 -0.000008688 0.000018802 21 1 -0.000007185 0.000003624 -0.000030544 22 1 -0.000009809 0.000006738 -0.000003587 23 1 -0.000027129 0.000009429 -0.000024487 24 1 -0.000078625 -0.000036439 -0.000017237 25 1 -0.000122886 0.000053932 -0.000006243 26 6 -0.000190526 -0.000084378 0.000316897 27 6 -0.000763432 0.000107234 0.000934617 28 1 0.000067467 -0.000010161 -0.000008886 29 1 -0.000064025 0.000010122 -0.000082312 30 1 -0.000065185 -0.000005964 0.000083831 31 1 -0.000019826 -0.000012611 0.000070988 32 1 0.000058541 -0.000039901 0.000014279 33 1 -0.000116660 0.000025533 0.000096524 34 1 -0.000142343 0.000039330 -0.000094883 35 1 0.000004419 0.000033314 -0.000152162 36 1 0.000022023 0.000000291 -0.000092052 37 1 0.000022210 -0.000014918 0.000061284 38 1 -0.000035360 -0.000006343 0.000130100 39 8 0.001281800 -0.000430750 0.000164040 40 1 0.000081791 -0.000024492 0.000009853 41 8 0.002018743 -0.000968745 0.000411736 42 1 0.000128503 -0.000002939 -0.000029735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408879 RMS 0.000626227 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 11:22:42 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 300 Point Number: 67 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.837733 -0.307013 -1.113732 2 6 1.775965 -0.440842 0.695111 3 6 2.966629 -0.531957 1.423514 4 6 0.560496 -0.472515 1.377152 5 6 2.935666 -0.633164 2.806633 6 6 0.538542 -0.560345 2.760918 7 6 1.721640 -0.637008 3.479153 8 8 -0.527749 -0.484815 -1.273975 9 14 -1.846679 0.376623 -1.394018 10 1 1.261125 0.848106 -1.614821 11 6 1.684023 -1.886658 -2.014231 12 6 3.615939 -0.083124 -1.560517 13 6 -2.530667 0.954074 0.265039 14 6 -3.485815 0.219247 0.973523 15 6 -2.009887 2.096088 0.881784 16 6 -3.895767 0.599679 2.246216 17 6 -2.412278 2.485091 2.153053 18 6 -3.355835 1.732883 2.840507 19 1 -3.918416 -0.663361 0.515482 20 1 -1.271372 2.691883 0.354623 21 1 -4.638776 0.014518 2.774805 22 1 -1.991084 3.373551 2.608054 23 1 -3.672986 2.031979 3.832068 24 1 3.604353 0.524321 -2.470100 25 1 4.203521 0.462495 -0.825963 26 6 3.019671 -2.141175 -2.720931 27 6 4.130414 -1.483878 -1.897331 28 1 1.700841 -0.704264 4.559516 29 1 3.928183 -0.530748 0.930322 30 1 -0.355159 -0.437865 0.809751 31 1 3.188361 -3.209200 -2.855290 32 1 2.994756 -1.685818 -3.713493 33 1 4.301377 -2.057478 -0.981753 34 1 1.467192 -2.631813 -1.246330 35 1 0.816656 -1.831921 -2.662639 36 1 3.865031 -0.703813 3.356692 37 1 -0.416228 -0.566437 3.271127 38 1 5.073232 -1.447771 -2.443080 39 8 -1.544575 1.752178 -2.278759 40 1 -2.316730 2.285878 -2.480067 41 8 -3.141344 -0.404318 -2.079717 42 1 -2.910311 -1.148603 -2.639429 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.46288 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. Point Number 68 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 11:22:42 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.832539 -0.305936 -1.115167 2 6 0 1.773357 -0.440670 0.694273 3 6 0 2.964870 -0.531759 1.421443 4 6 0 0.559059 -0.472719 1.378309 5 6 0 2.935725 -0.633184 2.804623 6 6 0 0.538740 -0.560697 2.762075 7 6 0 1.722670 -0.637261 3.478860 8 8 0 -0.522899 -0.483664 -1.271907 9 14 0 -1.843426 0.376245 -1.392979 10 1 0 1.262766 0.852758 -1.616067 11 6 0 1.681861 -1.885555 -2.016971 12 6 0 3.612331 -0.082858 -1.560090 13 6 0 -2.529136 0.953615 0.265258 14 6 0 -3.484863 0.218959 0.973157 15 6 0 -2.008958 2.095907 0.882006 16 6 0 -3.895715 0.599722 2.245474 17 6 0 -2.412284 2.485212 2.152870 18 6 0 -3.356209 1.733061 2.839876 19 1 0 -3.917061 -0.663821 0.515079 20 1 0 -1.270018 2.691573 0.355296 21 1 0 -4.639039 0.014642 2.773698 22 1 0 -1.991439 3.373799 2.607928 23 1 0 -3.673974 2.032320 3.831188 24 1 0 3.601470 0.523030 -2.470776 25 1 0 4.199078 0.464478 -0.826125 26 6 0 3.019096 -2.141431 -2.719967 27 6 0 4.128090 -1.483541 -1.894508 28 1 0 1.703287 -0.704634 4.559241 29 1 0 3.925891 -0.530383 0.927317 30 1 0 -0.357556 -0.438078 0.812738 31 1 0 3.187662 -3.209689 -2.852730 32 1 0 2.996843 -1.687202 -3.713114 33 1 0 4.297186 -2.056563 -0.978205 34 1 0 1.462047 -2.630444 -1.249649 35 1 0 0.816671 -1.830781 -2.668230 36 1 0 3.865869 -0.703804 3.353378 37 1 0 -0.415452 -0.566974 3.273365 38 1 0 5.072007 -1.447975 -2.438427 39 8 0 -1.541668 1.751209 -2.278392 40 1 0 -2.313769 2.284988 -2.479711 41 8 0 -3.136738 -0.406514 -2.078757 42 1 0 -2.905539 -1.149016 -2.640760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.815415 0.000000 3 C 2.787034 1.398848 0.000000 4 C 2.804816 1.394078 2.406922 0.000000 5 C 4.085201 2.416969 1.387200 2.776448 0.000000 6 C 4.095342 2.411325 2.772046 1.386709 2.398458 7 C 4.607269 2.791977 2.405650 2.406944 1.387845 8 O 2.367328 3.023327 4.406925 2.862586 5.348134 9 Si 3.749037 4.255009 5.644924 3.764667 6.440428 10 H 1.384960 2.696540 3.747067 3.349385 4.954727 11 C 1.825144 3.073583 3.911722 3.845090 5.136962 12 C 1.848074 2.931213 3.083871 4.255426 4.450997 13 C 4.745130 4.543075 5.807513 3.579142 6.231454 14 C 5.736844 5.306766 6.508732 4.122604 6.730852 15 C 4.951228 4.558001 5.651070 3.665906 5.966095 16 C 6.702762 5.968837 7.001922 4.663380 6.964286 17 C 6.040621 5.311109 6.208936 4.263588 6.224981 18 C 6.835421 5.970022 6.862755 4.725565 6.722261 19 H 5.986960 5.697610 6.942616 4.562601 7.225208 20 H 4.557760 4.380408 5.427782 3.795368 5.894191 21 H 7.556942 6.756489 7.742518 5.404151 7.602479 22 H 6.482646 5.690864 6.420758 4.776264 6.353861 23 H 7.762446 6.754949 7.513696 5.496399 7.200478 24 H 2.377810 3.779981 4.082550 5.006320 5.441497 25 H 2.505512 3.002503 2.750876 4.357477 3.997906 26 C 2.711520 4.012666 4.443564 5.062830 5.727378 27 C 2.695121 3.651593 3.640673 4.946825 4.922060 28 H 5.689865 3.874604 3.386333 3.388417 2.145388 29 H 2.933298 2.166970 1.080613 3.397393 2.124918 30 H 2.920753 2.134205 3.379026 1.077615 3.853748 31 H 3.645170 4.716881 5.048713 5.683507 6.221535 32 H 3.164305 4.740868 5.263055 5.774110 6.602696 33 H 3.026209 3.431911 3.139810 4.694179 4.264900 34 H 2.357687 2.944633 3.714524 3.518143 4.753725 35 H 2.401904 3.762192 4.798713 4.276116 5.989720 36 H 4.925508 3.393919 2.138638 3.858665 1.082260 37 H 4.937694 3.385048 3.854534 2.133024 3.384448 38 H 3.680954 4.659353 4.492001 5.990434 5.719891 39 O 4.119492 4.962908 6.261757 4.767637 7.181185 40 H 5.076095 5.848760 7.142626 5.544584 7.999819 41 O 5.062839 5.639140 7.035390 5.061087 7.795742 42 H 5.048525 5.789324 7.165487 5.349180 8.002415 6 7 8 9 10 6 C 0.000000 7 C 1.386121 0.000000 8 O 4.172053 5.256992 0.000000 9 Si 4.880273 6.122014 1.580473 0.000000 10 H 4.657273 5.328221 2.256783 3.150439 0.000000 11 C 5.089328 5.635961 2.716870 4.234709 2.799057 12 C 5.325073 5.410101 4.164591 5.477590 2.529617 13 C 4.235458 5.562012 2.907514 1.885022 4.234156 14 C 4.471853 5.842094 3.782489 2.884034 5.444792 15 C 4.133155 5.304612 3.674494 2.856606 4.299997 16 C 4.612791 5.883674 4.992153 4.183321 6.448678 17 C 4.284535 5.348452 4.910510 4.164659 5.511423 18 C 4.520841 5.641076 5.463358 4.695373 6.478062 19 H 4.991371 6.371128 3.840067 3.003728 5.802793 20 H 4.431868 5.458385 3.645285 2.957365 3.698987 21 H 5.209659 6.433784 5.792913 5.030647 7.402957 22 H 4.680366 5.535498 5.664782 5.001449 5.898104 23 H 5.060999 6.031134 6.503925 5.778011 7.445492 24 H 6.159344 6.346206 4.411478 5.552485 2.511730 25 H 5.227259 5.087171 4.836813 6.069676 3.065403 26 C 6.221228 6.509124 4.170227 5.634156 3.642589 27 C 5.951373 5.947715 4.797821 6.274500 3.707546 28 H 2.146320 1.082653 6.245560 7.012588 6.383882 29 H 3.852278 3.372829 4.962913 6.284169 3.933715 30 H 2.149023 3.387510 2.091689 2.781389 3.192302 31 H 6.749814 6.989465 4.868108 6.348358 4.662406 32 H 7.017076 7.379050 4.449334 5.750569 3.722368 33 H 5.509376 5.339286 5.078729 6.617985 4.251908 34 H 4.607633 5.138044 2.923896 4.470669 3.508086 35 H 5.583778 6.327087 2.357729 3.684202 2.916750 36 H 3.382293 2.147900 6.379891 7.502698 5.821891 37 H 1.082562 2.149124 4.547306 4.970266 5.360839 38 H 6.955788 6.847598 5.796002 7.227999 4.525479 39 O 5.922779 7.036095 2.654347 1.662991 3.018400 40 H 6.611434 7.767686 3.511615 2.246221 3.948262 41 O 6.080014 7.386081 2.736624 1.660017 4.599509 42 H 6.434268 7.689731 2.827264 2.238629 4.736229 11 12 13 14 15 11 C 0.000000 12 C 2.680517 0.000000 13 C 5.567940 6.490284 0.000000 14 C 6.329682 7.541790 1.397946 0.000000 15 C 6.154532 6.504594 1.398497 2.389464 0.000000 16 C 7.446771 8.445057 2.431879 1.390169 2.767213 17 C 7.297479 7.528416 2.433623 2.770930 1.389001 18 C 7.878165 8.439064 2.814292 2.407010 2.404162 19 H 6.265129 7.831704 2.145890 1.084403 3.375143 20 H 5.940651 5.933253 2.148018 3.376553 1.085483 21 H 8.155675 9.320747 3.409638 2.148445 3.850648 22 H 7.908453 7.792502 3.410939 3.854323 2.147584 23 H 8.845093 9.307529 3.897449 3.390042 3.387328 24 H 3.113217 1.093877 6.727230 7.884748 6.722500 25 H 3.643783 1.087453 6.833684 7.895609 6.642212 26 C 1.532277 2.436178 7.019527 7.842964 7.497371 27 C 2.482066 1.529626 7.411004 8.311381 7.627899 28 H 6.681436 6.440284 6.253117 6.374160 5.928393 29 H 3.942206 2.546722 6.656422 7.448684 6.490138 30 H 3.776462 4.638588 2.636722 3.199606 3.025393 31 H 2.172386 3.410034 7.728954 8.421142 8.312790 32 H 2.155324 2.754679 7.303273 8.222353 7.777216 33 H 2.819256 2.168670 7.563468 8.339431 7.776301 34 H 1.091769 3.348177 5.574044 6.126327 6.239410 35 H 1.084293 3.478350 5.249061 5.997026 6.000603 36 H 5.916677 4.959035 7.292435 7.781401 6.961297 37 H 5.841663 6.310285 3.978512 3.915345 3.917754 38 H 3.444154 2.183043 8.417537 9.361495 8.586294 39 O 4.866778 5.517559 2.842781 4.086119 3.213300 40 H 5.794189 6.447562 3.058397 4.190732 3.380799 41 O 5.040861 6.776703 2.777326 3.134739 4.037341 42 H 4.687840 6.692322 3.606616 3.907348 4.872706 16 17 18 19 20 16 C 0.000000 17 C 2.400878 0.000000 18 C 1.388826 1.388777 0.000000 19 H 2.142723 3.855271 3.385894 0.000000 20 H 3.852649 2.139773 3.382909 4.276802 0.000000 21 H 1.083452 3.383428 2.145460 2.466358 4.936085 22 H 3.384249 1.083408 2.146722 4.938664 2.461754 23 H 2.148487 2.147958 1.083157 4.280753 4.277318 24 H 8.857578 7.835401 8.836091 8.176323 6.034953 25 H 8.659023 7.527808 8.493010 8.303228 6.022185 26 C 8.943385 8.640038 9.304195 7.794814 7.156232 27 C 9.266115 8.654985 9.422083 8.438157 7.185593 28 H 6.197070 5.736171 5.873420 6.924248 6.168299 29 H 8.012003 7.125185 7.861936 7.854912 6.140495 30 H 3.955797 3.816213 4.220788 3.579055 3.291891 31 H 9.522475 9.425886 9.982925 8.264422 8.061466 32 H 9.393729 9.004302 9.746853 8.168659 7.343822 33 H 9.196281 8.686101 9.354862 8.464247 7.437525 34 H 7.166274 7.263437 7.679843 5.993053 6.193859 35 H 7.228998 7.231663 7.775161 5.822669 5.826462 36 H 7.947881 7.143266 7.639398 8.284415 6.847950 37 H 3.811820 3.815586 3.758474 4.458563 4.456853 38 H 10.322404 9.621049 10.440991 9.494285 8.072299 39 O 5.228080 4.575239 5.430428 4.390711 2.809695 40 H 5.260233 4.637952 5.448790 4.498309 3.048277 41 O 4.504168 5.176252 5.368324 2.720864 4.359748 42 H 5.283353 6.035710 6.208610 3.349315 5.138229 21 22 23 24 25 21 H 0.000000 22 H 4.280327 0.000000 23 H 2.473997 2.475248 0.000000 24 H 9.781051 8.074698 9.742936 0.000000 25 H 9.553711 7.653716 9.280821 1.750841 0.000000 26 C 9.668300 9.160223 10.253537 2.738723 3.430708 27 C 10.044862 9.017445 10.296459 2.153077 2.222894 28 H 6.628018 5.838855 6.077493 7.384538 6.049624 29 H 8.778622 7.285732 8.529823 3.572389 2.034438 30 H 4.730900 4.519146 5.119818 5.232503 4.925789 31 H 10.164165 9.999209 10.919500 3.774959 4.316201 32 H 10.162760 9.510639 10.735508 2.606550 3.796025 33 H 9.910741 9.049640 10.168020 3.060407 2.527529 34 H 7.772198 7.928329 8.598546 4.001585 4.153222 35 H 7.923695 7.925337 8.793855 3.651646 4.483552 36 H 8.554862 7.175695 8.035168 5.957836 4.352488 37 H 4.292626 4.296072 4.205409 7.093584 6.258082 38 H 11.117999 9.930129 11.309850 2.459346 2.649339 39 O 6.175191 5.168289 6.477092 5.291248 6.059779 40 H 6.177350 5.212818 6.460761 6.172085 6.961737 41 O 5.097117 6.129232 6.415917 6.813309 7.492791 42 H 5.803057 6.988573 7.252413 6.720551 7.508119 26 27 28 29 30 26 C 0.000000 27 C 1.531036 0.000000 28 H 7.535423 6.938100 0.000000 29 H 4.089062 2.985312 4.261596 0.000000 30 H 5.175249 5.342583 4.284204 4.285974 0.000000 31 H 1.089595 2.186820 7.963415 4.691739 5.803969 32 H 1.092318 2.151402 8.430337 4.871854 5.770238 33 H 2.162048 1.093873 6.262534 2.469433 5.243434 34 H 2.196672 2.973048 6.124552 3.901277 3.517225 35 H 2.224827 3.418291 7.368217 4.928107 3.928813 36 H 6.298358 5.311973 2.476059 2.432992 4.935867 37 H 7.084847 6.941958 2.482233 4.934829 2.464681 38 H 2.185084 1.089997 7.801806 3.672028 6.408598 39 O 6.012337 6.538893 7.957016 6.736203 3.968650 40 H 6.934721 7.486109 8.638369 7.646405 4.699157 41 O 6.427704 7.346541 8.220567 7.676754 4.010685 42 H 6.007700 7.081013 8.560301 7.731903 4.350207 31 32 33 34 35 31 H 0.000000 32 H 1.759159 0.000000 33 H 2.464668 3.050746 0.000000 34 H 2.425518 3.051878 2.905346 0.000000 35 H 2.749004 2.421889 3.875712 1.751668 0.000000 36 H 6.727199 7.187322 4.558355 5.538787 6.843058 37 H 7.582573 7.855543 6.519485 5.314186 6.198216 38 H 2.612669 2.447114 1.761526 3.980356 4.278695 39 O 6.878004 5.871897 7.090968 5.411053 4.306320 40 H 7.784367 6.745530 8.050362 6.319123 5.174433 41 O 6.960953 6.475499 7.693966 5.175144 4.243284 42 H 6.435714 6.023097 7.447616 4.817222 3.784232 36 37 38 39 40 36 H 0.000000 37 H 4.284254 0.000000 38 H 5.962681 7.969500 0.000000 39 O 8.184459 6.120812 7.348543 0.000000 40 H 9.008093 6.695908 8.275652 0.959995 0.000000 41 O 8.867524 6.006360 8.282361 2.690701 2.842926 42 H 9.054274 6.443305 7.985710 3.225331 3.488339 41 42 41 O 0.000000 42 H 0.959483 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3680182 0.1958388 0.1434815 Leave Link 202 at Thu Mar 1 11:22:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2001.2812994943 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030761557 Hartrees. Nuclear repulsion after empirical dispersion term = 2001.2782233387 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3573 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 397.055 Ang**2 GePol: Cavity volume = 500.830 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153085976 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2001.2629147410 Hartrees. Leave Link 301 at Thu Mar 1 11:22:43 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44071 LenP2D= 94989. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 11:22:46 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 11:22:46 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000020 -0.000014 Rot= 1.000000 0.000002 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46219587100 Leave Link 401 at Thu Mar 1 11:22:54 2018, MaxMem= 3087007744 cpu: 96.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38298987. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 2864 544. Iteration 1 A^-1*A deviation from unit magnitude is 2.71D-14 for 1811. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 1294 1267. E= -1478.98812888368 DIIS: error= 2.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98812888368 IErMin= 1 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.693 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.86D-04 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1478.98815597737 Delta-E= -0.000027093689 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98815597737 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.104D+01 Coeff: -0.421D-01 0.104D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=2.81D-04 DE=-2.71D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.11D+00 E= -1478.98815729910 Delta-E= -0.000001321730 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98815729910 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-07 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.533D+00 0.525D+00 Coeff: -0.571D-01 0.533D+00 0.525D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.30D-04 DE=-1.32D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98815810217 Delta-E= -0.000000803067 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98815810217 IErMin= 4 ErrMin= 8.80D-06 ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 9.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-02-0.252D-01 0.164D+00 0.870D+00 Coeff: -0.924D-02-0.252D-01 0.164D+00 0.870D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=6.73D-05 DE=-8.03D-07 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.16D+00 1.06D+00 1.06D+00 E= -1478.98815818813 Delta-E= -0.000000085966 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98815818813 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.763D-01-0.486D-02 0.362D+00 0.716D+00 Coeff: 0.300D-02-0.763D-01-0.486D-02 0.362D+00 0.716D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=3.86D-05 DE=-8.60D-08 OVMax= 5.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.17D+00 1.12D+00 1.21D+00 9.26D-01 E= -1478.98815820261 Delta-E= -0.000000014475 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98815820261 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.262D-01-0.258D-01 0.251D-01 0.279D+00 0.745D+00 Coeff: 0.238D-02-0.262D-01-0.258D-01 0.251D-01 0.279D+00 0.745D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=8.08D-06 DE=-1.45D-08 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.25D+00 1.03D+00 CP: 9.70D-01 E= -1478.98815820429 Delta-E= -0.000000001684 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98815820429 IErMin= 7 ErrMin= 3.57D-07 ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-03-0.162D-03-0.108D-01-0.409D-01 0.223D-01 0.323D+00 Coeff-Com: 0.706D+00 Coeff: 0.607D-03-0.162D-03-0.108D-01-0.409D-01 0.223D-01 0.323D+00 Coeff: 0.706D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=4.28D-06 DE=-1.68D-09 OVMax= 6.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.26D+00 1.06D+00 CP: 1.10D+00 9.75D-01 E= -1478.98815820438 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98815820438 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 2.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04 0.352D-02-0.135D-02-0.218D-01-0.265D-01 0.486D-01 Coeff-Com: 0.318D+00 0.679D+00 Coeff: -0.259D-04 0.352D-02-0.135D-02-0.218D-01-0.265D-01 0.486D-01 Coeff: 0.318D+00 0.679D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.70D-07 DE=-8.64D-11 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.27D+00 1.07D+00 CP: 1.11D+00 1.04D+00 9.45D-01 E= -1478.98815820446 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98815820446 IErMin= 9 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-04 0.168D-02 0.438D-03-0.626D-02-0.149D-01-0.113D-01 Coeff-Com: 0.674D-01 0.301D+00 0.662D+00 Coeff: -0.750D-04 0.168D-02 0.438D-03-0.626D-02-0.149D-01-0.113D-01 Coeff: 0.674D-01 0.301D+00 0.662D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=4.99D-07 DE=-7.91D-11 OVMax= 5.28D-07 Error on total polarization charges = 0.00887 SCF Done: E(RM062X) = -1478.98815820 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0036 KE= 1.473642836892D+03 PE=-7.482618295355D+03 EE= 2.528724385518D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.61 (included in total energy above) Leave Link 502 at Thu Mar 1 11:40:03 2018, MaxMem= 3087007744 cpu: 12279.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 11:40:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61931288D+02 Leave Link 801 at Thu Mar 1 11:40:03 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 11:40:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 11:40:04 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 11:40:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 11:40:04 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44071 LenP2D= 94989. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 11:40:26 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 11:40:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 11:44:56 2018, MaxMem= 3087007744 cpu: 3233.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.20373772D+00-8.23162835D-01 1.58161662D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004589175 0.000946485 -0.001262024 2 6 -0.000883126 0.000057687 -0.000280703 3 6 -0.000599235 0.000067219 -0.000699572 4 6 -0.000487559 -0.000069269 0.000392912 5 6 0.000018782 -0.000006197 -0.000680854 6 6 0.000066783 -0.000118832 0.000394453 7 6 0.000350156 -0.000085179 -0.000098152 8 8 0.002211411 0.000532654 0.000928839 9 14 0.002575727 -0.000288620 0.000818630 10 1 0.000054440 0.000118688 -0.000029032 11 6 -0.000730386 0.000364457 -0.000924461 12 6 -0.001227685 0.000091388 0.000143356 13 6 0.000523305 -0.000157810 0.000074508 14 6 0.000325533 -0.000099238 -0.000125621 15 6 0.000316954 -0.000061725 0.000075057 16 6 0.000018564 0.000013250 -0.000254007 17 6 -0.000001894 0.000040289 -0.000063454 18 6 -0.000126497 0.000059412 -0.000215548 19 1 0.000038845 -0.000013156 -0.000011250 20 1 0.000038437 -0.000008991 0.000019467 21 1 -0.000007265 0.000003482 -0.000031880 22 1 -0.000010179 0.000006883 -0.000003798 23 1 -0.000028031 0.000009495 -0.000025499 24 1 -0.000082493 -0.000037063 -0.000017666 25 1 -0.000127686 0.000055763 -0.000006619 26 6 -0.000197766 -0.000087092 0.000325671 27 6 -0.000789315 0.000119103 0.000953777 28 1 0.000069478 -0.000010359 -0.000008872 29 1 -0.000066130 0.000010440 -0.000084712 30 1 -0.000067383 -0.000006099 0.000087082 31 1 -0.000019840 -0.000012853 0.000072527 32 1 0.000058957 -0.000040710 0.000014687 33 1 -0.000119380 0.000026838 0.000098379 34 1 -0.000144177 0.000038960 -0.000096354 35 1 0.000004353 0.000031231 -0.000155168 36 1 0.000022544 0.000000453 -0.000094664 37 1 0.000022859 -0.000015252 0.000063489 38 1 -0.000036976 -0.000004979 0.000132562 39 8 0.001311386 -0.000436599 0.000164009 40 1 0.000083360 -0.000025208 0.000010028 41 8 0.002097115 -0.001007622 0.000432527 42 1 0.000133188 -0.000001323 -0.000032050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589175 RMS 0.000649012 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 11:44:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 300 Point Number: 68 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.832539 -0.305936 -1.115167 2 6 1.773357 -0.440670 0.694273 3 6 2.964870 -0.531759 1.421443 4 6 0.559059 -0.472719 1.378309 5 6 2.935725 -0.633184 2.804623 6 6 0.538740 -0.560697 2.762075 7 6 1.722670 -0.637261 3.478860 8 8 -0.522899 -0.483664 -1.271907 9 14 -1.843426 0.376245 -1.392979 10 1 1.262766 0.852758 -1.616067 11 6 1.681861 -1.885555 -2.016971 12 6 3.612331 -0.082858 -1.560090 13 6 -2.529136 0.953615 0.265258 14 6 -3.484863 0.218959 0.973157 15 6 -2.008958 2.095907 0.882006 16 6 -3.895715 0.599722 2.245474 17 6 -2.412284 2.485212 2.152870 18 6 -3.356209 1.733061 2.839876 19 1 -3.917061 -0.663821 0.515079 20 1 -1.270018 2.691573 0.355296 21 1 -4.639039 0.014642 2.773698 22 1 -1.991439 3.373799 2.607928 23 1 -3.673974 2.032320 3.831188 24 1 3.601470 0.523030 -2.470776 25 1 4.199078 0.464478 -0.826125 26 6 3.019096 -2.141431 -2.719967 27 6 4.128090 -1.483541 -1.894508 28 1 1.703287 -0.704634 4.559241 29 1 3.925891 -0.530383 0.927317 30 1 -0.357556 -0.438078 0.812738 31 1 3.187662 -3.209689 -2.852730 32 1 2.996843 -1.687202 -3.713114 33 1 4.297186 -2.056563 -0.978205 34 1 1.462047 -2.630444 -1.249649 35 1 0.816671 -1.830781 -2.668230 36 1 3.865869 -0.703804 3.353378 37 1 -0.415452 -0.566974 3.273365 38 1 5.072007 -1.447975 -2.438427 39 8 -1.541668 1.751209 -2.278392 40 1 -2.313769 2.284988 -2.479711 41 8 -3.136738 -0.406514 -2.078757 42 1 -2.905539 -1.149016 -2.640760 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.57439 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. Point Number 69 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 11:44:57 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.827314 -0.304884 -1.116593 2 6 0 1.770755 -0.440502 0.693449 3 6 0 2.963111 -0.531562 1.419391 4 6 0 0.557627 -0.472924 1.379474 5 6 0 2.935778 -0.633202 2.802629 6 6 0 0.538937 -0.561045 2.763239 7 6 0 1.723694 -0.637511 3.478577 8 8 0 -0.518012 -0.482462 -1.269874 9 14 0 -1.840170 0.375887 -1.391950 10 1 0 1.264399 0.857354 -1.617302 11 6 0 1.679727 -1.884506 -2.019665 12 6 0 3.608701 -0.082590 -1.559670 13 6 0 -2.527593 0.953150 0.265477 14 6 0 -3.483900 0.218663 0.972785 15 6 0 -2.008023 2.095723 0.882227 16 6 0 -3.895657 0.599757 2.244725 17 6 0 -2.412289 2.485329 2.152683 18 6 0 -3.356579 1.733232 2.839240 19 1 0 -3.915692 -0.664289 0.514672 20 1 0 -1.268659 2.691262 0.355970 21 1 0 -4.639297 0.014757 2.772580 22 1 0 -1.991795 3.374043 2.607798 23 1 0 -3.674962 2.032653 3.830301 24 1 0 3.598549 0.521759 -2.471443 25 1 0 4.194616 0.466457 -0.826295 26 6 0 3.018517 -2.141686 -2.719010 27 6 0 4.125768 -1.483181 -1.891723 28 1 0 1.705721 -0.704998 4.558974 29 1 0 3.923599 -0.530019 0.924333 30 1 0 -0.359950 -0.438288 0.815742 31 1 0 3.186985 -3.210167 -2.850202 32 1 0 2.998874 -1.688571 -3.712726 33 1 0 4.293039 -2.055633 -0.974714 34 1 0 1.457013 -2.629132 -1.252914 35 1 0 0.816691 -1.829748 -2.673733 36 1 0 3.866697 -0.703790 3.350084 37 1 0 -0.414678 -0.567507 3.275606 38 1 0 5.070762 -1.448125 -2.433840 39 8 0 -1.538792 1.750259 -2.278037 40 1 0 -2.310851 2.284104 -2.479360 41 8 0 -3.132114 -0.408721 -2.077783 42 1 0 -2.900757 -1.149380 -2.642143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.815997 0.000000 3 C 2.787944 1.398927 0.000000 4 C 2.805475 1.394045 2.406530 0.000000 5 C 4.086171 2.417241 1.387237 2.776088 0.000000 6 C 4.096172 2.411625 2.771898 1.386694 2.398251 7 C 4.608358 2.792483 2.405748 2.406872 1.387829 8 O 2.357028 3.015767 4.399179 2.859394 5.341973 9 Si 3.740282 4.249018 5.639026 3.761741 6.436027 10 H 1.385056 2.698221 3.746494 3.354077 4.954903 11 C 1.825520 3.074804 3.912114 3.847832 5.137893 12 C 1.849073 2.929623 3.081098 4.254407 4.448107 13 C 4.738985 4.538857 5.803768 3.576766 6.229132 14 C 5.731370 5.303200 6.505863 4.120392 6.729508 15 C 4.946515 4.554914 5.648306 3.664391 5.964575 16 C 6.698450 5.966307 7.000269 4.661657 6.964191 17 C 6.037192 5.309209 6.207598 4.262570 6.224908 18 C 6.831931 5.968173 6.861760 4.724304 6.722731 19 H 5.980997 5.693657 6.939314 4.560163 7.223459 20 H 4.553063 4.377199 5.424513 3.794068 5.891986 21 H 7.552807 6.754170 7.741201 5.402462 7.602797 22 H 6.480061 5.689663 6.420060 4.775718 6.354286 23 H 7.759567 6.753678 7.513435 5.495387 7.201720 24 H 2.378284 3.779328 4.080669 5.006612 5.439581 25 H 2.506663 3.001217 2.748773 4.356093 3.995374 26 C 2.713032 4.011959 4.440938 5.063429 5.724584 27 C 2.696683 3.649162 3.636045 4.944995 4.916857 28 H 5.690952 3.875109 3.386457 3.388392 2.145447 29 H 2.934361 2.167039 1.080566 3.397084 2.124720 30 H 2.921616 2.134213 3.378732 1.077470 3.853251 31 H 3.646200 4.715317 5.045242 5.682973 6.217585 32 H 3.166552 4.741343 5.261043 5.776503 6.600579 33 H 3.027384 3.428313 3.134204 4.690466 4.258379 34 H 2.357506 2.945652 3.716093 3.519601 4.755830 35 H 2.402343 3.765390 4.800633 4.282123 5.992729 36 H 4.926400 3.394113 2.138622 3.858309 1.082265 37 H 4.938310 3.385230 3.854385 2.132988 3.384314 38 H 3.682675 4.656747 4.486610 5.988386 5.713394 39 O 4.111354 4.958050 6.256582 4.766015 7.177453 40 H 5.067978 5.843775 7.137430 5.542559 7.996075 41 O 5.052780 5.631950 7.028306 5.056771 7.790258 42 H 5.039358 5.783745 7.159798 5.347094 7.998571 6 7 8 9 10 6 C 0.000000 7 C 1.386075 0.000000 8 O 4.170049 5.253291 0.000000 9 Si 4.878891 6.119651 1.581065 0.000000 10 H 4.661254 5.330437 2.256723 3.149753 0.000000 11 C 5.092064 5.638048 2.712558 4.230021 2.802175 12 C 5.323524 5.407875 4.156157 5.470697 2.526375 13 C 4.234998 5.561264 2.908040 1.884899 4.234765 14 C 4.471788 5.842180 3.783859 2.884188 5.446359 15 C 4.133235 5.304462 3.674059 2.856202 4.299995 16 C 4.613236 5.884754 4.993205 4.183366 6.450410 17 C 4.285196 5.349437 4.910189 4.164311 5.511907 18 C 4.521562 5.642548 5.463660 4.695194 6.479303 19 H 4.991035 6.370881 3.842122 3.004159 5.804659 20 H 4.431687 5.457617 3.644086 2.956824 3.697757 21 H 5.210157 6.435180 5.794278 5.030789 7.405043 22 H 4.681206 5.536757 5.664009 5.000991 5.898135 23 H 5.061900 6.033156 6.504147 5.777823 7.446811 24 H 6.159187 6.345213 4.404350 5.546733 2.508074 25 H 5.225371 5.084891 4.827636 6.061915 3.060174 26 C 6.221076 6.507625 4.166540 5.630817 3.644850 27 C 5.948475 5.943504 4.790911 6.268837 3.706864 28 H 2.146339 1.082652 6.242593 7.011073 6.386086 29 H 3.852074 3.372729 4.954262 6.277489 3.931419 30 H 2.148444 3.387027 2.092063 2.779898 3.199516 31 H 6.748386 6.986646 4.864649 6.344964 4.664880 32 H 7.018598 7.378729 4.448675 5.750160 3.725713 33 H 5.504486 5.333329 5.070325 6.610796 4.251009 34 H 4.609699 5.140494 2.917054 4.463282 3.510764 35 H 5.589939 6.332061 2.359541 3.683301 2.921815 36 H 3.382122 2.147874 6.373277 7.498061 5.821001 37 H 1.082564 2.149124 4.547449 4.970723 5.365639 38 H 6.952264 6.842268 5.789794 7.223125 4.524419 39 O 5.922292 7.034476 2.653946 1.662792 3.015249 40 H 6.610674 7.765977 3.511554 2.246173 3.944765 41 O 6.077442 7.382706 2.737094 1.659848 4.598294 42 H 6.433955 7.688353 2.829378 2.239256 4.735589 11 12 13 14 15 11 C 0.000000 12 C 2.679447 0.000000 13 C 5.565582 6.485216 0.000000 14 C 6.327806 7.537180 1.397956 0.000000 15 C 6.153267 6.500423 1.398502 2.389512 0.000000 16 C 7.445904 8.441233 2.431853 1.390182 2.767215 17 C 7.297159 7.525164 2.433601 2.770971 1.388986 18 C 7.877903 8.435801 2.814250 2.407027 2.404143 19 H 6.262628 7.826734 2.145933 1.084397 3.375199 20 H 5.939214 5.928961 2.148054 3.376610 1.085482 21 H 8.154929 9.317046 3.409610 2.148437 3.850644 22 H 7.908591 7.789844 3.410905 3.854356 2.147547 23 H 8.845277 9.304719 3.897404 3.390053 3.387301 24 H 3.110642 1.093925 6.723574 7.881350 6.719979 25 H 3.643600 1.087469 6.827659 7.890355 6.636738 26 C 1.532183 2.435623 7.017443 7.841048 7.496042 27 C 2.482045 1.529468 7.406513 8.307149 7.624090 28 H 6.683591 6.437898 6.253361 6.375426 5.929115 29 H 3.941664 2.543545 6.652200 7.445396 6.486944 30 H 3.780391 4.638889 2.633926 3.196140 3.023537 31 H 2.172325 3.409554 7.726388 8.418600 8.310933 32 H 2.155225 2.754399 7.303878 8.223012 7.778400 33 H 2.819682 2.168730 7.557240 8.333424 7.770803 34 H 1.091777 3.347946 5.569142 6.121789 6.236149 35 H 1.084267 3.476927 5.250496 5.999014 6.002765 36 H 5.917020 4.955617 7.290212 7.780343 6.959880 37 H 5.844733 6.308931 3.979659 3.916780 3.919159 38 H 3.443993 2.183227 8.413527 9.357646 8.582795 39 O 4.861804 5.511086 2.842987 4.086206 3.213532 40 H 5.789070 6.441131 3.058193 4.190394 3.380452 41 O 5.033401 6.768559 2.776869 3.134220 4.037014 42 H 4.680676 6.684522 3.607511 3.908875 4.873279 16 17 18 19 20 16 C 0.000000 17 C 2.400882 0.000000 18 C 1.388819 1.388775 0.000000 19 H 2.142731 3.855307 3.385902 0.000000 20 H 3.852649 2.139737 3.382878 4.276879 0.000000 21 H 1.083446 3.383425 2.145452 2.466345 4.936080 22 H 3.384254 1.083401 2.146733 4.938692 2.461675 23 H 2.148476 2.147944 1.083154 4.280753 4.277270 24 H 8.855024 7.833793 8.834298 8.172357 6.032472 25 H 8.654563 7.523386 8.488899 8.297824 6.016218 26 C 8.942035 8.639231 9.303278 7.792475 7.154912 27 C 9.262402 8.651732 9.418749 8.433647 7.181778 28 H 6.199481 5.738155 5.876166 6.925194 6.168206 29 H 8.010031 7.123527 7.860672 7.851137 6.136712 30 H 3.952310 3.814058 4.217799 3.575615 3.291083 31 H 9.520379 9.424404 9.981241 8.261471 8.059725 32 H 9.394798 9.005840 9.748270 8.168922 7.345003 33 H 9.190790 8.681150 9.349780 8.457977 7.432107 34 H 7.163119 7.261356 7.677669 5.987564 6.190669 35 H 7.231871 7.234673 7.778424 5.824060 5.828149 36 H 7.948282 7.143522 7.640402 8.282916 6.845654 37 H 3.813454 3.817225 3.760132 4.459733 4.457929 38 H 10.318889 9.617916 10.437743 9.490231 8.068818 39 O 5.228178 4.575435 5.430577 4.390777 2.810062 40 H 5.259811 4.637521 5.448350 4.498085 3.048120 41 O 4.503788 5.175955 5.368003 2.720319 4.359531 42 H 5.284958 6.036560 6.209894 3.351252 5.138380 21 22 23 24 25 21 H 0.000000 22 H 4.280329 0.000000 23 H 2.473989 2.475256 0.000000 24 H 9.778494 8.073795 9.741599 0.000000 25 H 9.549553 7.649754 9.277236 1.750676 0.000000 26 C 9.666950 9.159769 10.252865 2.737091 3.430450 27 C 10.041210 9.014593 10.293397 2.152631 2.222828 28 H 6.630874 5.841001 6.080908 7.383393 6.047151 29 H 8.777015 7.284755 8.529365 3.569760 2.032514 30 H 4.727290 4.517549 5.116876 5.234214 4.925335 31 H 10.162013 9.998067 10.917994 3.773609 4.316143 32 H 10.163768 9.512406 10.737079 2.604987 3.795449 33 H 9.905319 9.045160 10.163232 3.060305 2.528370 34 H 7.769153 7.927010 8.597004 3.999889 4.154414 35 H 7.926685 7.928531 8.797474 3.648184 4.482852 36 H 8.555802 7.176464 8.037122 5.955171 4.349615 37 H 4.294120 4.297567 4.206895 7.093734 6.256218 38 H 11.114499 9.927293 11.306767 2.459526 2.649049 39 O 6.175260 5.168488 6.477250 5.285725 6.052080 40 H 6.176931 5.212383 6.460329 6.166598 6.953960 41 O 5.096760 6.128972 6.415641 6.806070 7.484192 42 H 5.804908 6.989238 7.253775 6.712886 7.500170 26 27 28 29 30 26 C 0.000000 27 C 1.531024 0.000000 28 H 7.533694 6.933519 0.000000 29 H 4.085411 2.979859 4.261481 0.000000 30 H 5.177844 5.342643 4.283680 4.285907 0.000000 31 H 1.089608 2.186888 7.960270 4.687527 5.805446 32 H 1.092324 2.151308 8.429750 4.868231 5.775113 33 H 2.162031 1.093887 6.256207 2.463810 5.241359 34 H 2.196665 2.973809 6.127167 3.902656 3.518592 35 H 2.224274 3.417841 7.373431 4.928311 3.936633 36 H 6.294510 5.305762 2.476132 2.432633 4.935375 37 H 7.085216 6.939409 2.482344 4.934627 2.463863 38 H 2.184962 1.090016 7.795844 3.665546 6.408759 39 O 6.009223 6.533882 7.956121 6.729975 3.968737 40 H 6.931610 7.481164 8.637460 7.640208 4.698417 41 O 6.422196 7.339341 8.218209 7.668800 4.007274 42 H 6.002365 7.074363 8.559976 7.724972 4.349519 31 32 33 34 35 31 H 0.000000 32 H 1.759144 0.000000 33 H 2.464500 3.050624 0.000000 34 H 2.425229 3.051667 2.906775 0.000000 35 H 2.748634 2.421025 3.875911 1.751501 0.000000 36 H 6.722164 7.183745 4.551167 5.540858 6.845195 37 H 7.581632 7.857856 6.514778 5.316109 6.205172 38 H 2.612808 2.446647 1.761525 3.981024 4.277886 39 O 6.875040 5.871482 7.084753 5.404146 4.303641 40 H 7.781435 6.745111 8.044168 6.311961 5.171371 41 O 6.955267 6.473026 7.685179 5.164369 4.238812 42 H 6.430454 6.020177 7.439914 4.807263 3.779328 36 37 38 39 40 36 H 0.000000 37 H 4.284191 0.000000 38 H 5.954628 7.966387 0.000000 39 O 8.180306 6.121978 7.344395 0.000000 40 H 9.004000 6.696774 8.271627 0.959998 0.000000 41 O 8.861837 6.005700 8.276129 2.690720 2.843773 42 H 9.050070 6.445069 7.979835 3.224195 3.487592 41 42 41 O 0.000000 42 H 0.959481 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3682477 0.1960373 0.1436200 Leave Link 202 at Thu Mar 1 11:44:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2001.8945075701 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030761825 Hartrees. Nuclear repulsion after empirical dispersion term = 2001.8914313876 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3574 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 396.868 Ang**2 GePol: Cavity volume = 500.642 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153056946 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2001.8761256930 Hartrees. Leave Link 301 at Thu Mar 1 11:44:58 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44077 LenP2D= 95007. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 11:45:00 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 11:45:01 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000019 -0.000015 Rot= 1.000000 0.000002 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46203021216 Leave Link 401 at Thu Mar 1 11:45:09 2018, MaxMem= 3087007744 cpu: 96.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38320428. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2198 82. Iteration 1 A^-1*A deviation from unit magnitude is 2.09D-14 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-14 for 1295 1268. E= -1478.98831828353 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98831828353 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.93D-04 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1478.98834560219 Delta-E= -0.000027318668 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98834560219 IErMin= 2 ErrMin= 3.67D-05 ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-01 0.104D+01 Coeff: -0.410D-01 0.104D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=2.90D-04 DE=-2.73D-05 OVMax= 6.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 1.11D+00 E= -1478.98834691304 Delta-E= -0.000001310845 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98834691304 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.533D+00 0.524D+00 Coeff: -0.569D-01 0.533D+00 0.524D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.30D-04 DE=-1.31D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98834772760 Delta-E= -0.000000814562 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98834772760 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 9.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-02-0.209D-01 0.165D+00 0.865D+00 Coeff: -0.954D-02-0.209D-01 0.165D+00 0.865D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=6.90D-05 DE=-8.15D-07 OVMax= 1.51D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.71D-07 CP: 1.00D+00 1.16D+00 1.06D+00 1.05D+00 E= -1478.98834781160 Delta-E= -0.000000084003 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98834781160 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.737D-01-0.281D-02 0.360D+00 0.714D+00 Coeff: 0.271D-02-0.737D-01-0.281D-02 0.360D+00 0.714D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=3.74D-05 DE=-8.40D-08 OVMax= 5.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.20D+00 9.24D-01 E= -1478.98834782567 Delta-E= -0.000000014062 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98834782567 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.261D-01-0.246D-01 0.281D-01 0.280D+00 0.741D+00 Coeff: 0.230D-02-0.261D-01-0.246D-01 0.281D-01 0.280D+00 0.741D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.23D-06 DE=-1.41D-08 OVMax= 1.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.24D+00 1.03D+00 CP: 9.69D-01 E= -1478.98834782735 Delta-E= -0.000000001680 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98834782735 IErMin= 7 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.489D-03-0.105D-01-0.390D-01 0.228D-01 0.320D+00 Coeff-Com: 0.707D+00 Coeff: 0.602D-03-0.489D-03-0.105D-01-0.390D-01 0.228D-01 0.320D+00 Coeff: 0.707D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=4.04D-06 DE=-1.68D-09 OVMax= 6.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.17D+00 1.13D+00 1.25D+00 1.05D+00 CP: 1.09D+00 9.76D-01 E= -1478.98834782746 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98834782746 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-04 0.335D-02-0.133D-02-0.213D-01-0.263D-01 0.471D-01 Coeff-Com: 0.318D+00 0.681D+00 Coeff: -0.183D-04 0.335D-02-0.133D-02-0.213D-01-0.263D-01 0.471D-01 Coeff: 0.318D+00 0.681D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.83D-07 DE=-1.10D-10 OVMax= 2.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.63D-09 CP: 1.00D+00 1.17D+00 1.13D+00 1.25D+00 1.06D+00 CP: 1.11D+00 1.04D+00 9.50D-01 E= -1478.98834782753 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98834782753 IErMin= 9 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-04 0.164D-02 0.435D-03-0.620D-02-0.150D-01-0.121D-01 Coeff-Com: 0.665D-01 0.302D+00 0.663D+00 Coeff: -0.720D-04 0.164D-02 0.435D-03-0.620D-02-0.150D-01-0.121D-01 Coeff: 0.665D-01 0.302D+00 0.663D+00 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=4.87D-07 DE=-7.41D-11 OVMax= 5.20D-07 Error on total polarization charges = 0.00887 SCF Done: E(RM062X) = -1478.98834783 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0036 KE= 1.473639746342D+03 PE=-7.483833211017D+03 EE= 2.529328991155D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 12:02:22 2018, MaxMem= 3087007744 cpu: 12334.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 12:02:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62820122D+02 Leave Link 801 at Thu Mar 1 12:02:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 12:02:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 12:02:23 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 12:02:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 12:02:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44077 LenP2D= 95007. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 12:02:45 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 12:02:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 12:07:15 2018, MaxMem= 3087007744 cpu: 3237.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.16309068D+00-8.16257552D-01 1.54963109D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004769791 0.000956210 -0.001295905 2 6 -0.000911305 0.000058016 -0.000285831 3 6 -0.000619612 0.000069105 -0.000716960 4 6 -0.000502101 -0.000071757 0.000408681 5 6 0.000017312 -0.000005422 -0.000698188 6 6 0.000068457 -0.000121592 0.000409810 7 6 0.000359627 -0.000086725 -0.000097932 8 8 0.002302007 0.000574605 0.000944695 9 14 0.002666384 -0.000282705 0.000839182 10 1 0.000055526 0.000121401 -0.000029827 11 6 -0.000745882 0.000359025 -0.000939477 12 6 -0.001276693 0.000094981 0.000145887 13 6 0.000544948 -0.000165049 0.000076515 14 6 0.000340056 -0.000105101 -0.000131859 15 6 0.000329567 -0.000064833 0.000076988 16 6 0.000021290 0.000011123 -0.000265151 17 6 -0.000001312 0.000040142 -0.000066807 18 6 -0.000129756 0.000058949 -0.000224813 19 1 0.000040547 -0.000013867 -0.000011780 20 1 0.000039865 -0.000009290 0.000020143 21 1 -0.000007337 0.000003335 -0.000033246 22 1 -0.000010559 0.000007020 -0.000004021 23 1 -0.000028955 0.000009568 -0.000026536 24 1 -0.000086432 -0.000037672 -0.000018147 25 1 -0.000132497 0.000057601 -0.000007011 26 6 -0.000205633 -0.000089844 0.000334640 27 6 -0.000815566 0.000131269 0.000972556 28 1 0.000071495 -0.000010546 -0.000008850 29 1 -0.000068313 0.000010720 -0.000087124 30 1 -0.000069571 -0.000006268 0.000090309 31 1 -0.000019884 -0.000013091 0.000074079 32 1 0.000059324 -0.000041509 0.000015154 33 1 -0.000122101 0.000028184 0.000100343 34 1 -0.000146080 0.000038536 -0.000097853 35 1 0.000004292 0.000029200 -0.000158137 36 1 0.000023052 0.000000630 -0.000097265 37 1 0.000023521 -0.000015621 0.000065693 38 1 -0.000038681 -0.000003588 0.000134980 39 8 0.001341499 -0.000442507 0.000163811 40 1 0.000084991 -0.000025906 0.000010197 41 8 0.002176343 -0.001047024 0.000453481 42 1 0.000137958 0.000000296 -0.000034423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769791 RMS 0.000671941 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 12:07:15 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 300 Point Number: 69 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.827314 -0.304884 -1.116593 2 6 1.770755 -0.440502 0.693449 3 6 2.963111 -0.531562 1.419391 4 6 0.557627 -0.472924 1.379474 5 6 2.935778 -0.633202 2.802629 6 6 0.538937 -0.561045 2.763239 7 6 1.723694 -0.637511 3.478577 8 8 -0.518012 -0.482462 -1.269874 9 14 -1.840170 0.375887 -1.391950 10 1 1.264399 0.857354 -1.617302 11 6 1.679727 -1.884506 -2.019665 12 6 3.608701 -0.082590 -1.559670 13 6 -2.527593 0.953150 0.265477 14 6 -3.483900 0.218663 0.972785 15 6 -2.008023 2.095723 0.882227 16 6 -3.895657 0.599757 2.244725 17 6 -2.412289 2.485329 2.152683 18 6 -3.356579 1.733232 2.839240 19 1 -3.915692 -0.664289 0.514672 20 1 -1.268659 2.691262 0.355970 21 1 -4.639297 0.014757 2.772580 22 1 -1.991795 3.374043 2.607798 23 1 -3.674962 2.032653 3.830301 24 1 3.598549 0.521759 -2.471443 25 1 4.194616 0.466457 -0.826295 26 6 3.018517 -2.141686 -2.719010 27 6 4.125768 -1.483181 -1.891723 28 1 1.705721 -0.704998 4.558974 29 1 3.923599 -0.530019 0.924333 30 1 -0.359950 -0.438288 0.815742 31 1 3.186985 -3.210167 -2.850202 32 1 2.998874 -1.688571 -3.712726 33 1 4.293039 -2.055633 -0.974714 34 1 1.457013 -2.629132 -1.252914 35 1 0.816691 -1.829748 -2.673733 36 1 3.866697 -0.703790 3.350084 37 1 -0.414678 -0.567507 3.275606 38 1 5.070762 -1.448125 -2.433840 39 8 -1.538792 1.750259 -2.278037 40 1 -2.310851 2.284104 -2.479360 41 8 -3.132114 -0.408721 -2.077783 42 1 -2.900757 -1.149380 -2.642143 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.68591 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. Point Number 70 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 12:07:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.822061 -0.303856 -1.118009 2 6 0 1.768158 -0.440339 0.692637 3 6 0 2.961352 -0.531367 1.417356 4 6 0 0.556201 -0.473129 1.380645 5 6 0 2.935825 -0.633217 2.800651 6 6 0 0.539132 -0.561390 2.764407 7 6 0 1.724712 -0.637756 3.478303 8 8 0 -0.513091 -0.481210 -1.267873 9 14 0 -1.836910 0.375548 -1.390929 10 1 0 1.266017 0.861892 -1.618525 11 6 0 1.677618 -1.883505 -2.022313 12 6 0 3.605051 -0.082321 -1.559257 13 6 0 -2.526039 0.952679 0.265694 14 6 0 -3.482928 0.218361 0.972408 15 6 0 -2.007083 2.095537 0.882445 16 6 0 -3.895593 0.599785 2.243969 17 6 0 -2.412291 2.485441 2.152493 18 6 0 -3.356946 1.733395 2.838598 19 1 0 -3.914311 -0.664767 0.514261 20 1 0 -1.267297 2.690951 0.356645 21 1 0 -4.639548 0.014863 2.771453 22 1 0 -1.992153 3.374284 2.607665 23 1 0 -3.675948 2.032977 3.829409 24 1 0 3.595591 0.520509 -2.472102 25 1 0 4.190137 0.468434 -0.826476 26 6 0 3.017934 -2.141941 -2.718058 27 6 0 4.123447 -1.482798 -1.888976 28 1 0 1.708143 -0.705357 4.558715 29 1 0 3.921307 -0.529656 0.921368 30 1 0 -0.362340 -0.438497 0.818759 31 1 0 3.186326 -3.210637 -2.847703 32 1 0 3.000852 -1.689926 -3.712328 33 1 0 4.288933 -2.054688 -0.971276 34 1 0 1.452078 -2.627875 -1.256126 35 1 0 0.816714 -1.828814 -2.679154 36 1 0 3.867514 -0.703770 3.346810 37 1 0 -0.413907 -0.568035 3.277847 38 1 0 5.069496 -1.448223 -2.429320 39 8 0 -1.535945 1.749328 -2.277694 40 1 0 -2.307972 2.283224 -2.479015 41 8 0 -3.127471 -0.410939 -2.076795 42 1 0 -2.895965 -1.149698 -2.643574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816583 0.000000 3 C 2.788875 1.399005 0.000000 4 C 2.806123 1.394012 2.406136 0.000000 5 C 4.087157 2.417513 1.387274 2.775727 0.000000 6 C 4.096997 2.411926 2.771750 1.386679 2.398043 7 C 4.609453 2.792990 2.405847 2.406801 1.387814 8 O 2.346667 3.008217 4.391438 2.856238 5.335824 9 Si 3.731506 4.243045 5.633141 3.758836 6.431637 10 H 1.385160 2.699893 3.745918 3.358740 4.955071 11 C 1.825902 3.076017 3.912490 3.850567 5.138803 12 C 1.850090 2.928034 3.078347 4.253380 4.445239 13 C 4.732809 4.534634 5.800016 3.574388 6.226800 14 C 5.725859 5.299628 6.502985 4.118176 6.728153 15 C 4.941786 4.551828 5.645538 3.662877 5.963049 16 C 6.694104 5.963771 6.998607 4.659930 6.964084 17 C 6.033746 5.307308 6.206255 4.261552 6.224828 18 C 6.828415 5.966319 6.860756 4.723039 6.723189 19 H 5.974991 5.689696 6.936002 4.557721 7.221699 20 H 4.548363 4.373998 5.421247 3.792772 5.889779 21 H 7.548635 6.751843 7.739873 5.400768 7.603101 22 H 6.477468 5.688464 6.419358 4.775172 6.354705 23 H 7.756664 6.752401 7.513162 5.494369 7.202949 24 H 2.378771 3.778665 4.078797 5.006882 5.437674 25 H 2.507830 2.999926 2.746688 4.354700 3.992867 26 C 2.714558 4.011263 4.438333 5.064033 5.721812 27 C 2.698272 3.646756 3.631462 4.943187 4.911704 28 H 5.692045 3.875615 3.386582 3.388367 2.145506 29 H 2.935452 2.167105 1.080519 3.396773 2.124525 30 H 2.922466 2.134229 3.378443 1.077327 3.852754 31 H 3.647250 4.713784 5.041808 5.682468 6.213675 32 H 3.168790 4.741806 5.259038 5.778866 6.598466 33 H 3.028597 3.424768 3.128664 4.686806 4.251931 34 H 2.357335 2.946676 3.717629 3.521092 4.757900 35 H 2.402788 3.768565 4.802524 4.288090 5.995694 36 H 4.927314 3.394307 2.138608 3.857952 1.082271 37 H 4.938916 3.385413 3.854237 2.132954 3.384180 38 H 3.684420 4.654168 4.481274 5.986357 5.706959 39 O 4.103246 4.953242 6.251451 4.764434 7.173761 40 H 5.059891 5.838837 7.132280 5.540573 7.992367 41 O 5.042678 5.624750 7.021208 5.052445 7.784758 42 H 5.030165 5.778195 7.154135 5.345047 7.994756 6 7 8 9 10 6 C 0.000000 7 C 1.386030 0.000000 8 O 4.168079 5.249614 0.000000 9 Si 4.877524 6.117299 1.581668 0.000000 10 H 4.665210 5.332635 2.256569 3.149045 0.000000 11 C 5.094785 5.640114 2.708287 4.225385 2.805292 12 C 5.321977 5.405663 4.147664 5.463783 2.523119 13 C 4.234530 5.560506 2.908578 1.884775 4.235352 14 C 4.471715 5.842256 3.785259 2.884345 5.447894 15 C 4.133310 5.304306 3.673622 2.855792 4.299990 16 C 4.613673 5.885824 4.994287 4.183413 6.452114 17 C 4.285851 5.350413 4.909875 4.163958 5.512389 18 C 4.522275 5.644008 5.463981 4.695014 6.480529 19 H 4.990691 6.370624 3.844215 3.004596 5.806484 20 H 4.431504 5.456845 3.642868 2.956275 3.696543 21 H 5.210647 6.436564 5.795679 5.030935 7.407096 22 H 4.682040 5.538011 5.663236 5.000527 5.898174 23 H 5.062793 6.035165 6.504389 5.777634 7.448116 24 H 6.159015 6.344216 4.397143 5.540939 2.504406 25 H 5.223487 5.082627 4.818403 6.054133 3.054934 26 C 6.220934 6.506142 4.162836 5.627480 3.647081 27 C 5.945610 5.939336 4.783976 6.263174 3.706159 28 H 2.146358 1.082651 6.239651 7.009566 6.388273 29 H 3.851871 3.372630 4.945604 6.270819 3.929125 30 H 2.147860 3.386542 2.092506 2.778443 3.206698 31 H 6.746994 6.983866 4.861206 6.341593 4.667328 32 H 7.020096 7.378399 4.447938 5.749697 3.729000 33 H 5.499661 5.327446 5.061940 6.603643 4.250104 34 H 4.611780 5.142930 2.910361 4.456025 3.513463 35 H 5.596049 6.336983 2.361383 3.682452 2.926894 36 H 3.381951 2.147848 6.366673 7.493433 5.820105 37 H 1.082566 2.149124 4.547630 4.971192 5.370409 38 H 6.948775 6.836991 5.783541 7.218229 4.523325 39 O 5.921836 7.032891 2.653538 1.662589 3.012149 40 H 6.609940 7.764297 3.511490 2.246122 3.941324 41 O 6.074854 7.379311 2.737568 1.659676 4.597048 42 H 6.433681 7.687009 2.831522 2.239887 4.734904 11 12 13 14 15 11 C 0.000000 12 C 2.678374 0.000000 13 C 5.563241 6.480119 0.000000 14 C 6.325933 7.532542 1.397965 0.000000 15 C 6.152026 6.496232 1.398506 2.389561 0.000000 16 C 7.445037 8.437385 2.431828 1.390196 2.767217 17 C 7.296852 7.521894 2.433579 2.771013 1.388971 18 C 7.877644 8.432519 2.814207 2.407045 2.404124 19 H 6.260128 7.821734 2.145977 1.084391 3.375256 20 H 5.937812 5.924651 2.148090 3.376668 1.085481 21 H 8.154177 9.313320 3.409583 2.148429 3.850640 22 H 7.908746 7.787172 3.410870 3.854391 2.147510 23 H 8.845460 9.301890 3.897358 3.390065 3.387273 24 H 3.108088 1.093974 6.719869 7.877904 6.717414 25 H 3.643404 1.087485 6.821609 7.885077 6.631245 26 C 1.532089 2.435069 7.015346 7.839118 7.494707 27 C 2.482020 1.529309 7.402014 8.302915 7.620279 28 H 6.685723 6.435527 6.253592 6.376682 5.929829 29 H 3.941104 2.540399 6.647969 7.442098 6.483746 30 H 3.784332 4.639183 2.631130 3.192669 3.021682 31 H 2.172267 3.409074 7.723830 8.416069 8.309090 32 H 2.155126 2.754118 7.304420 8.223607 7.779530 33 H 2.820097 2.168789 7.551039 8.327453 7.765337 34 H 1.091786 3.347690 5.564326 6.117328 6.232969 35 H 1.084245 3.475519 5.251935 6.000978 6.004943 36 H 5.917339 4.952229 7.287978 7.779274 6.958455 37 H 5.847789 6.307576 3.980797 3.918208 3.920558 38 H 3.443829 2.183414 8.409493 9.353780 8.579277 39 O 4.856921 5.504628 2.843194 4.086290 3.213769 40 H 5.784042 6.434719 3.057994 4.190049 3.380115 41 O 5.025963 6.760377 2.776406 3.133689 4.036681 42 H 4.673554 6.676695 3.608417 3.910427 4.873856 16 17 18 19 20 16 C 0.000000 17 C 2.400885 0.000000 18 C 1.388811 1.388772 0.000000 19 H 2.142739 3.855344 3.385909 0.000000 20 H 3.852650 2.139700 3.382845 4.276958 0.000000 21 H 1.083440 3.383422 2.145444 2.466330 4.936074 22 H 3.384258 1.083393 2.146744 4.938721 2.461595 23 H 2.148465 2.147929 1.083151 4.280753 4.277221 24 H 8.852426 7.832144 8.832463 8.168345 6.029950 25 H 8.650082 7.518951 8.484772 8.292394 6.010236 26 C 8.940673 8.638418 9.302352 7.790118 7.153590 27 C 9.258693 8.648483 9.415420 8.429132 7.177960 28 H 6.201880 5.740128 5.878899 6.926128 6.168107 29 H 8.008049 7.121864 7.859399 7.847349 6.132930 30 H 3.948814 3.811897 4.214800 3.572172 3.290280 31 H 9.518299 9.422939 9.979574 8.258529 8.057998 32 H 9.395808 9.007327 9.749634 8.169118 7.346136 33 H 9.185341 8.676238 9.344741 8.451740 7.426719 34 H 7.160031 7.259341 7.675556 5.982156 6.187564 35 H 7.234712 7.237684 7.781668 5.825418 5.829875 36 H 7.948670 7.143767 7.641393 8.281404 6.843354 37 H 3.815082 3.818858 3.761782 4.460896 4.459001 38 H 10.315367 9.614773 10.434490 9.486161 8.065315 39 O 5.228271 4.575631 5.430723 4.390841 2.810439 40 H 5.259381 4.637094 5.447905 4.497853 3.047985 41 O 4.503396 5.175652 5.367673 2.719764 4.359312 42 H 5.286589 6.037419 6.211195 3.353223 5.138527 21 22 23 24 25 21 H 0.000000 22 H 4.280332 0.000000 23 H 2.473981 2.475264 0.000000 24 H 9.775892 8.072852 9.740219 0.000000 25 H 9.545374 7.645782 9.273637 1.750509 0.000000 26 C 9.665587 9.159314 10.252186 2.735474 3.430189 27 C 10.037563 9.011747 10.290343 2.152186 2.222760 28 H 6.633717 5.843138 6.084308 7.382248 6.044697 29 H 8.775395 7.283773 8.528896 3.567152 2.030619 30 H 4.723670 4.515947 5.113922 5.235902 4.924873 31 H 10.159876 9.996943 10.916506 3.772270 4.316081 32 H 10.164716 9.514128 10.738597 2.603440 3.794873 33 H 9.899941 9.040718 10.158489 3.060202 2.529204 34 H 7.766169 7.925751 8.595514 3.998195 4.155562 35 H 7.929631 7.931734 8.801069 3.644770 4.482159 36 H 8.556727 7.177225 8.039061 5.952523 4.346776 37 H 4.295608 4.299056 4.208372 7.093864 6.254355 38 H 11.110995 9.924448 11.303682 2.459702 2.648765 39 O 6.175323 5.168688 6.477405 5.280194 6.044397 40 H 6.176498 5.211954 6.459891 6.161109 6.946206 41 O 5.096390 6.128705 6.415356 6.798781 7.475559 42 H 5.806790 6.989907 7.255157 6.705169 7.492198 26 27 28 29 30 26 C 0.000000 27 C 1.531014 0.000000 28 H 7.531981 6.928984 0.000000 29 H 4.081784 2.974453 4.261368 0.000000 30 H 5.180448 5.342722 4.283152 4.285845 0.000000 31 H 1.089621 2.186957 7.957165 4.683348 5.806955 32 H 1.092329 2.151216 8.429153 4.864627 5.779955 33 H 2.162012 1.093900 6.249957 2.458245 5.239336 34 H 2.196652 2.974544 6.129765 3.903984 3.520034 35 H 2.223721 3.417395 7.378587 4.928495 3.944431 36 H 6.290686 5.299607 2.476206 2.432278 4.934884 37 H 7.085590 6.936889 2.482454 4.934425 2.463038 38 H 2.184838 1.090035 7.789940 3.659127 6.408932 39 O 6.006139 6.528893 7.955254 6.723791 3.968872 40 H 6.928529 7.476244 8.636576 7.634057 4.697719 41 O 6.416665 7.332119 8.215828 7.660832 4.003865 42 H 5.997024 7.067709 8.559685 7.718060 4.348886 31 32 33 34 35 31 H 0.000000 32 H 1.759129 0.000000 33 H 2.464334 3.050503 0.000000 34 H 2.424942 3.051454 2.908166 0.000000 35 H 2.748255 2.420165 3.876103 1.751340 0.000000 36 H 6.717171 7.180183 4.544055 5.542881 6.847287 37 H 7.580725 7.860138 6.510137 5.318060 6.212073 38 H 2.612944 2.446184 1.761525 3.981667 4.277081 39 O 6.872117 5.871045 7.078592 5.397387 4.301078 40 H 7.778544 6.744672 8.038029 6.304945 5.168421 41 O 6.949578 6.470481 7.676401 5.153695 4.234359 42 H 6.425216 6.017187 7.432250 4.797447 3.774447 36 37 38 39 40 36 H 0.000000 37 H 4.284127 0.000000 38 H 5.946650 7.963303 0.000000 39 O 8.176191 6.123167 7.340243 0.000000 40 H 8.999944 6.697658 8.267600 0.960001 0.000000 41 O 8.856131 6.005023 8.269855 2.690738 2.844623 42 H 9.045894 6.446873 7.973932 3.223022 3.486799 41 42 41 O 0.000000 42 H 0.959478 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3684760 0.1962364 0.1437586 Leave Link 202 at Thu Mar 1 12:07:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2002.5093199669 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030761453 Hartrees. Nuclear repulsion after empirical dispersion term = 2002.5062438217 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3573 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 396.682 Ang**2 GePol: Cavity volume = 500.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0153028090 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2002.4909410127 Hartrees. Leave Link 301 at Thu Mar 1 12:07:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44083 LenP2D= 95037. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 12:07:19 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 12:07:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000019 -0.000015 Rot= 1.000000 0.000002 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46186317404 Leave Link 401 at Thu Mar 1 12:07:28 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38298987. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 7.15D-15 for 3497 2163. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-14 for 1295 1268. E= -1478.98851400453 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98851400453 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=8.98D-04 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1478.98854153880 Delta-E= -0.000027534271 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98854153880 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.104D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=2.98D-04 DE=-2.75D-05 OVMax= 6.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 1.11D+00 E= -1478.98854283495 Delta-E= -0.000001296147 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98854283495 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.534D+00 0.522D+00 Coeff: -0.566D-01 0.534D+00 0.522D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.30D-04 DE=-1.30D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98854366070 Delta-E= -0.000000825752 Rises=F Damp=F DIIS: error= 8.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98854366070 IErMin= 4 ErrMin= 8.92D-06 ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02-0.164D-01 0.166D+00 0.860D+00 Coeff: -0.984D-02-0.164D-01 0.166D+00 0.860D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=7.04D-05 DE=-8.26D-07 OVMax= 1.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.67D-07 CP: 1.00D+00 1.16D+00 1.06D+00 1.05D+00 E= -1478.98854374283 Delta-E= -0.000000082133 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98854374283 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.710D-01-0.775D-03 0.358D+00 0.711D+00 Coeff: 0.243D-02-0.710D-01-0.775D-03 0.358D+00 0.711D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.71D-07 MaxDP=3.61D-05 DE=-8.21D-08 OVMax= 5.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.19D+00 9.22D-01 E= -1478.98854375639 Delta-E= -0.000000013561 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98854375639 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.259D-01-0.235D-01 0.309D-01 0.280D+00 0.736D+00 Coeff: 0.221D-02-0.259D-01-0.235D-01 0.309D-01 0.280D+00 0.736D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.35D-06 DE=-1.36D-08 OVMax= 1.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.22D+00 1.02D+00 CP: 9.68D-01 E= -1478.98854375785 Delta-E= -0.000000001454 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98854375785 IErMin= 7 ErrMin= 3.50D-07 ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-03-0.799D-03-0.102D-01-0.372D-01 0.234D-01 0.317D+00 Coeff-Com: 0.707D+00 Coeff: 0.596D-03-0.799D-03-0.102D-01-0.372D-01 0.234D-01 0.317D+00 Coeff: 0.707D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=3.79D-06 DE=-1.45D-09 OVMax= 6.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.24D+00 1.05D+00 CP: 1.09D+00 9.77D-01 E= -1478.98854375817 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98854375817 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.319D-02-0.131D-02-0.208D-01-0.262D-01 0.458D-01 Coeff-Com: 0.317D+00 0.682D+00 Coeff: -0.110D-04 0.319D-02-0.131D-02-0.208D-01-0.262D-01 0.458D-01 Coeff: 0.317D+00 0.682D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=7.92D-07 DE=-3.17D-10 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 1.17D+00 1.12D+00 1.24D+00 1.06D+00 CP: 1.11D+00 1.04D+00 9.54D-01 E= -1478.98854375821 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98854375821 IErMin= 9 ErrMin= 6.01D-08 ErrMax= 6.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-04 0.160D-02 0.430D-03-0.613D-02-0.150D-01-0.128D-01 Coeff-Com: 0.655D-01 0.303D+00 0.664D+00 Coeff: -0.690D-04 0.160D-02 0.430D-03-0.613D-02-0.150D-01-0.128D-01 Coeff: 0.655D-01 0.303D+00 0.664D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=4.72D-07 DE=-4.64D-11 OVMax= 5.13D-07 Error on total polarization charges = 0.00888 SCF Done: E(RM062X) = -1478.98854376 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0036 KE= 1.473636663969D+03 PE=-7.485051071232D+03 EE= 2.529934922493D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 12:24:37 2018, MaxMem= 3087007744 cpu: 12281.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 12:24:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.63832912D+02 Leave Link 801 at Thu Mar 1 12:24:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 12:24:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 12:24:38 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 12:24:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 12:24:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44083 LenP2D= 95037. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 12:25:03 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 12:25:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 12:29:34 2018, MaxMem= 3087007744 cpu: 3244.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.12197926D+00-8.09295785D-01 1.51837105D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004949903 0.000965759 -0.001328902 2 6 -0.000939365 0.000058160 -0.000290880 3 6 -0.000639836 0.000070853 -0.000734094 4 6 -0.000516731 -0.000074454 0.000424490 5 6 0.000015712 -0.000004514 -0.000715554 6 6 0.000070062 -0.000124514 0.000425009 7 6 0.000369013 -0.000088175 -0.000097803 8 8 0.002392181 0.000616770 0.000960454 9 14 0.002756869 -0.000276407 0.000859524 10 1 0.000056368 0.000124085 -0.000030576 11 6 -0.000761799 0.000353536 -0.000954106 12 6 -0.001325963 0.000098906 0.000148055 13 6 0.000566967 -0.000172279 0.000078518 14 6 0.000354847 -0.000111083 -0.000138181 15 6 0.000342399 -0.000067962 0.000078922 16 6 0.000024198 0.000008901 -0.000276560 17 6 -0.000000699 0.000040000 -0.000070234 18 6 -0.000133073 0.000058486 -0.000234261 19 1 0.000042296 -0.000014588 -0.000012324 20 1 0.000041322 -0.000009584 0.000020825 21 1 -0.000007404 0.000003173 -0.000034637 22 1 -0.000010940 0.000007166 -0.000004244 23 1 -0.000029896 0.000009642 -0.000027597 24 1 -0.000090406 -0.000038283 -0.000018633 25 1 -0.000137327 0.000059472 -0.000007464 26 6 -0.000214167 -0.000092520 0.000343913 27 6 -0.000842246 0.000143750 0.000991135 28 1 0.000073496 -0.000010713 -0.000008858 29 1 -0.000070545 0.000010971 -0.000089570 30 1 -0.000071739 -0.000006463 0.000093517 31 1 -0.000019970 -0.000013345 0.000075655 32 1 0.000059637 -0.000042326 0.000015670 33 1 -0.000124810 0.000029586 0.000102206 34 1 -0.000148035 0.000038063 -0.000099305 35 1 0.000004210 0.000027221 -0.000161113 36 1 0.000023553 0.000000821 -0.000099867 37 1 0.000024189 -0.000016019 0.000067890 38 1 -0.000040440 -0.000002175 0.000137357 39 8 0.001372056 -0.000448481 0.000163449 40 1 0.000086688 -0.000026607 0.000010373 41 8 0.002256404 -0.001086816 0.000474624 42 1 0.000142827 0.000001983 -0.000036826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004949903 RMS 0.000694897 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 12:29:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 300 Point Number: 70 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.822061 -0.303856 -1.118009 2 6 1.768158 -0.440339 0.692637 3 6 2.961352 -0.531367 1.417356 4 6 0.556201 -0.473129 1.380645 5 6 2.935825 -0.633217 2.800651 6 6 0.539132 -0.561390 2.764407 7 6 1.724712 -0.637756 3.478303 8 8 -0.513091 -0.481210 -1.267873 9 14 -1.836910 0.375548 -1.390929 10 1 1.266017 0.861892 -1.618525 11 6 1.677618 -1.883505 -2.022313 12 6 3.605051 -0.082321 -1.559257 13 6 -2.526039 0.952679 0.265694 14 6 -3.482928 0.218361 0.972408 15 6 -2.007083 2.095537 0.882445 16 6 -3.895593 0.599785 2.243969 17 6 -2.412291 2.485441 2.152493 18 6 -3.356946 1.733395 2.838598 19 1 -3.914311 -0.664767 0.514261 20 1 -1.267297 2.690951 0.356645 21 1 -4.639548 0.014863 2.771453 22 1 -1.992153 3.374284 2.607665 23 1 -3.675948 2.032977 3.829409 24 1 3.595591 0.520509 -2.472102 25 1 4.190137 0.468434 -0.826476 26 6 3.017934 -2.141941 -2.718058 27 6 4.123447 -1.482798 -1.888976 28 1 1.708143 -0.705357 4.558715 29 1 3.921307 -0.529656 0.921368 30 1 -0.362340 -0.438497 0.818759 31 1 3.186326 -3.210637 -2.847703 32 1 3.000852 -1.689926 -3.712328 33 1 4.288933 -2.054688 -0.971276 34 1 1.452078 -2.627875 -1.256126 35 1 0.816714 -1.828814 -2.679154 36 1 3.867514 -0.703770 3.346810 37 1 -0.413907 -0.568035 3.277847 38 1 5.069496 -1.448223 -2.429320 39 8 -1.535945 1.749328 -2.277694 40 1 -2.307972 2.283224 -2.479015 41 8 -3.127471 -0.410939 -2.076795 42 1 -2.895965 -1.149698 -2.643574 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.79742 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. Point Number 71 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 12:29:35 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.816782 -0.302850 -1.119416 2 6 0 1.765567 -0.440181 0.691838 3 6 0 2.959593 -0.531173 1.415339 4 6 0 0.554780 -0.473335 1.381822 5 6 0 2.935867 -0.633229 2.798688 6 6 0 0.539325 -0.561732 2.765580 7 6 0 1.725723 -0.637998 3.478038 8 8 0 -0.508140 -0.479911 -1.265902 9 14 0 -1.833647 0.375227 -1.389916 10 1 0 1.267616 0.866371 -1.619730 11 6 0 1.675532 -1.882551 -2.024919 12 6 0 3.601382 -0.082048 -1.558852 13 6 0 -2.524473 0.952204 0.265909 14 6 0 -3.481945 0.218051 0.972025 15 6 0 -2.006137 2.095347 0.882662 16 6 0 -3.895524 0.599807 2.243205 17 6 0 -2.412292 2.485549 2.152299 18 6 0 -3.357312 1.733552 2.837951 19 1 0 -3.912916 -0.665253 0.513845 20 1 0 -1.265930 2.690641 0.357321 21 1 0 -4.639794 0.014960 2.770316 22 1 0 -1.992511 3.374523 2.607528 23 1 0 -3.676934 2.033294 3.828510 24 1 0 3.592595 0.519278 -2.472754 25 1 0 4.185641 0.470410 -0.826668 26 6 0 3.017345 -2.142195 -2.717110 27 6 0 4.121125 -1.482392 -1.886265 28 1 0 1.710554 -0.705710 4.558463 29 1 0 3.919013 -0.529297 0.918420 30 1 0 -0.364726 -0.438707 0.821788 31 1 0 3.185684 -3.211097 -2.845232 32 1 0 3.002778 -1.691268 -3.711919 33 1 0 4.284867 -2.053725 -0.967889 34 1 0 1.447236 -2.626670 -1.259290 35 1 0 0.816738 -1.827971 -2.684495 36 1 0 3.868321 -0.703744 3.343554 37 1 0 -0.413138 -0.568559 3.280089 38 1 0 5.068208 -1.448272 -2.424863 39 8 0 -1.533124 1.748413 -2.277363 40 1 0 -2.305129 2.282351 -2.478676 41 8 0 -3.122811 -0.413168 -2.075794 42 1 0 -2.891160 -1.149969 -2.645052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817174 0.000000 3 C 2.789826 1.399082 0.000000 4 C 2.806761 1.393981 2.405742 0.000000 5 C 4.088159 2.417786 1.387312 2.775365 0.000000 6 C 4.097817 2.412229 2.771603 1.386664 2.397836 7 C 4.610553 2.793498 2.405946 2.406729 1.387799 8 O 2.336252 3.000678 4.383703 2.853118 5.329689 9 Si 3.722713 4.237090 5.627270 3.755952 6.427258 10 H 1.385270 2.701551 3.745338 3.363371 4.955227 11 C 1.826292 3.077223 3.912851 3.853292 5.139692 12 C 1.851123 2.926445 3.075616 4.252347 4.442394 13 C 4.726604 4.530408 5.796256 3.572005 6.224458 14 C 5.720312 5.296051 6.500098 4.115956 6.726788 15 C 4.937041 4.548744 5.642768 3.661364 5.961517 16 C 6.689727 5.961230 6.996935 4.658198 6.963966 17 C 6.030286 5.305407 6.204907 4.260533 6.224740 18 C 6.824876 5.964462 6.859744 4.721771 6.723636 19 H 5.968946 5.685728 6.932679 4.555274 7.219927 20 H 4.543660 4.370803 5.417982 3.791481 5.887570 21 H 7.544428 6.749509 7.738534 5.399069 7.603393 22 H 6.474867 5.687265 6.418653 4.774626 6.355118 23 H 7.753738 6.751119 7.512880 5.493348 7.204166 24 H 2.379271 3.777993 4.076935 5.007131 5.435776 25 H 2.509009 2.998632 2.744623 4.353302 3.990384 26 C 2.716095 4.010577 4.435748 5.064639 5.719060 27 C 2.699885 3.644376 3.626922 4.941398 4.906598 28 H 5.693144 3.876122 3.386708 3.388342 2.145565 29 H 2.936568 2.167167 1.080472 3.396460 2.124333 30 H 2.923304 2.134254 3.378158 1.077186 3.852258 31 H 3.648319 4.712278 5.038409 5.681987 6.209802 32 H 3.171019 4.742255 5.257039 5.781198 6.596357 33 H 3.029846 3.421270 3.123186 4.683196 4.245553 34 H 2.357174 2.947706 3.719136 3.522613 4.759939 35 H 2.403238 3.771718 4.804388 4.294018 5.998617 36 H 4.928248 3.394501 2.138593 3.857594 1.082276 37 H 4.939513 3.385599 3.854090 2.132921 3.384045 38 H 3.686185 4.651614 4.475989 5.984346 5.700585 39 O 4.095167 4.948481 6.246364 4.762892 7.170104 40 H 5.051832 5.833944 7.127171 5.538622 7.988693 41 O 5.032535 5.617540 7.014098 5.048109 7.779240 42 H 5.020945 5.772672 7.148496 5.343037 7.990968 6 7 8 9 10 6 C 0.000000 7 C 1.385984 0.000000 8 O 4.166140 5.245961 0.000000 9 Si 4.876170 6.114958 1.582280 0.000000 10 H 4.669136 5.334813 2.256320 3.148312 0.000000 11 C 5.097490 5.642160 2.704058 4.220797 2.808406 12 C 5.320432 5.403466 4.139117 5.456847 2.519855 13 C 4.234054 5.559738 2.909123 1.884649 4.235911 14 C 4.471634 5.842322 3.786685 2.884503 5.449389 15 C 4.133380 5.304143 3.673184 2.855377 4.299978 16 C 4.614101 5.886882 4.995397 4.183460 6.453784 17 C 4.286499 5.351382 4.909567 4.163601 5.512864 18 C 4.522980 5.645458 5.464321 4.694833 6.481734 19 H 4.990338 6.370355 3.846342 3.005040 5.808263 20 H 4.431319 5.456070 3.641634 2.955720 3.695341 21 H 5.211129 6.437936 5.797113 5.031082 7.409109 22 H 4.682871 5.539257 5.662463 5.000057 5.898218 23 H 5.063677 6.037162 6.504651 5.777444 7.449403 24 H 6.158829 6.343219 4.389863 5.535105 2.500730 25 H 5.221607 5.080380 4.809119 6.046333 3.049689 26 C 6.220798 6.504672 4.159115 5.624143 3.649283 27 C 5.942774 5.935209 4.777020 6.257510 3.705435 28 H 2.146378 1.082651 6.236731 7.008067 6.390438 29 H 3.851668 3.372534 4.936941 6.264158 3.926831 30 H 2.147271 3.386054 2.093015 2.777022 3.213842 31 H 6.745632 6.981122 4.857776 6.338245 4.669751 32 H 7.021570 7.378058 4.447126 5.749183 3.732232 33 H 5.494899 5.321632 5.053575 6.596524 4.249195 34 H 4.613875 5.145352 2.903810 4.448892 3.516179 35 H 5.602109 6.341853 2.363254 3.681651 2.931977 36 H 3.381780 2.147821 6.360078 7.488815 5.819202 37 H 1.082568 2.149123 4.547848 4.971672 5.375145 38 H 6.945317 6.831764 5.777246 7.213312 4.522202 39 O 5.921409 7.031336 2.653125 1.662382 3.009091 40 H 6.609232 7.762644 3.511422 2.246067 3.937930 41 O 6.072249 7.375898 2.738044 1.659500 4.595766 42 H 6.433443 7.685698 2.833693 2.240519 4.734166 11 12 13 14 15 11 C 0.000000 12 C 2.677299 0.000000 13 C 5.560915 6.474993 0.000000 14 C 6.324063 7.527877 1.397975 0.000000 15 C 6.150804 6.492020 1.398511 2.389610 0.000000 16 C 7.444168 8.433514 2.431802 1.390209 2.767218 17 C 7.296557 7.518608 2.433557 2.771056 1.388955 18 C 7.877386 8.429217 2.814165 2.407064 2.404105 19 H 6.257626 7.816705 2.146022 1.084385 3.375314 20 H 5.936442 5.920325 2.148127 3.376727 1.085480 21 H 8.153414 9.309570 3.409555 2.148420 3.850636 22 H 7.908915 7.784488 3.410834 3.854425 2.147472 23 H 8.845640 9.299044 3.897312 3.390078 3.387245 24 H 3.105554 1.094023 6.716117 7.874412 6.714806 25 H 3.643196 1.087503 6.815533 7.879776 6.625734 26 C 1.531994 2.434516 7.013235 7.837171 7.493364 27 C 2.481991 1.529149 7.397506 8.298675 7.616464 28 H 6.687832 6.433174 6.253811 6.377924 5.930534 29 H 3.940526 2.537281 6.643729 7.438789 6.480544 30 H 3.788281 4.639469 2.628334 3.189193 3.019829 31 H 2.172212 3.408596 7.721280 8.413547 8.307259 32 H 2.155027 2.753837 7.304900 8.224139 7.780608 33 H 2.820503 2.168847 7.544864 8.321514 7.759902 34 H 1.091796 3.347415 5.559591 6.112940 6.229863 35 H 1.084226 3.474127 5.253375 6.002918 6.007134 36 H 5.917635 4.948873 7.285731 7.778191 6.957022 37 H 5.850831 6.306220 3.981926 3.919629 3.921951 38 H 3.443662 2.183603 8.405436 9.349899 8.575741 39 O 4.852123 5.498182 2.843405 4.086371 3.214011 40 H 5.779098 6.428323 3.057802 4.189698 3.379787 41 O 5.018543 6.752159 2.775936 3.133148 4.036344 42 H 4.666467 6.668837 3.609333 3.912001 4.874434 16 17 18 19 20 16 C 0.000000 17 C 2.400888 0.000000 18 C 1.388803 1.388769 0.000000 19 H 2.142747 3.855380 3.385917 0.000000 20 H 3.852650 2.139663 3.382813 4.277039 0.000000 21 H 1.083434 3.383418 2.145436 2.466314 4.936069 22 H 3.384263 1.083385 2.146755 4.938750 2.461514 23 H 2.148455 2.147914 1.083148 4.280753 4.277172 24 H 8.849784 7.830454 8.830586 8.164287 6.027388 25 H 8.645582 7.514503 8.480631 8.286937 6.004238 26 C 8.939298 8.637599 9.301417 7.787743 7.152263 27 C 9.254984 8.645236 9.412095 8.424610 7.174137 28 H 6.204265 5.742092 5.881618 6.927048 6.168002 29 H 8.006055 7.120195 7.858116 7.843550 6.129149 30 H 3.945309 3.809732 4.211792 3.568725 3.289486 31 H 9.516232 9.421487 9.977921 8.255594 8.056284 32 H 9.396759 9.008764 9.750945 8.169247 7.347224 33 H 9.179931 8.671362 9.339742 8.445533 7.421356 34 H 7.157004 7.257388 7.673500 5.976821 6.184537 35 H 7.237523 7.240695 7.784892 5.826741 5.831638 36 H 7.949044 7.144003 7.642370 8.279878 6.841050 37 H 3.816702 3.820485 3.763424 4.462051 4.460069 38 H 10.311837 9.611620 10.431232 9.482073 8.061790 39 O 5.228361 4.575829 5.430867 4.390903 2.810826 40 H 5.258942 4.636670 5.447457 4.497614 3.047870 41 O 4.502993 5.175342 5.367335 2.719198 4.359092 42 H 5.288243 6.038285 6.212512 3.355229 5.138667 21 22 23 24 25 21 H 0.000000 22 H 4.280334 0.000000 23 H 2.473973 2.475272 0.000000 24 H 9.773247 8.071871 9.738800 0.000000 25 H 9.541176 7.641802 9.270026 1.750340 0.000000 26 C 9.664210 9.158854 10.251498 2.733873 3.429926 27 C 10.033919 9.008904 10.287295 2.151743 2.222689 28 H 6.636547 5.845266 6.087693 7.381103 6.042263 29 H 8.773763 7.282789 8.528418 3.564564 2.028752 30 H 4.720040 4.514341 5.110957 5.237569 4.924403 31 H 10.157752 9.995833 10.915034 3.770943 4.316017 32 H 10.165603 9.515806 10.740064 2.601909 3.794297 33 H 9.894605 9.036313 10.153789 3.060098 2.530029 34 H 7.763238 7.924548 8.594073 3.996504 4.156673 35 H 7.932534 7.934943 8.804640 3.641400 4.481471 36 H 8.557637 7.177977 8.040984 5.949894 4.343971 37 H 4.297090 4.300541 4.209842 7.093976 6.252494 38 H 11.107486 9.921596 11.300597 2.459874 2.648489 39 O 6.175380 5.168891 6.477558 5.274652 6.036728 40 H 6.176054 5.211530 6.459448 6.155617 6.938470 41 O 5.096010 6.128432 6.415062 6.791444 7.466894 42 H 5.808700 6.990579 7.256556 6.697399 7.484201 26 27 28 29 30 26 C 0.000000 27 C 1.531004 0.000000 28 H 7.530282 6.924493 0.000000 29 H 4.078176 2.969090 4.261259 0.000000 30 H 5.183057 5.342817 4.282619 4.285787 0.000000 31 H 1.089635 2.187027 7.954097 4.679198 5.808493 32 H 1.092333 2.151126 8.428546 4.861039 5.784764 33 H 2.161992 1.093913 6.243780 2.452731 5.237360 34 H 2.196633 2.975257 6.132347 3.905263 3.521544 35 H 2.223167 3.416953 7.383685 4.928657 3.952205 36 H 6.286887 5.293506 2.476280 2.431929 4.934393 37 H 7.085968 6.934396 2.482563 4.934223 2.462204 38 H 2.184714 1.090054 7.784091 3.652767 6.409114 39 O 6.003081 6.523925 7.954413 6.717648 3.969053 40 H 6.925474 7.471345 8.635713 7.627947 4.697061 41 O 6.411111 7.324874 8.213426 7.652849 4.000458 42 H 5.991672 7.061049 8.559426 7.711162 4.348303 31 32 33 34 35 31 H 0.000000 32 H 1.759114 0.000000 33 H 2.464169 3.050381 0.000000 34 H 2.424658 3.051242 2.909524 0.000000 35 H 2.747868 2.419309 3.876289 1.751187 0.000000 36 H 6.712218 7.176633 4.537014 5.544860 6.849336 37 H 7.579847 7.862387 6.505558 5.320035 6.218920 38 H 2.613074 2.445723 1.761525 3.982289 4.276281 39 O 6.869233 5.870585 7.072482 5.390767 4.298620 40 H 7.775690 6.744214 8.031941 6.298066 5.165575 41 O 6.943886 6.467866 7.667631 5.143112 4.229921 42 H 6.419996 6.014126 7.424622 4.787762 3.769582 36 37 38 39 40 36 H 0.000000 37 H 4.284063 0.000000 38 H 5.938744 7.960247 0.000000 39 O 8.172110 6.124378 7.336085 0.000000 40 H 8.995922 6.698559 8.263568 0.960004 0.000000 41 O 8.850406 6.004328 8.263540 2.690755 2.845478 42 H 9.041742 6.448715 7.967999 3.221812 3.485963 41 42 41 O 0.000000 42 H 0.959475 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3687032 0.1964360 0.1438973 Leave Link 202 at Thu Mar 1 12:29:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2003.1258890432 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030760537 Hartrees. Nuclear repulsion after empirical dispersion term = 2003.1228129896 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3571 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 396.499 Ang**2 GePol: Cavity volume = 500.267 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152999454 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2003.1075130441 Hartrees. Leave Link 301 at Thu Mar 1 12:29:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44088 LenP2D= 95063. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 12:29:39 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 12:29:39 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000019 -0.000015 Rot= 1.000000 0.000002 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46169519603 Leave Link 401 at Thu Mar 1 12:29:47 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38256123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 135. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2032 281. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-14 for 1294 1267. E= -1478.98871604392 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98871604392 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.695 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=9.01D-04 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 E= -1478.98874378765 Delta-E= -0.000027743731 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98874378765 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 2.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-01 0.104D+01 Coeff: -0.386D-01 0.104D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.07D-04 DE=-2.77D-05 OVMax= 6.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.11D+00 E= -1478.98874506629 Delta-E= -0.000001278640 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98874506629 IErMin= 3 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-01 0.535D+00 0.521D+00 Coeff: -0.564D-01 0.535D+00 0.521D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.30D-04 DE=-1.28D-06 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98874590323 Delta-E= -0.000000836940 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98874590323 IErMin= 4 ErrMin= 8.88D-06 ErrMax= 8.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 9.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01-0.120D-01 0.167D+00 0.855D+00 Coeff: -0.101D-01-0.120D-01 0.167D+00 0.855D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=7.16D-05 DE=-8.37D-07 OVMax= 1.43D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 1.00D+00 1.16D+00 1.06D+00 1.04D+00 E= -1478.98874598336 Delta-E= -0.000000080131 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98874598336 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.683D-01 0.120D-02 0.356D+00 0.709D+00 Coeff: 0.216D-02-0.683D-01 0.120D-02 0.356D+00 0.709D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=3.47D-05 DE=-8.01D-08 OVMax= 4.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.17D+00 1.11D+00 1.18D+00 9.20D-01 E= -1478.98874599637 Delta-E= -0.000000013005 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98874599637 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.256D-01-0.224D-01 0.334D-01 0.281D+00 0.732D+00 Coeff: 0.212D-02-0.256D-01-0.224D-01 0.334D-01 0.281D+00 0.732D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=8.43D-06 DE=-1.30D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.21D+00 1.02D+00 CP: 9.66D-01 E= -1478.98874599787 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98874599787 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.109D-02-0.986D-02-0.355D-01 0.239D-01 0.314D+00 Coeff-Com: 0.708D+00 Coeff: 0.589D-03-0.109D-02-0.986D-02-0.355D-01 0.239D-01 0.314D+00 Coeff: 0.708D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=3.54D-06 DE=-1.50D-09 OVMax= 6.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 1.17D+00 1.12D+00 1.22D+00 1.04D+00 CP: 1.09D+00 9.79D-01 E= -1478.98874599817 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98874599817 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-05 0.303D-02-0.129D-02-0.204D-01-0.261D-01 0.444D-01 Coeff-Com: 0.317D+00 0.684D+00 Coeff: -0.418D-05 0.303D-02-0.129D-02-0.204D-01-0.261D-01 0.444D-01 Coeff: 0.317D+00 0.684D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.99D-07 DE=-3.01D-10 OVMax= 2.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 1.17D+00 1.12D+00 1.22D+00 1.05D+00 CP: 1.11D+00 1.04D+00 9.58D-01 E= -1478.98874599815 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98874599817 IErMin= 9 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-04 0.156D-02 0.424D-03-0.606D-02-0.151D-01-0.135D-01 Coeff-Com: 0.645D-01 0.304D+00 0.665D+00 Coeff: -0.662D-04 0.156D-02 0.424D-03-0.606D-02-0.151D-01-0.135D-01 Coeff: 0.645D-01 0.304D+00 0.665D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=4.42D-09 MaxDP=4.58D-07 DE= 2.18D-11 OVMax= 5.05D-07 Error on total polarization charges = 0.00889 SCF Done: E(RM062X) = -1478.98874600 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473633603776D+03 PE=-7.486272201469D+03 EE= 2.530542338651D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 12:47:01 2018, MaxMem= 3087007744 cpu: 12341.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 12:47:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.64994948D+02 Leave Link 801 at Thu Mar 1 12:47:02 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 12:47:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 12:47:02 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 12:47:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 12:47:03 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44088 LenP2D= 95063. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Thu Mar 1 12:47:25 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 12:47:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 12:51:55 2018, MaxMem= 3087007744 cpu: 3245.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.08044123D+00-8.02275594D-01 1.48780679D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005128457 0.000975171 -0.001360803 2 6 -0.000967316 0.000058117 -0.000295791 3 6 -0.000660099 0.000072455 -0.000751102 4 6 -0.000531235 -0.000077310 0.000440140 5 6 0.000014085 -0.000003526 -0.000732711 6 6 0.000071587 -0.000127562 0.000440045 7 6 0.000378316 -0.000089527 -0.000097779 8 8 0.002481105 0.000658724 0.000975874 9 14 0.002846819 -0.000269599 0.000879797 10 1 0.000057036 0.000126579 -0.000031173 11 6 -0.000778104 0.000348083 -0.000968224 12 6 -0.001375109 0.000103207 0.000149748 13 6 0.000589208 -0.000179493 0.000080532 14 6 0.000370051 -0.000117151 -0.000144650 15 6 0.000355433 -0.000071050 0.000080884 16 6 0.000027242 0.000006588 -0.000288159 17 6 -0.000000042 0.000039854 -0.000073728 18 6 -0.000136410 0.000058008 -0.000243914 19 1 0.000044070 -0.000015316 -0.000012871 20 1 0.000042798 -0.000009878 0.000021513 21 1 -0.000007458 0.000003005 -0.000036050 22 1 -0.000011326 0.000007314 -0.000004469 23 1 -0.000030854 0.000009719 -0.000028683 24 1 -0.000094445 -0.000038865 -0.000019136 25 1 -0.000142160 0.000061370 -0.000007977 26 6 -0.000223219 -0.000095220 0.000353429 27 6 -0.000869294 0.000156520 0.001009407 28 1 0.000075495 -0.000010866 -0.000008875 29 1 -0.000072742 0.000011194 -0.000091964 30 1 -0.000073887 -0.000006718 0.000096668 31 1 -0.000020100 -0.000013568 0.000077272 32 1 0.000059877 -0.000043166 0.000016223 33 1 -0.000127469 0.000031019 0.000103961 34 1 -0.000150082 0.000037558 -0.000100791 35 1 0.000004144 0.000025407 -0.000163790 36 1 0.000024036 0.000001026 -0.000102436 37 1 0.000024846 -0.000016437 0.000070079 38 1 -0.000042238 -0.000000727 0.000139674 39 8 0.001402973 -0.000454424 0.000162863 40 1 0.000088403 -0.000027252 0.000010530 41 8 0.002336794 -0.001127019 0.000495712 42 1 0.000147731 0.000003755 -0.000039270 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128457 RMS 0.000717745 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 12:51:56 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 300 Point Number: 71 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.816782 -0.302850 -1.119416 2 6 1.765567 -0.440181 0.691838 3 6 2.959593 -0.531173 1.415339 4 6 0.554780 -0.473335 1.381822 5 6 2.935867 -0.633229 2.798688 6 6 0.539325 -0.561732 2.765580 7 6 1.725723 -0.637998 3.478038 8 8 -0.508140 -0.479911 -1.265902 9 14 -1.833647 0.375227 -1.389916 10 1 1.267616 0.866371 -1.619730 11 6 1.675532 -1.882551 -2.024919 12 6 3.601382 -0.082048 -1.558852 13 6 -2.524473 0.952204 0.265909 14 6 -3.481945 0.218051 0.972025 15 6 -2.006137 2.095347 0.882662 16 6 -3.895524 0.599807 2.243205 17 6 -2.412292 2.485549 2.152299 18 6 -3.357312 1.733552 2.837951 19 1 -3.912916 -0.665253 0.513845 20 1 -1.265930 2.690641 0.357321 21 1 -4.639794 0.014960 2.770316 22 1 -1.992511 3.374523 2.607528 23 1 -3.676934 2.033294 3.828510 24 1 3.592595 0.519278 -2.472754 25 1 4.185641 0.470410 -0.826668 26 6 3.017345 -2.142195 -2.717110 27 6 4.121125 -1.482392 -1.886265 28 1 1.710554 -0.705710 4.558463 29 1 3.919013 -0.529297 0.918420 30 1 -0.364726 -0.438707 0.821788 31 1 3.185684 -3.211097 -2.845232 32 1 3.002778 -1.691268 -3.711919 33 1 4.284867 -2.053725 -0.967889 34 1 1.447236 -2.626670 -1.259290 35 1 0.816738 -1.827971 -2.684495 36 1 3.868321 -0.703744 3.343554 37 1 -0.413138 -0.568559 3.280089 38 1 5.068208 -1.448272 -2.424863 39 8 -1.533124 1.748413 -2.277363 40 1 -2.305129 2.282351 -2.478676 41 8 -3.122811 -0.413168 -2.075794 42 1 -2.891160 -1.149969 -2.645052 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 7.90893 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. Point Number 72 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 12:51:56 2018, MaxMem= 3087007744 cpu: 2.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.811481 -0.301864 -1.120812 2 6 0 1.762982 -0.440028 0.691050 3 6 0 2.957834 -0.530981 1.413338 4 6 0 0.553364 -0.473543 1.383004 5 6 0 2.935902 -0.633238 2.796739 6 6 0 0.539516 -0.562072 2.766756 7 6 0 1.726727 -0.638236 3.477781 8 8 0 -0.503164 -0.478570 -1.263961 9 14 0 -1.830382 0.374925 -1.388911 10 1 0 1.269190 0.870788 -1.620916 11 6 0 1.673466 -1.881640 -2.027481 12 6 0 3.597695 -0.081772 -1.558455 13 6 0 -2.522896 0.951724 0.266123 14 6 0 -3.480952 0.217735 0.971637 15 6 0 -2.005186 2.095156 0.882878 16 6 0 -3.895448 0.599821 2.242433 17 6 0 -2.412291 2.485654 2.152102 18 6 0 -3.357674 1.733704 2.837297 19 1 0 -3.911506 -0.665748 0.513424 20 1 0 -1.264557 2.690331 0.357998 21 1 0 -4.640034 0.015049 2.769169 22 1 0 -1.992871 3.374758 2.607389 23 1 0 -3.677921 2.033603 3.827603 24 1 0 3.589564 0.518065 -2.473401 25 1 0 4.181131 0.472387 -0.826873 26 6 0 3.016749 -2.142449 -2.716166 27 6 0 4.118803 -1.481965 -1.883588 28 1 0 1.712955 -0.706057 4.558217 29 1 0 3.916719 -0.528941 0.915488 30 1 0 -0.367108 -0.438919 0.824826 31 1 0 3.185056 -3.211548 -2.842784 32 1 0 3.004652 -1.692598 -3.711500 33 1 0 4.280839 -2.052746 -0.964552 34 1 0 1.442477 -2.625515 -1.262408 35 1 0 0.816763 -1.827209 -2.689757 36 1 0 3.869118 -0.703713 3.340316 37 1 0 -0.412372 -0.569082 3.282331 38 1 0 5.066899 -1.448274 -2.420468 39 8 0 -1.530328 1.747514 -2.277043 40 1 0 -2.302318 2.281485 -2.478342 41 8 0 -3.118133 -0.415408 -2.074781 42 1 0 -2.886341 -1.150194 -2.646575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.817769 0.000000 3 C 2.790794 1.399158 0.000000 4 C 2.807388 1.393951 2.405347 0.000000 5 C 4.089173 2.418057 1.387349 2.775003 0.000000 6 C 4.098633 2.412534 2.771456 1.386650 2.397630 7 C 4.611658 2.794006 2.406045 2.406657 1.387785 8 O 2.325789 2.993153 4.375977 2.850035 5.323568 9 Si 3.713904 4.231152 5.621412 3.753086 6.422891 10 H 1.385387 2.703193 3.744752 3.367962 4.955371 11 C 1.826688 3.078420 3.913198 3.856006 5.140560 12 C 1.852170 2.924858 3.072908 4.251308 4.439572 13 C 4.720370 4.526178 5.792488 3.569619 6.222106 14 C 5.714733 5.292468 6.497202 4.113732 6.725412 15 C 4.932284 4.545661 5.639995 3.659851 5.959978 16 C 6.685319 5.958682 6.995254 4.656463 6.963837 17 C 6.026813 5.303507 6.203555 4.259514 6.224645 18 C 6.821314 5.962600 6.858724 4.720500 6.724073 19 H 5.962862 5.681752 6.929346 4.552821 7.218143 20 H 4.538956 4.367615 5.414718 3.790194 5.885357 21 H 7.540187 6.747168 7.737184 5.397365 7.603673 22 H 6.472259 5.686069 6.417946 4.774081 6.355525 23 H 7.750790 6.749832 7.512590 5.492323 7.205371 24 H 2.379782 3.777313 4.075085 5.007360 5.433889 25 H 2.510200 2.997338 2.742580 4.351900 3.987927 26 C 2.717642 4.009899 4.433181 5.065245 5.716326 27 C 2.701518 3.642018 3.622422 4.939626 4.901537 28 H 5.694247 3.876629 3.386834 3.388317 2.145625 29 H 2.937705 2.167225 1.080426 3.396145 2.124143 30 H 2.924131 2.134286 3.377878 1.077047 3.851763 31 H 3.649405 4.710796 5.035041 5.681528 6.205963 32 H 3.173242 4.742692 5.255046 5.783501 6.594252 33 H 3.031127 3.417818 3.117766 4.679633 4.239241 34 H 2.357025 2.948742 3.720617 3.524162 4.761950 35 H 2.403691 3.774846 4.806223 4.299904 6.001497 36 H 4.929200 3.394694 2.138579 3.857237 1.082282 37 H 4.940101 3.385787 3.853943 2.132889 3.383911 38 H 3.687968 4.649083 4.470755 5.982349 5.694268 39 O 4.087115 4.943764 6.241317 4.761387 7.166481 40 H 5.043800 5.829094 7.122101 5.536704 7.985051 41 O 5.022354 5.610321 7.006975 5.043763 7.773706 42 H 5.011701 5.767172 7.142877 5.341061 7.987204 6 7 8 9 10 6 C 0.000000 7 C 1.385939 0.000000 8 O 4.164233 5.242330 0.000000 9 Si 4.874829 6.112628 1.582901 0.000000 10 H 4.673027 5.336966 2.255975 3.147547 0.000000 11 C 5.100178 5.644184 2.699867 4.216255 2.811511 12 C 5.318891 5.401282 4.130522 5.449893 2.516586 13 C 4.233570 5.558959 2.909677 1.884519 4.236435 14 C 4.471545 5.842377 3.788134 2.884663 5.450840 15 C 4.133445 5.303973 3.672744 2.854956 4.299953 16 C 4.614522 5.887930 4.996531 4.183508 6.455414 17 C 4.287143 5.352343 4.909264 4.163241 5.513325 18 C 4.523678 5.646898 5.464678 4.694650 6.482913 19 H 4.989975 6.370075 3.848497 3.005488 5.809988 20 H 4.431131 5.455290 3.640385 2.955158 3.694146 21 H 5.211603 6.439298 5.798576 5.031231 7.411076 22 H 4.683697 5.540498 5.661689 4.999582 5.898260 23 H 5.064553 6.039149 6.504931 5.777252 7.450665 24 H 6.158631 6.342220 4.382516 5.529233 2.497054 25 H 5.219735 5.078151 4.799789 6.038515 3.044442 26 C 6.220668 6.503214 4.155379 5.620805 3.651456 27 C 5.939967 5.931120 4.770044 6.251843 3.704692 28 H 2.146397 1.082650 6.233834 7.006575 6.392578 29 H 3.851466 3.372440 4.928275 6.257507 3.924538 30 H 2.146678 3.385564 2.093589 2.775634 3.220940 31 H 6.744297 6.978410 4.854360 6.334915 4.672149 32 H 7.023019 7.377706 4.446244 5.748619 3.735414 33 H 5.490197 5.315886 5.045231 6.589437 4.248281 34 H 4.615983 5.147764 2.897394 4.441874 3.518905 35 H 5.608117 6.346671 2.365148 3.680892 2.937056 36 H 3.381609 2.147795 6.353495 7.484206 5.818290 37 H 1.082570 2.149123 4.548099 4.972163 5.379843 38 H 6.941890 6.826584 5.770912 7.208373 4.521054 39 O 5.921009 7.029809 2.652706 1.662170 3.006069 40 H 6.608547 7.761016 3.511350 2.246009 3.934579 41 O 6.069628 7.372467 2.738519 1.659321 4.594442 42 H 6.433237 7.684416 2.835884 2.241151 4.733369 11 12 13 14 15 11 C 0.000000 12 C 2.676223 0.000000 13 C 5.558599 6.469840 0.000000 14 C 6.322191 7.523185 1.397984 0.000000 15 C 6.149599 6.487788 1.398516 2.389659 0.000000 16 C 7.443293 8.429621 2.431776 1.390223 2.767220 17 C 7.296271 7.515307 2.433535 2.771099 1.388940 18 C 7.877128 8.425897 2.814122 2.407082 2.404086 19 H 6.255118 7.811646 2.146069 1.084379 3.375373 20 H 5.935100 5.915982 2.148165 3.376787 1.085478 21 H 8.152641 9.305798 3.409526 2.148412 3.850631 22 H 7.909094 7.781792 3.410798 3.854460 2.147434 23 H 8.845817 9.296183 3.897266 3.390091 3.387217 24 H 3.103041 1.094073 6.712319 7.870875 6.712157 25 H 3.642978 1.087521 6.809433 7.874452 6.620206 26 C 1.531900 2.433964 7.011107 7.835207 7.492011 27 C 2.481959 1.528989 7.392988 8.294430 7.612645 28 H 6.689916 6.430836 6.254018 6.379155 5.931229 29 H 3.939930 2.534193 6.639479 7.435470 6.477337 30 H 3.792235 4.639746 2.625540 3.185713 3.017979 31 H 2.172160 3.408119 7.718734 8.411031 8.305436 32 H 2.154928 2.753555 7.305321 8.224610 7.781636 33 H 2.820903 2.168904 7.538714 8.315606 7.754494 34 H 1.091807 3.347124 5.554929 6.108615 6.226826 35 H 1.084211 3.472748 5.254809 6.004827 6.009331 36 H 5.917909 4.945547 7.283473 7.777097 6.955581 37 H 5.853857 6.304865 3.983048 3.921042 3.923339 38 H 3.443492 2.183794 8.401354 9.346000 8.572186 39 O 4.847405 5.491746 2.843619 4.086450 3.214256 40 H 5.774230 6.421940 3.057615 4.189343 3.379468 41 O 5.011137 6.743905 2.775462 3.132598 4.036004 42 H 4.659412 6.660950 3.610258 3.913598 4.875015 16 17 18 19 20 16 C 0.000000 17 C 2.400891 0.000000 18 C 1.388796 1.388766 0.000000 19 H 2.142754 3.855417 3.385924 0.000000 20 H 3.852650 2.139625 3.382780 4.277121 0.000000 21 H 1.083428 3.383415 2.145428 2.466297 4.936063 22 H 3.384267 1.083377 2.146766 4.938779 2.461431 23 H 2.148444 2.147900 1.083145 4.280752 4.277122 24 H 8.847100 7.828726 8.828670 8.160183 6.024787 25 H 8.641064 7.510043 8.476476 8.281456 5.998226 26 C 8.937909 8.636773 9.300472 7.785347 7.150932 27 C 9.251276 8.641990 9.408773 8.420080 7.170309 28 H 6.206638 5.744045 5.884325 6.927954 6.167890 29 H 8.004051 7.118522 7.856826 7.839737 6.125368 30 H 3.941798 3.807566 4.208778 3.565274 3.288700 31 H 9.514173 9.420047 9.976279 8.252662 8.054579 32 H 9.397653 9.010155 9.752204 8.169312 7.348267 33 H 9.174558 8.666521 9.334781 8.439354 7.416018 34 H 7.154030 7.255492 7.671494 5.971550 6.181583 35 H 7.240297 7.243699 7.788090 5.828026 5.833427 36 H 7.949404 7.144229 7.643334 8.278337 6.838740 37 H 3.818316 3.822107 3.765061 4.463198 4.461134 38 H 10.308297 9.608458 10.427968 9.477965 8.058242 39 O 5.228447 4.576028 5.431009 4.390962 2.811224 40 H 5.258495 4.636248 5.447005 4.497370 3.047774 41 O 4.502582 5.175028 5.366989 2.718624 4.358873 42 H 5.289920 6.039157 6.213846 3.357268 5.138801 21 22 23 24 25 21 H 0.000000 22 H 4.280337 0.000000 23 H 2.473965 2.475280 0.000000 24 H 9.770560 8.070855 9.737343 0.000000 25 H 9.536960 7.637815 9.266403 1.750169 0.000000 26 C 9.662816 9.158390 10.250801 2.732286 3.429661 27 C 10.030275 9.006065 10.284252 2.151300 2.222617 28 H 6.639364 5.847387 6.091065 7.379958 6.039852 29 H 8.772119 7.281803 8.527930 3.561996 2.026917 30 H 4.716402 4.512734 5.107985 5.239215 4.923927 31 H 10.155637 9.994736 10.913575 3.769627 4.315952 32 H 10.166432 9.517442 10.741482 2.600393 3.793723 33 H 9.889308 9.031943 10.149130 3.059992 2.530848 34 H 7.760356 7.923398 8.592676 3.994819 4.157753 35 H 7.935390 7.938152 8.808180 3.638069 4.480787 36 H 8.558533 7.178720 8.042894 5.947284 4.341200 37 H 4.298566 4.302023 4.211306 7.094070 6.250638 38 H 11.103971 9.918737 11.297510 2.460042 2.648220 39 O 6.175432 5.169095 6.477708 5.269098 6.029071 40 H 6.175599 5.211109 6.458999 6.150118 6.930750 41 O 5.095618 6.128155 6.414761 6.784060 7.458197 42 H 5.810638 6.991253 7.257972 6.689576 7.476178 26 27 28 29 30 26 C 0.000000 27 C 1.530995 0.000000 28 H 7.528595 6.920043 0.000000 29 H 4.074588 2.963768 4.261152 0.000000 30 H 5.185666 5.342926 4.282083 4.285732 0.000000 31 H 1.089648 2.187098 7.951062 4.675074 5.810052 32 H 1.092338 2.151037 8.427928 4.857467 5.789537 33 H 2.161972 1.093926 6.237674 2.447267 5.235429 34 H 2.196610 2.975952 6.134913 3.906498 3.523117 35 H 2.222615 3.416515 7.388727 4.928796 3.959949 36 H 6.283109 5.287456 2.476354 2.431584 4.933905 37 H 7.086348 6.931928 2.482672 4.934023 2.461366 38 H 2.184589 1.090074 7.778295 3.646463 6.409303 39 O 6.000046 6.518974 7.953595 6.711544 3.969277 40 H 6.922443 7.466464 8.634870 7.621876 4.696440 41 O 6.405531 7.317605 8.211002 7.644851 3.997050 42 H 5.986308 7.054379 8.559195 7.704276 4.347767 31 32 33 34 35 31 H 0.000000 32 H 1.759097 0.000000 33 H 2.464005 3.050260 0.000000 34 H 2.424376 3.051028 2.910855 0.000000 35 H 2.747476 2.418458 3.876471 1.751039 0.000000 36 H 6.707302 7.173096 4.530043 5.546799 6.851343 37 H 7.578994 7.864606 6.501038 5.322034 6.225713 38 H 2.613201 2.445265 1.761524 3.982892 4.275485 39 O 6.866382 5.870101 7.066418 5.384277 4.296255 40 H 7.772870 6.743734 8.025899 6.291314 5.162821 41 O 6.938186 6.465181 7.658869 5.132610 4.225492 42 H 6.414790 6.010995 7.417025 4.778196 3.764729 36 37 38 39 40 36 H 0.000000 37 H 4.283998 0.000000 38 H 5.930909 7.957217 0.000000 39 O 8.168063 6.125609 7.331919 0.000000 40 H 8.991930 6.699476 8.259528 0.960008 0.000000 41 O 8.844663 6.003616 8.257182 2.690774 2.846339 42 H 9.037612 6.450593 7.962035 3.220565 3.485084 41 42 41 O 0.000000 42 H 0.959473 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3689294 0.1966362 0.1440363 Leave Link 202 at Thu Mar 1 12:51:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2003.7443907282 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030759199 Hartrees. Nuclear repulsion after empirical dispersion term = 2003.7413148083 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3571 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 396.318 Ang**2 GePol: Cavity volume = 500.079 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152970999 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2003.7260177084 Hartrees. Leave Link 301 at Thu Mar 1 12:51:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44096 LenP2D= 95082. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 12:52:00 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 12:52:00 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000019 -0.000015 Rot= 1.000000 0.000002 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46152672464 Leave Link 401 at Thu Mar 1 12:52:08 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38256123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1998 290. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1922. Iteration 1 A^-1*A deviation from orthogonality is 5.44D-14 for 1295 1268. E= -1478.98892435954 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98892435954 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 2.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.696 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=9.02D-04 OVMax= 1.71D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 E= -1478.98895230594 Delta-E= -0.000027946404 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98895230594 IErMin= 2 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.104D+01 Coeff: -0.374D-01 0.104D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.16D-04 DE=-2.79D-05 OVMax= 6.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.10D+00 E= -1478.98895356498 Delta-E= -0.000001259039 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98895356498 IErMin= 3 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.536D+00 0.520D+00 Coeff: -0.561D-01 0.536D+00 0.520D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=2.30D-04 DE=-1.26D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98895441306 Delta-E= -0.000000848078 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98895441306 IErMin= 4 ErrMin= 8.77D-06 ErrMax= 8.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 9.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01-0.769D-02 0.168D+00 0.850D+00 Coeff: -0.104D-01-0.769D-02 0.168D+00 0.850D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=7.24D-05 DE=-8.48D-07 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 1.16D+00 1.05D+00 1.03D+00 E= -1478.98895449129 Delta-E= -0.000000078229 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98895449129 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.658D-01 0.305D-02 0.354D+00 0.707D+00 Coeff: 0.191D-02-0.658D-01 0.305D-02 0.354D+00 0.707D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=3.34D-05 DE=-7.82D-08 OVMax= 4.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.16D+00 1.11D+00 1.17D+00 9.19D-01 E= -1478.98895450378 Delta-E= -0.000000012492 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98895450378 IErMin= 6 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.254D-01-0.213D-01 0.357D-01 0.281D+00 0.728D+00 Coeff: 0.204D-02-0.254D-01-0.213D-01 0.357D-01 0.281D+00 0.728D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=8.46D-06 DE=-1.25D-08 OVMax= 1.57D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.16D+00 1.12D+00 1.20D+00 1.02D+00 CP: 9.64D-01 E= -1478.98895450515 Delta-E= -0.000000001372 Rises=F Damp=F DIIS: error= 3.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98895450515 IErMin= 7 ErrMin= 3.48D-07 ErrMax= 3.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.135D-02-0.956D-02-0.339D-01 0.245D-01 0.311D+00 Coeff-Com: 0.709D+00 Coeff: 0.581D-03-0.135D-02-0.956D-02-0.339D-01 0.245D-01 0.311D+00 Coeff: 0.709D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=3.30D-06 DE=-1.37D-09 OVMax= 6.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.16D+00 1.12D+00 1.21D+00 1.04D+00 CP: 1.09D+00 9.79D-01 E= -1478.98895450542 Delta-E= -0.000000000273 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98895450542 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-05 0.288D-02-0.128D-02-0.199D-01-0.260D-01 0.432D-01 Coeff-Com: 0.316D+00 0.685D+00 Coeff: 0.215D-05 0.288D-02-0.128D-02-0.199D-01-0.260D-01 0.432D-01 Coeff: 0.316D+00 0.685D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=8.03D-07 DE=-2.73D-10 OVMax= 2.05D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.15D-09 CP: 1.00D+00 1.16D+00 1.12D+00 1.21D+00 1.05D+00 CP: 1.11D+00 1.04D+00 9.61D-01 E= -1478.98895450553 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98895450553 IErMin= 9 ErrMin= 5.95D-08 ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.152D-02 0.416D-03-0.600D-02-0.151D-01-0.142D-01 Coeff-Com: 0.635D-01 0.304D+00 0.666D+00 Coeff: -0.634D-04 0.152D-02 0.416D-03-0.600D-02-0.151D-01-0.142D-01 Coeff: 0.635D-01 0.304D+00 0.666D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.42D-07 DE=-1.07D-10 OVMax= 4.97D-07 Error on total polarization charges = 0.00890 SCF Done: E(RM062X) = -1478.98895451 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0036 KE= 1.473630580413D+03 PE=-7.487496975261D+03 EE= 2.531151422634D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 13:09:21 2018, MaxMem= 3087007744 cpu: 12317.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 13:09:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.66331746D+02 Leave Link 801 at Thu Mar 1 13:09:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 13:09:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 13:09:22 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 13:09:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 13:09:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44096 LenP2D= 95082. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 13:09:44 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 13:09:44 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 13:14:15 2018, MaxMem= 3087007744 cpu: 3242.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 3.03851320D+00-7.95193346D-01 1.45791839D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005303908 0.000984204 -0.001391202 2 6 -0.000994842 0.000057873 -0.000300514 3 6 -0.000680224 0.000073897 -0.000767717 4 6 -0.000545679 -0.000080419 0.000455583 5 6 0.000012370 -0.000002473 -0.000749738 6 6 0.000073120 -0.000130732 0.000454975 7 6 0.000387458 -0.000090779 -0.000097787 8 8 0.002567759 0.000700146 0.000990637 9 14 0.002935719 -0.000262333 0.000899641 10 1 0.000057430 0.000129047 -0.000031716 11 6 -0.000794511 0.000342730 -0.000981593 12 6 -0.001424130 0.000107910 0.000151013 13 6 0.000611560 -0.000186565 0.000082520 14 6 0.000385437 -0.000123300 -0.000151171 15 6 0.000368635 -0.000074103 0.000082849 16 6 0.000030391 0.000004208 -0.000299901 17 6 0.000000677 0.000039715 -0.000077277 18 6 -0.000139767 0.000057516 -0.000253732 19 1 0.000045898 -0.000016057 -0.000013437 20 1 0.000044284 -0.000010151 0.000022208 21 1 -0.000007499 0.000002821 -0.000037492 22 1 -0.000011718 0.000007461 -0.000004697 23 1 -0.000031829 0.000009794 -0.000029792 24 1 -0.000098507 -0.000039429 -0.000019689 25 1 -0.000146982 0.000063315 -0.000008491 26 6 -0.000232900 -0.000097883 0.000363148 27 6 -0.000896468 0.000169588 0.001027044 28 1 0.000077451 -0.000011004 -0.000008891 29 1 -0.000074899 0.000011441 -0.000094335 30 1 -0.000075994 -0.000007011 0.000099818 31 1 -0.000020282 -0.000013767 0.000078930 32 1 0.000060020 -0.000044053 0.000016816 33 1 -0.000130069 0.000032436 0.000105636 34 1 -0.000152109 0.000037083 -0.000102317 35 1 0.000004013 0.000023797 -0.000166227 36 1 0.000024502 0.000001244 -0.000104979 37 1 0.000025525 -0.000016874 0.000072232 38 1 -0.000044083 0.000000737 0.000141887 39 8 0.001434064 -0.000460347 0.000162075 40 1 0.000090178 -0.000027875 0.000010684 41 8 0.002417247 -0.001167421 0.000516674 42 1 0.000152664 0.000005613 -0.000041677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303908 RMS 0.000740300 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 13:14:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 300 Point Number: 72 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.811481 -0.301864 -1.120812 2 6 1.762982 -0.440028 0.691050 3 6 2.957834 -0.530981 1.413338 4 6 0.553364 -0.473543 1.383004 5 6 2.935902 -0.633238 2.796739 6 6 0.539516 -0.562072 2.766756 7 6 1.726727 -0.638236 3.477781 8 8 -0.503164 -0.478570 -1.263961 9 14 -1.830382 0.374925 -1.388911 10 1 1.269190 0.870788 -1.620916 11 6 1.673466 -1.881640 -2.027481 12 6 3.597695 -0.081772 -1.558455 13 6 -2.522896 0.951724 0.266123 14 6 -3.480952 0.217735 0.971637 15 6 -2.005186 2.095156 0.882878 16 6 -3.895448 0.599821 2.242433 17 6 -2.412291 2.485654 2.152102 18 6 -3.357674 1.733704 2.837297 19 1 -3.911506 -0.665748 0.513424 20 1 -1.264557 2.690331 0.357998 21 1 -4.640034 0.015049 2.769169 22 1 -1.992871 3.374758 2.607389 23 1 -3.677921 2.033603 3.827603 24 1 3.589564 0.518065 -2.473401 25 1 4.181131 0.472387 -0.826873 26 6 3.016749 -2.142449 -2.716166 27 6 4.118803 -1.481965 -1.883588 28 1 1.712955 -0.706057 4.558217 29 1 3.916719 -0.528941 0.915488 30 1 -0.367108 -0.438919 0.824826 31 1 3.185056 -3.211548 -2.842784 32 1 3.004652 -1.692598 -3.711500 33 1 4.280839 -2.052746 -0.964552 34 1 1.442477 -2.625515 -1.262408 35 1 0.816763 -1.827209 -2.689757 36 1 3.869118 -0.703713 3.340316 37 1 -0.412372 -0.569082 3.282331 38 1 5.066899 -1.448274 -2.420468 39 8 -1.530328 1.747514 -2.277043 40 1 -2.302318 2.281485 -2.478342 41 8 -3.118133 -0.415408 -2.074781 42 1 -2.886341 -1.150194 -2.646575 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.02045 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. Point Number 73 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 13:14:15 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.806160 -0.300899 -1.122197 2 6 0 1.760401 -0.439880 0.690274 3 6 0 2.956074 -0.530791 1.411352 4 6 0 0.551952 -0.473753 1.384191 5 6 0 2.935932 -0.633243 2.794804 6 6 0 0.539706 -0.562411 2.767937 7 6 0 1.727727 -0.638470 3.477532 8 8 0 -0.498166 -0.477189 -1.262048 9 14 0 -1.827115 0.374640 -1.387914 10 1 0 1.270735 0.875143 -1.622079 11 6 0 1.671417 -1.880769 -2.030003 12 6 0 3.593989 -0.081491 -1.558067 13 6 0 -2.521307 0.951240 0.266336 14 6 0 -3.479947 0.217412 0.971243 15 6 0 -2.004227 2.094962 0.883093 16 6 0 -3.895366 0.599829 2.241654 17 6 0 -2.412288 2.485755 2.151902 18 6 0 -3.358035 1.733849 2.836637 19 1 0 -3.910082 -0.666251 0.512998 20 1 0 -1.263179 2.690022 0.358678 21 1 0 -4.640267 0.015129 2.768011 22 1 0 -1.993233 3.374992 2.607247 23 1 0 -3.678909 2.033905 3.826690 24 1 0 3.586497 0.516871 -2.474044 25 1 0 4.176605 0.474365 -0.827090 26 6 0 3.016145 -2.142702 -2.715224 27 6 0 4.116478 -1.481517 -1.880945 28 1 0 1.715346 -0.706397 4.557977 29 1 0 3.914423 -0.528588 0.912572 30 1 0 -0.369485 -0.439133 0.827874 31 1 0 3.184440 -3.211992 -2.840356 32 1 0 3.006475 -1.693918 -3.711072 33 1 0 4.276847 -2.051749 -0.961262 34 1 0 1.437795 -2.624407 -1.265484 35 1 0 0.816784 -1.826517 -2.694942 36 1 0 3.869906 -0.703675 3.337095 37 1 0 -0.411607 -0.569602 3.284574 38 1 0 5.065567 -1.448230 -2.416133 39 8 0 -1.527552 1.746630 -2.276734 40 1 0 -2.299534 2.280626 -2.478013 41 8 0 -3.113437 -0.417659 -2.073756 42 1 0 -2.881505 -1.150375 -2.648141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.818367 0.000000 3 C 2.791778 1.399233 0.000000 4 C 2.808006 1.393922 2.404952 0.000000 5 C 4.090200 2.418328 1.387386 2.774640 0.000000 6 C 4.099443 2.412840 2.771310 1.386637 2.397424 7 C 4.612766 2.794515 2.406144 2.406585 1.387770 8 O 2.315287 2.985645 4.368262 2.846988 5.317464 9 Si 3.705083 4.225231 5.615567 3.750239 6.418534 10 H 1.385509 2.704817 3.744159 3.372511 4.955499 11 C 1.827090 3.079608 3.913529 3.858707 5.141408 12 C 1.853229 2.923273 3.070221 4.250264 4.436773 13 C 4.714112 4.521943 5.788712 3.567230 6.219743 14 C 5.709122 5.288878 6.494296 4.111502 6.724024 15 C 4.927513 4.542580 5.637218 3.658339 5.958433 16 C 6.680883 5.956129 6.993563 4.654724 6.963697 17 C 6.023327 5.301606 6.202199 4.258495 6.224543 18 C 6.817733 5.960735 6.857697 4.719227 6.724501 19 H 5.956741 5.677768 6.926001 4.550360 7.216345 20 H 4.534252 4.364433 5.411456 3.788911 5.883140 21 H 7.535915 6.744819 7.735823 5.395656 7.603940 22 H 6.469645 5.684875 6.417238 4.773538 6.355926 23 H 7.747823 6.748541 7.512291 5.491296 7.206566 24 H 2.380302 3.776626 4.073246 5.007572 5.432012 25 H 2.511400 2.996043 2.740558 4.350494 3.985496 26 C 2.719198 4.009228 4.430632 5.065851 5.713607 27 C 2.703170 3.639680 3.617960 4.937869 4.896517 28 H 5.695354 3.877137 3.386959 3.388292 2.145685 29 H 2.938861 2.167279 1.080380 3.395828 2.123957 30 H 2.924948 2.134327 3.377602 1.076910 3.851270 31 H 3.650505 4.709335 5.031701 5.681086 6.202155 32 H 3.175458 4.743116 5.253059 5.785775 6.592149 33 H 3.032437 3.414410 3.112403 4.676117 4.232994 34 H 2.356887 2.949783 3.722076 3.525736 4.763936 35 H 2.404143 3.777944 4.808027 4.305745 6.004332 36 H 4.930168 3.394887 2.138565 3.856878 1.082287 37 H 4.940681 3.385977 3.853796 2.132859 3.383777 38 H 3.689766 4.646574 4.465568 5.980367 5.688005 39 O 4.079088 4.939088 6.236307 4.759917 7.162889 40 H 5.035795 5.824282 7.117067 5.534817 7.981437 41 O 5.012138 5.603093 6.999838 5.039407 7.768154 42 H 5.002432 5.761694 7.137276 5.339116 7.983462 6 7 8 9 10 6 C 0.000000 7 C 1.385895 0.000000 8 O 4.162357 5.238723 0.000000 9 Si 4.873499 6.110307 1.583528 0.000000 10 H 4.676880 5.339092 2.255534 3.146746 0.000000 11 C 5.102849 5.646186 2.695715 4.211754 2.814604 12 C 5.317353 5.399113 4.121885 5.442920 2.513316 13 C 4.233077 5.558169 2.910236 1.884387 4.236920 14 C 4.471448 5.842421 3.789602 2.884822 5.452239 15 C 4.133505 5.303795 3.672303 2.854531 4.299909 16 C 4.614936 5.888968 4.997686 4.183555 6.456998 17 C 4.287782 5.353297 4.908967 4.162875 5.513770 18 C 4.524369 5.648329 5.465049 4.694465 6.484060 19 H 4.989603 6.369781 3.850676 3.005940 5.811653 20 H 4.430941 5.454505 3.639124 2.954589 3.692953 21 H 5.212070 6.440649 5.800065 5.031380 7.412993 22 H 4.684521 5.541733 5.660916 4.999102 5.898299 23 H 5.065424 6.041126 6.505226 5.777057 7.451898 24 H 6.158421 6.341222 4.375107 5.523324 2.493383 25 H 5.217869 5.075941 4.790420 6.030681 3.039196 26 C 6.220540 6.501766 4.151630 5.617466 3.653602 27 C 5.937184 5.927068 4.763050 6.246174 3.703932 28 H 2.146417 1.082649 6.230960 7.005090 6.394689 29 H 3.851265 3.372349 4.919609 6.250865 3.922245 30 H 2.146082 3.385073 2.094226 2.774279 3.227990 31 H 6.742985 6.975725 4.850957 6.331603 4.674520 32 H 7.024444 7.377343 4.445296 5.748007 3.738551 33 H 5.485552 5.310204 5.036910 6.582381 4.247363 34 H 4.618103 5.150166 2.891107 4.434964 3.521636 35 H 5.614070 6.351434 2.367058 3.680165 2.942121 36 H 3.381439 2.147768 6.346925 7.479606 5.817367 37 H 1.082572 2.149122 4.548385 4.972665 5.384497 38 H 6.938492 6.821449 5.764543 7.203412 4.519883 39 O 5.920635 7.028308 2.652281 1.661955 3.003077 40 H 6.607884 7.759411 3.511274 2.245948 3.931262 41 O 6.066992 7.369017 2.738988 1.659139 4.593072 42 H 6.433062 7.683159 2.838088 2.241781 4.732507 11 12 13 14 15 11 C 0.000000 12 C 2.675147 0.000000 13 C 5.556292 6.464660 0.000000 14 C 6.320316 7.518466 1.397994 0.000000 15 C 6.148408 6.483536 1.398520 2.389710 0.000000 16 C 7.442411 8.425706 2.431749 1.390237 2.767222 17 C 7.295992 7.511989 2.433512 2.771143 1.388924 18 C 7.876867 8.422561 2.814078 2.407102 2.404066 19 H 6.252603 7.806558 2.146116 1.084373 3.375433 20 H 5.933782 5.911622 2.148203 3.376847 1.085477 21 H 8.151854 9.302004 3.409497 2.148403 3.850627 22 H 7.909283 7.779085 3.410762 3.854496 2.147395 23 H 8.845988 9.293307 3.897219 3.390104 3.387189 24 H 3.100545 1.094123 6.708475 7.867294 6.709466 25 H 3.642749 1.087540 6.803309 7.869105 6.614661 26 C 1.531806 2.433415 7.008962 7.833224 7.490648 27 C 2.481924 1.528829 7.388459 8.290176 7.608820 28 H 6.691978 6.428515 6.254212 6.380373 5.931914 29 H 3.939317 2.531132 6.635220 7.432138 6.474126 30 H 3.796190 4.640017 2.622747 3.182229 3.016135 31 H 2.172111 3.407643 7.716190 8.408517 8.303619 32 H 2.154828 2.753275 7.305684 8.225019 7.782615 33 H 2.821296 2.168961 7.532586 8.309725 7.749113 34 H 1.091818 3.346820 5.550335 6.104349 6.223853 35 H 1.084198 3.471379 5.256231 6.006702 6.011525 36 H 5.918162 4.942252 7.281202 7.775988 6.954131 37 H 5.856866 6.303510 3.984163 3.922449 3.924724 38 H 3.443318 2.183986 8.397247 9.342082 8.568611 39 O 4.842757 5.485316 2.843835 4.086527 3.214507 40 H 5.769434 6.415568 3.057434 4.188985 3.379158 41 O 5.003741 6.735615 2.774984 3.132038 4.035661 42 H 4.652383 6.653030 3.611192 3.915216 4.875596 16 17 18 19 20 16 C 0.000000 17 C 2.400894 0.000000 18 C 1.388788 1.388763 0.000000 19 H 2.142761 3.855455 3.385931 0.000000 20 H 3.852650 2.139586 3.382746 4.277204 0.000000 21 H 1.083422 3.383411 2.145420 2.466279 4.936057 22 H 3.384272 1.083369 2.146778 4.938808 2.461347 23 H 2.148434 2.147885 1.083142 4.280751 4.277072 24 H 8.844375 7.826960 8.826715 8.156035 6.022147 25 H 8.636529 7.505570 8.472308 8.275950 5.992197 26 C 8.936503 8.635937 9.299515 7.782926 7.149595 27 C 9.247565 8.638743 9.405451 8.415539 7.166475 28 H 6.208998 5.745989 5.887020 6.928845 6.167770 29 H 8.002037 7.116845 7.855527 7.835911 6.121586 30 H 3.938280 3.805399 4.205759 3.561819 3.287924 31 H 9.512121 9.418615 9.974647 8.249728 8.052881 32 H 9.398491 9.011499 9.753414 8.169310 7.349268 33 H 9.169220 8.661712 9.329857 8.433200 7.410703 34 H 7.151106 7.253649 7.669536 5.966336 6.178699 35 H 7.243031 7.246689 7.791258 5.829268 5.835235 36 H 7.949752 7.144445 7.644286 8.276782 6.836425 37 H 3.819925 3.823725 3.766693 4.464336 4.462196 38 H 10.304748 9.605285 10.424697 9.473836 8.054671 39 O 5.228529 4.576230 5.431150 4.391019 2.811632 40 H 5.258043 4.635828 5.446549 4.497121 3.047696 41 O 4.502161 5.174709 5.366635 2.718040 4.358654 42 H 5.291618 6.040035 6.215193 3.359338 5.138928 21 22 23 24 25 21 H 0.000000 22 H 4.280340 0.000000 23 H 2.473958 2.475289 0.000000 24 H 9.767832 8.069806 9.735849 0.000000 25 H 9.532727 7.633820 9.262771 1.749997 0.000000 26 C 9.661405 9.157920 10.250094 2.730713 3.429396 27 C 10.026631 9.003228 10.281213 2.150860 2.222543 28 H 6.642168 5.849499 6.094425 7.378815 6.037462 29 H 8.770463 7.280815 8.527435 3.559450 2.025112 30 H 4.712755 4.511128 5.105007 5.240840 4.923446 31 H 10.153528 9.993649 10.912126 3.768322 4.315884 32 H 10.167204 9.519038 10.742852 2.598894 3.793152 33 H 9.884047 9.027606 10.144511 3.059886 2.531660 34 H 7.757518 7.922297 8.591319 3.993140 4.158804 35 H 7.938194 7.941354 8.811685 3.634773 4.480103 36 H 8.559415 7.179456 8.044790 5.944694 4.338465 37 H 4.300037 4.303503 4.212767 7.094149 6.248787 38 H 11.100450 9.915870 11.294421 2.460208 2.647958 39 O 6.175478 5.169303 6.477857 5.263529 6.021422 40 H 6.175134 5.210693 6.458546 6.144608 6.923041 41 O 5.095216 6.127874 6.414451 6.776628 7.449469 42 H 5.812603 6.991929 7.259403 6.681697 7.468127 26 27 28 29 30 26 C 0.000000 27 C 1.530987 0.000000 28 H 7.526919 6.915632 0.000000 29 H 4.071016 2.958485 4.261049 0.000000 30 H 5.188274 5.343045 4.281544 4.285680 0.000000 31 H 1.089662 2.187169 7.948055 4.670974 5.811630 32 H 1.092343 2.150950 8.427300 4.853910 5.794275 33 H 2.161950 1.093938 6.231634 2.441848 5.233540 34 H 2.196582 2.976631 6.137467 3.907694 3.524746 35 H 2.222065 3.416080 7.393709 4.928910 3.967657 36 H 6.279353 5.281456 2.476427 2.431244 4.933417 37 H 7.086727 6.929483 2.482780 4.933824 2.460523 38 H 2.184463 1.090093 7.772548 3.640212 6.409497 39 O 5.997029 6.514036 7.952798 6.705474 3.969543 40 H 6.919432 7.461596 8.634044 7.615840 4.695857 41 O 6.399924 7.310311 8.208556 7.636837 3.993643 42 H 5.980927 7.047696 8.558989 7.697399 4.347274 31 32 33 34 35 31 H 0.000000 32 H 1.759081 0.000000 33 H 2.463841 3.050138 0.000000 34 H 2.424097 3.050814 2.912165 0.000000 35 H 2.747086 2.417612 3.876650 1.750896 0.000000 36 H 6.702418 7.169571 4.523138 5.548703 6.853306 37 H 7.578162 7.866793 6.496575 5.324053 6.232447 38 H 2.613324 2.444809 1.761523 3.983480 4.274692 39 O 6.863561 5.869591 7.060397 5.377906 4.293971 40 H 7.770078 6.743231 8.019900 6.284680 5.160147 41 O 6.932476 6.462427 7.650110 5.122182 4.221065 42 H 6.409594 6.007793 7.409457 4.768739 3.759881 36 37 38 39 40 36 H 0.000000 37 H 4.283933 0.000000 38 H 5.923140 7.954212 0.000000 39 O 8.164044 6.126860 7.327741 0.000000 40 H 8.987965 6.700409 8.255478 0.960011 0.000000 41 O 8.838901 6.002889 8.250782 2.690795 2.847210 42 H 9.033501 6.452504 7.956036 3.219281 3.484165 41 42 41 O 0.000000 42 H 0.959470 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3691547 0.1968369 0.1441755 Leave Link 202 at Thu Mar 1 13:14:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2004.3650241034 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030757587 Hartrees. Nuclear repulsion after empirical dispersion term = 2004.3619483446 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3567 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 396.140 Ang**2 GePol: Cavity volume = 499.892 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152942644 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2004.3466540802 Hartrees. Leave Link 301 at Thu Mar 1 13:14:16 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44104 LenP2D= 95105. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 13:14:19 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 13:14:20 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000019 -0.000015 Rot= 1.000000 0.000003 0.000001 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46135831191 Leave Link 401 at Thu Mar 1 13:14:28 2018, MaxMem= 3087007744 cpu: 99.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38170467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 6.19D-15 for 1159 248. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-14 for 1295 1268. E= -1478.98913887193 DIIS: error= 2.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98913887193 IErMin= 1 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.697 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=9.02D-04 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 E= -1478.98916701118 Delta-E= -0.000028139248 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98916701118 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.104D+01 Coeff: -0.362D-01 0.104D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.24D-04 DE=-2.81D-05 OVMax= 6.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.33D-06 CP: 1.00D+00 1.10D+00 E= -1478.98916824929 Delta-E= -0.000001238111 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98916824929 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-01 0.537D+00 0.519D+00 Coeff: -0.558D-01 0.537D+00 0.519D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.30D-04 DE=-1.24D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.16D+00 9.33D-01 E= -1478.98916910880 Delta-E= -0.000000859510 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98916910880 IErMin= 4 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01-0.369D-02 0.169D+00 0.845D+00 Coeff: -0.106D-01-0.369D-02 0.169D+00 0.845D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=7.31D-05 DE=-8.60D-07 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.54D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.03D+00 E= -1478.98916918525 Delta-E= -0.000000076454 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98916918525 IErMin= 5 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 6.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.634D-01 0.473D-02 0.351D+00 0.706D+00 Coeff: 0.168D-02-0.634D-01 0.473D-02 0.351D+00 0.706D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=3.20D-05 DE=-7.65D-08 OVMax= 4.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.16D+00 1.10D+00 1.16D+00 9.18D-01 E= -1478.98916919736 Delta-E= -0.000000012111 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98916919736 IErMin= 6 ErrMin= 9.60D-07 ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.252D-01-0.203D-01 0.377D-01 0.282D+00 0.724D+00 Coeff: 0.196D-02-0.252D-01-0.203D-01 0.377D-01 0.282D+00 0.724D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.45D-06 DE=-1.21D-08 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.55D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.19D+00 1.01D+00 CP: 9.62D-01 E= -1478.98916919870 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98916919870 IErMin= 7 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.158D-02-0.928D-02-0.325D-01 0.250D-01 0.308D+00 Coeff-Com: 0.710D+00 Coeff: 0.573D-03-0.158D-02-0.928D-02-0.325D-01 0.250D-01 0.308D+00 Coeff: 0.710D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=3.06D-06 DE=-1.34D-09 OVMax= 5.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.16D+00 1.12D+00 1.20D+00 1.04D+00 CP: 1.08D+00 9.80D-01 E= -1478.98916919880 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98916919880 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-05 0.274D-02-0.127D-02-0.195D-01-0.258D-01 0.422D-01 Coeff-Com: 0.316D+00 0.686D+00 Coeff: 0.792D-05 0.274D-02-0.127D-02-0.195D-01-0.258D-01 0.422D-01 Coeff: 0.316D+00 0.686D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=8.03D-07 DE=-9.41D-11 OVMax= 2.00D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 1.00D+00 1.16D+00 1.12D+00 1.20D+00 1.05D+00 CP: 1.10D+00 1.04D+00 9.64D-01 E= -1478.98916919877 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98916919880 IErMin= 9 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-04 0.149D-02 0.408D-03-0.593D-02-0.152D-01-0.147D-01 Coeff-Com: 0.625D-01 0.305D+00 0.667D+00 Coeff: -0.609D-04 0.149D-02 0.408D-03-0.593D-02-0.152D-01-0.147D-01 Coeff: 0.625D-01 0.305D+00 0.667D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=4.26D-07 DE= 3.14D-11 OVMax= 4.88D-07 Error on total polarization charges = 0.00891 SCF Done: E(RM062X) = -1478.98916920 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473627610275D+03 PE=-7.488725814003D+03 EE= 2.531762380449D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 13:31:38 2018, MaxMem= 3087007744 cpu: 12290.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 13:31:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.67864419D+02 Leave Link 801 at Thu Mar 1 13:31:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 13:31:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 13:31:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 13:31:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 13:31:39 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44104 LenP2D= 95105. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 13:32:02 2018, MaxMem= 3087007744 cpu: 264.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 13:32:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 13:36:33 2018, MaxMem= 3087007744 cpu: 3250.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.99623192D+00-7.88046069D-01 1.42869466D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005475183 0.000992795 -0.001419658 2 6 -0.001021972 0.000057438 -0.000305050 3 6 -0.000700177 0.000075228 -0.000783959 4 6 -0.000559906 -0.000083811 0.000470724 5 6 0.000010653 -0.000001379 -0.000766398 6 6 0.000074579 -0.000133989 0.000469502 7 6 0.000396460 -0.000091965 -0.000097842 8 8 0.002651771 0.000740771 0.001004790 9 14 0.003022980 -0.000254473 0.000919139 10 1 0.000057731 0.000131578 -0.000032192 11 6 -0.000811029 0.000337656 -0.000993938 12 6 -0.001472940 0.000112910 0.000151848 13 6 0.000633989 -0.000193488 0.000084469 14 6 0.000401113 -0.000129472 -0.000157789 15 6 0.000381965 -0.000077094 0.000084798 16 6 0.000033668 0.000001737 -0.000311797 17 6 0.000001414 0.000039597 -0.000080809 18 6 -0.000143126 0.000057010 -0.000263700 19 1 0.000047736 -0.000016804 -0.000014000 20 1 0.000045776 -0.000010427 0.000022907 21 1 -0.000007534 0.000002633 -0.000038938 22 1 -0.000012108 0.000007610 -0.000004920 23 1 -0.000032810 0.000009870 -0.000030919 24 1 -0.000102565 -0.000039965 -0.000020262 25 1 -0.000151787 0.000065259 -0.000009075 26 6 -0.000243222 -0.000100473 0.000372885 27 6 -0.000923701 0.000182954 0.001043878 28 1 0.000079370 -0.000011122 -0.000008914 29 1 -0.000077074 0.000011676 -0.000096619 30 1 -0.000078060 -0.000007344 0.000102930 31 1 -0.000020505 -0.000013960 0.000080615 32 1 0.000060059 -0.000044953 0.000017429 33 1 -0.000132590 0.000033888 0.000107218 34 1 -0.000154041 0.000036511 -0.000103738 35 1 0.000003688 0.000022165 -0.000168694 36 1 0.000024950 0.000001477 -0.000107485 37 1 0.000026187 -0.000017325 0.000074365 38 1 -0.000045963 0.000002251 0.000143979 39 8 0.001465292 -0.000466172 0.000161083 40 1 0.000091970 -0.000028429 0.000010821 41 8 0.002497303 -0.001207787 0.000537472 42 1 0.000157638 0.000007418 -0.000044159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005475183 RMS 0.000762434 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 13:36:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 300 Point Number: 73 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.806160 -0.300899 -1.122197 2 6 1.760401 -0.439880 0.690274 3 6 2.956074 -0.530791 1.411352 4 6 0.551952 -0.473753 1.384191 5 6 2.935932 -0.633243 2.794804 6 6 0.539706 -0.562411 2.767937 7 6 1.727727 -0.638470 3.477532 8 8 -0.498166 -0.477189 -1.262048 9 14 -1.827115 0.374640 -1.387914 10 1 1.270735 0.875143 -1.622079 11 6 1.671417 -1.880769 -2.030003 12 6 3.593989 -0.081491 -1.558067 13 6 -2.521307 0.951240 0.266336 14 6 -3.479947 0.217412 0.971243 15 6 -2.004227 2.094962 0.883093 16 6 -3.895366 0.599829 2.241654 17 6 -2.412288 2.485755 2.151902 18 6 -3.358035 1.733849 2.836637 19 1 -3.910082 -0.666251 0.512998 20 1 -1.263179 2.690022 0.358678 21 1 -4.640267 0.015129 2.768011 22 1 -1.993233 3.374992 2.607247 23 1 -3.678909 2.033905 3.826690 24 1 3.586497 0.516871 -2.474044 25 1 4.176605 0.474365 -0.827090 26 6 3.016145 -2.142702 -2.715224 27 6 4.116478 -1.481517 -1.880945 28 1 1.715346 -0.706397 4.557977 29 1 3.914423 -0.528588 0.912572 30 1 -0.369485 -0.439133 0.827874 31 1 3.184440 -3.211992 -2.840356 32 1 3.006475 -1.693918 -3.711072 33 1 4.276847 -2.051749 -0.961262 34 1 1.437795 -2.624407 -1.265484 35 1 0.816784 -1.826517 -2.694942 36 1 3.869906 -0.703675 3.337095 37 1 -0.411607 -0.569602 3.284574 38 1 5.065567 -1.448230 -2.416133 39 8 -1.527552 1.746630 -2.276734 40 1 -2.299534 2.280626 -2.478013 41 8 -3.113437 -0.417659 -2.073756 42 1 -2.881505 -1.150375 -2.648141 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.13196 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. Point Number 74 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 13:36:33 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.800822 -0.299951 -1.123571 2 6 0 1.757825 -0.439738 0.689508 3 6 0 2.954314 -0.530603 1.409381 4 6 0 0.550545 -0.473966 1.385383 5 6 0 2.935958 -0.633246 2.792881 6 6 0 0.539894 -0.562748 2.769120 7 6 0 1.728720 -0.638700 3.477289 8 8 0 -0.493150 -0.475772 -1.260162 9 14 0 -1.823846 0.374371 -1.386924 10 1 0 1.272251 0.879439 -1.623218 11 6 0 1.669383 -1.879934 -2.032485 12 6 0 3.590266 -0.081204 -1.557689 13 6 0 -2.519707 0.950752 0.266548 14 6 0 -3.478932 0.217083 0.970844 15 6 0 -2.003262 2.094766 0.883306 16 6 0 -3.895278 0.599830 2.240866 17 6 0 -2.412283 2.485853 2.151699 18 6 0 -3.358395 1.733989 2.835970 19 1 0 -3.908642 -0.666762 0.512568 20 1 0 -1.261795 2.689713 0.359359 21 1 0 -4.640496 0.015202 2.766841 22 1 0 -1.993596 3.375223 2.607102 23 1 0 -3.679898 2.034202 3.825767 24 1 0 3.583395 0.515693 -2.474685 25 1 0 4.172063 0.476346 -0.827321 26 6 0 3.015530 -2.142954 -2.714284 27 6 0 4.114151 -1.481047 -1.878334 28 1 0 1.717726 -0.706731 4.557742 29 1 0 3.912126 -0.528238 0.909670 30 1 0 -0.371859 -0.439352 0.830930 31 1 0 3.183833 -3.212428 -2.837945 32 1 0 3.008248 -1.695231 -3.710634 33 1 0 4.272891 -2.050737 -0.958018 34 1 0 1.433186 -2.623344 -1.268518 35 1 0 0.816801 -1.825892 -2.700052 36 1 0 3.870684 -0.703632 3.333889 37 1 0 -0.410844 -0.570122 3.286818 38 1 0 5.064213 -1.448142 -2.411856 39 8 0 -1.524795 1.745759 -2.276435 40 1 0 -2.296773 2.279776 -2.477689 41 8 0 -3.108721 -0.419923 -2.072720 42 1 0 -2.876652 -1.150512 -2.649748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.818968 0.000000 3 C 2.792774 1.399306 0.000000 4 C 2.808616 1.393894 2.404556 0.000000 5 C 4.091236 2.418598 1.387423 2.774278 0.000000 6 C 4.100250 2.413147 2.771164 1.386624 2.397219 7 C 4.613877 2.795024 2.406243 2.406514 1.387756 8 O 2.304751 2.978154 4.360559 2.843977 5.311377 9 Si 3.696253 4.219326 5.609733 3.747411 6.414186 10 H 1.385639 2.706420 3.743556 3.377016 4.955609 11 C 1.827498 3.080784 3.913845 3.861394 5.142236 12 C 1.854297 2.921691 3.067556 4.249216 4.433996 13 C 4.707829 4.517703 5.784927 3.564836 6.217369 14 C 5.703481 5.285280 6.491378 4.109266 6.722625 15 C 4.922731 4.539499 5.634436 3.656828 5.956880 16 C 6.676421 5.953569 6.991863 4.652980 6.963546 17 C 6.019829 5.299706 6.200838 4.257477 6.224433 18 C 6.814132 5.958867 6.856662 4.717953 6.724919 19 H 5.950587 5.673773 6.922642 4.547892 7.214533 20 H 4.529547 4.361258 5.408193 3.787633 5.880920 21 H 7.531614 6.742462 7.734451 5.393942 7.604197 22 H 6.467026 5.683683 6.416527 4.772997 6.356322 23 H 7.744838 6.747247 7.511985 5.490267 7.207752 24 H 2.380830 3.775933 4.071419 5.007767 5.430146 25 H 2.512605 2.994750 2.738558 4.349086 3.983091 26 C 2.720762 4.008562 4.428097 5.066453 5.710903 27 C 2.704837 3.637362 3.613535 4.936126 4.891538 28 H 5.696463 3.877645 3.387085 3.388268 2.145746 29 H 2.940032 2.167329 1.080335 3.395509 2.123774 30 H 2.925756 2.134375 3.377329 1.076774 3.850778 31 H 3.651619 4.707891 5.028385 5.680659 6.198373 32 H 3.177669 4.743529 5.251078 5.788020 6.590048 33 H 3.033774 3.411043 3.107094 4.672643 4.226809 34 H 2.356761 2.950829 3.723512 3.527333 4.765897 35 H 2.404597 3.781014 4.809800 4.311539 6.007124 36 H 4.931149 3.395079 2.138552 3.856521 1.082293 37 H 4.941253 3.386170 3.853649 2.132831 3.383643 38 H 3.691577 4.644086 4.460427 5.978398 5.681796 39 O 4.071087 4.934451 6.231330 4.758478 7.159325 40 H 5.027814 5.819507 7.112064 5.532959 7.977849 41 O 5.001889 5.595853 6.992687 5.035039 7.762585 42 H 4.993139 5.756233 7.131689 5.337197 7.979737 6 7 8 9 10 6 C 0.000000 7 C 1.385850 0.000000 8 O 4.160512 5.235140 0.000000 9 Si 4.872182 6.107995 1.584160 0.000000 10 H 4.680693 5.341187 2.255005 3.145909 0.000000 11 C 5.105501 5.648167 2.691599 4.207291 2.817686 12 C 5.315819 5.396958 4.113209 5.435928 2.510044 13 C 4.232576 5.557369 2.910798 1.884252 4.237363 14 C 4.471341 5.842454 3.791085 2.884981 5.453587 15 C 4.133560 5.303610 3.671860 2.854101 4.299845 16 C 4.615342 5.889996 4.998859 4.183601 6.458536 17 C 4.288417 5.354244 4.908675 4.162506 5.514195 18 C 4.525055 5.649751 5.465434 4.694277 6.485175 19 H 4.989220 6.369475 3.852873 3.006393 5.813258 20 H 4.430749 5.453715 3.637851 2.954016 3.691760 21 H 5.212529 6.441990 5.801576 5.031529 7.414857 22 H 4.685343 5.542963 5.660144 4.998617 5.898330 23 H 5.066290 6.043095 6.505537 5.776860 7.453100 24 H 6.158201 6.340224 4.367641 5.517377 2.489717 25 H 5.216011 5.073749 4.781014 6.022830 3.033949 26 C 6.220414 6.500326 4.147868 5.614123 3.655723 27 C 5.934426 5.923050 4.756042 6.240502 3.703157 28 H 2.146437 1.082649 6.228108 7.003611 6.396769 29 H 3.851065 3.372259 4.910945 6.244231 3.919951 30 H 2.145484 3.384581 2.094923 2.772957 3.234988 31 H 6.741692 6.973064 4.847565 6.328305 4.676867 32 H 7.025845 7.376970 4.444286 5.747349 3.741646 33 H 5.480961 5.304583 5.028613 6.575356 4.246441 34 H 4.620233 5.152557 2.884945 4.428158 3.524373 35 H 5.619969 6.356143 2.368982 3.679467 2.947172 36 H 3.381269 2.147740 6.340368 7.475014 5.816431 37 H 1.082574 2.149120 4.548703 4.973178 5.389108 38 H 6.935121 6.816358 5.758140 7.198430 4.518690 39 O 5.920285 7.026830 2.651849 1.661736 3.000112 40 H 6.607241 7.757826 3.511193 2.245884 3.927977 41 O 6.064339 7.365549 2.739449 1.658953 4.591657 42 H 6.432914 7.681926 2.840300 2.242409 4.731582 11 12 13 14 15 11 C 0.000000 12 C 2.674070 0.000000 13 C 5.553991 6.459453 0.000000 14 C 6.318434 7.513721 1.398004 0.000000 15 C 6.147227 6.479264 1.398525 2.389761 0.000000 16 C 7.441520 8.421769 2.431722 1.390251 2.767223 17 C 7.295717 7.508657 2.433488 2.771187 1.388908 18 C 7.876602 8.419207 2.814034 2.407121 2.404047 19 H 6.250076 7.801439 2.146164 1.084366 3.375494 20 H 5.932487 5.907245 2.148241 3.376908 1.085475 21 H 8.151052 9.298187 3.409467 2.148394 3.850622 22 H 7.909479 7.776367 3.410725 3.854532 2.147356 23 H 8.846152 9.290416 3.897172 3.390118 3.387160 24 H 3.098066 1.094174 6.704587 7.863669 6.706736 25 H 3.642510 1.087560 6.797161 7.863736 6.609098 26 C 1.531712 2.432868 7.006799 7.831218 7.489273 27 C 2.481886 1.528669 7.383917 8.285913 7.604987 28 H 6.694015 6.426211 6.254393 6.381577 5.932590 29 H 3.938687 2.528100 6.630950 7.428794 6.470909 30 H 3.800143 4.640280 2.619956 3.178740 3.014295 31 H 2.172064 3.407170 7.713645 8.406001 8.301806 32 H 2.154729 2.752998 7.305990 8.225368 7.783546 33 H 2.821684 2.169018 7.526478 8.303870 7.743756 34 H 1.091830 3.346503 5.545806 6.100137 6.220940 35 H 1.084188 3.470020 5.257637 6.008538 6.013715 36 H 5.918394 4.938986 7.278919 7.774867 6.952671 37 H 5.859858 6.302155 3.985271 3.923849 3.926104 38 H 3.443143 2.184179 8.393115 9.338144 8.565015 39 O 4.838175 5.478890 2.844055 4.086602 3.214763 40 H 5.764702 6.409201 3.057261 4.188625 3.378856 41 O 4.996352 6.727289 2.774503 3.131471 4.035318 42 H 4.645375 6.645076 3.612134 3.916854 4.876178 16 17 18 19 20 16 C 0.000000 17 C 2.400897 0.000000 18 C 1.388780 1.388760 0.000000 19 H 2.142767 3.855492 3.385939 0.000000 20 H 3.852650 2.139548 3.382713 4.277289 0.000000 21 H 1.083416 3.383408 2.145412 2.466259 4.936051 22 H 3.384277 1.083361 2.146789 4.938838 2.461261 23 H 2.148423 2.147870 1.083139 4.280750 4.277021 24 H 8.841609 7.825159 8.824724 8.151840 6.019471 25 H 8.631976 7.501086 8.468127 8.270417 5.986152 26 C 8.935080 8.635091 9.298545 7.780481 7.148249 27 C 9.243852 8.635496 9.402130 8.410985 7.162632 28 H 6.211347 5.747923 5.889704 6.929723 6.167642 29 H 8.000011 7.115162 7.854221 7.832068 6.117803 30 H 3.934756 3.803234 4.202737 3.558357 3.287160 31 H 9.510071 9.417190 9.973019 8.246791 8.051188 32 H 9.399273 9.012800 9.754574 8.169244 7.350227 33 H 9.163915 8.656935 9.324967 8.427069 7.405410 34 H 7.148228 7.251856 7.667623 5.961175 6.175880 35 H 7.245721 7.249662 7.794392 5.830464 5.837057 36 H 7.950086 7.144652 7.645227 8.275212 6.834103 37 H 3.821529 3.825341 3.768322 4.465467 4.463257 38 H 10.301188 9.602100 10.421418 9.469685 8.051078 39 O 5.228609 4.576433 5.431291 4.391073 2.812050 40 H 5.257585 4.635412 5.446091 4.496870 3.047634 41 O 4.501732 5.174386 5.366276 2.717447 4.358438 42 H 5.293336 6.040917 6.216553 3.361437 5.139048 21 22 23 24 25 21 H 0.000000 22 H 4.280343 0.000000 23 H 2.473951 2.475298 0.000000 24 H 9.765064 8.068724 9.734321 0.000000 25 H 9.528476 7.629817 9.259128 1.749825 0.000000 26 C 9.659975 9.157444 10.249375 2.729155 3.429130 27 C 10.022986 9.000392 10.278178 2.150421 2.222469 28 H 6.644960 5.851603 6.097775 7.377675 6.035093 29 H 8.768795 7.279824 8.526932 3.556925 2.023337 30 H 4.709101 4.509524 5.102024 5.242446 4.922959 31 H 10.151421 9.992570 10.910683 3.767028 4.315816 32 H 10.167918 9.520595 10.744176 2.597411 3.792585 33 H 9.878823 9.023302 10.139930 3.059779 2.532468 34 H 7.754719 7.921242 8.590001 3.991465 4.159830 35 H 7.940946 7.944546 8.815154 3.631509 4.479420 36 H 8.560283 7.180185 8.046675 5.942123 4.335764 37 H 4.301503 4.304981 4.214225 7.094213 6.246941 38 H 11.096920 9.912994 11.291330 2.460370 2.647704 39 O 6.175521 5.169513 6.478005 5.257943 6.013778 40 H 6.174660 5.210281 6.458089 6.139086 6.915339 41 O 5.094804 6.127591 6.414135 6.769148 7.440708 42 H 5.814592 6.992606 7.260848 6.673762 7.460047 26 27 28 29 30 26 C 0.000000 27 C 1.530981 0.000000 28 H 7.525251 6.911258 0.000000 29 H 4.067461 2.953239 4.260949 0.000000 30 H 5.190877 5.343175 4.281003 4.285630 0.000000 31 H 1.089675 2.187242 7.945073 4.666895 5.813221 32 H 1.092347 2.150864 8.426661 4.850368 5.798979 33 H 2.161927 1.093949 6.225659 2.436475 5.231691 34 H 2.196549 2.977295 6.140007 3.908851 3.526428 35 H 2.221518 3.415649 7.398632 4.928999 3.975328 36 H 6.275615 5.275502 2.476500 2.430909 4.932932 37 H 7.087106 6.927059 2.482886 4.933625 2.459676 38 H 2.184336 1.090113 7.766850 3.634014 6.409695 39 O 5.994027 6.509106 7.952021 6.699435 3.969848 40 H 6.916436 7.456739 8.633234 7.609834 4.695308 41 O 6.394286 7.302989 8.206089 7.628806 3.990235 42 H 5.975527 7.040998 8.558807 7.690526 4.346822 31 32 33 34 35 31 H 0.000000 32 H 1.759063 0.000000 33 H 2.463676 3.050016 0.000000 34 H 2.423816 3.050597 2.913453 0.000000 35 H 2.746696 2.416773 3.876828 1.750757 0.000000 36 H 6.697564 7.166056 4.516296 5.550572 6.855225 37 H 7.577348 7.868951 6.492166 5.326092 6.239124 38 H 2.613443 2.444354 1.761520 3.984052 4.273905 39 O 6.860764 5.869056 7.054414 5.371649 4.291761 40 H 7.767312 6.742706 8.013939 6.278159 5.157547 41 O 6.926752 6.459604 7.641355 5.111823 4.216636 42 H 6.404404 6.004519 7.401913 4.759384 3.755031 36 37 38 39 40 36 H 0.000000 37 H 4.283868 0.000000 38 H 5.915437 7.951229 0.000000 39 O 8.160052 6.128130 7.323548 0.000000 40 H 8.984024 6.701357 8.251413 0.960015 0.000000 41 O 8.833120 6.002145 8.244337 2.690818 2.848092 42 H 9.029406 6.454446 7.950000 3.217960 3.483208 41 42 41 O 0.000000 42 H 0.959468 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3693792 0.1970382 0.1443149 Leave Link 202 at Thu Mar 1 13:36:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2004.9879732540 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030755859 Hartrees. Nuclear repulsion after empirical dispersion term = 2004.9848976681 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3565 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 395.963 Ang**2 GePol: Cavity volume = 499.704 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152914360 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2004.9696062321 Hartrees. Leave Link 301 at Thu Mar 1 13:36:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44117 LenP2D= 95125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 13:36:37 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 13:36:38 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000018 -0.000015 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46119051171 Leave Link 401 at Thu Mar 1 13:36:46 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2066 1799. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 3009 839. E= -1478.98935946017 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98935946017 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.697 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=9.00D-04 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 E= -1478.98938778950 Delta-E= -0.000028329329 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98938778950 IErMin= 2 ErrMin= 3.08D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.104D+01 Coeff: -0.350D-01 0.104D+01 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=3.32D-04 DE=-2.83D-05 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.35D-06 CP: 1.00D+00 1.10D+00 E= -1478.98938900667 Delta-E= -0.000001217165 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98938900667 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.538D+00 0.518D+00 Coeff: -0.555D-01 0.538D+00 0.518D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.29D-04 DE=-1.22D-06 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.15D+00 9.33D-01 E= -1478.98938987750 Delta-E= -0.000000870829 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98938987750 IErMin= 4 ErrMin= 8.44D-06 ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01-0.395D-04 0.170D+00 0.841D+00 Coeff: -0.108D-01-0.395D-04 0.170D+00 0.841D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.83D-07 MaxDP=7.36D-05 DE=-8.71D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.02D+00 E= -1478.98938995244 Delta-E= -0.000000074946 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98938995244 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.612D-01 0.623D-02 0.349D+00 0.704D+00 Coeff: 0.148D-02-0.612D-01 0.623D-02 0.349D+00 0.704D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.38D-07 MaxDP=3.08D-05 DE=-7.49D-08 OVMax= 4.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.16D+00 1.10D+00 1.15D+00 9.17D-01 E= -1478.98938996413 Delta-E= -0.000000011683 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98938996413 IErMin= 6 ErrMin= 9.15D-07 ErrMax= 9.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.249D-01-0.195D-01 0.394D-01 0.283D+00 0.720D+00 Coeff: 0.189D-02-0.249D-01-0.195D-01 0.394D-01 0.283D+00 0.720D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=8.41D-06 DE=-1.17D-08 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.18D+00 1.01D+00 CP: 9.59D-01 E= -1478.98938996541 Delta-E= -0.000000001284 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98938996541 IErMin= 7 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.178D-02-0.903D-02-0.312D-01 0.256D-01 0.305D+00 Coeff-Com: 0.710D+00 Coeff: 0.566D-03-0.178D-02-0.903D-02-0.312D-01 0.256D-01 0.305D+00 Coeff: 0.710D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=2.83D-06 DE=-1.28D-09 OVMax= 5.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.16D+00 1.12D+00 1.19D+00 1.03D+00 CP: 1.08D+00 9.80D-01 E= -1478.98938996566 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98938996566 IErMin= 8 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04 0.261D-02-0.126D-02-0.191D-01-0.256D-01 0.413D-01 Coeff-Com: 0.316D+00 0.686D+00 Coeff: 0.131D-04 0.261D-02-0.126D-02-0.191D-01-0.256D-01 0.413D-01 Coeff: 0.316D+00 0.686D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=8.00D-07 DE=-2.51D-10 OVMax= 1.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.84D-09 CP: 1.00D+00 1.16D+00 1.12D+00 1.19D+00 1.04D+00 CP: 1.10D+00 1.04D+00 9.66D-01 E= -1478.98938996575 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98938996575 IErMin= 9 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.145D-02 0.400D-03-0.586D-02-0.152D-01-0.152D-01 Coeff-Com: 0.616D-01 0.305D+00 0.668D+00 Coeff: -0.586D-04 0.145D-02 0.400D-03-0.586D-02-0.152D-01-0.152D-01 Coeff: 0.616D-01 0.305D+00 0.668D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=4.09D-07 DE=-8.23D-11 OVMax= 4.80D-07 Error on total polarization charges = 0.00892 SCF Done: E(RM062X) = -1478.98938997 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473624704688D+03 PE=-7.489959104652D+03 EE= 2.532375403766D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Thu Mar 1 13:53:58 2018, MaxMem= 3087007744 cpu: 12318.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 13:53:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.69585220D+02 Leave Link 801 at Thu Mar 1 13:53:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 13:53:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 13:53:59 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 13:54:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 13:54:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44117 LenP2D= 95125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 13:54:23 2018, MaxMem= 3087007744 cpu: 263.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 13:54:23 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 13:58:54 2018, MaxMem= 3087007744 cpu: 3246.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.95362922D+00-7.80830587D-01 1.40012421D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005641917 0.001001155 -0.001446337 2 6 -0.001048399 0.000056752 -0.000309295 3 6 -0.000719761 0.000076430 -0.000799541 4 6 -0.000573919 -0.000087472 0.000485535 5 6 0.000008975 -0.000000263 -0.000782600 6 6 0.000075998 -0.000137361 0.000483783 7 6 0.000405225 -0.000093081 -0.000097880 8 8 0.002732724 0.000780452 0.001018109 9 14 0.003107697 -0.000245898 0.000937943 10 1 0.000058158 0.000134053 -0.000032414 11 6 -0.000827603 0.000332661 -0.001005359 12 6 -0.001521025 0.000118073 0.000152219 13 6 0.000656438 -0.000200224 0.000086348 14 6 0.000416877 -0.000135662 -0.000164427 15 6 0.000395377 -0.000079980 0.000086788 16 6 0.000037068 -0.000000807 -0.000323799 17 6 0.000002224 0.000039465 -0.000084389 18 6 -0.000146506 0.000056503 -0.000273772 19 1 0.000049602 -0.000017549 -0.000014576 20 1 0.000047275 -0.000010682 0.000023609 21 1 -0.000007552 0.000002432 -0.000040403 22 1 -0.000012503 0.000007757 -0.000005141 23 1 -0.000033807 0.000009949 -0.000032057 24 1 -0.000106633 -0.000040465 -0.000020861 25 1 -0.000156483 0.000067186 -0.000009721 26 6 -0.000254161 -0.000102931 0.000382583 27 6 -0.000950831 0.000196557 0.001059705 28 1 0.000081258 -0.000011225 -0.000008961 29 1 -0.000079265 0.000011916 -0.000098796 30 1 -0.000080132 -0.000007726 0.000105970 31 1 -0.000020793 -0.000014114 0.000082314 32 1 0.000060009 -0.000045846 0.000018019 33 1 -0.000135005 0.000035355 0.000108655 34 1 -0.000155974 0.000035871 -0.000104997 35 1 0.000003237 0.000020548 -0.000170932 36 1 0.000025370 0.000001723 -0.000109932 37 1 0.000026839 -0.000017787 0.000076450 38 1 -0.000047895 0.000003784 0.000145924 39 8 0.001496571 -0.000471848 0.000159902 40 1 0.000093818 -0.000028937 0.000010954 41 8 0.002576839 -0.001248039 0.000557973 42 1 0.000162584 0.000009276 -0.000046593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641917 RMS 0.000784050 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 13:58:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 300 Point Number: 74 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.800822 -0.299951 -1.123571 2 6 1.757825 -0.439738 0.689508 3 6 2.954314 -0.530603 1.409381 4 6 0.550545 -0.473966 1.385383 5 6 2.935958 -0.633246 2.792881 6 6 0.539894 -0.562748 2.769120 7 6 1.728720 -0.638700 3.477289 8 8 -0.493150 -0.475772 -1.260162 9 14 -1.823846 0.374371 -1.386924 10 1 1.272251 0.879439 -1.623218 11 6 1.669383 -1.879934 -2.032485 12 6 3.590266 -0.081204 -1.557689 13 6 -2.519707 0.950752 0.266548 14 6 -3.478932 0.217083 0.970844 15 6 -2.003262 2.094766 0.883306 16 6 -3.895278 0.599830 2.240866 17 6 -2.412283 2.485853 2.151699 18 6 -3.358395 1.733989 2.835970 19 1 -3.908642 -0.666762 0.512568 20 1 -1.261795 2.689713 0.359359 21 1 -4.640496 0.015202 2.766841 22 1 -1.993596 3.375223 2.607102 23 1 -3.679898 2.034202 3.825767 24 1 3.583395 0.515693 -2.474685 25 1 4.172063 0.476346 -0.827321 26 6 3.015530 -2.142954 -2.714284 27 6 4.114151 -1.481047 -1.878334 28 1 1.717726 -0.706731 4.557742 29 1 3.912126 -0.528238 0.909670 30 1 -0.371859 -0.439352 0.830930 31 1 3.183833 -3.212428 -2.837945 32 1 3.008248 -1.695231 -3.710634 33 1 4.272891 -2.050737 -0.958018 34 1 1.433186 -2.623344 -1.268518 35 1 0.816801 -1.825892 -2.700052 36 1 3.870684 -0.703632 3.333889 37 1 -0.410844 -0.570122 3.286818 38 1 5.064213 -1.448142 -2.411856 39 8 -1.524795 1.745759 -2.276435 40 1 -2.296773 2.279776 -2.477689 41 8 -3.108721 -0.419923 -2.072720 42 1 -2.876652 -1.150512 -2.649748 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.24347 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. Point Number 75 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 13:58:55 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.795470 -0.299020 -1.124933 2 6 0 1.755254 -0.439601 0.688753 3 6 0 2.952552 -0.530417 1.407425 4 6 0 0.549140 -0.474182 1.386578 5 6 0 2.935978 -0.633246 2.790969 6 6 0 0.540080 -0.563085 2.770307 7 6 0 1.729709 -0.638927 3.477053 8 8 0 -0.488121 -0.474321 -1.258302 9 14 0 -1.820577 0.374119 -1.385940 10 1 0 1.273744 0.883681 -1.624327 11 6 0 1.667363 -1.879134 -2.034928 12 6 0 3.586525 -0.080913 -1.557320 13 6 0 -2.518094 0.950261 0.266759 14 6 0 -3.477904 0.216747 0.970438 15 6 0 -2.002290 2.094568 0.883519 16 6 0 -3.895184 0.599825 2.240070 17 6 0 -2.412276 2.485948 2.151492 18 6 0 -3.358753 1.734125 2.835297 19 1 0 -3.907186 -0.667282 0.512132 20 1 0 -1.260404 2.689405 0.360042 21 1 0 -4.640718 0.015266 2.765661 22 1 0 -1.993961 3.375452 2.606955 23 1 0 -3.680891 2.034493 3.824837 24 1 0 3.580257 0.514533 -2.475326 25 1 0 4.167507 0.478331 -0.827567 26 6 0 3.014905 -2.143206 -2.713346 27 6 0 4.111819 -1.480557 -1.875754 28 1 0 1.720098 -0.707059 4.557512 29 1 0 3.909827 -0.527890 0.906782 30 1 0 -0.374228 -0.439577 0.833994 31 1 0 3.183233 -3.212857 -2.835550 32 1 0 3.009972 -1.696535 -3.710186 33 1 0 4.268969 -2.049708 -0.954820 34 1 0 1.428645 -2.622324 -1.271513 35 1 0 0.816809 -1.825328 -2.705086 36 1 0 3.871454 -0.703582 3.330698 37 1 0 -0.410082 -0.570642 3.289062 38 1 0 5.062834 -1.448012 -2.407637 39 8 0 -1.522053 1.744901 -2.276147 40 1 0 -2.294032 2.278934 -2.477371 41 8 0 -3.103986 -0.422199 -2.071674 42 1 0 -2.871779 -1.150608 -2.651394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.819570 0.000000 3 C 2.793783 1.399378 0.000000 4 C 2.809217 1.393868 2.404160 0.000000 5 C 4.092280 2.418868 1.387459 2.773916 0.000000 6 C 4.101052 2.413455 2.771017 1.386612 2.397014 7 C 4.614990 2.795532 2.406341 2.406443 1.387742 8 O 2.294189 2.970683 4.352870 2.841003 5.305309 9 Si 3.687415 4.213438 5.603913 3.744600 6.409849 10 H 1.385776 2.708000 3.742939 3.381477 4.955697 11 C 1.827912 3.081950 3.914147 3.864067 5.143044 12 C 1.855373 2.920111 3.064912 4.248164 4.431242 13 C 4.701525 4.513458 5.781133 3.562437 6.214984 14 C 5.697812 5.281675 6.488450 4.107024 6.721213 15 C 4.917938 4.536418 5.631651 3.655317 5.955319 16 C 6.671934 5.951004 6.990153 4.651232 6.963384 17 C 6.016322 5.297807 6.199474 4.256460 6.224317 18 C 6.810514 5.956996 6.855621 4.716676 6.725329 19 H 5.944399 5.669768 6.919270 4.545414 7.212708 20 H 4.524842 4.358088 5.404930 3.786359 5.878694 21 H 7.527284 6.740098 7.733067 5.392222 7.604442 22 H 6.464403 5.682495 6.415814 4.772459 6.356714 23 H 7.741836 6.745950 7.511672 5.489237 7.208930 24 H 2.381364 3.775235 4.069605 5.007946 5.428292 25 H 2.513815 2.993458 2.736582 4.347677 3.980713 26 C 2.722334 4.007900 4.425577 5.067051 5.708213 27 C 2.706517 3.635062 3.609145 4.934397 4.886598 28 H 5.697575 3.878153 3.387210 3.388244 2.145807 29 H 2.941216 2.167375 1.080290 3.395189 2.123593 30 H 2.926557 2.134430 3.377062 1.076641 3.850289 31 H 3.652745 4.706461 5.025091 5.680242 6.194614 32 H 3.179875 4.743929 5.249103 5.790237 6.587950 33 H 3.035135 3.407717 3.101838 4.669213 4.220683 34 H 2.356647 2.951879 3.724927 3.528950 4.767834 35 H 2.405053 3.784053 4.811543 4.317286 6.009872 36 H 4.932142 3.395271 2.138538 3.856163 1.082298 37 H 4.941820 3.386364 3.853503 2.132805 3.383509 38 H 3.693398 4.641617 4.455331 5.976441 5.675638 39 O 4.063110 4.929850 6.226384 4.757071 7.155787 40 H 5.019856 5.814765 7.107091 5.531128 7.974284 41 O 4.991609 5.588603 6.985521 5.030660 7.756997 42 H 4.983824 5.750787 7.126113 5.335303 7.976028 6 7 8 9 10 6 C 0.000000 7 C 1.385806 0.000000 8 O 4.158697 5.231581 0.000000 9 Si 4.870877 6.105693 1.584797 0.000000 10 H 4.684464 5.343249 2.254398 3.145043 0.000000 11 C 5.108134 5.650126 2.687519 4.202863 2.820758 12 C 5.314289 5.394817 4.104500 5.428920 2.506769 13 C 4.232067 5.556557 2.911363 1.884114 4.237767 14 C 4.471226 5.842476 3.792580 2.885138 5.454884 15 C 4.133611 5.303417 3.671416 2.853666 4.299760 16 C 4.615742 5.891014 5.000047 4.183645 6.460027 17 C 4.289049 5.355184 4.908387 4.162133 5.514599 18 C 4.525737 5.651165 5.465831 4.694086 6.486256 19 H 4.988826 6.369156 3.855085 3.006848 5.814806 20 H 4.430554 5.452919 3.636568 2.953438 3.690564 21 H 5.212982 6.443321 5.803106 5.031676 7.416670 22 H 4.686163 5.544189 5.659375 4.998127 5.898352 23 H 5.067153 6.045058 6.505861 5.776660 7.454271 24 H 6.157970 6.339227 4.360124 5.511395 2.486056 25 H 5.214161 5.071575 4.771578 6.014964 3.028697 26 C 6.220289 6.498894 4.144094 5.610776 3.657820 27 C 5.931691 5.919064 4.749021 6.234826 3.702365 28 H 2.146456 1.082649 6.225278 7.002139 6.398814 29 H 3.850865 3.372171 4.902285 6.237606 3.917650 30 H 2.144883 3.384088 2.095681 2.771666 3.241938 31 H 6.740414 6.970423 4.844185 6.325020 4.679192 32 H 7.027224 7.376585 4.443219 5.746645 3.744705 33 H 5.476425 5.299022 5.020343 6.568361 4.245513 34 H 4.622372 5.154937 2.878903 4.421448 3.527115 35 H 5.625812 6.360799 2.370917 3.678793 2.952213 36 H 3.381099 2.147713 6.333828 7.470430 5.815477 37 H 1.082576 2.149118 4.549053 4.973702 5.393673 38 H 6.931775 6.811308 5.751708 7.193426 4.517474 39 O 5.919956 7.025375 2.651409 1.661513 2.997173 40 H 6.606617 7.756259 3.511105 2.245818 3.924721 41 O 6.061670 7.362061 2.739898 1.658763 4.590203 42 H 6.432791 7.680714 2.842516 2.243032 4.730598 11 12 13 14 15 11 C 0.000000 12 C 2.672993 0.000000 13 C 5.551692 6.454220 0.000000 14 C 6.316543 7.508949 1.398014 0.000000 15 C 6.146055 6.474972 1.398529 2.389813 0.000000 16 C 7.440616 8.417811 2.431695 1.390265 2.767225 17 C 7.295444 7.505310 2.433464 2.771231 1.388893 18 C 7.876329 8.415838 2.813989 2.407141 2.404028 19 H 6.247535 7.796292 2.146213 1.084359 3.375555 20 H 5.931210 5.902852 2.148280 3.376970 1.085474 21 H 8.150233 9.294350 3.409437 2.148384 3.850618 22 H 7.909680 7.773639 3.410687 3.854568 2.147316 23 H 8.846307 9.287512 3.897124 3.390132 3.387132 24 H 3.095602 1.094226 6.700654 7.860000 6.703967 25 H 3.642263 1.087582 6.790989 7.858344 6.603517 26 C 1.531618 2.432324 7.004615 7.829190 7.487884 27 C 2.481847 1.528508 7.379361 8.281639 7.601146 28 H 6.696029 6.423922 6.254562 6.382769 5.933255 29 H 3.938040 2.525096 6.626668 7.425437 6.467686 30 H 3.804094 4.640537 2.617167 3.175245 3.012463 31 H 2.172021 3.406698 7.711096 8.403480 8.299993 32 H 2.154630 2.752723 7.306240 8.225657 7.784431 33 H 2.822070 2.169075 7.520391 8.298041 7.738423 34 H 1.091842 3.346177 5.541335 6.095974 6.218082 35 H 1.084181 3.468671 5.259024 6.010334 6.015895 36 H 5.918605 4.935749 7.276623 7.773731 6.951201 37 H 5.862831 6.300803 3.986373 3.925242 3.927481 38 H 3.442964 2.184374 8.388956 9.334186 8.561399 39 O 4.833652 5.472465 2.844278 4.086676 3.215024 40 H 5.760029 6.402837 3.057094 4.188264 3.378562 41 O 4.988966 6.718927 2.774020 3.130897 4.034974 42 H 4.638383 6.637088 3.613082 3.918509 4.876759 16 17 18 19 20 16 C 0.000000 17 C 2.400900 0.000000 18 C 1.388772 1.388757 0.000000 19 H 2.142773 3.855531 3.385946 0.000000 20 H 3.852650 2.139508 3.382679 4.277375 0.000000 21 H 1.083409 3.383404 2.145404 2.466239 4.936045 22 H 3.384281 1.083352 2.146801 4.938868 2.461175 23 H 2.148413 2.147854 1.083136 4.280749 4.276970 24 H 8.838803 7.823322 8.822696 8.147600 6.016758 25 H 8.627407 7.496591 8.463934 8.264859 5.980091 26 C 8.933637 8.634235 9.297561 7.778007 7.146895 27 C 9.240134 8.632247 9.398809 8.406417 7.158781 28 H 6.213684 5.749848 5.892379 6.930585 6.167505 29 H 7.997975 7.113474 7.852906 7.828210 6.114017 30 H 3.931226 3.801071 4.199712 3.554889 3.286407 31 H 9.508020 9.415768 9.971395 8.243844 8.049498 32 H 9.400000 9.014057 9.755687 8.169113 7.351146 33 H 9.158642 8.652189 9.320113 8.420959 7.400136 34 H 7.145391 7.250109 7.665749 5.956062 6.173121 35 H 7.248366 7.252616 7.797491 5.831611 5.838891 36 H 7.950409 7.144851 7.646158 8.273625 6.831773 37 H 3.823128 3.826955 3.769948 4.466588 4.464315 38 H 10.297616 9.598905 10.418132 9.465509 8.047460 39 O 5.228686 4.576640 5.431430 4.391125 2.812479 40 H 5.257123 4.634998 5.445630 4.496619 3.047587 41 O 4.501296 5.174062 5.365911 2.716846 4.358225 42 H 5.295072 6.041803 6.217925 3.363564 5.139161 21 22 23 24 25 21 H 0.000000 22 H 4.280346 0.000000 23 H 2.473944 2.475307 0.000000 24 H 9.762256 8.067610 9.732759 0.000000 25 H 9.524209 7.625808 9.255477 1.749652 0.000000 26 C 9.658524 9.156960 10.248643 2.727609 3.428864 27 C 10.019337 8.997558 10.275146 2.149983 2.222395 28 H 6.647742 5.853700 6.101115 7.376536 6.032748 29 H 8.767114 7.278831 8.526421 3.554422 2.021595 30 H 4.705439 4.507924 5.099038 5.244032 4.922469 31 H 10.149313 9.991497 10.909245 3.765743 4.315745 32 H 10.168575 9.522115 10.745455 2.595945 3.792021 33 H 9.873632 9.019029 10.135388 3.059671 2.533272 34 H 7.751956 7.920231 8.588718 3.989795 4.160831 35 H 7.943643 7.947725 8.818584 3.628276 4.478739 36 H 8.561138 7.180906 8.048549 5.939572 4.333098 37 H 4.302966 4.306460 4.215682 7.094263 6.245102 38 H 11.093382 9.910111 11.288237 2.460528 2.647457 39 O 6.175559 5.169727 6.478151 5.252337 6.006137 40 H 6.174181 5.209872 6.457627 6.133546 6.907642 41 O 5.094382 6.127306 6.413813 6.761620 7.431916 42 H 5.816604 6.993284 7.262306 6.665768 7.451935 26 27 28 29 30 26 C 0.000000 27 C 1.530975 0.000000 28 H 7.523591 6.906920 0.000000 29 H 4.063921 2.948030 4.260851 0.000000 30 H 5.193476 5.343312 4.280461 4.285584 0.000000 31 H 1.089689 2.187314 7.942113 4.662835 5.814823 32 H 1.092351 2.150780 8.426012 4.846841 5.803648 33 H 2.161905 1.093960 6.219747 2.431146 5.229881 34 H 2.196510 2.977945 6.142534 3.909972 3.528157 35 H 2.220977 3.415223 7.403499 4.929066 3.982959 36 H 6.271895 5.269593 2.476574 2.430579 4.932449 37 H 7.087481 6.924655 2.482991 4.933427 2.458825 38 H 2.184209 1.090133 7.761199 3.627867 6.409895 39 O 5.991035 6.504183 7.951261 6.693425 3.970191 40 H 6.913452 7.451888 8.632437 7.603856 4.694793 41 O 6.388617 7.295639 8.203600 7.620758 3.986826 42 H 5.970104 7.034282 8.558645 7.683656 4.346406 31 32 33 34 35 31 H 0.000000 32 H 1.759045 0.000000 33 H 2.463510 3.049893 0.000000 34 H 2.423535 3.050378 2.914725 0.000000 35 H 2.746310 2.415942 3.877007 1.750622 0.000000 36 H 6.692737 7.162553 4.509517 5.552408 6.857103 37 H 7.576548 7.871079 6.487811 5.328148 6.245743 38 H 2.613559 2.443899 1.761516 3.984610 4.273122 39 O 6.857989 5.868492 7.048467 5.365497 4.289615 40 H 7.764567 6.742155 8.008013 6.271742 5.155013 41 O 6.921012 6.456713 7.632602 5.101525 4.212199 42 H 6.399216 6.001173 7.394391 4.750123 3.750175 36 37 38 39 40 36 H 0.000000 37 H 4.283802 0.000000 38 H 5.907796 7.948268 0.000000 39 O 8.156083 6.129417 7.319339 0.000000 40 H 8.980105 6.702320 8.247331 0.960018 0.000000 41 O 8.827320 6.001386 8.237847 2.690844 2.848988 42 H 9.025323 6.456417 7.943926 3.216604 3.482217 41 42 41 O 0.000000 42 H 0.959465 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3696028 0.1972402 0.1444545 Leave Link 202 at Thu Mar 1 13:58:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2005.6133390249 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030754180 Hartrees. Nuclear repulsion after empirical dispersion term = 2005.6102636069 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3563 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.55D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.95% GePol: Cavity surface area = 395.788 Ang**2 GePol: Cavity volume = 499.516 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152886120 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2005.5949749949 Hartrees. Leave Link 301 at Thu Mar 1 13:58:56 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44126 LenP2D= 95148. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 13:58:58 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 13:58:59 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000018 -0.000015 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46102383970 Leave Link 401 at Thu Mar 1 13:59:07 2018, MaxMem= 3087007744 cpu: 96.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38084907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 6.78D-15 for 1301 45. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1812. Iteration 1 A^-1*A deviation from orthogonality is 6.52D-14 for 1295 1268. E= -1478.98958597652 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98958597652 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.42D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.698 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=9.21D-04 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -1478.98961449879 Delta-E= -0.000028522269 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98961449879 IErMin= 2 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.103D+01 Coeff: -0.338D-01 0.103D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=3.40D-04 DE=-2.85D-05 OVMax= 5.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 1.10D+00 E= -1478.98961569578 Delta-E= -0.000001196988 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98961569578 IErMin= 3 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.539D+00 0.516D+00 Coeff: -0.552D-01 0.539D+00 0.516D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.29D-04 DE=-1.20D-06 OVMax= 2.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.15D+00 9.34D-01 E= -1478.98961657858 Delta-E= -0.000000882799 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98961657858 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.323D-02 0.170D+00 0.837D+00 Coeff: -0.109D-01 0.323D-02 0.170D+00 0.837D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=7.39D-05 DE=-8.83D-07 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.46D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.01D+00 E= -1478.98961665213 Delta-E= -0.000000073551 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98961665213 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.592D-01 0.753D-02 0.347D+00 0.704D+00 Coeff: 0.130D-02-0.592D-01 0.753D-02 0.347D+00 0.704D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=2.96D-05 DE=-7.36D-08 OVMax= 4.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.16D+00 1.10D+00 1.14D+00 9.15D-01 E= -1478.98961666347 Delta-E= -0.000000011345 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98961666347 IErMin= 6 ErrMin= 8.71D-07 ErrMax= 8.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.247D-01-0.187D-01 0.409D-01 0.284D+00 0.717D+00 Coeff: 0.183D-02-0.247D-01-0.187D-01 0.409D-01 0.284D+00 0.717D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=8.34D-06 DE=-1.13D-08 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.35D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.16D+00 1.01D+00 CP: 9.57D-01 E= -1478.98961666497 Delta-E= -0.000000001498 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98961666497 IErMin= 7 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.195D-02-0.879D-02-0.300D-01 0.262D-01 0.303D+00 Coeff-Com: 0.711D+00 Coeff: 0.558D-03-0.195D-02-0.879D-02-0.300D-01 0.262D-01 0.303D+00 Coeff: 0.711D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=2.62D-06 DE=-1.50D-09 OVMax= 5.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.17D+00 1.03D+00 CP: 1.08D+00 9.79D-01 E= -1478.98961666510 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98961666510 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04 0.249D-02-0.126D-02-0.188D-01-0.254D-01 0.406D-01 Coeff-Com: 0.316D+00 0.687D+00 Coeff: 0.178D-04 0.249D-02-0.126D-02-0.188D-01-0.254D-01 0.406D-01 Coeff: 0.316D+00 0.687D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=7.95D-07 DE=-1.33D-10 OVMax= 1.86D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 1.00D+00 1.16D+00 1.11D+00 1.18D+00 1.04D+00 CP: 1.10D+00 1.04D+00 9.68D-01 E= -1478.98961666499 Delta-E= 0.000000000117 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.98961666510 IErMin= 9 ErrMin= 5.88D-08 ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.142D-02 0.392D-03-0.580D-02-0.152D-01-0.156D-01 Coeff-Com: 0.607D-01 0.305D+00 0.669D+00 Coeff: -0.564D-04 0.142D-02 0.392D-03-0.580D-02-0.152D-01-0.156D-01 Coeff: 0.607D-01 0.305D+00 0.669D+00 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=3.94D-07 DE= 1.17D-10 OVMax= 4.72D-07 Error on total polarization charges = 0.00892 SCF Done: E(RM062X) = -1478.98961666 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0036 KE= 1.473621871677D+03 PE=-7.491197063004D+03 EE= 2.532990599667D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Thu Mar 1 14:16:26 2018, MaxMem= 3087007744 cpu: 12399.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 14:16:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.71430309D+02 Leave Link 801 at Thu Mar 1 14:16:29 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 14:16:31 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 14:16:32 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 14:16:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 14:16:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44126 LenP2D= 95148. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 14:16:54 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 14:16:54 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 14:21:27 2018, MaxMem= 3087007744 cpu: 3253.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.91072662D+00-7.73543335D-01 1.37218104D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005803531 0.001009632 -0.001470891 2 6 -0.001074118 0.000055811 -0.000313174 3 6 -0.000739028 0.000077514 -0.000814488 4 6 -0.000587559 -0.000091434 0.000499965 5 6 0.000007236 0.000000899 -0.000798224 6 6 0.000077401 -0.000140837 0.000497691 7 6 0.000413735 -0.000094140 -0.000097916 8 8 0.002810374 0.000819104 0.001030490 9 14 0.003189965 -0.000236459 0.000956035 10 1 0.000058335 0.000135981 -0.000032241 11 6 -0.000844288 0.000327722 -0.001015607 12 6 -0.001568353 0.000123482 0.000152162 13 6 0.000678810 -0.000206745 0.000088147 14 6 0.000432840 -0.000141832 -0.000171127 15 6 0.000408835 -0.000082755 0.000088765 16 6 0.000040578 -0.000003415 -0.000335860 17 6 0.000003091 0.000039344 -0.000087943 18 6 -0.000149878 0.000055980 -0.000283942 19 1 0.000051486 -0.000018292 -0.000015163 20 1 0.000048758 -0.000010928 0.000024311 21 1 -0.000007557 0.000002223 -0.000041878 22 1 -0.000012895 0.000007900 -0.000005359 23 1 -0.000034812 0.000010028 -0.000033212 24 1 -0.000110690 -0.000040948 -0.000021478 25 1 -0.000161094 0.000069094 -0.000010407 26 6 -0.000265750 -0.000105283 0.000392118 27 6 -0.000977703 0.000210243 0.001074352 28 1 0.000083103 -0.000011314 -0.000009026 29 1 -0.000081409 0.000012173 -0.000100879 30 1 -0.000082101 -0.000008146 0.000108978 31 1 -0.000021115 -0.000014276 0.000083991 32 1 0.000059908 -0.000046777 0.000018632 33 1 -0.000137304 0.000036798 0.000109943 34 1 -0.000157831 0.000035302 -0.000106228 35 1 0.000002723 0.000018935 -0.000173112 36 1 0.000025784 0.000001967 -0.000112239 37 1 0.000027479 -0.000018268 0.000078497 38 1 -0.000049845 0.000005336 0.000147664 39 8 0.001527812 -0.000477324 0.000158540 40 1 0.000095714 -0.000029367 0.000011076 41 8 0.002655359 -0.001288026 0.000578049 42 1 0.000167534 0.000011097 -0.000049010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803531 RMS 0.000805078 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 14:21:28 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 300 Point Number: 75 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.795470 -0.299020 -1.124933 2 6 1.755254 -0.439601 0.688753 3 6 2.952552 -0.530417 1.407425 4 6 0.549140 -0.474182 1.386578 5 6 2.935978 -0.633246 2.790969 6 6 0.540080 -0.563085 2.770307 7 6 1.729709 -0.638927 3.477053 8 8 -0.488121 -0.474321 -1.258302 9 14 -1.820577 0.374119 -1.385940 10 1 1.273744 0.883681 -1.624327 11 6 1.667363 -1.879134 -2.034928 12 6 3.586525 -0.080913 -1.557320 13 6 -2.518094 0.950261 0.266759 14 6 -3.477904 0.216747 0.970438 15 6 -2.002290 2.094568 0.883519 16 6 -3.895184 0.599825 2.240070 17 6 -2.412276 2.485948 2.151492 18 6 -3.358753 1.734125 2.835297 19 1 -3.907186 -0.667282 0.512132 20 1 -1.260404 2.689405 0.360042 21 1 -4.640718 0.015266 2.765661 22 1 -1.993961 3.375452 2.606955 23 1 -3.680891 2.034493 3.824837 24 1 3.580257 0.514533 -2.475326 25 1 4.167507 0.478331 -0.827567 26 6 3.014905 -2.143206 -2.713346 27 6 4.111819 -1.480557 -1.875754 28 1 1.720098 -0.707059 4.557512 29 1 3.909827 -0.527890 0.906782 30 1 -0.374228 -0.439577 0.833994 31 1 3.183233 -3.212857 -2.835550 32 1 3.009972 -1.696535 -3.710186 33 1 4.268969 -2.049708 -0.954820 34 1 1.428645 -2.622324 -1.271513 35 1 0.816809 -1.825328 -2.705086 36 1 3.871454 -0.703582 3.330698 37 1 -0.410082 -0.570642 3.289062 38 1 5.062834 -1.448012 -2.407637 39 8 -1.522053 1.744901 -2.276147 40 1 -2.294032 2.278934 -2.477371 41 8 -3.103986 -0.422199 -2.071674 42 1 -2.871779 -1.150608 -2.651394 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.35499 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. Point Number 76 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 14:21:30 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.790104 -0.298104 -1.126282 2 6 0 1.752688 -0.439471 0.688008 3 6 0 2.950790 -0.530233 1.405484 4 6 0 0.547740 -0.474403 1.387777 5 6 0 2.935994 -0.633243 2.789070 6 6 0 0.540265 -0.563422 2.771496 7 6 0 1.730693 -0.639151 3.476822 8 8 0 -0.483081 -0.472840 -1.256467 9 14 0 -1.817307 0.373884 -1.384963 10 1 0 1.275205 0.887867 -1.625401 11 6 0 1.665353 -1.878365 -2.037333 12 6 0 3.582766 -0.080616 -1.556961 13 6 0 -2.516468 0.949767 0.266969 14 6 0 -3.476864 0.216405 0.970027 15 6 0 -2.001310 2.094369 0.883731 16 6 0 -3.895084 0.599814 2.239265 17 6 0 -2.412268 2.486041 2.151282 18 6 0 -3.359110 1.734255 2.834616 19 1 0 -3.905713 -0.667810 0.511690 20 1 0 -1.259006 2.689099 0.360728 21 1 0 -4.640936 0.015323 2.764468 22 1 0 -1.994327 3.375680 2.606805 23 1 0 -3.681888 2.034779 3.823897 24 1 0 3.577084 0.513388 -2.475966 25 1 0 4.162937 0.480320 -0.827828 26 6 0 3.014266 -2.143457 -2.712409 27 6 0 4.109481 -1.480046 -1.873205 28 1 0 1.722461 -0.707381 4.557287 29 1 0 3.907526 -0.527544 0.903908 30 1 0 -0.376595 -0.439809 0.837064 31 1 0 3.182638 -3.213279 -2.833167 32 1 0 3.011647 -1.697835 -3.709731 33 1 0 4.265080 -2.048662 -0.951667 34 1 0 1.424166 -2.621343 -1.274470 35 1 0 0.816809 -1.824822 -2.710049 36 1 0 3.872215 -0.703526 3.327522 37 1 0 -0.409322 -0.571163 3.291306 38 1 0 5.061432 -1.447840 -2.403475 39 8 0 -1.519324 1.744054 -2.275868 40 1 0 -2.291306 2.278103 -2.477057 41 8 0 -3.099231 -0.424488 -2.070618 42 1 0 -2.866885 -1.150663 -2.653074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820174 0.000000 3 C 2.794801 1.399449 0.000000 4 C 2.809812 1.393843 2.403764 0.000000 5 C 4.093331 2.419137 1.387494 2.773555 0.000000 6 C 4.101850 2.413765 2.770871 1.386600 2.396811 7 C 4.616103 2.796040 2.406438 2.406373 1.387728 8 O 2.283605 2.963234 4.345198 2.838066 5.299261 9 Si 3.678573 4.207566 5.598104 3.741807 6.405523 10 H 1.385918 2.709552 3.742306 3.385886 4.955759 11 C 1.828333 3.083103 3.914434 3.866723 5.143833 12 C 1.856455 2.918535 3.062291 4.247109 4.428509 13 C 4.695199 4.509207 5.777329 3.560034 6.212588 14 C 5.692117 5.278061 6.485509 4.104774 6.719789 15 C 4.913136 4.533338 5.628859 3.653807 5.953751 16 C 6.667423 5.948431 6.988432 4.649479 6.963213 17 C 6.012804 5.295908 6.198105 4.255445 6.224195 18 C 6.806879 5.955123 6.854572 4.715399 6.725731 19 H 5.938179 5.665751 6.915882 4.542926 7.210867 20 H 4.520139 4.354924 5.401666 3.785089 5.876463 21 H 7.522928 6.737726 7.731673 5.390497 7.604676 22 H 6.461777 5.681310 6.415101 4.771926 6.357103 23 H 7.738818 6.744652 7.511353 5.488207 7.210101 24 H 2.381903 3.774532 4.067805 5.008110 5.426450 25 H 2.515026 2.992169 2.734630 4.346269 3.978362 26 C 2.723912 4.007241 4.423071 5.067644 5.705536 27 C 2.708208 3.632779 3.604790 4.932680 4.881696 28 H 5.698687 3.878661 3.387334 3.388221 2.145867 29 H 2.942412 2.167417 1.080245 3.394867 2.123413 30 H 2.927353 2.134494 3.376798 1.076511 3.849803 31 H 3.653882 4.705044 5.021817 5.679833 6.190877 32 H 3.182078 4.744319 5.247134 5.792427 6.585855 33 H 3.036519 3.404430 3.096635 4.665824 4.214617 34 H 2.356546 2.952932 3.726321 3.530585 4.769750 35 H 2.405512 3.787064 4.813257 4.322986 6.012579 36 H 4.933146 3.395462 2.138525 3.855807 1.082304 37 H 4.942380 3.386561 3.853356 2.132780 3.383376 38 H 3.695227 4.639166 4.450279 5.974495 5.669531 39 O 4.055154 4.925282 6.221467 4.755691 7.152272 40 H 5.011920 5.810054 7.102143 5.529323 7.970739 41 O 4.981299 5.581340 6.978340 5.026270 7.751393 42 H 4.974485 5.745353 7.120546 5.333429 7.972331 6 7 8 9 10 6 C 0.000000 7 C 1.385763 0.000000 8 O 4.156913 5.228047 0.000000 9 Si 4.869583 6.103400 1.585437 0.000000 10 H 4.688185 5.345272 2.253709 3.144140 0.000000 11 C 5.110748 5.652064 2.683473 4.198468 2.823817 12 C 5.312764 5.392690 4.095760 5.421895 2.503494 13 C 4.231550 5.555735 2.911929 1.883971 4.238122 14 C 4.471102 5.842487 3.794084 2.885292 5.456122 15 C 4.133657 5.303216 3.670971 2.853226 4.299644 16 C 4.616135 5.892023 5.001249 4.183687 6.461463 17 C 4.289678 5.356118 4.908104 4.161756 5.514974 18 C 4.526414 5.652573 5.466239 4.693891 6.487295 19 H 4.988421 6.368822 3.857305 3.007301 5.816287 20 H 4.430358 5.452117 3.635276 2.952856 3.689359 21 H 5.213428 6.444644 5.804651 5.031821 7.418423 22 H 4.686983 5.545410 5.658608 4.997633 5.898358 23 H 5.068014 6.047015 6.506197 5.776457 7.455402 24 H 6.157731 6.338232 4.352558 5.505379 2.482407 25 H 5.212321 5.069422 4.762114 6.007083 3.023444 26 C 6.220162 6.497467 4.140310 5.607425 3.659897 27 C 5.928976 5.915110 4.741989 6.229146 3.701560 28 H 2.146476 1.082648 6.222472 7.000673 6.400819 29 H 3.850666 3.372084 4.893633 6.230988 3.915342 30 H 2.144281 3.383595 2.096498 2.770406 3.248830 31 H 6.739149 6.967800 4.840815 6.321747 4.681496 32 H 7.028580 7.376191 4.442099 5.745899 3.747735 33 H 5.471941 5.293520 5.012101 6.561395 4.244582 34 H 4.624517 5.157307 2.872975 4.414832 3.529858 35 H 5.631602 6.365404 2.372862 3.678141 2.957240 36 H 3.380930 2.147685 6.327304 7.465855 5.814503 37 H 1.082579 2.149116 4.549434 4.974236 5.398185 38 H 6.928454 6.806298 5.745249 7.188400 4.516242 39 O 5.919648 7.023939 2.650961 1.661286 2.994254 40 H 6.606010 7.754709 3.511012 2.245750 3.921489 41 O 6.058986 7.358556 2.740332 1.658569 4.588702 42 H 6.432689 7.679518 2.844728 2.243650 4.729548 11 12 13 14 15 11 C 0.000000 12 C 2.671915 0.000000 13 C 5.549394 6.448959 0.000000 14 C 6.314641 7.504151 1.398024 0.000000 15 C 6.144889 6.470660 1.398533 2.389865 0.000000 16 C 7.439699 8.413831 2.431666 1.390279 2.767227 17 C 7.295171 7.501948 2.433439 2.771276 1.388877 18 C 7.876049 8.412452 2.813943 2.407161 2.404008 19 H 6.244978 7.791113 2.146263 1.084352 3.375618 20 H 5.929950 5.898441 2.148319 3.377033 1.085472 21 H 8.149394 9.290491 3.409406 2.148374 3.850614 22 H 7.909885 7.770901 3.410648 3.854605 2.147276 23 H 8.846451 9.284596 3.897074 3.390146 3.387103 24 H 3.093153 1.094278 6.696678 7.856287 6.701160 25 H 3.642008 1.087604 6.784793 7.852930 6.597919 26 C 1.531524 2.431782 7.002410 7.827136 7.486481 27 C 2.481805 1.528347 7.374791 8.277352 7.597297 28 H 6.698020 6.421650 6.254717 6.383949 5.933911 29 H 3.937379 2.522120 6.622374 7.422066 6.464455 30 H 3.808039 4.640788 2.614381 3.171745 3.010637 31 H 2.171981 3.406227 7.708541 8.400952 8.298179 32 H 2.154533 2.752452 7.306436 8.225888 7.785271 33 H 2.822454 2.169133 7.514323 8.292234 7.733113 34 H 1.091855 3.345841 5.536918 6.091854 6.215276 35 H 1.084178 3.467332 5.260391 6.012088 6.018065 36 H 5.918797 4.932542 7.274314 7.772582 6.949722 37 H 5.865787 6.299452 3.987469 3.926629 3.928856 38 H 3.442784 2.184569 8.384770 9.330206 8.557762 39 O 4.829181 5.466038 2.844505 4.086748 3.215291 40 H 5.755410 6.396472 3.056935 4.187903 3.378276 41 O 4.981579 6.710528 2.773537 3.130316 4.034632 42 H 4.631401 6.629063 3.614036 3.920181 4.877340 16 17 18 19 20 16 C 0.000000 17 C 2.400903 0.000000 18 C 1.388765 1.388754 0.000000 19 H 2.142778 3.855569 3.385952 0.000000 20 H 3.852651 2.139469 3.382644 4.277462 0.000000 21 H 1.083403 3.383401 2.145396 2.466218 4.936040 22 H 3.384286 1.083344 2.146813 4.938898 2.461088 23 H 2.148403 2.147839 1.083133 4.280747 4.276918 24 H 8.835958 7.821452 8.820634 8.143314 6.014010 25 H 8.622821 7.492084 8.459731 8.259275 5.974013 26 C 8.932174 8.633366 9.296562 7.775504 7.145532 27 C 9.236411 8.628995 9.395487 8.401833 7.154920 28 H 6.216011 5.751764 5.895045 6.931433 6.167360 29 H 7.995926 7.111781 7.851584 7.824335 6.110228 30 H 3.927690 3.798911 4.196685 3.551412 3.285667 31 H 9.505966 9.414348 9.969771 8.240887 8.047809 32 H 9.400674 9.015272 9.756755 8.168918 7.352027 33 H 9.153401 8.647473 9.315293 8.414870 7.394883 34 H 7.142591 7.248404 7.663912 5.950989 6.170419 35 H 7.250965 7.255550 7.800553 5.832709 5.840733 36 H 7.950719 7.145040 7.647078 8.272023 6.829436 37 H 3.824724 3.828569 3.771574 4.467702 4.465373 38 H 10.294032 9.595698 10.414838 9.461307 8.043819 39 O 5.228762 4.576849 5.431570 4.391176 2.812919 40 H 5.256658 4.634586 5.445167 4.496368 3.047554 41 O 4.500853 5.173735 5.365541 2.716236 4.358016 42 H 5.296825 6.042692 6.219307 3.365716 5.139266 21 22 23 24 25 21 H 0.000000 22 H 4.280349 0.000000 23 H 2.473937 2.475316 0.000000 24 H 9.759409 8.066468 9.731165 0.000000 25 H 9.519926 7.621793 9.251819 1.749479 0.000000 26 C 9.657051 9.156469 10.247898 2.726077 3.428599 27 C 10.015685 8.994724 10.272118 2.149546 2.222320 28 H 6.650513 5.855791 6.104449 7.375401 6.030424 29 H 8.765420 7.277836 8.525904 3.551940 2.019884 30 H 4.701769 4.506329 5.096049 5.245601 4.921977 31 H 10.147201 9.990428 10.907810 3.764469 4.315674 32 H 10.169178 9.523601 10.746691 2.594494 3.791463 33 H 9.868476 9.014788 10.130884 3.059564 2.534072 34 H 7.749225 7.919260 8.587467 3.988131 4.161811 35 H 7.946285 7.950890 8.821975 3.625071 4.478059 36 H 8.561981 7.181621 8.050414 5.937042 4.330467 37 H 4.304425 4.307940 4.217140 7.094301 6.243271 38 H 11.089834 9.907219 11.285142 2.460683 2.647217 39 O 6.175593 5.169945 6.478297 5.246708 5.998494 40 H 6.173695 5.209465 6.457162 6.127986 6.899944 41 O 5.093952 6.127021 6.413485 6.754043 7.423092 42 H 5.818638 6.993960 7.263775 6.657715 7.443792 26 27 28 29 30 26 C 0.000000 27 C 1.530971 0.000000 28 H 7.521937 6.902615 0.000000 29 H 4.060398 2.942856 4.260754 0.000000 30 H 5.196067 5.343457 4.279917 4.285541 0.000000 31 H 1.089702 2.187387 7.939171 4.658794 5.816431 32 H 1.092354 2.150697 8.425353 4.843329 5.808284 33 H 2.161881 1.093969 6.213897 2.425862 5.228108 34 H 2.196466 2.978584 6.145047 3.911061 3.529930 35 H 2.220440 3.414802 7.408309 4.929112 3.990550 36 H 6.268193 5.263729 2.476646 2.430252 4.931969 37 H 7.087853 6.922271 2.483095 4.933229 2.457972 38 H 2.184081 1.090153 7.755592 3.621771 6.410098 39 O 5.988051 6.499262 7.950516 6.687439 3.970571 40 H 6.910476 7.447040 8.631653 7.597901 4.694312 41 O 6.382915 7.288259 8.201090 7.612692 3.983416 42 H 5.964655 7.027544 8.558499 7.676786 4.346024 31 32 33 34 35 31 H 0.000000 32 H 1.759026 0.000000 33 H 2.463342 3.049768 0.000000 34 H 2.423252 3.050158 2.915983 0.000000 35 H 2.745928 2.415120 3.877188 1.750490 0.000000 36 H 6.687935 7.159062 4.502799 5.554214 6.858942 37 H 7.575759 7.873179 6.483507 5.330218 6.252305 38 H 2.613671 2.443444 1.761508 3.985156 4.272345 39 O 6.855230 5.867901 7.042552 5.359443 4.287529 40 H 7.761840 6.741579 8.002119 6.265422 5.152539 41 O 6.915253 6.453754 7.623849 5.091281 4.207752 42 H 6.394025 5.997755 7.386888 4.740946 3.745309 36 37 38 39 40 36 H 0.000000 37 H 4.283736 0.000000 38 H 5.900218 7.945329 0.000000 39 O 8.152136 6.130723 7.315109 0.000000 40 H 8.976204 6.703297 8.243229 0.960022 0.000000 41 O 8.821499 6.000613 8.231310 2.690875 2.849901 42 H 9.021250 6.458413 7.937810 3.215213 3.481194 41 42 41 O 0.000000 42 H 0.959463 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3698256 0.1974428 0.1445945 Leave Link 202 at Thu Mar 1 14:21:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2006.2412730632 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030752712 Hartrees. Nuclear repulsion after empirical dispersion term = 2006.2381977920 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3561 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 395.614 Ang**2 GePol: Cavity volume = 499.328 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152857900 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2006.2229120021 Hartrees. Leave Link 301 at Thu Mar 1 14:21:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44138 LenP2D= 95177. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 14:21:38 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 14:21:39 2018, MaxMem= 3087007744 cpu: 3.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000018 -0.000015 Rot= 1.000000 0.000003 0.000001 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46085876054 Leave Link 401 at Thu Mar 1 14:21:48 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 38042163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3543. Iteration 1 A*A^-1 deviation from orthogonality is 7.44D-15 for 2082 1812. Iteration 1 A^-1*A deviation from unit magnitude is 2.13D-14 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 5.21D-14 for 1296 1269. E= -1478.98981826278 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.98981826278 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-05 BMatP= 2.44D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.699 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=9.70D-04 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 E= -1478.98984697145 Delta-E= -0.000028708671 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.98984697145 IErMin= 2 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 2.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-01 0.103D+01 Coeff: -0.326D-01 0.103D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.48D-04 DE=-2.87D-05 OVMax= 5.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 1.00D+00 1.09D+00 E= -1478.98984814870 Delta-E= -0.000001177253 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.98984814870 IErMin= 3 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-01 0.539D+00 0.515D+00 Coeff: -0.549D-01 0.539D+00 0.515D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.29D-04 DE=-1.18D-06 OVMax= 2.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.15D+00 9.35D-01 E= -1478.98984904346 Delta-E= -0.000000894758 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.98984904346 IErMin= 4 ErrMin= 8.05D-06 ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.610D-02 0.171D+00 0.834D+00 Coeff: -0.111D-01 0.610D-02 0.171D+00 0.834D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=7.40D-05 DE=-8.95D-07 OVMax= 1.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.01D+00 E= -1478.98984911570 Delta-E= -0.000000072238 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.98984911570 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-09 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.575D-01 0.868D-02 0.345D+00 0.703D+00 Coeff: 0.115D-02-0.575D-01 0.868D-02 0.345D+00 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=2.84D-05 DE=-7.22D-08 OVMax= 3.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.16D+00 1.10D+00 1.13D+00 9.14D-01 E= -1478.98984912684 Delta-E= -0.000000011140 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.98984912684 IErMin= 6 ErrMin= 8.54D-07 ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 9.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.245D-01-0.180D-01 0.422D-01 0.285D+00 0.713D+00 Coeff: 0.177D-02-0.245D-01-0.180D-01 0.422D-01 0.285D+00 0.713D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.24D-06 DE=-1.11D-08 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.15D+00 1.00D+00 CP: 9.54D-01 E= -1478.98984912807 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.98984912807 IErMin= 7 ErrMin= 3.44D-07 ErrMax= 3.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-03-0.210D-02-0.859D-02-0.289D-01 0.268D-01 0.300D+00 Coeff-Com: 0.712D+00 Coeff: 0.550D-03-0.210D-02-0.859D-02-0.289D-01 0.268D-01 0.300D+00 Coeff: 0.712D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=2.58D-06 DE=-1.24D-09 OVMax= 5.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.16D+00 1.11D+00 1.16D+00 1.03D+00 CP: 1.07D+00 9.78D-01 E= -1478.98984912827 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.98984912827 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04 0.239D-02-0.125D-02-0.184D-01-0.252D-01 0.400D-01 Coeff-Com: 0.315D+00 0.687D+00 Coeff: 0.220D-04 0.239D-02-0.125D-02-0.184D-01-0.252D-01 0.400D-01 Coeff: 0.315D+00 0.687D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=7.87D-07 DE=-1.92D-10 OVMax= 1.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.57D-09 CP: 1.00D+00 1.16D+00 1.11D+00 1.17D+00 1.04D+00 CP: 1.09D+00 1.04D+00 9.69D-01 E= -1478.98984912831 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.98984912831 IErMin= 9 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.140D-02 0.383D-03-0.574D-02-0.152D-01-0.159D-01 Coeff-Com: 0.599D-01 0.305D+00 0.670D+00 Coeff: -0.545D-04 0.140D-02 0.383D-03-0.574D-02-0.152D-01-0.159D-01 Coeff: 0.599D-01 0.305D+00 0.670D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=3.79D-07 DE=-4.05D-11 OVMax= 4.63D-07 Error on total polarization charges = 0.00893 SCF Done: E(RM062X) = -1478.98984913 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0036 KE= 1.473619123576D+03 PE=-7.492440011084D+03 EE= 2.533608126378D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Thu Mar 1 14:39:00 2018, MaxMem= 3087007744 cpu: 12314.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 14:39:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.73200058D+02 Leave Link 801 at Thu Mar 1 14:39:00 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 14:39:00 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 14:39:01 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 14:39:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 14:39:01 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44138 LenP2D= 95177. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 14:39:23 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 14:39:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 14:43:54 2018, MaxMem= 3087007744 cpu: 3248.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.86755085D+00-7.66179380D-01 1.34485468D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005959261 0.001016997 -0.001492843 2 6 -0.001098959 0.000054551 -0.000316656 3 6 -0.000757840 0.000078481 -0.000828642 4 6 -0.000600813 -0.000095689 0.000514025 5 6 0.000005444 0.000002082 -0.000813200 6 6 0.000078751 -0.000144430 0.000511206 7 6 0.000421974 -0.000095160 -0.000097899 8 8 0.002884237 0.000856414 0.001041969 9 14 0.003269120 -0.000226240 0.000973327 10 1 0.000058192 0.000138407 -0.000032069 11 6 -0.000861028 0.000322901 -0.001024957 12 6 -0.001614455 0.000129170 0.000151461 13 6 0.000700872 -0.000212904 0.000089939 14 6 0.000448972 -0.000148002 -0.000177856 15 6 0.000422321 -0.000085410 0.000090743 16 6 0.000044216 -0.000006099 -0.000347994 17 6 0.000004006 0.000039224 -0.000091475 18 6 -0.000153233 0.000055453 -0.000294181 19 1 0.000053378 -0.000019035 -0.000015752 20 1 0.000050243 -0.000011148 0.000025011 21 1 -0.000007551 0.000002000 -0.000043352 22 1 -0.000013285 0.000008047 -0.000005566 23 1 -0.000035823 0.000010105 -0.000034376 24 1 -0.000114718 -0.000041380 -0.000022108 25 1 -0.000165550 0.000070987 -0.000011140 26 6 -0.000277824 -0.000107629 0.000401515 27 6 -0.001004314 0.000224080 0.001087693 28 1 0.000084881 -0.000011390 -0.000009068 29 1 -0.000083522 0.000012459 -0.000102828 30 1 -0.000084027 -0.000008527 0.000111931 31 1 -0.000021495 -0.000014408 0.000085672 32 1 0.000059663 -0.000047706 0.000019255 33 1 -0.000139437 0.000038203 0.000111089 34 1 -0.000159612 0.000034717 -0.000107420 35 1 0.000002327 0.000017407 -0.000175003 36 1 0.000026172 0.000002230 -0.000114485 37 1 0.000028108 -0.000018755 0.000080474 38 1 -0.000051827 0.000006935 0.000149195 39 8 0.001558914 -0.000482539 0.000156954 40 1 0.000097622 -0.000029690 0.000011176 41 8 0.002732712 -0.001327593 0.000597618 42 1 0.000172447 0.000012885 -0.000051378 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959261 RMS 0.000825396 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 14:43:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 300 Point Number: 76 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.790104 -0.298104 -1.126282 2 6 1.752688 -0.439471 0.688008 3 6 2.950790 -0.530233 1.405484 4 6 0.547740 -0.474403 1.387777 5 6 2.935994 -0.633243 2.789070 6 6 0.540265 -0.563422 2.771496 7 6 1.730693 -0.639151 3.476822 8 8 -0.483081 -0.472840 -1.256467 9 14 -1.817307 0.373884 -1.384963 10 1 1.275205 0.887867 -1.625401 11 6 1.665353 -1.878365 -2.037333 12 6 3.582766 -0.080616 -1.556961 13 6 -2.516468 0.949767 0.266969 14 6 -3.476864 0.216405 0.970027 15 6 -2.001310 2.094369 0.883731 16 6 -3.895084 0.599814 2.239265 17 6 -2.412268 2.486041 2.151282 18 6 -3.359110 1.734255 2.834616 19 1 -3.905713 -0.667810 0.511690 20 1 -1.259006 2.689099 0.360728 21 1 -4.640936 0.015323 2.764468 22 1 -1.994327 3.375680 2.606805 23 1 -3.681888 2.034779 3.823897 24 1 3.577084 0.513388 -2.475966 25 1 4.162937 0.480320 -0.827828 26 6 3.014266 -2.143457 -2.712409 27 6 4.109481 -1.480046 -1.873205 28 1 1.722461 -0.707381 4.557287 29 1 3.907526 -0.527544 0.903908 30 1 -0.376595 -0.439809 0.837064 31 1 3.182638 -3.213279 -2.833167 32 1 3.011647 -1.697835 -3.709731 33 1 4.265080 -2.048662 -0.951667 34 1 1.424166 -2.621343 -1.274470 35 1 0.816809 -1.824822 -2.710049 36 1 3.872215 -0.703526 3.327522 37 1 -0.409322 -0.571163 3.291306 38 1 5.061432 -1.447840 -2.403475 39 8 -1.519324 1.744054 -2.275868 40 1 -2.291306 2.278103 -2.477057 41 8 -3.099231 -0.424488 -2.070618 42 1 -2.866885 -1.150663 -2.653074 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.46650 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. Point Number 77 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 14:43:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.784727 -0.297203 -1.127619 2 6 0 1.750126 -0.439347 0.687273 3 6 0 2.949026 -0.530051 1.403556 4 6 0 0.546342 -0.474629 1.388980 5 6 0 2.936005 -0.633238 2.787181 6 6 0 0.540448 -0.563759 2.772689 7 6 0 1.731672 -0.639372 3.476597 8 8 0 -0.478035 -0.471329 -1.254655 9 14 0 -1.814037 0.373664 -1.383992 10 1 0 1.276636 0.892002 -1.626436 11 6 0 1.663353 -1.877626 -2.039702 12 6 0 3.578992 -0.080312 -1.556613 13 6 0 -2.514830 0.949271 0.267178 14 6 0 -3.475812 0.216057 0.969610 15 6 0 -2.000322 2.094169 0.883942 16 6 0 -3.894977 0.599797 2.238452 17 6 0 -2.412257 2.486131 2.151069 18 6 0 -3.359466 1.734382 2.833927 19 1 0 -3.904223 -0.668346 0.511243 20 1 0 -1.257600 2.688794 0.361417 21 1 0 -4.641147 0.015372 2.763263 22 1 0 -1.994696 3.375907 2.606654 23 1 0 -3.682889 2.035061 3.822947 24 1 0 3.573875 0.512259 -2.476608 25 1 0 4.158354 0.482314 -0.828105 26 6 0 3.013615 -2.143707 -2.711472 27 6 0 4.107139 -1.479515 -1.870687 28 1 0 1.724817 -0.707698 4.557065 29 1 0 3.905223 -0.527199 0.901048 30 1 0 -0.378958 -0.440046 0.840143 31 1 0 3.182046 -3.213695 -2.830794 32 1 0 3.013275 -1.699130 -3.709267 33 1 0 4.261225 -2.047602 -0.948560 34 1 0 1.419745 -2.620400 -1.277390 35 1 0 0.816798 -1.824368 -2.714943 36 1 0 3.872968 -0.703464 3.324360 37 1 0 -0.408562 -0.571684 3.293552 38 1 0 5.060005 -1.447627 -2.399371 39 8 0 -1.516605 1.743219 -2.275599 40 1 0 -2.288591 2.277284 -2.476748 41 8 0 -3.094456 -0.426791 -2.069554 42 1 0 -2.861968 -1.150680 -2.654788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820778 0.000000 3 C 2.795828 1.399518 0.000000 4 C 2.810400 1.393820 2.403368 0.000000 5 C 4.094389 2.419404 1.387529 2.773196 0.000000 6 C 4.102643 2.414075 2.770723 1.386589 2.396608 7 C 4.617217 2.796548 2.406533 2.406303 1.387713 8 O 2.273005 2.955809 4.337543 2.835166 5.293234 9 Si 3.669727 4.201712 5.592307 3.739032 6.401206 10 H 1.386068 2.711076 3.741654 3.390242 4.955792 11 C 1.828760 3.084245 3.914708 3.869364 5.144604 12 C 1.857542 2.916964 3.059692 4.246053 4.425799 13 C 4.688854 4.504951 5.773515 3.557626 6.210181 14 C 5.686394 5.274438 6.482556 4.102516 6.718352 15 C 4.908324 4.530258 5.626062 3.652298 5.952175 16 C 6.662889 5.945852 6.986701 4.647720 6.963030 17 C 6.009278 5.294010 6.196732 4.254431 6.224066 18 C 6.803228 5.953247 6.853517 4.714121 6.726126 19 H 5.931928 5.661721 6.912479 4.540426 7.209011 20 H 4.515436 4.351765 5.398399 3.783825 5.874227 21 H 7.518546 6.735345 7.730266 5.388766 7.604900 22 H 6.459146 5.680129 6.414385 4.771396 6.357487 23 H 7.735786 6.743351 7.511028 5.487178 7.211267 24 H 2.382446 3.773825 4.066020 5.008261 5.424621 25 H 2.516239 2.990885 2.732703 4.344863 3.976039 26 C 2.725496 4.006584 4.420578 5.068231 5.702870 27 C 2.709909 3.630513 3.600469 4.930974 4.876831 28 H 5.699800 3.879168 3.387457 3.388198 2.145928 29 H 2.943618 2.167455 1.080201 3.394543 2.123235 30 H 2.928144 2.134565 3.376539 1.076382 3.849320 31 H 3.655028 4.703637 5.018562 5.679429 6.187159 32 H 3.184280 4.744699 5.245172 5.794591 6.583763 33 H 3.037926 3.401184 3.091484 4.662477 4.208609 34 H 2.356456 2.953988 3.727698 3.532237 4.771645 35 H 2.405975 3.790047 4.814944 4.328640 6.015247 36 H 4.934158 3.395652 2.138512 3.855452 1.082310 37 H 4.942935 3.386759 3.853209 2.132758 3.383242 38 H 3.697063 4.636734 4.445271 5.972561 5.663473 39 O 4.047219 4.920745 6.216574 4.754338 7.148778 40 H 5.004004 5.805372 7.097219 5.527541 7.967213 41 O 4.970962 5.574066 6.971142 5.021867 7.745769 42 H 4.965123 5.739928 7.114984 5.331574 7.968643 6 7 8 9 10 6 C 0.000000 7 C 1.385719 0.000000 8 O 4.155160 5.224537 0.000000 9 Si 4.868302 6.101117 1.586078 0.000000 10 H 4.691856 5.347252 2.252945 3.143201 0.000000 11 C 5.113342 5.653981 2.679460 4.194103 2.826867 12 C 5.311244 5.390578 4.086996 5.414855 2.500223 13 C 4.231025 5.554902 2.912494 1.883825 4.238427 14 C 4.470968 5.842485 3.795593 2.885443 5.457299 15 C 4.133698 5.303007 3.670523 2.852782 4.299495 16 C 4.616522 5.893024 5.002460 4.183724 6.462842 17 C 4.290304 5.357046 4.907825 4.161374 5.515316 18 C 4.527089 5.653974 5.466655 4.693692 6.488288 19 H 4.988003 6.368475 3.859531 3.007753 5.817702 20 H 4.430159 5.451310 3.633977 2.952271 3.688139 21 H 5.213868 6.445957 5.806208 5.031963 7.420114 22 H 4.687802 5.546628 5.657844 4.997134 5.898342 23 H 5.068874 6.048968 6.506545 5.776250 7.456490 24 H 6.157484 6.337240 4.344949 5.499328 2.478771 25 H 5.210492 5.067289 4.752629 5.999189 3.018191 26 C 6.220033 6.496044 4.136517 5.604068 3.661957 27 C 5.926283 5.911187 4.734950 6.223461 3.700744 28 H 2.146496 1.082648 6.219688 6.999214 6.402780 29 H 3.850465 3.371996 4.884990 6.224379 3.913026 30 H 2.143676 3.383102 2.097373 2.769179 3.255665 31 H 6.737894 6.965192 4.837455 6.318483 4.683782 32 H 7.029914 7.375787 4.440930 5.745113 3.750743 33 H 5.467509 5.288077 5.003889 6.554459 4.243650 34 H 4.626670 5.159667 2.867156 4.408302 3.532603 35 H 5.637341 6.369959 2.374815 3.677509 2.962257 36 H 3.380761 2.147657 6.320799 7.461288 5.813505 37 H 1.082581 2.149114 4.549845 4.974783 5.402643 38 H 6.925158 6.801329 5.738764 7.183352 4.514995 39 O 5.919360 7.022521 2.650505 1.661056 2.991350 40 H 6.605420 7.753174 3.510911 2.245681 3.918275 41 O 6.056286 7.355031 2.740748 1.658371 4.587157 42 H 6.432606 7.678336 2.846933 2.244261 4.728436 11 12 13 14 15 11 C 0.000000 12 C 2.670839 0.000000 13 C 5.547094 6.443673 0.000000 14 C 6.312724 7.499326 1.398034 0.000000 15 C 6.143726 6.466330 1.398538 2.389919 0.000000 16 C 7.438767 8.409832 2.431637 1.390293 2.767230 17 C 7.294897 7.498573 2.433414 2.771322 1.388861 18 C 7.875759 8.409052 2.813896 2.407181 2.403989 19 H 6.242402 7.785905 2.146314 1.084345 3.375682 20 H 5.928704 5.894014 2.148359 3.377098 1.085471 21 H 8.148536 9.286612 3.409374 2.148364 3.850610 22 H 7.910092 7.768155 3.410608 3.854642 2.147235 23 H 8.846585 9.281668 3.897024 3.390160 3.387074 24 H 3.090717 1.094330 6.692658 7.852531 6.698314 25 H 3.641746 1.087627 6.778575 7.847494 6.592304 26 C 1.531431 2.431244 7.000184 7.825057 7.485062 27 C 2.481763 1.528186 7.370207 8.273053 7.593437 28 H 6.699989 6.419394 6.254861 6.385115 5.934556 29 H 3.936705 2.519172 6.618069 7.418679 6.461217 30 H 3.811978 4.641036 2.611597 3.168239 3.008818 31 H 2.171943 3.405758 7.705979 8.398413 8.296362 32 H 2.154437 2.752186 7.306579 8.226061 7.786068 33 H 2.822840 2.169193 7.508275 8.286451 7.727826 34 H 1.091869 3.345498 5.532551 6.087773 6.212517 35 H 1.084177 3.466002 5.261736 6.013799 6.020222 36 H 5.918972 4.929365 7.271992 7.771418 6.948232 37 H 5.868723 6.298105 3.988560 3.928010 3.930228 38 H 3.442602 2.184764 8.380557 9.326202 8.554103 39 O 4.824759 5.459608 2.844735 4.086819 3.215563 40 H 5.750838 6.390105 3.056784 4.187545 3.377997 41 O 4.974188 6.702093 2.773054 3.129729 4.034291 42 H 4.624425 6.621000 3.614995 3.921867 4.877919 16 17 18 19 20 16 C 0.000000 17 C 2.400906 0.000000 18 C 1.388757 1.388751 0.000000 19 H 2.142783 3.855608 3.385959 0.000000 20 H 3.852652 2.139429 3.382610 4.277551 0.000000 21 H 1.083397 3.383398 2.145388 2.466195 4.936034 22 H 3.384291 1.083336 2.146825 4.938929 2.461000 23 H 2.148392 2.147823 1.083130 4.280745 4.276865 24 H 8.833074 7.819548 8.818537 8.138982 6.011226 25 H 8.618220 7.487569 8.455517 8.253667 5.967920 26 C 8.930689 8.632484 9.295547 7.772970 7.144157 27 C 9.232682 8.625740 9.392163 8.397232 7.151050 28 H 6.218328 5.753672 5.897702 6.932266 6.167205 29 H 7.993866 7.110081 7.850253 7.820442 6.106435 30 H 3.924147 3.796754 4.193655 3.547927 3.284940 31 H 9.503906 9.412927 9.968145 8.237914 8.046120 32 H 9.401296 9.016448 9.757778 8.168660 7.352872 33 H 9.148191 8.642788 9.310507 8.408799 7.389649 34 H 7.139823 7.246739 7.662109 5.945953 6.167771 35 H 7.253518 7.258462 7.803579 5.833756 5.842581 36 H 7.951017 7.145221 7.647989 8.270403 6.827091 37 H 3.826316 3.830182 3.773199 4.468806 4.466429 38 H 10.290435 9.592479 10.411536 9.457079 8.040153 39 O 5.228835 4.577061 5.431709 4.391224 2.813370 40 H 5.256191 4.634177 5.444702 4.496119 3.047534 41 O 4.500403 5.173409 5.365167 2.715618 4.357812 42 H 5.298592 6.043583 6.220698 3.367892 5.139363 21 22 23 24 25 21 H 0.000000 22 H 4.280353 0.000000 23 H 2.473930 2.475324 0.000000 24 H 9.756522 8.065297 9.729539 0.000000 25 H 9.515628 7.617773 9.248156 1.749307 0.000000 26 C 9.655554 9.155969 10.247140 2.724557 3.428335 27 C 10.012027 8.991890 10.269091 2.149111 2.222246 28 H 6.653274 5.857875 6.107776 7.374270 6.028124 29 H 8.763713 7.276838 8.525380 3.549482 2.018207 30 H 4.698090 4.504738 5.093057 5.247153 4.921483 31 H 10.145083 9.989362 10.906376 3.763205 4.315602 32 H 10.169727 9.525053 10.747885 2.593061 3.790910 33 H 9.863352 9.010579 10.126418 3.059456 2.534870 34 H 7.746521 7.918326 8.586246 3.986471 4.162772 35 H 7.948871 7.954040 8.825326 3.621892 4.477380 36 H 8.562810 7.182329 8.052272 5.934532 4.327873 37 H 4.305882 4.309422 4.218601 7.094327 6.241449 38 H 11.086276 9.904321 11.282045 2.460834 2.646984 39 O 6.175624 5.170167 6.478442 5.241055 5.990850 40 H 6.173206 5.209061 6.456693 6.122403 6.892245 41 O 5.093513 6.126736 6.413153 6.746417 7.414237 42 H 5.820690 6.994635 7.265253 6.649601 7.435614 26 27 28 29 30 26 C 0.000000 27 C 1.530968 0.000000 28 H 7.520289 6.898344 0.000000 29 H 4.056891 2.937719 4.260658 0.000000 30 H 5.198651 5.343609 4.279371 4.285500 0.000000 31 H 1.089716 2.187460 7.936246 4.654771 5.818046 32 H 1.092357 2.150615 8.424684 4.839835 5.812888 33 H 2.161857 1.093976 6.208108 2.420622 5.226374 34 H 2.196417 2.979212 6.147549 3.912120 3.531744 35 H 2.219908 3.414386 7.413066 4.929138 3.998102 36 H 6.264508 5.257910 2.476718 2.429929 4.931491 37 H 7.088220 6.919904 2.483198 4.933031 2.457116 38 H 2.183952 1.090173 7.750031 3.615726 6.410303 39 O 5.985071 6.494341 7.949786 6.681474 3.970986 40 H 6.907506 7.442191 8.630879 7.591966 4.693862 41 O 6.377177 7.280847 8.198559 7.604607 3.980004 42 H 5.959177 7.020783 8.558368 7.669914 4.345674 31 32 33 34 35 31 H 0.000000 32 H 1.759007 0.000000 33 H 2.463170 3.049642 0.000000 34 H 2.422967 3.049935 2.917231 0.000000 35 H 2.745551 2.414306 3.877372 1.750363 0.000000 36 H 6.683155 7.155581 4.496142 5.555993 6.860743 37 H 7.574979 7.875251 6.479255 5.332303 6.258813 38 H 2.613781 2.442987 1.761497 3.985691 4.271571 39 O 6.852486 5.867281 7.036667 5.353479 4.285495 40 H 7.759128 6.740976 7.996254 6.259194 5.150119 41 O 6.909471 6.450727 7.615096 5.081087 4.203291 42 H 6.388828 5.994264 7.379401 4.731846 3.740428 36 37 38 39 40 36 H 0.000000 37 H 4.283669 0.000000 38 H 5.892702 7.942410 0.000000 39 O 8.148209 6.132045 7.310856 0.000000 40 H 8.972320 6.704288 8.239103 0.960025 0.000000 41 O 8.815659 5.999826 8.224725 2.690912 2.850832 42 H 9.017183 6.460432 7.931650 3.213789 3.480143 41 42 41 O 0.000000 42 H 0.959461 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3700476 0.1976460 0.1447348 Leave Link 202 at Thu Mar 1 14:43:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2006.8718333683 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030751603 Hartrees. Nuclear repulsion after empirical dispersion term = 2006.8687582080 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3558 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 395.442 Ang**2 GePol: Cavity volume = 499.141 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152829639 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2006.8534752441 Hartrees. Leave Link 301 at Thu Mar 1 14:43:56 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44144 LenP2D= 95195. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 14:43:59 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 14:43:59 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46069586511 Leave Link 401 at Thu Mar 1 14:44:07 2018, MaxMem= 3087007744 cpu: 96.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 7.20D-15 for 1327 3. Iteration 1 A^-1*A deviation from unit magnitude is 2.62D-14 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-13 for 1296 1269. E= -1478.99005611755 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99005611755 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 2.47D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.02D-03 OVMax= 1.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 E= -1478.99008501635 Delta-E= -0.000028898796 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99008501635 IErMin= 2 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.103D+01 Coeff: -0.315D-01 0.103D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.54D-04 DE=-2.89D-05 OVMax= 5.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.09D+00 E= -1478.99008617528 Delta-E= -0.000001158932 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99008617528 IErMin= 3 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.540D+00 0.515D+00 Coeff: -0.546D-01 0.540D+00 0.515D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.29D-04 DE=-1.16D-06 OVMax= 2.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.15D+00 9.36D-01 E= -1478.99008708215 Delta-E= -0.000000906869 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99008708215 IErMin= 4 ErrMin= 8.33D-06 ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.861D-02 0.172D+00 0.831D+00 Coeff: -0.112D-01 0.861D-02 0.172D+00 0.831D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=7.39D-05 DE=-9.07D-07 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 1.15D+00 1.05D+00 1.00D+00 E= -1478.99008715351 Delta-E= -0.000000071366 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99008715351 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.560D-01 0.965D-02 0.342D+00 0.703D+00 Coeff: 0.101D-02-0.560D-01 0.965D-02 0.342D+00 0.703D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=2.74D-05 DE=-7.14D-08 OVMax= 3.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.15D+00 1.10D+00 1.12D+00 9.13D-01 E= -1478.99008716429 Delta-E= -0.000000010782 Rises=F Damp=F DIIS: error= 9.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99008716429 IErMin= 6 ErrMin= 9.26D-07 ErrMax= 9.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 9.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.243D-01-0.174D-01 0.433D-01 0.286D+00 0.710D+00 Coeff: 0.172D-02-0.243D-01-0.174D-01 0.433D-01 0.286D+00 0.710D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=8.11D-06 DE=-1.08D-08 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.15D+00 1.00D+00 CP: 9.51D-01 E= -1478.99008716549 Delta-E= -0.000000001191 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99008716549 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03-0.222D-02-0.840D-02-0.279D-01 0.274D-01 0.298D+00 Coeff-Com: 0.713D+00 Coeff: 0.543D-03-0.222D-02-0.840D-02-0.279D-01 0.274D-01 0.298D+00 Coeff: 0.713D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=2.54D-06 DE=-1.19D-09 OVMax= 4.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.15D+00 1.02D+00 CP: 1.07D+00 9.77D-01 E= -1478.99008716575 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99008716575 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04 0.229D-02-0.126D-02-0.181D-01-0.249D-01 0.396D-01 Coeff-Com: 0.315D+00 0.687D+00 Coeff: 0.257D-04 0.229D-02-0.126D-02-0.181D-01-0.249D-01 0.396D-01 Coeff: 0.315D+00 0.687D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=7.77D-07 DE=-2.66D-10 OVMax= 1.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.44D-09 CP: 1.00D+00 1.15D+00 1.11D+00 1.16D+00 1.04D+00 CP: 1.09D+00 1.03D+00 9.69D-01 E= -1478.99008716563 Delta-E= 0.000000000120 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1478.99008716575 IErMin= 9 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.137D-02 0.374D-03-0.568D-02-0.151D-01-0.161D-01 Coeff-Com: 0.592D-01 0.305D+00 0.671D+00 Coeff: -0.528D-04 0.137D-02 0.374D-03-0.568D-02-0.151D-01-0.161D-01 Coeff: 0.592D-01 0.305D+00 0.671D+00 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=3.65D-07 DE= 1.20D-10 OVMax= 4.54D-07 Error on total polarization charges = 0.00894 SCF Done: E(RM062X) = -1478.99008717 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0036 KE= 1.473616464401D+03 PE=-7.493688071443D+03 EE= 2.534228044632D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Thu Mar 1 15:01:18 2018, MaxMem= 3087007744 cpu: 12299.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:01:18 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.74517630D+02 Leave Link 801 at Thu Mar 1 15:01:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:01:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:01:19 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:01:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:01:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44144 LenP2D= 95195. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 15:01:41 2018, MaxMem= 3087007744 cpu: 263.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:01:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:06:14 2018, MaxMem= 3087007744 cpu: 3264.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.82411815D+00-7.58733979D-01 1.31813794D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006108948 0.001024505 -0.001512425 2 6 -0.001122868 0.000052940 -0.000319725 3 6 -0.000776117 0.000079326 -0.000841937 4 6 -0.000613666 -0.000100129 0.000527703 5 6 0.000003636 0.000003282 -0.000827344 6 6 0.000080031 -0.000148114 0.000524341 7 6 0.000429876 -0.000096184 -0.000097752 8 8 0.002954006 0.000892173 0.001052479 9 14 0.003344777 -0.000215075 0.000989762 10 1 0.000058020 0.000140358 -0.000031491 11 6 -0.000877530 0.000318166 -0.001033272 12 6 -0.001659349 0.000134886 0.000150184 13 6 0.000722829 -0.000218775 0.000091553 14 6 0.000465086 -0.000154136 -0.000184542 15 6 0.000435752 -0.000087902 0.000092719 16 6 0.000048009 -0.000008873 -0.000360121 17 6 0.000004982 0.000039125 -0.000094949 18 6 -0.000156548 0.000054901 -0.000304483 19 1 0.000055291 -0.000019770 -0.000016345 20 1 0.000051725 -0.000011349 0.000025696 21 1 -0.000007529 0.000001765 -0.000044829 22 1 -0.000013668 0.000008184 -0.000005767 23 1 -0.000036838 0.000010182 -0.000035549 24 1 -0.000118705 -0.000041751 -0.000022774 25 1 -0.000169878 0.000072865 -0.000011913 26 6 -0.000290365 -0.000109966 0.000410648 27 6 -0.001030488 0.000238030 0.001099560 28 1 0.000086592 -0.000011456 -0.000009116 29 1 -0.000085558 0.000012777 -0.000104860 30 1 -0.000085905 -0.000008966 0.000114787 31 1 -0.000021918 -0.000014528 0.000087344 32 1 0.000059325 -0.000048590 0.000019756 33 1 -0.000141387 0.000039563 0.000112293 34 1 -0.000161091 0.000034090 -0.000108544 35 1 0.000001794 0.000016110 -0.000176619 36 1 0.000026501 0.000002518 -0.000116658 37 1 0.000028711 -0.000019238 0.000082402 38 1 -0.000053805 0.000008557 0.000150484 39 8 0.001589814 -0.000487537 0.000155173 40 1 0.000099604 -0.000029953 0.000011286 41 8 0.002808463 -0.001366631 0.000616544 42 1 0.000177340 0.000014619 -0.000053699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108948 RMS 0.000844957 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:06:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 300 Point Number: 77 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.784727 -0.297203 -1.127619 2 6 1.750126 -0.439347 0.687273 3 6 2.949026 -0.530051 1.403556 4 6 0.546342 -0.474629 1.388980 5 6 2.936005 -0.633238 2.787181 6 6 0.540448 -0.563759 2.772689 7 6 1.731672 -0.639372 3.476597 8 8 -0.478035 -0.471329 -1.254655 9 14 -1.814037 0.373664 -1.383992 10 1 1.276636 0.892002 -1.626436 11 6 1.663353 -1.877626 -2.039702 12 6 3.578992 -0.080312 -1.556613 13 6 -2.514830 0.949271 0.267178 14 6 -3.475812 0.216057 0.969610 15 6 -2.000322 2.094169 0.883942 16 6 -3.894977 0.599797 2.238452 17 6 -2.412257 2.486131 2.151069 18 6 -3.359466 1.734382 2.833927 19 1 -3.904223 -0.668346 0.511243 20 1 -1.257600 2.688794 0.361417 21 1 -4.641147 0.015372 2.763263 22 1 -1.994696 3.375907 2.606654 23 1 -3.682889 2.035061 3.822947 24 1 3.573875 0.512259 -2.476608 25 1 4.158354 0.482314 -0.828105 26 6 3.013615 -2.143707 -2.711472 27 6 4.107139 -1.479515 -1.870687 28 1 1.724817 -0.707698 4.557065 29 1 3.905223 -0.527199 0.901048 30 1 -0.378958 -0.440046 0.840143 31 1 3.182046 -3.213695 -2.830794 32 1 3.013275 -1.699130 -3.709267 33 1 4.261225 -2.047602 -0.948560 34 1 1.419745 -2.620400 -1.277390 35 1 0.816798 -1.824368 -2.714943 36 1 3.872968 -0.703464 3.324360 37 1 -0.408562 -0.571684 3.293552 38 1 5.060005 -1.447627 -2.399371 39 8 -1.516605 1.743219 -2.275599 40 1 -2.288591 2.277284 -2.476748 41 8 -3.094456 -0.426791 -2.069554 42 1 -2.861968 -1.150680 -2.654788 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.57801 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. Point Number 78 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:06:14 2018, MaxMem= 3087007744 cpu: 1.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.779341 -0.296316 -1.128942 2 6 0 1.747567 -0.439229 0.686548 3 6 0 2.947260 -0.529872 1.401641 4 6 0 0.544946 -0.474860 1.390187 5 6 0 2.936012 -0.633229 2.785303 6 6 0 0.540631 -0.564097 2.773884 7 6 0 1.732648 -0.639590 3.476377 8 8 0 -0.472985 -0.469794 -1.252867 9 14 0 -1.810768 0.373461 -1.383027 10 1 0 1.278034 0.896088 -1.627428 11 6 0 1.661359 -1.876913 -2.042037 12 6 0 3.575200 -0.080002 -1.556275 13 6 0 -2.513179 0.948773 0.267386 14 6 0 -3.474746 0.215703 0.969188 15 6 0 -1.999326 2.093968 0.884153 16 6 0 -3.894865 0.599774 2.237629 17 6 0 -2.412245 2.486219 2.150852 18 6 0 -3.359823 1.734504 2.833230 19 1 0 -3.902714 -0.668890 0.510790 20 1 0 -1.256186 2.688490 0.362110 21 1 0 -4.641353 0.015414 2.762045 22 1 0 -1.995067 3.376132 2.606500 23 1 0 -3.683895 2.035338 3.821987 24 1 0 3.570631 0.511145 -2.477253 25 1 0 4.153757 0.484314 -0.828399 26 6 0 3.012949 -2.143956 -2.710536 27 6 0 4.104789 -1.478965 -1.868200 28 1 0 1.727166 -0.708008 4.556847 29 1 0 3.902916 -0.526852 0.898199 30 1 0 -0.381319 -0.440291 0.843229 31 1 0 3.181455 -3.214105 -2.828430 32 1 0 3.014856 -1.700423 -3.708797 33 1 0 4.257402 -2.046525 -0.945495 34 1 0 1.415381 -2.619493 -1.280277 35 1 0 0.816776 -1.823959 -2.719768 36 1 0 3.873714 -0.703395 3.321211 37 1 0 -0.407803 -0.572207 3.295799 38 1 0 5.058552 -1.447376 -2.395324 39 8 0 -1.513895 1.742394 -2.275338 40 1 0 -2.285884 2.276477 -2.476443 41 8 0 -3.089659 -0.429108 -2.068480 42 1 0 -2.857026 -1.150661 -2.656532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.821384 0.000000 3 C 2.796862 1.399585 0.000000 4 C 2.810982 1.393798 2.402971 0.000000 5 C 4.095450 2.419671 1.387562 2.772837 0.000000 6 C 4.103433 2.414386 2.770575 1.386579 2.396405 7 C 4.618331 2.797054 2.406626 2.406234 1.387699 8 O 2.262393 2.948409 4.329908 2.832303 5.287228 9 Si 3.660880 4.195874 5.586522 3.736275 6.396899 10 H 1.386226 2.712567 3.740981 3.394541 4.955794 11 C 1.829193 3.085375 3.914969 3.871988 5.145357 12 C 1.858633 2.915398 3.057117 4.244996 4.423113 13 C 4.682489 4.500690 5.769690 3.555213 6.207763 14 C 5.680646 5.270804 6.479589 4.100249 6.716902 15 C 4.903502 4.527178 5.623259 3.650789 5.950591 16 C 6.658332 5.943266 6.984959 4.645957 6.962838 17 C 6.005742 5.292114 6.195354 4.253419 6.223932 18 C 6.799562 5.951369 6.852455 4.712842 6.726514 19 H 5.925646 5.657677 6.909059 4.537915 7.207139 20 H 4.510734 4.348611 5.395131 3.782565 5.871985 21 H 7.514138 6.732956 7.728848 5.387027 7.605113 22 H 6.456513 5.678953 6.413669 4.770872 6.357868 23 H 7.732739 6.742050 7.510698 5.486150 7.212428 24 H 2.382993 3.773116 4.064249 5.008399 5.422806 25 H 2.517452 2.989607 2.730803 4.343461 3.973745 26 C 2.727087 4.005928 4.418097 5.068811 5.700216 27 C 2.711618 3.628262 3.596180 4.929279 4.872001 28 H 5.700913 3.879674 3.387578 3.388176 2.145989 29 H 2.944830 2.167488 1.080158 3.394218 2.123059 30 H 2.928931 2.134645 3.376284 1.076255 3.848839 31 H 3.656183 4.702237 5.015322 5.679029 6.183458 32 H 3.186481 4.745070 5.243218 5.796731 6.581675 33 H 3.039354 3.397975 3.086383 4.659171 4.202658 34 H 2.356379 2.955046 3.729056 3.533905 4.773521 35 H 2.406440 3.792999 4.816601 4.334246 6.017874 36 H 4.935178 3.395841 2.138499 3.855098 1.082315 37 H 4.943485 3.386959 3.853060 2.132736 3.383109 38 H 3.698904 4.634319 4.440305 5.970638 5.657465 39 O 4.039302 4.916237 6.211705 4.753011 7.145302 40 H 4.996106 5.800715 7.092315 5.525783 7.963702 41 O 4.960597 5.566780 6.963928 5.017452 7.740128 42 H 4.955738 5.734510 7.109423 5.329733 7.964961 6 7 8 9 10 6 C 0.000000 7 C 1.385677 0.000000 8 O 4.153436 5.221053 0.000000 9 Si 4.867032 6.098843 1.586721 0.000000 10 H 4.695471 5.349187 2.252109 3.142224 0.000000 11 C 5.115917 5.655877 2.675481 4.189767 2.829907 12 C 5.309731 5.388481 4.078210 5.407800 2.496956 13 C 4.230493 5.554059 2.913056 1.883674 4.238678 14 C 4.470824 5.842472 3.797105 2.885589 5.458411 15 C 4.133736 5.302791 3.670075 2.852334 4.299307 16 C 4.616902 5.894015 5.003678 4.183757 6.464158 17 C 4.290929 5.357969 4.907550 4.160988 5.515620 18 C 4.527762 5.655370 5.467079 4.693489 6.489231 19 H 4.987574 6.368114 3.861758 3.008201 5.819045 20 H 4.429958 5.450496 3.632673 2.951682 3.686900 21 H 5.214301 6.447262 5.807774 5.032100 7.421738 22 H 4.688623 5.547843 5.657084 4.996632 5.898301 23 H 5.069734 6.050919 6.506902 5.776038 7.457529 24 H 6.157230 6.336251 4.337302 5.493245 2.475154 25 H 5.208675 5.065178 4.743125 5.991283 3.012937 26 C 6.219901 6.494627 4.132717 5.600706 3.664004 27 C 5.923609 5.907293 4.727904 6.217773 3.699919 28 H 2.146516 1.082648 6.216927 6.997761 6.404693 29 H 3.850265 3.371910 4.876356 6.217777 3.910698 30 H 2.143070 3.382609 2.098307 2.767983 3.262438 31 H 6.736647 6.962597 4.834105 6.315228 4.686054 32 H 7.031229 7.375374 4.439715 5.744288 3.753734 33 H 5.463127 5.282689 4.995710 6.547554 4.242716 34 H 4.628829 5.162018 2.861447 4.401859 3.535348 35 H 5.643024 6.374462 2.376772 3.676890 2.967259 36 H 3.380593 2.147629 6.314313 7.456730 5.812480 37 H 1.082584 2.149111 4.550286 4.975341 5.407041 38 H 6.921886 6.796398 5.732257 7.178284 4.513736 39 O 5.919090 7.021119 2.650040 1.660822 2.988459 40 H 6.604845 7.751652 3.510804 2.245610 3.915075 41 O 6.053571 7.351489 2.741143 1.658169 4.585566 42 H 6.432539 7.677166 2.849125 2.244865 4.727258 11 12 13 14 15 11 C 0.000000 12 C 2.669764 0.000000 13 C 5.544791 6.438361 0.000000 14 C 6.310792 7.494475 1.398044 0.000000 15 C 6.142565 6.461980 1.398541 2.389973 0.000000 16 C 7.437818 8.405812 2.431607 1.390306 2.767233 17 C 7.294620 7.495184 2.433387 2.771368 1.388844 18 C 7.875458 8.405637 2.813847 2.407201 2.403969 19 H 6.239805 7.780665 2.146366 1.084338 3.375747 20 H 5.927469 5.889571 2.148399 3.377163 1.085469 21 H 8.147655 9.282712 3.409341 2.148354 3.850606 22 H 7.910299 7.765400 3.410567 3.854679 2.147194 23 H 8.846707 9.278730 3.896971 3.390174 3.387045 24 H 3.088293 1.094383 6.688595 7.848731 6.695431 25 H 3.641477 1.087651 6.772334 7.842037 6.586673 26 C 1.531338 2.430710 6.997934 7.822950 7.483628 27 C 2.481720 1.528024 7.365606 8.268738 7.589567 28 H 6.701935 6.417156 6.254992 6.386269 5.935191 29 H 3.936017 2.516251 6.613749 7.415277 6.457968 30 H 3.815911 4.641279 2.608816 3.164725 3.007006 31 H 2.171908 3.405291 7.703407 8.395862 8.294540 32 H 2.154342 2.751926 7.306671 8.226179 7.786823 33 H 2.823227 2.169254 7.502244 8.280689 7.722561 34 H 1.091883 3.345147 5.528233 6.083730 6.209806 35 H 1.084180 3.464680 5.263054 6.015462 6.022361 36 H 5.919129 4.926216 7.269657 7.770239 6.946732 37 H 5.871642 6.296761 3.989646 3.929385 3.931598 38 H 3.442417 2.184959 8.376316 9.322175 8.550423 39 O 4.820379 5.453171 2.844969 4.086890 3.215841 40 H 5.746311 6.383730 3.056641 4.187189 3.377726 41 O 4.966791 6.693622 2.772572 3.129137 4.033954 42 H 4.617451 6.612898 3.615958 3.923566 4.878496 16 17 18 19 20 16 C 0.000000 17 C 2.400910 0.000000 18 C 1.388749 1.388747 0.000000 19 H 2.142788 3.855647 3.385965 0.000000 20 H 3.852653 2.139389 3.382575 4.277641 0.000000 21 H 1.083390 3.383395 2.145381 2.466173 4.936029 22 H 3.384297 1.083327 2.146837 4.938959 2.460911 23 H 2.148382 2.147808 1.083126 4.280742 4.276813 24 H 8.830152 7.817613 8.816406 8.134603 6.008408 25 H 8.613604 7.483044 8.451295 8.248033 5.961811 26 C 8.929181 8.631589 9.294515 7.770402 7.142772 27 C 9.228946 8.622482 9.388837 8.392612 7.147169 28 H 6.220634 5.755572 5.900353 6.933084 6.167042 29 H 7.991792 7.108375 7.848914 7.816529 6.102635 30 H 3.920598 3.794601 4.190623 3.544432 3.284225 31 H 9.501837 9.411504 9.966516 8.234923 8.044428 32 H 9.401868 9.017587 9.758759 8.168338 7.353682 33 H 9.143010 8.638132 9.305754 8.402746 7.384433 34 H 7.137089 7.245112 7.660339 5.940952 6.165175 35 H 7.256020 7.261346 7.806563 5.834747 5.844428 36 H 7.951302 7.145393 7.648890 8.268766 6.824737 37 H 3.827906 3.831795 3.774825 4.469902 4.467486 38 H 10.286824 9.589249 10.408226 9.452822 8.036463 39 O 5.228907 4.577278 5.431849 4.391270 2.813831 40 H 5.255723 4.633769 5.444236 4.495874 3.047526 41 O 4.499947 5.173083 5.364790 2.714993 4.357615 42 H 5.300372 6.044474 6.222096 3.370088 5.139453 21 22 23 24 25 21 H 0.000000 22 H 4.280357 0.000000 23 H 2.473924 2.475333 0.000000 24 H 9.753598 8.064098 9.727884 0.000000 25 H 9.511316 7.613750 9.244488 1.749135 0.000000 26 C 9.654033 9.155461 10.246368 2.723049 3.428073 27 C 10.008364 8.989057 10.266068 2.148676 2.222172 28 H 6.656027 5.859955 6.111100 7.373144 6.025849 29 H 8.761993 7.275835 8.524849 3.547045 2.016562 30 H 4.694402 4.503153 5.090063 5.248689 4.920991 31 H 10.142954 9.988296 10.904940 3.761950 4.315529 32 H 10.170223 9.526474 10.749040 2.591644 3.790364 33 H 9.858260 9.006400 10.121990 3.059349 2.535666 34 H 7.743844 7.917430 8.585054 3.984814 4.163714 35 H 7.951399 7.957169 8.828633 3.618735 4.476700 36 H 8.563628 7.183031 8.054122 5.932044 4.325315 37 H 4.307336 4.310907 4.220064 7.094343 6.239638 38 H 11.082706 9.901415 11.278946 2.460981 2.646758 39 O 6.175652 5.170394 6.478587 5.235375 5.983200 40 H 6.172714 5.208658 6.456221 6.116794 6.884539 41 O 5.093067 6.126453 6.412816 6.738741 7.405351 42 H 5.822760 6.995308 7.266740 6.641425 7.427402 26 27 28 29 30 26 C 0.000000 27 C 1.530967 0.000000 28 H 7.518646 6.894105 0.000000 29 H 4.053398 2.932616 4.260564 0.000000 30 H 5.201228 5.343768 4.278825 4.285462 0.000000 31 H 1.089730 2.187532 7.933334 4.650763 5.819663 32 H 1.092360 2.150534 8.424007 4.836355 5.817463 33 H 2.161834 1.093983 6.202378 2.415425 5.224678 34 H 2.196360 2.979828 6.150040 3.913149 3.533600 35 H 2.219382 3.413975 7.417768 4.929142 4.005611 36 H 6.260839 5.252132 2.476789 2.429611 4.931017 37 H 7.088582 6.917556 2.483299 4.932833 2.456258 38 H 2.183822 1.090193 7.744513 3.609730 6.410511 39 O 5.982092 6.489417 7.949069 6.675527 3.971435 40 H 6.904539 7.437339 8.630115 7.586047 4.693444 41 O 6.371402 7.273404 8.196008 7.596502 3.976591 42 H 5.953668 7.013996 8.558247 7.663033 4.345351 31 32 33 34 35 31 H 0.000000 32 H 1.758987 0.000000 33 H 2.462995 3.049515 0.000000 34 H 2.422676 3.049708 2.918468 0.000000 35 H 2.745181 2.413503 3.877562 1.750239 0.000000 36 H 6.678396 7.152113 4.489544 5.557745 6.862505 37 H 7.574204 7.877298 6.475054 5.334402 6.265263 38 H 2.613887 2.442527 1.761484 3.986212 4.270802 39 O 6.849752 5.866632 7.030808 5.347603 4.283505 40 H 7.756428 6.740347 7.990416 6.253055 5.147746 41 O 6.903666 6.447634 7.606342 5.070940 4.198811 42 H 6.383620 5.990701 7.371927 4.722818 3.735526 36 37 38 39 40 36 H 0.000000 37 H 4.283601 0.000000 38 H 5.885247 7.939511 0.000000 39 O 8.144297 6.133383 7.306579 0.000000 40 H 8.968449 6.705294 8.234950 0.960029 0.000000 41 O 8.809800 5.999026 8.218092 2.690956 2.851785 42 H 9.013120 6.462472 7.925444 3.212332 3.479068 41 42 41 O 0.000000 42 H 0.959459 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3702688 0.1978500 0.1448754 Leave Link 202 at Thu Mar 1 15:06:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2007.5051222443 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030750982 Hartrees. Nuclear repulsion after empirical dispersion term = 2007.5020471460 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3558 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 395.273 Ang**2 GePol: Cavity volume = 498.953 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152801205 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2007.4867670255 Hartrees. Leave Link 301 at Thu Mar 1 15:06:15 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44146 LenP2D= 95210. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 15:06:18 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:06:18 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46053544274 Leave Link 401 at Thu Mar 1 15:06:27 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 2853 545. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-13 for 1296 1269. E= -1478.99029933955 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99029933955 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.06D-03 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 E= -1478.99032842703 Delta-E= -0.000029087479 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99032842703 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.103D+01 Coeff: -0.303D-01 0.103D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=3.61D-04 DE=-2.91D-05 OVMax= 5.18D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 1.09D+00 E= -1478.99032956903 Delta-E= -0.000001142009 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99032956903 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.541D+00 0.514D+00 Coeff: -0.543D-01 0.541D+00 0.514D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.29D-04 DE=-1.14D-06 OVMax= 2.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.15D+00 9.37D-01 E= -1478.99033048758 Delta-E= -0.000000918548 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99033048758 IErMin= 4 ErrMin= 9.05D-06 ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.107D-01 0.172D+00 0.829D+00 Coeff: -0.113D-01 0.107D-01 0.172D+00 0.829D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=7.38D-05 DE=-9.19D-07 OVMax= 1.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.38D-07 CP: 1.00D+00 1.15D+00 1.05D+00 9.99D-01 E= -1478.99033055824 Delta-E= -0.000000070662 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99033055824 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-03-0.546D-01 0.105D-01 0.340D+00 0.703D+00 Coeff: 0.895D-03-0.546D-01 0.105D-01 0.340D+00 0.703D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=2.64D-05 DE=-7.07D-08 OVMax= 3.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.15D+00 1.10D+00 1.11D+00 9.12D-01 E= -1478.99033056864 Delta-E= -0.000000010398 Rises=F Damp=F DIIS: error= 9.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99033056864 IErMin= 6 ErrMin= 9.86D-07 ErrMax= 9.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 9.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.241D-01-0.169D-01 0.442D-01 0.288D+00 0.708D+00 Coeff: 0.168D-02-0.241D-01-0.169D-01 0.442D-01 0.288D+00 0.708D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=7.98D-06 DE=-1.04D-08 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.14D+00 9.99D-01 CP: 9.47D-01 E= -1478.99033056986 Delta-E= -0.000000001215 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99033056986 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.233D-02-0.824D-02-0.271D-01 0.279D-01 0.296D+00 Coeff-Com: 0.714D+00 Coeff: 0.536D-03-0.233D-02-0.824D-02-0.271D-01 0.279D-01 0.296D+00 Coeff: 0.714D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=2.49D-06 DE=-1.22D-09 OVMax= 4.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.14D+00 1.02D+00 CP: 1.06D+00 9.75D-01 E= -1478.99033057009 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99033057009 IErMin= 8 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-04 0.221D-02-0.126D-02-0.178D-01-0.247D-01 0.393D-01 Coeff-Com: 0.315D+00 0.687D+00 Coeff: 0.290D-04 0.221D-02-0.126D-02-0.178D-01-0.247D-01 0.393D-01 Coeff: 0.315D+00 0.687D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=7.66D-07 DE=-2.33D-10 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.33D-09 CP: 1.00D+00 1.15D+00 1.11D+00 1.15D+00 1.03D+00 CP: 1.09D+00 1.03D+00 9.69D-01 E= -1478.99033057013 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.99033057013 IErMin= 9 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.135D-02 0.366D-03-0.563D-02-0.151D-01-0.163D-01 Coeff-Com: 0.586D-01 0.306D+00 0.671D+00 Coeff: -0.512D-04 0.135D-02 0.366D-03-0.563D-02-0.151D-01-0.163D-01 Coeff: 0.586D-01 0.306D+00 0.671D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=3.52D-07 DE=-3.64D-11 OVMax= 4.44D-07 Error on total polarization charges = 0.00895 SCF Done: E(RM062X) = -1478.99033057 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0036 KE= 1.473613899465D+03 PE=-7.494941455184D+03 EE= 2.534850458123D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Thu Mar 1 15:23:44 2018, MaxMem= 3087007744 cpu: 12373.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:23:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.74915161D+02 Leave Link 801 at Thu Mar 1 15:23:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:23:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:23:44 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:23:45 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:23:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44146 LenP2D= 95210. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Thu Mar 1 15:24:07 2018, MaxMem= 3087007744 cpu: 262.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:24:07 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:28:40 2018, MaxMem= 3087007744 cpu: 3256.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.78044524D+00-7.51199460D-01 1.29202916D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006252624 0.001031539 -0.001529213 2 6 -0.001145801 0.000051040 -0.000322310 3 6 -0.000793770 0.000080082 -0.000854604 4 6 -0.000626049 -0.000104815 0.000540974 5 6 0.000001877 0.000004502 -0.000840762 6 6 0.000081273 -0.000151895 0.000537093 7 6 0.000437453 -0.000097204 -0.000097547 8 8 0.003019439 0.000926279 0.001062010 9 14 0.003416862 -0.000203205 0.001005273 10 1 0.000057541 0.000142263 -0.000030852 11 6 -0.000893422 0.000313678 -0.001040446 12 6 -0.001702721 0.000140912 0.000148380 13 6 0.000744403 -0.000224274 0.000093156 14 6 0.000481316 -0.000160210 -0.000191268 15 6 0.000449155 -0.000090233 0.000094665 16 6 0.000051937 -0.000011724 -0.000372235 17 6 0.000006026 0.000039043 -0.000098380 18 6 -0.000159868 0.000054354 -0.000314768 19 1 0.000057201 -0.000020505 -0.000016945 20 1 0.000053175 -0.000011535 0.000026396 21 1 -0.000007484 0.000001519 -0.000046302 22 1 -0.000014046 0.000008323 -0.000005957 23 1 -0.000037851 0.000010256 -0.000036730 24 1 -0.000122653 -0.000042083 -0.000023451 25 1 -0.000174097 0.000074717 -0.000012720 26 6 -0.000303331 -0.000112052 0.000419303 27 6 -0.001056061 0.000251945 0.001110065 28 1 0.000088231 -0.000011508 -0.000009173 29 1 -0.000087596 0.000013130 -0.000106814 30 1 -0.000087737 -0.000009455 0.000117538 31 1 -0.000022385 -0.000014626 0.000088970 32 1 0.000058860 -0.000049498 0.000020338 33 1 -0.000143265 0.000040917 0.000113416 34 1 -0.000162363 0.000033305 -0.000109438 35 1 0.000001032 0.000014768 -0.000178253 36 1 0.000026811 0.000002819 -0.000118677 37 1 0.000029308 -0.000019731 0.000084263 38 1 -0.000055794 0.000010192 0.000151584 39 8 0.001620494 -0.000492296 0.000153188 40 1 0.000101598 -0.000030086 0.000011373 41 8 0.002882764 -0.001404997 0.000634776 42 1 0.000182162 0.000016350 -0.000055916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252624 RMS 0.000863732 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:28:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 300 Point Number: 78 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.779341 -0.296316 -1.128942 2 6 1.747567 -0.439229 0.686548 3 6 2.947260 -0.529872 1.401641 4 6 0.544946 -0.474860 1.390187 5 6 2.936012 -0.633229 2.785303 6 6 0.540631 -0.564097 2.773884 7 6 1.732648 -0.639590 3.476377 8 8 -0.472985 -0.469794 -1.252867 9 14 -1.810768 0.373461 -1.383027 10 1 1.278034 0.896088 -1.627428 11 6 1.661359 -1.876913 -2.042037 12 6 3.575200 -0.080002 -1.556275 13 6 -2.513179 0.948773 0.267386 14 6 -3.474746 0.215703 0.969188 15 6 -1.999326 2.093968 0.884153 16 6 -3.894865 0.599774 2.237629 17 6 -2.412245 2.486219 2.150852 18 6 -3.359823 1.734504 2.833230 19 1 -3.902714 -0.668890 0.510790 20 1 -1.256186 2.688490 0.362110 21 1 -4.641353 0.015414 2.762045 22 1 -1.995067 3.376132 2.606500 23 1 -3.683895 2.035338 3.821987 24 1 3.570631 0.511145 -2.477253 25 1 4.153757 0.484314 -0.828399 26 6 3.012949 -2.143956 -2.710536 27 6 4.104789 -1.478965 -1.868200 28 1 1.727166 -0.708008 4.556847 29 1 3.902916 -0.526852 0.898199 30 1 -0.381319 -0.440291 0.843229 31 1 3.181455 -3.214105 -2.828430 32 1 3.014856 -1.700423 -3.708797 33 1 4.257402 -2.046525 -0.945495 34 1 1.415381 -2.619493 -1.280277 35 1 0.816776 -1.823959 -2.719768 36 1 3.873714 -0.703395 3.321211 37 1 -0.407803 -0.572207 3.295799 38 1 5.058552 -1.447376 -2.395324 39 8 -1.513895 1.742394 -2.275338 40 1 -2.285884 2.276477 -2.476443 41 8 -3.089659 -0.429108 -2.068480 42 1 -2.857026 -1.150661 -2.656532 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.68953 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. Point Number 79 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:28:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.773945 -0.295440 -1.130252 2 6 0 1.745012 -0.439119 0.685833 3 6 0 2.945493 -0.529694 1.399739 4 6 0 0.543553 -0.475096 1.391397 5 6 0 2.936015 -0.633219 2.783435 6 6 0 0.540812 -0.564437 2.775082 7 6 0 1.733619 -0.639806 3.476162 8 8 0 -0.467934 -0.468235 -1.251101 9 14 0 -1.807501 0.373273 -1.382068 10 1 0 1.279396 0.900125 -1.628375 11 6 0 1.659373 -1.876225 -2.044338 12 6 0 3.571393 -0.079685 -1.555950 13 6 0 -2.511516 0.948274 0.267593 14 6 0 -3.473667 0.215343 0.968759 15 6 0 -1.998321 2.093765 0.884365 16 6 0 -3.894745 0.599744 2.236796 17 6 0 -2.412230 2.486305 2.150633 18 6 0 -3.360178 1.734622 2.832525 19 1 0 -3.901187 -0.669441 0.510330 20 1 0 -1.254763 2.688188 0.362806 21 1 0 -4.641554 0.015448 2.760813 22 1 0 -1.995440 3.376356 2.606345 23 1 0 -3.684906 2.035612 3.821016 24 1 0 3.567352 0.510046 -2.477901 25 1 0 4.149148 0.486320 -0.828711 26 6 0 3.012267 -2.144205 -2.709600 27 6 0 4.102433 -1.478396 -1.865741 28 1 0 1.729508 -0.708314 4.556632 29 1 0 3.900606 -0.526504 0.895361 30 1 0 -0.383678 -0.440543 0.846322 31 1 0 3.180863 -3.214509 -2.826073 32 1 0 3.016391 -1.701712 -3.708320 33 1 0 4.253610 -2.045433 -0.942472 34 1 0 1.411074 -2.618621 -1.283131 35 1 0 0.816740 -1.823595 -2.724527 36 1 0 3.874451 -0.703319 3.318076 37 1 0 -0.407044 -0.572732 3.298047 38 1 0 5.057075 -1.447087 -2.391332 39 8 0 -1.511190 1.741578 -2.275087 40 1 0 -2.283180 2.275685 -2.476142 41 8 0 -3.084841 -0.431439 -2.067399 42 1 0 -2.852058 -1.150607 -2.658304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.821989 0.000000 3 C 2.797902 1.399650 0.000000 4 C 2.811557 1.393779 2.402575 0.000000 5 C 4.096516 2.419937 1.387595 2.772480 0.000000 6 C 4.104218 2.414697 2.770427 1.386569 2.396204 7 C 4.619444 2.797560 2.406719 2.406166 1.387685 8 O 2.251774 2.941036 4.322293 2.829478 5.281247 9 Si 3.652033 4.190053 5.580749 3.733536 6.392604 10 H 1.386392 2.714025 3.740286 3.398782 4.955764 11 C 1.829634 3.086493 3.915216 3.874595 5.146092 12 C 1.859728 2.913838 3.054564 4.243940 4.420449 13 C 4.676106 4.496422 5.765855 3.552796 6.205334 14 C 5.674873 5.267160 6.476607 4.097973 6.715439 15 C 4.898671 4.524098 5.620449 3.649281 5.948998 16 C 6.653752 5.940673 6.983206 4.644187 6.962636 17 C 6.002197 5.290218 6.193972 4.252409 6.223792 18 C 6.795880 5.949488 6.851387 4.711563 6.726896 19 H 5.919334 5.653619 6.905621 4.535389 7.205251 20 H 4.506033 4.345463 5.391859 3.781310 5.869736 21 H 7.509705 6.730557 7.727418 5.385282 7.605315 22 H 6.453875 5.677781 6.412951 4.770353 6.358246 23 H 7.729678 6.740748 7.510364 5.485123 7.213586 24 H 2.383542 3.772406 4.062494 5.008526 5.421005 25 H 2.518663 2.988336 2.728930 4.342064 3.971481 26 C 2.728684 4.005274 4.415629 5.069384 5.697572 27 C 2.713335 3.626026 3.591923 4.927595 4.867206 28 H 5.702025 3.880179 3.387698 3.388155 2.146049 29 H 2.946045 2.167515 1.080115 3.393891 2.122887 30 H 2.929716 2.134732 3.376033 1.076131 3.848362 31 H 3.657347 4.700844 5.012097 5.678630 6.179772 32 H 3.188684 4.745432 5.241271 5.798847 6.579591 33 H 3.040801 3.394803 3.081329 4.655902 4.196759 34 H 2.356314 2.956106 3.730395 3.535589 4.775377 35 H 2.406909 3.795921 4.818230 4.339805 6.020462 36 H 4.936204 3.396029 2.138486 3.854745 1.082321 37 H 4.944030 3.387161 3.852912 2.132717 3.382976 38 H 3.700750 4.631922 4.435382 5.968726 5.651503 39 O 4.031402 4.911755 6.206855 4.751707 7.141844 40 H 4.988223 5.796083 7.087428 5.524045 7.960205 41 O 4.950206 5.559481 6.956697 5.013025 7.734469 42 H 4.946329 5.729095 7.103862 5.327905 7.961282 6 7 8 9 10 6 C 0.000000 7 C 1.385635 0.000000 8 O 4.151743 5.217595 0.000000 9 Si 4.865776 6.096578 1.587365 0.000000 10 H 4.699030 5.351075 2.251201 3.141206 0.000000 11 C 5.118473 5.657753 2.671534 4.185458 2.832936 12 C 5.308224 5.386400 4.069406 5.400732 2.493697 13 C 4.229953 5.553205 2.913615 1.883519 4.238870 14 C 4.470671 5.842447 3.798617 2.885730 5.459454 15 C 4.133769 5.302566 3.669625 2.851881 4.299077 16 C 4.617276 5.894998 5.004902 4.183785 6.465409 17 C 4.291552 5.358886 4.907279 4.160598 5.515883 18 C 4.528433 5.656762 5.467510 4.693280 6.490121 19 H 4.987131 6.367737 3.863981 3.008645 5.820312 20 H 4.429756 5.449675 3.631364 2.951091 3.685639 21 H 5.214728 6.448559 5.809347 5.032233 7.423293 22 H 4.689445 5.549056 5.656328 4.996125 5.898230 23 H 5.070594 6.052868 6.507267 5.775821 7.458518 24 H 6.156970 6.335266 4.329619 5.487130 2.471558 25 H 5.206871 5.063089 4.733607 5.983365 3.007686 26 C 6.219767 6.493213 4.128910 5.597339 3.666038 27 C 5.920955 5.903427 4.720854 6.212080 3.699087 28 H 2.146536 1.082647 6.214190 6.996315 6.406558 29 H 3.850065 3.371825 4.867734 6.211180 3.908357 30 H 2.142463 3.382117 2.099297 2.766820 3.269149 31 H 6.735405 6.960012 4.830764 6.311981 4.688312 32 H 7.032523 7.374953 4.438458 5.743426 3.756712 33 H 5.458793 5.277354 4.987563 6.540676 4.241783 34 H 4.630996 5.164360 2.855846 4.395503 3.538094 35 H 5.648656 6.378916 2.378733 3.676284 2.972247 36 H 3.380426 2.147600 6.307848 7.452180 5.811430 37 H 1.082586 2.149108 4.550756 4.975911 5.411379 38 H 6.918637 6.791506 5.725732 7.173195 4.512468 39 O 5.918836 7.019733 2.649567 1.660584 2.985574 40 H 6.604285 7.750141 3.510690 2.245538 3.911882 41 O 6.050841 7.347928 2.741514 1.657962 4.583925 42 H 6.432484 7.676004 2.851298 2.245460 4.726011 11 12 13 14 15 11 C 0.000000 12 C 2.668689 0.000000 13 C 5.542483 6.433023 0.000000 14 C 6.308843 7.489597 1.398054 0.000000 15 C 6.141404 6.457611 1.398545 2.390029 0.000000 16 C 7.436851 8.401772 2.431575 1.390320 2.767236 17 C 7.294340 7.491783 2.433359 2.771415 1.388828 18 C 7.875145 8.402209 2.813797 2.407222 2.403949 19 H 6.237185 7.775396 2.146418 1.084331 3.375813 20 H 5.926246 5.885111 2.148440 3.377229 1.085468 21 H 8.146753 9.278793 3.409307 2.148343 3.850603 22 H 7.910506 7.762638 3.410525 3.854717 2.147152 23 H 8.846816 9.275782 3.896918 3.390187 3.387015 24 H 3.085879 1.094437 6.684490 7.844887 6.692512 25 H 3.641202 1.087676 6.766072 7.836558 6.581025 26 C 1.531245 2.430180 6.995661 7.820814 7.482177 27 C 2.481675 1.527863 7.360989 8.264408 7.585686 28 H 6.703860 6.414934 6.255112 6.387410 5.935815 29 H 3.935314 2.513355 6.609414 7.411857 6.454709 30 H 3.819837 4.641522 2.606038 3.161203 3.005202 31 H 2.171876 3.404827 7.700825 8.393295 8.292712 32 H 2.154249 2.751671 7.306713 8.226240 7.787538 33 H 2.823616 2.169318 7.496230 8.274945 7.717314 34 H 1.091897 3.344787 5.523965 6.079725 6.207141 35 H 1.084185 3.463367 5.264344 6.017077 6.024482 36 H 5.919270 4.923098 7.267309 7.769046 6.945220 37 H 5.874542 6.295423 3.990728 3.930753 3.932968 38 H 3.442230 2.185154 8.372049 9.318124 8.546721 39 O 4.816037 5.446725 2.845207 4.086960 3.216126 40 H 5.741823 6.377347 3.056508 4.186838 3.377461 41 O 4.959385 6.685115 2.772093 3.128541 4.033621 42 H 4.610476 6.604755 3.616924 3.925277 4.879070 16 17 18 19 20 16 C 0.000000 17 C 2.400914 0.000000 18 C 1.388742 1.388744 0.000000 19 H 2.142792 3.855687 3.385972 0.000000 20 H 3.852654 2.139348 3.382540 4.277733 0.000000 21 H 1.083383 3.383392 2.145373 2.466149 4.936024 22 H 3.384302 1.083319 2.146849 4.938991 2.460822 23 H 2.148371 2.147792 1.083123 4.280739 4.276759 24 H 8.827191 7.815646 8.814244 8.130177 6.005556 25 H 8.608973 7.478510 8.447064 8.242373 5.955686 26 C 8.927649 8.630681 9.293467 7.767801 7.141376 27 C 9.225202 8.619220 9.385509 8.387971 7.143276 28 H 6.222932 5.757466 5.902998 6.933887 6.166869 29 H 7.989705 7.106660 7.847566 7.812595 6.098826 30 H 3.917041 3.792451 4.187589 3.540925 3.283525 31 H 9.499758 9.410078 9.964881 8.231913 8.042733 32 H 9.402389 9.018688 9.759698 8.167954 7.354458 33 H 9.137855 8.633502 9.301032 8.396707 7.379234 34 H 7.134388 7.243525 7.658604 5.935985 6.162631 35 H 7.258470 7.264204 7.809506 5.835683 5.846275 36 H 7.951576 7.145557 7.649783 8.267111 6.822373 37 H 3.829493 3.833410 3.776453 4.470990 4.468542 38 H 10.283199 9.586007 10.404908 9.448536 8.032750 39 O 5.228978 4.577498 5.431990 4.391315 2.814304 40 H 5.255255 4.633364 5.443769 4.495635 3.047528 41 O 4.499487 5.172759 5.364410 2.714361 4.357426 42 H 5.302163 6.045366 6.223500 3.372304 5.139534 21 22 23 24 25 21 H 0.000000 22 H 4.280360 0.000000 23 H 2.473917 2.475342 0.000000 24 H 9.750635 8.062874 9.726199 0.000000 25 H 9.506989 7.609723 9.240816 1.748964 0.000000 26 C 9.652487 9.154944 10.245582 2.721553 3.427814 27 C 10.004693 8.986225 10.263046 2.148244 2.222099 28 H 6.658770 5.862029 6.114421 7.372023 6.023598 29 H 8.760258 7.274829 8.524312 3.544628 2.014946 30 H 4.690705 4.501575 5.087067 5.250211 4.920501 31 H 10.140815 9.987231 10.903501 3.760705 4.315456 32 H 10.170666 9.527866 10.750157 2.590244 3.789825 33 H 9.853197 9.002251 10.117598 3.059242 2.536460 34 H 7.741196 7.916572 8.583893 3.983160 4.164637 35 H 7.953867 7.960279 8.831898 3.615601 4.476022 36 H 8.564433 7.183727 8.055965 5.929579 4.322793 37 H 4.308787 4.312395 4.221532 7.094350 6.237837 38 H 11.079125 9.898502 11.275846 2.461125 2.646541 39 O 6.175678 5.170626 6.478732 5.229665 5.975542 40 H 6.172220 5.208257 6.455747 6.111154 6.876824 41 O 5.092613 6.126172 6.412476 6.731016 7.396433 42 H 5.824844 6.995979 7.268233 6.633185 7.419153 26 27 28 29 30 26 C 0.000000 27 C 1.530968 0.000000 28 H 7.517007 6.889897 0.000000 29 H 4.049919 2.927545 4.260473 0.000000 30 H 5.203796 5.343933 4.278277 4.285427 0.000000 31 H 1.089743 2.187605 7.930433 4.646769 5.821282 32 H 1.092363 2.150454 8.423321 4.832890 5.822008 33 H 2.161812 1.093989 6.196703 2.410267 5.223016 34 H 2.196293 2.980430 6.152520 3.914147 3.535496 35 H 2.218863 3.413569 7.422417 4.929123 4.013078 36 H 6.257187 5.246397 2.476859 2.429299 4.930546 37 H 7.088938 6.915224 2.483399 4.932635 2.455397 38 H 2.183691 1.090214 7.739037 3.603782 6.410720 39 O 5.979112 6.484486 7.948363 6.669593 3.971918 40 H 6.901572 7.432481 8.629358 7.580138 4.693056 41 O 6.365588 7.265927 8.193437 7.588376 3.973177 42 H 5.948124 7.007179 8.558135 7.656142 4.345054 31 32 33 34 35 31 H 0.000000 32 H 1.758967 0.000000 33 H 2.462818 3.049388 0.000000 34 H 2.422376 3.049476 2.919692 0.000000 35 H 2.744819 2.412710 3.877758 1.750120 0.000000 36 H 6.673657 7.148657 4.483001 5.559470 6.864231 37 H 7.573434 7.879320 6.470900 5.336517 6.271659 38 H 2.613991 2.442065 1.761468 3.986718 4.270038 39 O 6.847025 5.865952 7.024972 5.341811 4.281555 40 H 7.753738 6.739689 7.984599 6.247001 5.145415 41 O 6.897833 6.444474 7.597584 5.060839 4.194311 42 H 6.378400 5.987065 7.364463 4.713859 3.730600 36 37 38 39 40 36 H 0.000000 37 H 4.283533 0.000000 38 H 5.877850 7.936632 0.000000 39 O 8.140401 6.134737 7.302274 0.000000 40 H 8.964589 6.706312 8.230770 0.960032 0.000000 41 O 8.803920 5.998214 8.211411 2.691006 2.852763 42 H 9.009058 6.464531 7.919190 3.210844 3.477972 41 42 41 O 0.000000 42 H 0.959457 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3704892 0.1980546 0.1450164 Leave Link 202 at Thu Mar 1 15:28:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2008.1411970095 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030750951 Hartrees. Nuclear repulsion after empirical dispersion term = 2008.1381219144 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3556 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 395.105 Ang**2 GePol: Cavity volume = 498.767 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152772513 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2008.1228446632 Hartrees. Leave Link 301 at Thu Mar 1 15:28:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44163 LenP2D= 95238. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 15:28:44 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:28:45 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46037783173 Leave Link 401 at Thu Mar 1 15:28:53 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2527 938. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2313. Iteration 1 A^-1*A deviation from orthogonality is 4.87D-14 for 1851 1835. E= -1478.99054771523 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99054771523 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 2.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.701 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.10D-03 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1478.99057699162 Delta-E= -0.000029276396 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99057699162 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 2.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.103D+01 Coeff: -0.292D-01 0.103D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=3.67D-04 DE=-2.93D-05 OVMax= 4.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.09D+00 E= -1478.99057811837 Delta-E= -0.000001126744 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99057811837 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-01 0.541D+00 0.513D+00 Coeff: -0.541D-01 0.541D+00 0.513D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.28D-04 DE=-1.13D-06 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.15D+00 9.39D-01 E= -1478.99057904831 Delta-E= -0.000000929942 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99057904831 IErMin= 4 ErrMin= 9.67D-06 ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.126D-01 0.172D+00 0.826D+00 Coeff: -0.114D-01 0.126D-01 0.172D+00 0.826D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=7.35D-05 DE=-9.30D-07 OVMax= 9.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.94D-01 E= -1478.99057911860 Delta-E= -0.000000070297 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99057911860 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-03-0.535D-01 0.112D-01 0.338D+00 0.703D+00 Coeff: 0.795D-03-0.535D-01 0.112D-01 0.338D+00 0.703D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=2.59D-05 DE=-7.03D-08 OVMax= 3.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.15D+00 1.10D+00 1.10D+00 9.11D-01 E= -1478.99057912896 Delta-E= -0.000000010358 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99057912896 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 9.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.240D-01-0.165D-01 0.450D-01 0.289D+00 0.705D+00 Coeff: 0.164D-02-0.240D-01-0.165D-01 0.450D-01 0.289D+00 0.705D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=9.57D-08 MaxDP=7.83D-06 DE=-1.04D-08 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.13D+00 9.97D-01 CP: 9.44D-01 E= -1478.99057913002 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99057913002 IErMin= 7 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03-0.241D-02-0.810D-02-0.263D-01 0.284D-01 0.293D+00 Coeff-Com: 0.714D+00 Coeff: 0.529D-03-0.241D-02-0.810D-02-0.263D-01 0.284D-01 0.293D+00 Coeff: 0.714D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=2.44D-06 DE=-1.06D-09 OVMax= 4.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.14D+00 1.02D+00 CP: 1.06D+00 9.73D-01 E= -1478.99057913020 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99057913020 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04 0.213D-02-0.127D-02-0.176D-01-0.244D-01 0.391D-01 Coeff-Com: 0.316D+00 0.686D+00 Coeff: 0.320D-04 0.213D-02-0.127D-02-0.176D-01-0.244D-01 0.391D-01 Coeff: 0.316D+00 0.686D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=7.54D-07 DE=-1.81D-10 OVMax= 1.76D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 1.15D+00 1.12D+00 1.14D+00 1.03D+00 CP: 1.08D+00 1.03D+00 9.69D-01 E= -1478.99057913035 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 5.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.99057913035 IErMin= 9 ErrMin= 5.87D-08 ErrMax= 5.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-04 0.133D-02 0.357D-03-0.558D-02-0.151D-01-0.164D-01 Coeff-Com: 0.581D-01 0.306D+00 0.672D+00 Coeff: -0.498D-04 0.133D-02 0.357D-03-0.558D-02-0.151D-01-0.164D-01 Coeff: 0.581D-01 0.306D+00 0.672D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=3.39D-07 DE=-1.50D-10 OVMax= 4.34D-07 Error on total polarization charges = 0.00896 SCF Done: E(RM062X) = -1478.99057913 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 KE= 1.473611430666D+03 PE=-7.496200280194D+03 EE= 2.535475425734D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Thu Mar 1 15:46:13 2018, MaxMem= 3087007744 cpu: 12416.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 15:46:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.74149107D+02 Leave Link 801 at Thu Mar 1 15:46:14 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 15:46:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 15:46:15 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 15:46:15 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 15:46:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44163 LenP2D= 95238. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Thu Mar 1 15:46:37 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 15:46:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 15:51:10 2018, MaxMem= 3087007744 cpu: 3272.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.73654469D+00-7.43570856D-01 1.26654002D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006390065 0.001038276 -0.001543581 2 6 -0.001167715 0.000048878 -0.000324442 3 6 -0.000810596 0.000080772 -0.000866650 4 6 -0.000637970 -0.000109770 0.000553876 5 6 0.000000160 0.000005744 -0.000853467 6 6 0.000082484 -0.000155773 0.000549397 7 6 0.000444751 -0.000098225 -0.000097311 8 8 0.003081173 0.000958598 0.001070804 9 14 0.003485005 -0.000190532 0.001019826 10 1 0.000056711 0.000143831 -0.000030133 11 6 -0.000908881 0.000309216 -0.001046509 12 6 -0.001744656 0.000147223 0.000146079 13 6 0.000765627 -0.000229376 0.000094618 14 6 0.000497492 -0.000166214 -0.000197940 15 6 0.000462435 -0.000092359 0.000096622 16 6 0.000055961 -0.000014657 -0.000384272 17 6 0.000007117 0.000038956 -0.000101752 18 6 -0.000163118 0.000053796 -0.000325070 19 1 0.000059124 -0.000021231 -0.000017551 20 1 0.000054613 -0.000011688 0.000027080 21 1 -0.000007422 0.000001258 -0.000047767 22 1 -0.000014422 0.000008463 -0.000006129 23 1 -0.000038864 0.000010330 -0.000037914 24 1 -0.000126532 -0.000042349 -0.000024140 25 1 -0.000178178 0.000076512 -0.000013597 26 6 -0.000316600 -0.000113834 0.000427576 27 6 -0.001081036 0.000265845 0.001119410 28 1 0.000089801 -0.000011557 -0.000009220 29 1 -0.000089567 0.000013522 -0.000108564 30 1 -0.000089500 -0.000010001 0.000120194 31 1 -0.000022868 -0.000014725 0.000090529 32 1 0.000058240 -0.000050348 0.000020829 33 1 -0.000145155 0.000042295 0.000114437 34 1 -0.000163712 0.000032508 -0.000110193 35 1 0.000000330 0.000013356 -0.000179673 36 1 0.000027115 0.000003138 -0.000120616 37 1 0.000029880 -0.000020233 0.000086069 38 1 -0.000057801 0.000011816 0.000152541 39 8 0.001650925 -0.000496787 0.000151000 40 1 0.000103630 -0.000030117 0.000011452 41 8 0.002955133 -0.001442576 0.000652199 42 1 0.000186951 0.000018017 -0.000058042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390065 RMS 0.000881706 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 15:51:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 300 Point Number: 79 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.773945 -0.295440 -1.130252 2 6 1.745012 -0.439119 0.685833 3 6 2.945493 -0.529694 1.399739 4 6 0.543553 -0.475096 1.391397 5 6 2.936015 -0.633219 2.783435 6 6 0.540812 -0.564437 2.775082 7 6 1.733619 -0.639806 3.476162 8 8 -0.467934 -0.468235 -1.251101 9 14 -1.807501 0.373273 -1.382068 10 1 1.279396 0.900125 -1.628375 11 6 1.659373 -1.876225 -2.044338 12 6 3.571393 -0.079685 -1.555950 13 6 -2.511516 0.948274 0.267593 14 6 -3.473667 0.215343 0.968759 15 6 -1.998321 2.093765 0.884365 16 6 -3.894745 0.599744 2.236796 17 6 -2.412230 2.486305 2.150633 18 6 -3.360178 1.734622 2.832525 19 1 -3.901187 -0.669441 0.510330 20 1 -1.254763 2.688188 0.362806 21 1 -4.641554 0.015448 2.760813 22 1 -1.995440 3.376356 2.606345 23 1 -3.684906 2.035612 3.821016 24 1 3.567352 0.510046 -2.477901 25 1 4.149148 0.486320 -0.828711 26 6 3.012267 -2.144205 -2.709600 27 6 4.102433 -1.478396 -1.865741 28 1 1.729508 -0.708314 4.556632 29 1 3.900606 -0.526504 0.895361 30 1 -0.383678 -0.440543 0.846322 31 1 3.180863 -3.214509 -2.826073 32 1 3.016391 -1.701712 -3.708320 33 1 4.253610 -2.045433 -0.942472 34 1 1.411074 -2.618621 -1.283131 35 1 0.816740 -1.823595 -2.724527 36 1 3.874451 -0.703319 3.318076 37 1 -0.407044 -0.572732 3.298047 38 1 5.057075 -1.447087 -2.391332 39 8 -1.511190 1.741578 -2.275087 40 1 -2.283180 2.275685 -2.476142 41 8 -3.084841 -0.431439 -2.067399 42 1 -2.852058 -1.150607 -2.658304 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.80104 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. Point Number 80 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 15:51:11 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.768542 -0.294576 -1.131547 2 6 0 1.742461 -0.439015 0.685128 3 6 0 2.943725 -0.529518 1.397850 4 6 0 0.542161 -0.475339 1.392611 5 6 0 2.936014 -0.633205 2.781577 6 6 0 0.540993 -0.564778 2.776283 7 6 0 1.734588 -0.640020 3.475952 8 8 0 -0.462885 -0.466655 -1.249356 9 14 0 -1.804236 0.373101 -1.381115 10 1 0 1.280716 0.904111 -1.629278 11 6 0 1.657392 -1.875561 -2.046605 12 6 0 3.567572 -0.079360 -1.555637 13 6 0 -2.509839 0.947773 0.267798 14 6 0 -3.472573 0.214977 0.968324 15 6 0 -1.997307 2.093563 0.884576 16 6 0 -3.894620 0.599710 2.235953 17 6 0 -2.412213 2.486389 2.150411 18 6 0 -3.360534 1.734738 2.831812 19 1 0 -3.899639 -0.670001 0.509864 20 1 0 -1.253331 2.687888 0.363506 21 1 0 -4.641749 0.015474 2.759569 22 1 0 -1.995815 3.376580 2.606188 23 1 0 -3.685925 2.035882 3.820034 24 1 0 3.564038 0.508962 -2.478553 25 1 0 4.144527 0.488334 -0.829040 26 6 0 3.011570 -2.144452 -2.708666 27 6 0 4.100070 -1.477808 -1.863312 28 1 0 1.731844 -0.708615 4.556421 29 1 0 3.898292 -0.526152 0.892533 30 1 0 -0.386035 -0.440805 0.849422 31 1 0 3.180270 -3.214907 -2.823722 32 1 0 3.017880 -1.702999 -3.707837 33 1 0 4.249844 -2.044324 -0.939488 34 1 0 1.406820 -2.617783 -1.285953 35 1 0 0.816691 -1.823273 -2.729222 36 1 0 3.875182 -0.703236 3.314953 37 1 0 -0.406285 -0.573260 3.300297 38 1 0 5.055574 -1.446762 -2.387393 39 8 0 -1.508489 1.740771 -2.274844 40 1 0 -2.280476 2.274910 -2.475845 41 8 0 -3.080001 -0.433785 -2.066312 42 1 0 -2.847063 -1.150521 -2.660101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.822595 0.000000 3 C 2.798946 1.399713 0.000000 4 C 2.812127 1.393762 2.402180 0.000000 5 C 4.097584 2.420201 1.387628 2.772125 0.000000 6 C 4.105000 2.415010 2.770278 1.386560 2.396004 7 C 4.620556 2.798064 2.406809 2.406099 1.387670 8 O 2.241151 2.933691 4.314700 2.826691 5.275288 9 Si 3.643188 4.184250 5.574988 3.730816 6.388319 10 H 1.386564 2.715451 3.739571 3.402964 4.955703 11 C 1.830082 3.087599 3.915451 3.877185 5.146811 12 C 1.860827 2.912285 3.052034 4.242885 4.417808 13 C 4.669705 4.492149 5.762010 3.550374 6.202893 14 C 5.669074 5.263506 6.473612 4.095687 6.713962 15 C 4.893831 4.521017 5.617633 3.647774 5.947397 16 C 6.649151 5.938071 6.981442 4.642411 6.962423 17 C 5.998644 5.288323 6.192585 4.251402 6.223646 18 C 6.792183 5.947606 6.850313 4.710284 6.727273 19 H 5.912991 5.649546 6.902165 4.532850 7.203346 20 H 4.501333 4.342319 5.388585 3.780061 5.867481 21 H 7.505248 6.728150 7.725976 5.383530 7.605508 22 H 6.451235 5.676614 6.412233 4.769840 6.358622 23 H 7.726603 6.739445 7.510027 5.484097 7.214741 24 H 2.384094 3.771695 4.060755 5.008643 5.419218 25 H 2.519873 2.987072 2.727084 4.340672 3.969245 26 C 2.730286 4.004621 4.413172 5.069950 5.694940 27 C 2.715058 3.623804 3.587696 4.925920 4.862445 28 H 5.703135 3.880683 3.387816 3.388134 2.146109 29 H 2.947263 2.167537 1.080072 3.393563 2.122717 30 H 2.930500 2.134829 3.375788 1.076009 3.847889 31 H 3.658519 4.699457 5.008886 5.678232 6.176101 32 H 3.190888 4.745786 5.239331 5.800939 6.577511 33 H 3.042263 3.391661 3.076318 4.652667 4.190910 34 H 2.356263 2.957168 3.731718 3.537288 4.777215 35 H 2.407384 3.798816 4.819833 4.345319 6.023013 36 H 4.937235 3.396217 2.138474 3.854395 1.082326 37 H 4.944571 3.387365 3.852763 2.132699 3.382843 38 H 3.702601 4.629541 4.430497 5.966824 5.645587 39 O 4.023518 4.907299 6.202024 4.750425 7.138400 40 H 4.980356 5.791473 7.082556 5.522328 7.956719 41 O 4.939791 5.552169 6.949449 5.008586 7.728791 42 H 4.936894 5.723681 7.098297 5.326085 7.957603 6 7 8 9 10 6 C 0.000000 7 C 1.385593 0.000000 8 O 4.150080 5.214161 0.000000 9 Si 4.864532 6.094324 1.588009 0.000000 10 H 4.702531 5.352917 2.250219 3.140141 0.000000 11 C 5.121010 5.659608 2.667619 4.181175 2.835951 12 C 5.306726 5.384334 4.060589 5.393653 2.490451 13 C 4.229406 5.552341 2.914170 1.883359 4.238999 14 C 4.470509 5.842409 3.800125 2.885865 5.460422 15 C 4.133799 5.302334 3.669173 2.851424 4.298802 16 C 4.617645 5.895974 5.006128 4.183807 6.466590 17 C 4.292174 5.359799 4.907012 4.160204 5.516102 18 C 4.529103 5.658150 5.467946 4.693066 6.490953 19 H 4.986676 6.367346 3.866198 3.009083 5.821498 20 H 4.429552 5.448849 3.630052 2.950498 3.684352 21 H 5.215149 6.449848 5.810923 5.032359 7.424772 22 H 4.690269 5.550267 5.655577 4.995615 5.898130 23 H 5.071457 6.054816 6.507641 5.775599 7.459452 24 H 6.156705 6.334286 4.321905 5.480985 2.467989 25 H 5.205080 5.061022 4.724078 5.975436 3.002443 26 C 6.219629 6.491803 4.125097 5.593966 3.668061 27 C 5.918318 5.899588 4.713802 6.206384 3.698251 28 H 2.146557 1.082647 6.211475 6.994876 6.408375 29 H 3.849866 3.371741 4.859124 6.204591 3.906006 30 H 2.141854 3.381625 2.100344 2.765689 3.275793 31 H 6.734168 6.957438 4.827431 6.308741 4.690555 32 H 7.033799 7.374523 4.437161 5.742528 3.759677 33 H 5.454502 5.272068 4.979445 6.533824 4.240849 34 H 4.633168 5.166693 2.850349 4.389228 3.540835 35 H 5.654237 6.383322 2.380699 3.675691 2.977216 36 H 3.380259 2.147571 6.301405 7.447639 5.810356 37 H 1.082589 2.149104 4.551254 4.976493 5.415654 38 H 6.915409 6.786648 5.719189 7.168088 4.511196 39 O 5.918599 7.018360 2.649084 1.660343 2.982687 40 H 6.603738 7.748641 3.510569 2.245465 3.908690 41 O 6.048096 7.344350 2.741859 1.657750 4.582228 42 H 6.432440 7.674847 2.853450 2.246045 4.724687 11 12 13 14 15 11 C 0.000000 12 C 2.667616 0.000000 13 C 5.540170 6.427662 0.000000 14 C 6.306876 7.484695 1.398064 0.000000 15 C 6.140243 6.453224 1.398548 2.390086 0.000000 16 C 7.435866 8.397714 2.431543 1.390333 2.767240 17 C 7.294054 7.488370 2.433330 2.771462 1.388811 18 C 7.874820 8.398768 2.813745 2.407242 2.403929 19 H 6.234541 7.770096 2.146471 1.084324 3.375880 20 H 5.925032 5.880636 2.148481 3.377296 1.085466 21 H 8.145826 9.274855 3.409273 2.148332 3.850600 22 H 7.910713 7.759870 3.410482 3.854756 2.147111 23 H 8.846913 9.272825 3.896862 3.390201 3.386985 24 H 3.083477 1.094491 6.680343 7.841001 6.689556 25 H 3.640921 1.087702 6.759787 7.831057 6.575360 26 C 1.531152 2.429654 6.993365 7.818650 7.480709 27 C 2.481629 1.527702 7.356355 8.260061 7.581793 28 H 6.705763 6.412730 6.255220 6.388538 5.936431 29 H 3.934599 2.510484 6.605065 7.408419 6.451438 30 H 3.823754 4.641763 2.603263 3.157674 3.003407 31 H 2.171847 3.404364 7.698230 8.390712 8.290876 32 H 2.154158 2.751423 7.306706 8.226245 7.788212 33 H 2.824004 2.169382 7.490227 8.269215 7.712082 34 H 1.091912 3.344423 5.519742 6.075753 6.204519 35 H 1.084194 3.462062 5.265608 6.018646 6.026584 36 H 5.919395 4.920008 7.264948 7.767837 6.943698 37 H 5.877424 6.294090 3.991808 3.932116 3.934337 38 H 3.442041 2.185350 8.367754 9.314049 8.542997 39 O 4.811730 5.440269 2.845449 4.087030 3.216418 40 H 5.737373 6.370952 3.056383 4.186492 3.377203 41 O 4.951968 6.676573 2.771616 3.127942 4.033293 42 H 4.603495 6.596572 3.617893 3.926998 4.879641 16 17 18 19 20 16 C 0.000000 17 C 2.400918 0.000000 18 C 1.388734 1.388741 0.000000 19 H 2.142796 3.855727 3.385978 0.000000 20 H 3.852656 2.139308 3.382505 4.277826 0.000000 21 H 1.083377 3.383389 2.145366 2.466125 4.936019 22 H 3.384308 1.083310 2.146861 4.939022 2.460732 23 H 2.148361 2.147775 1.083120 4.280736 4.276705 24 H 8.824193 7.813648 8.812049 8.125705 6.002672 25 H 8.604328 7.473967 8.442826 8.236687 5.949544 26 C 8.926094 8.629759 9.292401 7.765163 7.139968 27 C 9.221449 8.615953 9.382177 8.383309 7.139373 28 H 6.225221 5.759352 5.905638 6.934675 6.166688 29 H 7.987604 7.104937 7.846208 7.808640 6.095010 30 H 3.913477 3.790308 4.184555 3.537407 3.282840 31 H 9.497668 9.408647 9.963241 8.228880 8.041034 32 H 9.402859 9.019753 9.760595 8.167506 7.355200 33 H 9.132723 8.628896 9.296336 8.390677 7.374047 34 H 7.131714 7.241974 7.656898 5.931048 6.160136 35 H 7.260872 7.267036 7.812410 5.836564 5.848122 36 H 7.951838 7.145712 7.650669 8.265438 6.820000 37 H 3.831079 3.835028 3.778084 4.472069 4.469599 38 H 10.279559 9.582754 10.401582 9.444220 8.029013 39 O 5.229048 4.577723 5.432131 4.391358 2.814788 40 H 5.254788 4.632960 5.443302 4.495403 3.047539 41 O 4.499022 5.172437 5.364029 2.713722 4.357244 42 H 5.303964 6.046257 6.224908 3.374536 5.139607 21 22 23 24 25 21 H 0.000000 22 H 4.280364 0.000000 23 H 2.473910 2.475351 0.000000 24 H 9.747635 8.061625 9.724487 0.000000 25 H 9.502649 7.605692 9.237140 1.748795 0.000000 26 C 9.650915 9.154418 10.244781 2.720070 3.427557 27 C 10.001015 8.983391 10.260026 2.147814 2.222028 28 H 6.661506 5.864099 6.117740 7.370908 6.021371 29 H 8.758509 7.273818 8.523768 3.542232 2.013362 30 H 4.686997 4.500005 5.084071 5.251720 4.920013 31 H 10.138663 9.986164 10.902060 3.759471 4.315384 32 H 10.171057 9.529227 10.751235 2.588861 3.789293 33 H 9.848158 8.998126 10.113237 3.059137 2.537252 34 H 7.738570 7.915749 8.582759 3.981510 4.165545 35 H 7.956279 7.963370 8.835121 3.612488 4.475344 36 H 8.565226 7.184417 8.057804 5.927136 4.320308 37 H 4.310237 4.313887 4.223006 7.094349 6.236048 38 H 11.075532 9.895583 11.272744 2.461269 2.646331 39 O 6.175701 5.170864 6.478878 5.223924 5.967875 40 H 6.171727 5.207857 6.455270 6.105483 6.869096 41 O 5.092152 6.125895 6.412134 6.723241 7.387485 42 H 5.826942 6.996646 7.269731 6.624882 7.410867 26 27 28 29 30 26 C 0.000000 27 C 1.530970 0.000000 28 H 7.515371 6.885719 0.000000 29 H 4.046455 2.922506 4.260383 0.000000 30 H 5.206355 5.344103 4.277729 4.285394 0.000000 31 H 1.089757 2.187677 7.927544 4.642791 5.822900 32 H 1.092366 2.150376 8.422627 4.829440 5.826524 33 H 2.161790 1.093995 6.191079 2.405148 5.221384 34 H 2.196219 2.981020 6.154989 3.915118 3.537427 35 H 2.218349 3.413169 7.427015 4.929086 4.020505 36 H 6.253551 5.240702 2.476927 2.428994 4.930079 37 H 7.089289 6.912909 2.483498 4.932437 2.454535 38 H 2.183561 1.090235 7.733601 3.597879 6.410931 39 O 5.976127 6.479548 7.947668 6.663670 3.972433 40 H 6.898603 7.427614 8.628609 7.574238 4.692698 41 O 6.359736 7.258416 8.190846 7.580228 3.969761 42 H 5.942545 7.000331 8.558028 7.649238 4.344779 31 32 33 34 35 31 H 0.000000 32 H 1.758946 0.000000 33 H 2.462639 3.049261 0.000000 34 H 2.422069 3.049240 2.920903 0.000000 35 H 2.744464 2.411926 3.877957 1.750007 0.000000 36 H 6.668937 7.145212 4.476511 5.561172 6.865922 37 H 7.572668 7.881317 6.466788 5.338644 6.278001 38 H 2.614093 2.441603 1.761451 3.987212 4.269278 39 O 6.844302 5.865240 7.019154 5.336097 4.279641 40 H 7.751055 6.739001 7.978800 6.241029 5.143126 41 O 6.891974 6.441247 7.588820 5.050779 4.189789 42 H 6.373163 5.983355 7.357002 4.704961 3.725650 36 37 38 39 40 36 H 0.000000 37 H 4.283465 0.000000 38 H 5.870511 7.933771 0.000000 39 O 8.136517 6.136106 7.297941 0.000000 40 H 8.960737 6.707345 8.226560 0.960036 0.000000 41 O 8.798021 5.997391 8.204680 2.691064 2.853767 42 H 9.004993 6.466604 7.912887 3.209325 3.476858 41 42 41 O 0.000000 42 H 0.959456 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3707088 0.1982600 0.1451578 Leave Link 202 at Thu Mar 1 15:51:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2008.7800846951 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030751583 Hartrees. Nuclear repulsion after empirical dispersion term = 2008.7770095369 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3556 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.96% GePol: Cavity surface area = 394.940 Ang**2 GePol: Cavity volume = 498.582 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152743564 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2008.7617351804 Hartrees. Leave Link 301 at Thu Mar 1 15:51:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44173 LenP2D= 95264. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 885 885 885 885 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 15:51:15 2018, MaxMem= 3087007744 cpu: 32.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 15:51:15 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46022320118 Leave Link 401 at Thu Mar 1 15:51:23 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2362 711. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2339. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-14 for 1853 1837. E= -1478.99080103707 DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99080103707 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=1.14D-03 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -1478.99083050243 Delta-E= -0.000029465361 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99083050243 IErMin= 2 ErrMin= 4.23D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.103D+01 Coeff: -0.280D-01 0.103D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.72D-04 DE=-2.95D-05 OVMax= 4.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.09D+00 E= -1478.99083161571 Delta-E= -0.000001113287 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99083161571 IErMin= 3 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.541D+00 0.513D+00 Coeff: -0.538D-01 0.541D+00 0.513D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.28D-04 DE=-1.11D-06 OVMax= 2.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.15D+00 9.40D-01 E= -1478.99083255674 Delta-E= -0.000000941029 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99083255674 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.141D-01 0.173D+00 0.824D+00 Coeff: -0.114D-01 0.141D-01 0.173D+00 0.824D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=7.31D-05 DE=-9.41D-07 OVMax= 9.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.34D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.89D-01 E= -1478.99083262654 Delta-E= -0.000000069793 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99083262654 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-03-0.524D-01 0.118D-01 0.336D+00 0.704D+00 Coeff: 0.707D-03-0.524D-01 0.118D-01 0.336D+00 0.704D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=2.55D-05 DE=-6.98D-08 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.15D+00 1.10D+00 1.10D+00 9.10D-01 E= -1478.99083263653 Delta-E= -0.000000009998 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99083263653 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.239D-01-0.161D-01 0.456D-01 0.290D+00 0.703D+00 Coeff: 0.160D-02-0.239D-01-0.161D-01 0.456D-01 0.290D+00 0.703D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=7.67D-06 DE=-1.00D-08 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.12D+00 9.95D-01 CP: 9.41D-01 E= -1478.99083263796 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99083263796 IErMin= 7 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.248D-02-0.798D-02-0.256D-01 0.288D-01 0.291D+00 Coeff-Com: 0.715D+00 Coeff: 0.523D-03-0.248D-02-0.798D-02-0.256D-01 0.288D-01 0.291D+00 Coeff: 0.715D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.39D-06 DE=-1.43D-09 OVMax= 4.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.13D+00 1.02D+00 CP: 1.05D+00 9.71D-01 E= -1478.99083263798 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99083263798 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04 0.207D-02-0.128D-02-0.173D-01-0.242D-01 0.390D-01 Coeff-Com: 0.316D+00 0.686D+00 Coeff: 0.347D-04 0.207D-02-0.128D-02-0.173D-01-0.242D-01 0.390D-01 Coeff: 0.316D+00 0.686D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=7.41D-07 DE=-1.59D-11 OVMax= 1.75D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 1.15D+00 1.12D+00 1.13D+00 1.03D+00 CP: 1.08D+00 1.03D+00 9.69D-01 E= -1478.99083263804 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1478.99083263804 IErMin= 9 ErrMin= 5.88D-08 ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04 0.131D-02 0.347D-03-0.554D-02-0.151D-01-0.164D-01 Coeff-Com: 0.577D-01 0.306D+00 0.672D+00 Coeff: -0.485D-04 0.131D-02 0.347D-03-0.554D-02-0.151D-01-0.164D-01 Coeff: 0.577D-01 0.306D+00 0.672D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=3.28D-07 DE=-6.18D-11 OVMax= 4.22D-07 Error on total polarization charges = 0.00897 SCF Done: E(RM062X) = -1478.99083264 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0037 KE= 1.473609058249D+03 PE=-7.497464601178D+03 EE= 2.536102975110D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 16:08:39 2018, MaxMem= 3087007744 cpu: 12363.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:08:39 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.72414280D+02 Leave Link 801 at Thu Mar 1 16:08:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:08:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:08:40 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:08:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:08:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44173 LenP2D= 95264. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 16:09:02 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:09:02 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:13:35 2018, MaxMem= 3087007744 cpu: 3270.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.69242641D+00-7.35842277D-01 1.24168658D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006521683 0.001044365 -0.001555891 2 6 -0.001188447 0.000046520 -0.000326092 3 6 -0.000826866 0.000081409 -0.000877732 4 6 -0.000649329 -0.000114999 0.000566315 5 6 -0.000001492 0.000007014 -0.000865538 6 6 0.000083637 -0.000159754 0.000561292 7 6 0.000451777 -0.000099257 -0.000097044 8 8 0.003139194 0.000989104 0.001079214 9 14 0.003549452 -0.000177250 0.001033505 10 1 0.000055590 0.000145461 -0.000029494 11 6 -0.000924094 0.000304463 -0.001051350 12 6 -0.001785159 0.000153896 0.000143220 13 6 0.000786369 -0.000234057 0.000096010 14 6 0.000513693 -0.000172138 -0.000204581 15 6 0.000475597 -0.000094293 0.000098539 16 6 0.000060116 -0.000017651 -0.000396264 17 6 0.000008258 0.000038884 -0.000105048 18 6 -0.000166316 0.000053206 -0.000335355 19 1 0.000061033 -0.000021942 -0.000018149 20 1 0.000056027 -0.000011822 0.000027751 21 1 -0.000007342 0.000000984 -0.000049217 22 1 -0.000014791 0.000008591 -0.000006299 23 1 -0.000039878 0.000010402 -0.000039079 24 1 -0.000130330 -0.000042547 -0.000024850 25 1 -0.000182051 0.000078291 -0.000014491 26 6 -0.000330094 -0.000115433 0.000435540 27 6 -0.001105515 0.000279666 0.001127695 28 1 0.000091316 -0.000011601 -0.000009249 29 1 -0.000091417 0.000013927 -0.000110270 30 1 -0.000091198 -0.000010600 0.000122752 31 1 -0.000023376 -0.000014792 0.000092024 32 1 0.000057519 -0.000051128 0.000021294 33 1 -0.000146885 0.000043830 0.000115147 34 1 -0.000164947 0.000031888 -0.000111064 35 1 -0.000000280 0.000011992 -0.000180847 36 1 0.000027390 0.000003477 -0.000122460 37 1 0.000030449 -0.000020748 0.000087807 38 1 -0.000059846 0.000013408 0.000153429 39 8 0.001681020 -0.000501018 0.000148627 40 1 0.000105735 -0.000030075 0.000011540 41 8 0.003025507 -0.001479259 0.000668784 42 1 0.000191656 0.000019585 -0.000060123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006521683 RMS 0.000898912 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:13:35 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 300 Point Number: 80 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.768542 -0.294576 -1.131547 2 6 1.742461 -0.439015 0.685128 3 6 2.943725 -0.529518 1.397850 4 6 0.542161 -0.475339 1.392611 5 6 2.936014 -0.633205 2.781577 6 6 0.540993 -0.564778 2.776283 7 6 1.734588 -0.640020 3.475952 8 8 -0.462885 -0.466655 -1.249356 9 14 -1.804236 0.373101 -1.381115 10 1 1.280716 0.904111 -1.629278 11 6 1.657392 -1.875561 -2.046605 12 6 3.567572 -0.079360 -1.555637 13 6 -2.509839 0.947773 0.267798 14 6 -3.472573 0.214977 0.968324 15 6 -1.997307 2.093563 0.884576 16 6 -3.894620 0.599710 2.235953 17 6 -2.412213 2.486389 2.150411 18 6 -3.360534 1.734738 2.831812 19 1 -3.899639 -0.670001 0.509864 20 1 -1.253331 2.687888 0.363506 21 1 -4.641749 0.015474 2.759569 22 1 -1.995815 3.376580 2.606188 23 1 -3.685925 2.035882 3.820034 24 1 3.564038 0.508962 -2.478553 25 1 4.144527 0.488334 -0.829040 26 6 3.011570 -2.144452 -2.708666 27 6 4.100070 -1.477808 -1.863312 28 1 1.731844 -0.708615 4.556421 29 1 3.898292 -0.526152 0.892533 30 1 -0.386035 -0.440805 0.849422 31 1 3.180270 -3.214907 -2.823722 32 1 3.017880 -1.702999 -3.707837 33 1 4.249844 -2.044324 -0.939488 34 1 1.406820 -2.617783 -1.285953 35 1 0.816691 -1.823273 -2.729222 36 1 3.875182 -0.703236 3.314953 37 1 -0.406285 -0.573260 3.300297 38 1 5.055574 -1.446762 -2.387393 39 8 -1.508489 1.740771 -2.274844 40 1 -2.280476 2.274910 -2.475845 41 8 -3.080001 -0.433785 -2.066312 42 1 -2.847063 -1.150521 -2.660101 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 8.91256 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. Point Number 81 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:13:36 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.763132 -0.293723 -1.132828 2 6 0 1.739914 -0.438919 0.684433 3 6 0 2.941955 -0.529345 1.395972 4 6 0 0.540772 -0.475589 1.393829 5 6 0 2.936010 -0.633189 2.779727 6 6 0 0.541172 -0.565122 2.777486 7 6 0 1.735553 -0.640232 3.475747 8 8 0 -0.457839 -0.465058 -1.247630 9 14 0 -1.800973 0.372945 -1.380167 10 1 0 1.281992 0.908046 -1.630140 11 6 0 1.655415 -1.874919 -2.048840 12 6 0 3.563735 -0.079027 -1.555336 13 6 0 -2.508149 0.947272 0.268003 14 6 0 -3.471466 0.214606 0.967883 15 6 0 -1.996284 2.093360 0.884787 16 6 0 -3.894488 0.599669 2.235101 17 6 0 -2.412194 2.486471 2.150185 18 6 0 -3.360891 1.734849 2.831090 19 1 0 -3.898072 -0.670569 0.509391 20 1 0 -1.251890 2.687591 0.364210 21 1 0 -4.641938 0.015493 2.758310 22 1 0 -1.996192 3.376802 2.606031 23 1 0 -3.686950 2.036149 3.819040 24 1 0 3.560691 0.507893 -2.479210 25 1 0 4.139894 0.490354 -0.829387 26 6 0 3.010857 -2.144698 -2.707732 27 6 0 4.097698 -1.477201 -1.860911 28 1 0 1.734174 -0.708911 4.556212 29 1 0 3.895975 -0.525797 0.889715 30 1 0 -0.388390 -0.441078 0.852530 31 1 0 3.179675 -3.215299 -2.821378 32 1 0 3.019323 -1.704284 -3.707347 33 1 0 4.246104 -2.043198 -0.936543 34 1 0 1.402615 -2.616978 -1.288744 35 1 0 0.816630 -1.822990 -2.733855 36 1 0 3.875905 -0.703146 3.311841 37 1 0 -0.405527 -0.573792 3.302549 38 1 0 5.054047 -1.446403 -2.383506 39 8 0 -1.505790 1.739972 -2.274610 40 1 0 -2.277769 2.274151 -2.475552 41 8 0 -3.075139 -0.436145 -2.065218 42 1 0 -2.842039 -1.150403 -2.661920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.823200 0.000000 3 C 2.799995 1.399774 0.000000 4 C 2.812692 1.393746 2.401785 0.000000 5 C 4.098655 2.420464 1.387659 2.771771 0.000000 6 C 4.105777 2.415323 2.770130 1.386551 2.395806 7 C 4.621665 2.798567 2.406899 2.406032 1.387656 8 O 2.230526 2.926374 4.307129 2.823940 5.269353 9 Si 3.634345 4.178466 5.569240 3.728114 6.384045 10 H 1.386745 2.716846 3.738840 3.407087 4.955614 11 C 1.830536 3.088692 3.915672 3.879758 5.147512 12 C 1.861929 2.910740 3.049527 4.241832 4.415190 13 C 4.663286 4.487870 5.758154 3.547949 6.200442 14 C 5.663250 5.259840 6.470602 4.093391 6.712472 15 C 4.888982 4.517937 5.614810 3.646269 5.945788 16 C 6.644528 5.935463 6.979667 4.640630 6.962202 17 C 5.995082 5.286430 6.191195 4.250399 6.223495 18 C 6.788472 5.945722 6.849233 4.709005 6.727644 19 H 5.906618 5.645458 6.898691 4.530297 7.201424 20 H 4.496633 4.339182 5.385308 3.778818 5.865221 21 H 7.500766 6.725733 7.724522 5.381770 7.605691 22 H 6.448592 5.675452 6.411515 4.769334 6.358995 23 H 7.723515 6.738143 7.509686 5.483075 7.215894 24 H 2.384649 3.770984 4.059032 5.008750 5.417446 25 H 2.521081 2.985817 2.725265 4.339287 3.967039 26 C 2.731895 4.003968 4.410726 5.070507 5.692317 27 C 2.716786 3.621595 3.583499 4.924254 4.857716 28 H 5.704244 3.881186 3.387933 3.388114 2.146169 29 H 2.948484 2.167553 1.080030 3.393234 2.122549 30 H 2.931281 2.134933 3.375547 1.075890 3.847419 31 H 3.659700 4.698075 5.005688 5.677833 6.172443 32 H 3.193094 4.746132 5.237398 5.803008 6.575433 33 H 3.043739 3.388549 3.071349 4.649464 4.185109 34 H 2.356225 2.958232 3.733026 3.538999 4.779035 35 H 2.407864 3.801683 4.821410 4.350788 6.025528 36 H 4.938272 3.396403 2.138463 3.854045 1.082332 37 H 4.945108 3.387571 3.852615 2.132683 3.382711 38 H 3.704456 4.627176 4.425651 5.964930 5.639715 39 O 4.015648 4.902866 6.197209 4.749165 7.134970 40 H 4.972500 5.786884 7.077697 5.520629 7.953243 41 O 4.929351 5.544846 6.942185 5.004136 7.723097 42 H 4.927436 5.718267 7.092728 5.324273 7.953923 6 7 8 9 10 6 C 0.000000 7 C 1.385552 0.000000 8 O 4.148445 5.210752 0.000000 9 Si 4.863301 6.092080 1.588655 0.000000 10 H 4.705976 5.354713 2.249165 3.139028 0.000000 11 C 5.123527 5.661443 2.663736 4.176917 2.838952 12 C 5.305235 5.382285 4.051761 5.386563 2.487219 13 C 4.228854 5.551468 2.914720 1.883193 4.239063 14 C 4.470336 5.842360 3.801629 2.885993 5.461314 15 C 4.133826 5.302094 3.668721 2.850964 4.298479 16 C 4.618008 5.896941 5.007356 4.183823 6.467699 17 C 4.292796 5.360708 4.906748 4.159804 5.516275 18 C 4.529772 5.659534 5.468386 4.692847 6.491728 19 H 4.986208 6.366940 3.868406 3.009514 5.822602 20 H 4.429347 5.448016 3.628738 2.949903 3.683038 21 H 5.215564 6.451130 5.812501 5.032479 7.426176 22 H 4.691096 5.551476 5.654831 4.995102 5.897999 23 H 5.072323 6.056765 6.508020 5.775371 7.460332 24 H 6.156437 6.333311 4.314164 5.474811 2.464450 25 H 5.203303 5.058978 4.714540 5.967499 2.997211 26 C 6.219487 6.490395 4.121279 5.590587 3.670072 27 C 5.915699 5.895775 4.706747 6.200684 3.697412 28 H 2.146577 1.082647 6.208781 6.993445 6.410146 29 H 3.849666 3.371658 4.850528 6.198009 3.903649 30 H 2.141245 3.381133 2.101444 2.764590 3.282371 31 H 6.732935 6.954872 4.824108 6.305508 4.692784 32 H 7.035054 7.374084 4.435825 5.741594 3.762629 33 H 5.450252 5.266828 4.971357 6.526997 4.239915 34 H 4.635345 5.169018 2.844950 4.383032 3.543571 35 H 5.659769 6.387682 2.382670 3.675111 2.982165 36 H 3.380093 2.147541 6.294982 7.443108 5.809260 37 H 1.082592 2.149101 4.551778 4.977089 5.419869 38 H 6.912203 6.781826 5.712630 7.162962 4.509921 39 O 5.918377 7.016999 2.648593 1.660098 2.979794 40 H 6.603204 7.747150 3.510441 2.245392 3.905491 41 O 6.045339 7.340756 2.742179 1.657534 4.580473 42 H 6.432404 7.673694 2.855578 2.246619 4.723285 11 12 13 14 15 11 C 0.000000 12 C 2.666545 0.000000 13 C 5.537851 6.422277 0.000000 14 C 6.304890 7.479767 1.398074 0.000000 15 C 6.139081 6.448820 1.398551 2.390143 0.000000 16 C 7.434861 8.393636 2.431509 1.390347 2.767244 17 C 7.293763 7.484945 2.433300 2.771510 1.388794 18 C 7.874482 8.395315 2.813691 2.407261 2.403908 19 H 6.231872 7.764766 2.146524 1.084316 3.375948 20 H 5.923827 5.876145 2.148523 3.377365 1.085465 21 H 8.144876 9.270898 3.409237 2.148320 3.850598 22 H 7.910919 7.757095 3.410438 3.854795 2.147068 23 H 8.846996 9.269861 3.896804 3.390214 3.386955 24 H 3.081086 1.094545 6.676156 7.837072 6.686565 25 H 3.640635 1.087729 6.753482 7.825536 6.569680 26 C 1.531059 2.429133 6.991045 7.816455 7.479224 27 C 2.481581 1.527541 7.351705 8.255697 7.577888 28 H 6.707645 6.410543 6.255317 6.389654 5.937036 29 H 3.933872 2.507640 6.600702 7.404964 6.448157 30 H 3.827661 4.642003 2.600493 3.154137 3.001623 31 H 2.171820 3.403905 7.695624 8.388112 8.289033 32 H 2.154067 2.751182 7.306648 8.226193 7.788845 33 H 2.824393 2.169448 7.484236 8.263498 7.706865 34 H 1.091928 3.344056 5.515561 6.071811 6.201938 35 H 1.084206 3.460767 5.266845 6.020168 6.028669 36 H 5.919505 4.916949 7.262574 7.766613 6.942164 37 H 5.880288 6.292764 3.992884 3.933474 3.935706 38 H 3.441850 2.185547 8.363432 9.309948 8.539253 39 O 4.807455 5.433801 2.845695 4.087100 3.216716 40 H 5.732957 6.364544 3.056268 4.186153 3.376951 41 O 4.944540 6.667996 2.771145 3.127339 4.032971 42 H 4.596508 6.588348 3.618864 3.928727 4.880208 16 17 18 19 20 16 C 0.000000 17 C 2.400922 0.000000 18 C 1.388727 1.388737 0.000000 19 H 2.142800 3.855767 3.385984 0.000000 20 H 3.852658 2.139267 3.382469 4.277920 0.000000 21 H 1.083370 3.383387 2.145359 2.466101 4.936015 22 H 3.384314 1.083301 2.146873 4.939054 2.460642 23 H 2.148350 2.147759 1.083117 4.280732 4.276651 24 H 8.821159 7.811622 8.809824 8.121186 5.999755 25 H 8.599670 7.469417 8.438580 8.230977 5.943388 26 C 8.924513 8.628822 9.291318 7.762490 7.138547 27 C 9.217686 8.612682 9.378842 8.378624 7.135457 28 H 6.227501 5.761233 5.908274 6.935447 6.166497 29 H 7.985490 7.103207 7.844843 7.804664 6.091185 30 H 3.909907 3.788171 4.181521 3.533876 3.282173 31 H 9.495564 9.407211 9.961594 8.225824 8.039331 32 H 9.403279 9.020781 9.761451 8.166995 7.355909 33 H 9.127612 8.624311 9.291667 8.384656 7.368872 34 H 7.129067 7.240455 7.655221 5.926136 6.157687 35 H 7.263224 7.269842 7.815274 5.837391 5.849967 36 H 7.952088 7.145859 7.651546 8.263747 6.817618 37 H 3.832663 3.836648 3.779719 4.473139 4.470658 38 H 10.275905 9.579490 10.398248 9.439874 8.025254 39 O 5.229117 4.577952 5.432274 4.391399 2.815283 40 H 5.254324 4.632558 5.442834 4.495180 3.047557 41 O 4.498554 5.172118 5.363646 2.713077 4.357073 42 H 5.305772 6.047146 6.226319 3.376783 5.139672 21 22 23 24 25 21 H 0.000000 22 H 4.280369 0.000000 23 H 2.473904 2.475359 0.000000 24 H 9.744598 8.060352 9.722747 0.000000 25 H 9.498296 7.601660 9.233463 1.748628 0.000000 26 C 9.649316 9.153883 10.243966 2.718599 3.427303 27 C 9.997328 8.980558 10.257008 2.147387 2.221958 28 H 6.664234 5.866165 6.121059 7.369799 6.019170 29 H 8.756746 7.272803 8.523219 3.539857 2.011808 30 H 4.683281 4.498445 5.081076 5.253216 4.919529 31 H 10.136496 9.985097 10.900614 3.758246 4.315312 32 H 10.171395 9.530560 10.752276 2.587495 3.788769 33 H 9.843141 8.994026 10.108906 3.059033 2.538041 34 H 7.735966 7.914958 8.581650 3.979865 4.166440 35 H 7.958634 7.966441 8.838303 3.609395 4.474667 36 H 8.566007 7.185101 8.059638 5.924716 4.317859 37 H 4.311685 4.315385 4.224487 7.094340 6.234272 38 H 11.071926 9.892657 11.269640 2.461411 2.646128 39 O 6.175722 5.171108 6.479024 5.218152 5.960198 40 H 6.171235 5.207457 6.454790 6.099778 6.861355 41 O 5.091685 6.125623 6.411789 6.715418 7.378508 42 H 5.829052 6.997310 7.271233 6.616516 7.402544 26 27 28 29 30 26 C 0.000000 27 C 1.530974 0.000000 28 H 7.513740 6.881568 0.000000 29 H 4.043006 2.917500 4.260295 0.000000 30 H 5.208903 5.344277 4.277181 4.285364 0.000000 31 H 1.089771 2.187750 7.924664 4.638827 5.824516 32 H 1.092368 2.150300 8.421923 4.826006 5.831010 33 H 2.161770 1.094000 6.185505 2.400065 5.219781 34 H 2.196137 2.981601 6.157448 3.916065 3.539392 35 H 2.217840 3.412772 7.431564 4.929030 4.027891 36 H 6.249931 5.235047 2.476995 2.428694 4.929616 37 H 7.089633 6.910608 2.483596 4.932240 2.453671 38 H 2.183429 1.090256 7.728204 3.592022 6.411142 39 O 5.973136 6.474598 7.946982 6.657756 3.972979 40 H 6.895629 7.422735 8.627865 7.568345 4.692371 41 O 6.353843 7.250871 8.188237 7.572060 3.966345 42 H 5.936928 6.993452 8.557925 7.642322 4.344525 31 32 33 34 35 31 H 0.000000 32 H 1.758926 0.000000 33 H 2.462457 3.049134 0.000000 34 H 2.421755 3.048999 2.922106 0.000000 35 H 2.744115 2.411148 3.878159 1.749897 0.000000 36 H 6.664235 7.141780 4.470073 5.562850 6.867580 37 H 7.571903 7.883290 6.462718 5.340783 6.284293 38 H 2.614191 2.441139 1.761432 3.987695 4.268521 39 O 6.841582 5.864493 7.013350 5.330456 4.277760 40 H 7.748377 6.738282 7.973015 6.235132 5.140874 41 O 6.886085 6.437952 7.580048 5.040756 4.185245 42 H 6.367909 5.979571 7.349544 4.696120 3.720673 36 37 38 39 40 36 H 0.000000 37 H 4.283395 0.000000 38 H 5.863227 7.930928 0.000000 39 O 8.132644 6.137490 7.293580 0.000000 40 H 8.956892 6.708391 8.222318 0.960040 0.000000 41 O 8.792103 5.996557 8.197902 2.691131 2.854799 42 H 9.000925 6.468692 7.906536 3.207777 3.475730 41 42 41 O 0.000000 42 H 0.959455 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3709277 0.1984660 0.1452995 Leave Link 202 at Thu Mar 1 16:13:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2009.4217719293 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030752921 Hartrees. Nuclear repulsion after empirical dispersion term = 2009.4186966373 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3554 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 394.778 Ang**2 GePol: Cavity volume = 498.398 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152714410 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2009.4034251963 Hartrees. Leave Link 301 at Thu Mar 1 16:13:37 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44182 LenP2D= 95281. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 16:13:40 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:13:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46007192690 Leave Link 401 at Thu Mar 1 16:13:49 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2852 544. Iteration 1 A^-1*A deviation from unit magnitude is 1.30D-14 for 189. Iteration 1 A^-1*A deviation from orthogonality is 9.56D-14 for 1296 1269. E= -1478.99105909902 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99105909902 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-05 BMatP= 2.57D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.18D-03 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -1478.99108875881 Delta-E= -0.000029659791 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99108875881 IErMin= 2 ErrMin= 4.35D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-01 0.103D+01 Coeff: -0.270D-01 0.103D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.77D-04 DE=-2.97D-05 OVMax= 5.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.48D-06 CP: 1.00D+00 1.08D+00 E= -1478.99108986028 Delta-E= -0.000001101472 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99108986028 IErMin= 3 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-01 0.541D+00 0.512D+00 Coeff: -0.535D-01 0.541D+00 0.512D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.27D-04 DE=-1.10D-06 OVMax= 2.59D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.42D-01 E= -1478.99109081246 Delta-E= -0.000000952182 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99109081246 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.155D-01 0.173D+00 0.823D+00 Coeff: -0.115D-01 0.155D-01 0.173D+00 0.823D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=7.27D-05 DE=-9.52D-07 OVMax= 9.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.85D-01 E= -1478.99109088217 Delta-E= -0.000000069712 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99109088217 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 6.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-03-0.515D-01 0.124D-01 0.334D+00 0.704D+00 Coeff: 0.630D-03-0.515D-01 0.124D-01 0.334D+00 0.704D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=2.51D-05 DE=-6.97D-08 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.15D+00 1.10D+00 1.09D+00 9.10D-01 E= -1478.99109089200 Delta-E= -0.000000009831 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99109089200 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.237D-01-0.158D-01 0.462D-01 0.292D+00 0.700D+00 Coeff: 0.157D-02-0.237D-01-0.158D-01 0.462D-01 0.292D+00 0.700D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=7.52D-06 DE=-9.83D-09 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.15D+00 1.11D+00 1.11D+00 9.93D-01 CP: 9.37D-01 E= -1478.99109089323 Delta-E= -0.000000001221 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99109089323 IErMin= 7 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.253D-02-0.788D-02-0.249D-01 0.292D-01 0.289D+00 Coeff-Com: 0.716D+00 Coeff: 0.517D-03-0.253D-02-0.788D-02-0.249D-01 0.292D-01 0.289D+00 Coeff: 0.716D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=2.34D-06 DE=-1.22D-09 OVMax= 4.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.12D+00 1.02D+00 CP: 1.05D+00 9.69D-01 E= -1478.99109089334 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99109089334 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04 0.200D-02-0.129D-02-0.171D-01-0.239D-01 0.390D-01 Coeff-Com: 0.316D+00 0.685D+00 Coeff: 0.371D-04 0.200D-02-0.129D-02-0.171D-01-0.239D-01 0.390D-01 Coeff: 0.316D+00 0.685D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=7.28D-07 DE=-1.11D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00898 SCF Done: E(RM062X) = -1478.99109089 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0037 KE= 1.473606772877D+03 PE=-7.498734430420D+03 EE= 2.536733141453D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 16:29:25 2018, MaxMem= 3087007744 cpu: 11169.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:29:25 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.70140582D+02 Leave Link 801 at Thu Mar 1 16:29:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:29:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:29:26 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:29:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:29:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44182 LenP2D= 95281. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 16:29:48 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:29:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:34:21 2018, MaxMem= 3087007744 cpu: 3272.1 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.64809738D+00-7.28008618D-01 1.21742308D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006648209 0.001050403 -0.001566354 2 6 -0.001208183 0.000043936 -0.000327287 3 6 -0.000842412 0.000082039 -0.000888038 4 6 -0.000660030 -0.000120412 0.000578322 5 6 -0.000002989 0.000008317 -0.000877029 6 6 0.000084785 -0.000163866 0.000572611 7 6 0.000458551 -0.000100282 -0.000096750 8 8 0.003193560 0.001018017 0.001087253 9 14 0.003610289 -0.000163633 0.001046136 10 1 0.000054355 0.000146637 -0.000028711 11 6 -0.000938900 0.000299688 -0.001055152 12 6 -0.001824129 0.000160859 0.000139863 13 6 0.000806767 -0.000238341 0.000097244 14 6 0.000529739 -0.000177995 -0.000211180 15 6 0.000488588 -0.000095986 0.000100424 16 6 0.000064414 -0.000020716 -0.000408144 17 6 0.000009437 0.000038809 -0.000108299 18 6 -0.000169459 0.000052638 -0.000345582 19 1 0.000062948 -0.000022625 -0.000018745 20 1 0.000057375 -0.000011957 0.000028446 21 1 -0.000007258 0.000000686 -0.000050650 22 1 -0.000015155 0.000008716 -0.000006451 23 1 -0.000040892 0.000010472 -0.000040240 24 1 -0.000134031 -0.000042670 -0.000025594 25 1 -0.000185777 0.000080024 -0.000015451 26 6 -0.000343789 -0.000116799 0.000443281 27 6 -0.001129410 0.000293601 0.001134756 28 1 0.000092756 -0.000011641 -0.000009161 29 1 -0.000093228 0.000014294 -0.000111825 30 1 -0.000092701 -0.000011290 0.000125336 31 1 -0.000023884 -0.000014817 0.000093415 32 1 0.000056714 -0.000051860 0.000021756 33 1 -0.000148578 0.000045322 0.000115853 34 1 -0.000166171 0.000031166 -0.000111785 35 1 -0.000000915 0.000010654 -0.000181953 36 1 0.000027661 0.000003826 -0.000124167 37 1 0.000031006 -0.000021282 0.000089520 38 1 -0.000061798 0.000015012 0.000154090 39 8 0.001710814 -0.000505173 0.000146155 40 1 0.000107832 -0.000029925 0.000011614 41 8 0.003094074 -0.001515012 0.000684497 42 1 0.000196234 0.000021164 -0.000062022 ------------------------------------------------------------------- Cartesian Forces: Max 0.006648209 RMS 0.000915407 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:34:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 300 Point Number: 81 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.763132 -0.293723 -1.132828 2 6 1.739914 -0.438919 0.684433 3 6 2.941955 -0.529345 1.395972 4 6 0.540772 -0.475589 1.393829 5 6 2.936010 -0.633189 2.779727 6 6 0.541172 -0.565122 2.777486 7 6 1.735553 -0.640232 3.475747 8 8 -0.457839 -0.465058 -1.247630 9 14 -1.800973 0.372945 -1.380167 10 1 1.281992 0.908046 -1.630140 11 6 1.655415 -1.874919 -2.048840 12 6 3.563735 -0.079027 -1.555336 13 6 -2.508149 0.947272 0.268003 14 6 -3.471466 0.214606 0.967883 15 6 -1.996284 2.093360 0.884787 16 6 -3.894488 0.599669 2.235101 17 6 -2.412194 2.486471 2.150185 18 6 -3.360891 1.734849 2.831090 19 1 -3.898072 -0.670569 0.509391 20 1 -1.251890 2.687591 0.364210 21 1 -4.641938 0.015493 2.758310 22 1 -1.996192 3.376802 2.606031 23 1 -3.686950 2.036149 3.819040 24 1 3.560691 0.507893 -2.479210 25 1 4.139894 0.490354 -0.829387 26 6 3.010857 -2.144698 -2.707732 27 6 4.097698 -1.477201 -1.860911 28 1 1.734174 -0.708911 4.556212 29 1 3.895975 -0.525797 0.889715 30 1 -0.388390 -0.441078 0.852530 31 1 3.179675 -3.215299 -2.821378 32 1 3.019323 -1.704284 -3.707347 33 1 4.246104 -2.043198 -0.936543 34 1 1.402615 -2.616978 -1.288744 35 1 0.816630 -1.822990 -2.733855 36 1 3.875905 -0.703146 3.311841 37 1 -0.405527 -0.573792 3.302549 38 1 5.054047 -1.446403 -2.383506 39 8 -1.505790 1.739972 -2.274610 40 1 -2.277769 2.274151 -2.475552 41 8 -3.075139 -0.436145 -2.065218 42 1 -2.842039 -1.150403 -2.661920 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.02407 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. Point Number 82 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:34:22 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.757715 -0.292879 -1.134095 2 6 0 1.737371 -0.438830 0.683747 3 6 0 2.940184 -0.529172 1.394107 4 6 0 0.539385 -0.475847 1.395050 5 6 0 2.936002 -0.633171 2.777887 6 6 0 0.541351 -0.565468 2.778692 7 6 0 1.736515 -0.640442 3.475545 8 8 0 -0.452798 -0.463443 -1.245921 9 14 0 -1.797714 0.372803 -1.379224 10 1 0 1.283221 0.911931 -1.630960 11 6 0 1.653442 -1.874298 -2.051044 12 6 0 3.559886 -0.078684 -1.555047 13 6 0 -2.506447 0.946772 0.268207 14 6 0 -3.470344 0.214228 0.967436 15 6 0 -1.995252 2.093158 0.884999 16 6 0 -3.894349 0.599623 2.234239 17 6 0 -2.412173 2.486552 2.149957 18 6 0 -3.361247 1.734958 2.830359 19 1 0 -3.896485 -0.671144 0.508912 20 1 0 -1.250440 2.687297 0.364918 21 1 0 -4.642121 0.015504 2.757038 22 1 0 -1.996572 3.377024 2.605872 23 1 0 -3.687982 2.036413 3.818034 24 1 0 3.557311 0.506840 -2.479873 25 1 0 4.135251 0.492383 -0.829752 26 6 0 3.010128 -2.144942 -2.706798 27 6 0 4.095319 -1.476575 -1.858538 28 1 0 1.736499 -0.709203 4.556007 29 1 0 3.893655 -0.525438 0.886907 30 1 0 -0.390743 -0.441363 0.855644 31 1 0 3.179077 -3.215684 -2.819041 32 1 0 3.020719 -1.705565 -3.706852 33 1 0 4.242389 -2.042055 -0.933634 34 1 0 1.398453 -2.616204 -1.291506 35 1 0 0.816556 -1.822743 -2.738430 36 1 0 3.876622 -0.703049 3.308742 37 1 0 -0.404767 -0.574327 3.304803 38 1 0 5.052497 -1.446010 -2.379671 39 8 0 -1.503091 1.739180 -2.274384 40 1 0 -2.275056 2.273409 -2.475262 41 8 0 -3.070256 -0.438519 -2.064119 42 1 0 -2.836988 -1.150255 -2.663759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.823805 0.000000 3 C 2.801048 1.399833 0.000000 4 C 2.813251 1.393733 2.401391 0.000000 5 C 4.099728 2.420725 1.387690 2.771419 0.000000 6 C 4.106550 2.415636 2.769981 1.386543 2.395608 7 C 4.622773 2.799069 2.406987 2.405966 1.387641 8 O 2.219902 2.919086 4.299581 2.821225 5.263441 9 Si 3.625506 4.172700 5.563506 3.725432 6.379783 10 H 1.386934 2.718212 3.738092 3.411152 4.955498 11 C 1.830999 3.089773 3.915882 3.882313 5.148197 12 C 1.863035 2.909204 3.047044 4.240783 4.412597 13 C 4.656851 4.483587 5.754289 3.545520 6.197981 14 C 5.657401 5.256164 6.467577 4.091086 6.710968 15 C 4.884124 4.514857 5.611981 3.644766 5.944170 16 C 6.639884 5.932847 6.977882 4.638843 6.961970 17 C 5.991511 5.284538 6.189800 4.249399 6.223339 18 C 6.784747 5.943837 6.848148 4.707728 6.728011 19 H 5.900215 5.641354 6.895199 4.527729 7.199485 20 H 4.491935 4.336050 5.382028 3.777582 5.862954 21 H 7.496260 6.723307 7.723056 5.380004 7.605864 22 H 6.445945 5.674296 6.410796 4.768835 6.359367 23 H 7.720415 6.736842 7.509343 5.482056 7.217046 24 H 2.385208 3.770275 4.057326 5.008850 5.415690 25 H 2.522288 2.984572 2.723474 4.337910 3.964862 26 C 2.733509 4.003314 4.408290 5.071056 5.689703 27 C 2.718519 3.619399 3.579330 4.922596 4.853018 28 H 5.705351 3.881687 3.388049 3.388094 2.146228 29 H 2.949707 2.167565 1.079987 3.392904 2.122383 30 H 2.932061 2.135046 3.375311 1.075772 3.846953 31 H 3.660888 4.696697 5.002502 5.677433 6.168798 32 H 3.195300 4.746468 5.235472 5.805052 6.573359 33 H 3.045226 3.385464 3.066419 4.646290 4.179353 34 H 2.356202 2.959299 3.734321 3.540722 4.780841 35 H 2.408352 3.804526 4.822964 4.356216 6.028010 36 H 4.939313 3.396587 2.138452 3.853698 1.082338 37 H 4.945641 3.387779 3.852466 2.132669 3.382580 38 H 3.706314 4.624825 4.420843 5.963046 5.633885 39 O 4.007789 4.898455 6.192409 4.747926 7.131553 40 H 4.964656 5.782314 7.072850 5.518950 7.949775 41 O 4.918888 5.537512 6.934906 4.999675 7.717387 42 H 4.917953 5.712853 7.087153 5.322467 7.950240 6 7 8 9 10 6 C 0.000000 7 C 1.385512 0.000000 8 O 4.146837 5.207367 0.000000 9 Si 4.862083 6.089847 1.589301 0.000000 10 H 4.709364 5.356467 2.248037 3.137864 0.000000 11 C 5.126025 5.663258 2.659884 4.172683 2.841937 12 C 5.303754 5.380252 4.042924 5.379464 2.484005 13 C 4.228295 5.550585 2.915264 1.883022 4.239060 14 C 4.470154 5.842299 3.803126 2.886114 5.462127 15 C 4.133851 5.301847 3.668268 2.850499 4.298107 16 C 4.618365 5.897901 5.008582 4.183831 6.468734 17 C 4.293418 5.361613 4.906487 4.159401 5.516403 18 C 4.530442 5.660916 5.468830 4.692621 6.492443 19 H 4.985726 6.366518 3.870602 3.009938 5.823619 20 H 4.429142 5.447178 3.627423 2.949309 3.681697 21 H 5.215973 6.452404 5.814077 5.032592 7.427501 22 H 4.691926 5.552685 5.654090 4.994585 5.897836 23 H 5.073192 6.058715 6.508405 5.775137 7.461157 24 H 6.156166 6.332343 4.306398 5.468609 2.460942 25 H 5.201542 5.056957 4.704997 5.959555 2.991994 26 C 6.219341 6.488989 4.117457 5.587203 3.672071 27 C 5.913096 5.891987 4.699692 6.194980 3.696572 28 H 2.146599 1.082647 6.206109 6.992022 6.411871 29 H 3.849467 3.371576 4.841948 6.191435 3.901288 30 H 2.140634 3.380642 2.102597 2.763526 3.288885 31 H 6.731706 6.952314 4.820794 6.302282 4.694998 32 H 7.036290 7.373635 4.434453 5.740624 3.765569 33 H 5.446040 5.261633 4.963297 6.520194 4.238982 34 H 4.637527 5.171335 2.839646 4.376911 3.546300 35 H 5.665256 6.391999 2.384647 3.674544 2.987090 36 H 3.379928 2.147510 6.288581 7.438587 5.808145 37 H 1.082595 2.149096 4.552328 4.977697 5.424023 38 H 6.909016 6.777037 5.706059 7.157819 4.508647 39 O 5.918169 7.015649 2.648094 1.659849 2.976889 40 H 6.602682 7.745666 3.510309 2.245319 3.902282 41 O 6.042569 7.337145 2.742472 1.657313 4.578657 42 H 6.432374 7.672542 2.857680 2.247182 4.721801 11 12 13 14 15 11 C 0.000000 12 C 2.665478 0.000000 13 C 5.535525 6.416869 0.000000 14 C 6.302884 7.474814 1.398084 0.000000 15 C 6.137916 6.444398 1.398554 2.390203 0.000000 16 C 7.433836 8.389541 2.431474 1.390359 2.767249 17 C 7.293466 7.481509 2.433268 2.771559 1.388778 18 C 7.874130 8.391851 2.813635 2.407281 2.403888 19 H 6.229177 7.759408 2.146578 1.084308 3.376018 20 H 5.922630 5.871639 2.148565 3.377435 1.085463 21 H 8.143900 9.266923 3.409199 2.148308 3.850596 22 H 7.911122 7.754315 3.410392 3.854835 2.147026 23 H 8.847065 9.266889 3.896745 3.390227 3.386924 24 H 3.078707 1.094600 6.671930 7.833103 6.683541 25 H 3.640345 1.087757 6.747157 7.819996 6.563986 26 C 1.530966 2.428618 6.988701 7.814230 7.477721 27 C 2.481533 1.527381 7.347038 8.251315 7.573971 28 H 6.709506 6.408375 6.255403 6.390758 5.937633 29 H 3.933133 2.504822 6.596324 7.401491 6.444864 30 H 3.831557 4.642245 2.597731 3.150594 2.999851 31 H 2.171796 3.403449 7.693005 8.385494 8.287182 32 H 2.153978 2.750946 7.306541 8.226085 7.789438 33 H 2.824782 2.169513 7.478254 8.257792 7.701659 34 H 1.091943 3.343688 5.511420 6.067896 6.199395 35 H 1.084221 3.459479 5.268057 6.021645 6.030736 36 H 5.919600 4.913919 7.260188 7.765373 6.940620 37 H 5.883132 6.291445 3.993960 3.934827 3.937076 38 H 3.441657 2.185743 8.359085 9.305823 8.535487 39 O 4.803208 5.427320 2.845945 4.087170 3.217021 40 H 5.728572 6.358120 3.056163 4.185822 3.376704 41 O 4.937100 6.659385 2.770678 3.126735 4.032656 42 H 4.589512 6.580084 3.619835 3.930462 4.880772 16 17 18 19 20 16 C 0.000000 17 C 2.400927 0.000000 18 C 1.388720 1.388734 0.000000 19 H 2.142803 3.855808 3.385989 0.000000 20 H 3.852661 2.139226 3.382433 4.278015 0.000000 21 H 1.083363 3.383385 2.145352 2.466076 4.936012 22 H 3.384321 1.083292 2.146885 4.939087 2.460551 23 H 2.148339 2.147742 1.083113 4.280728 4.276596 24 H 8.818089 7.809567 8.807570 8.116623 5.996807 25 H 8.594999 7.464860 8.434328 8.225242 5.937217 26 C 8.922907 8.627871 9.290218 7.759779 7.137115 27 C 9.213914 8.609405 9.375504 8.373916 7.131530 28 H 6.229774 5.763107 5.910905 6.936205 6.166299 29 H 7.983362 7.101468 7.843469 7.800666 6.087352 30 H 3.906332 3.786042 4.178488 3.530333 3.281525 31 H 9.493448 9.405771 9.959940 8.222745 8.037624 32 H 9.403649 9.021772 9.762265 8.166420 7.356585 33 H 9.122520 8.619745 9.287020 8.378640 7.363706 34 H 7.126442 7.238969 7.653570 5.921245 6.155282 35 H 7.265529 7.272623 7.818100 5.838165 5.851812 36 H 7.952326 7.145998 7.652416 8.262038 6.815226 37 H 3.834246 3.838272 3.781358 4.474201 4.471720 38 H 10.272236 9.576214 10.394905 9.435498 8.021472 39 O 5.229186 4.578186 5.432418 4.391439 2.815790 40 H 5.253862 4.632157 5.442366 4.494966 3.047583 41 O 4.498083 5.171804 5.363263 2.712426 4.356911 42 H 5.307586 6.048033 6.227731 3.379042 5.139730 21 22 23 24 25 21 H 0.000000 22 H 4.280373 0.000000 23 H 2.473897 2.475367 0.000000 24 H 9.741526 8.059056 9.720983 0.000000 25 H 9.493931 7.597626 9.229785 1.748463 0.000000 26 C 9.647690 9.153339 10.243136 2.717141 3.427052 27 C 9.993632 8.977723 10.253991 2.146962 2.221889 28 H 6.666955 5.868228 6.124378 7.368699 6.016994 29 H 8.754968 7.271783 8.522665 3.537505 2.010286 30 H 4.679555 4.496895 5.078082 5.254703 4.919052 31 H 10.134316 9.984029 10.899165 3.757031 4.315241 32 H 10.171680 9.531863 10.753278 2.586144 3.788253 33 H 9.838146 8.989947 10.104604 3.058930 2.538828 34 H 7.733378 7.914199 8.580564 3.978227 4.167325 35 H 7.960934 7.969494 8.841447 3.606321 4.473992 36 H 8.566777 7.185780 8.061468 5.922319 4.315447 37 H 4.313132 4.316888 4.225976 7.094327 6.232511 38 H 11.068307 9.889726 11.266535 2.461554 2.645932 39 O 6.175741 5.171359 6.479171 5.212346 5.952509 40 H 6.170745 5.207056 6.454309 6.094038 6.853597 41 O 5.091213 6.125355 6.411443 6.707548 7.369503 42 H 5.831170 6.997969 7.272737 6.608089 7.394184 26 27 28 29 30 26 C 0.000000 27 C 1.530980 0.000000 28 H 7.512111 6.877447 0.000000 29 H 4.039570 2.912524 4.260209 0.000000 30 H 5.211439 5.344455 4.276632 4.285337 0.000000 31 H 1.089785 2.187822 7.921793 4.634878 5.826130 32 H 1.092370 2.150225 8.421211 4.822586 5.835465 33 H 2.161750 1.094004 6.179978 2.395017 5.218203 34 H 2.196049 2.982174 6.159898 3.916991 3.541386 35 H 2.217334 3.412379 7.436066 4.928956 4.035239 36 H 6.246326 5.229432 2.477061 2.428399 4.929155 37 H 7.089971 6.908322 2.483692 4.932043 2.452805 38 H 2.183298 1.090277 7.722846 3.586210 6.411353 39 O 5.970136 6.469637 7.946305 6.651851 3.973558 40 H 6.892649 7.417844 8.627125 7.562455 4.692075 41 O 6.347912 7.243292 8.185611 7.563872 3.962930 42 H 5.931274 6.986540 8.557823 7.635390 4.344289 31 32 33 34 35 31 H 0.000000 32 H 1.758905 0.000000 33 H 2.462275 3.049007 0.000000 34 H 2.421437 3.048755 2.923301 0.000000 35 H 2.743773 2.410375 3.878365 1.749792 0.000000 36 H 6.659552 7.138359 4.463684 5.564510 6.869208 37 H 7.571141 7.885237 6.458686 5.342933 6.290536 38 H 2.614287 2.440676 1.761411 3.988169 4.267767 39 O 6.838861 5.863709 7.007559 5.324883 4.275909 40 H 7.745702 6.737528 7.967241 6.229308 5.138657 41 O 6.880168 6.434591 7.571268 5.030766 4.180679 42 H 6.362637 5.975713 7.342085 4.687329 3.715669 36 37 38 39 40 36 H 0.000000 37 H 4.283326 0.000000 38 H 5.855998 7.928103 0.000000 39 O 8.128782 6.138889 7.289188 0.000000 40 H 8.953053 6.709451 8.218045 0.960044 0.000000 41 O 8.786167 5.995715 8.191076 2.691206 2.855860 42 H 8.996851 6.470791 7.900137 3.206203 3.474591 41 42 41 O 0.000000 42 H 0.959454 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3711457 0.1986728 0.1454416 Leave Link 202 at Thu Mar 1 16:34:22 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2010.0662572534 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030754980 Hartrees. Nuclear repulsion after empirical dispersion term = 2010.0631817553 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3555 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 394.620 Ang**2 GePol: Cavity volume = 498.217 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152685133 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2010.0479132420 Hartrees. Leave Link 301 at Thu Mar 1 16:34:23 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44189 LenP2D= 95300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 16:34:26 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:34:26 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45992427253 Leave Link 401 at Thu Mar 1 16:34:34 2018, MaxMem= 3087007744 cpu: 99.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2031 285. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1030. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-14 for 1226 1159. E= -1478.99132170689 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99132170689 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=1.21D-03 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -1478.99135156522 Delta-E= -0.000029858330 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99135156522 IErMin= 2 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.103D+01 Coeff: -0.259D-01 0.103D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=3.81D-04 DE=-2.99D-05 OVMax= 5.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.08D+00 E= -1478.99135265757 Delta-E= -0.000001092345 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99135265757 IErMin= 3 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.541D+00 0.512D+00 Coeff: -0.533D-01 0.541D+00 0.512D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.26D-04 DE=-1.09D-06 OVMax= 2.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.44D-01 E= -1478.99135361939 Delta-E= -0.000000961823 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99135361939 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.167D-01 0.174D+00 0.821D+00 Coeff: -0.115D-01 0.167D-01 0.174D+00 0.821D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=7.22D-05 DE=-9.62D-07 OVMax= 1.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.81D-01 E= -1478.99135368907 Delta-E= -0.000000069674 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99135368907 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-09 BMatP= 6.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.507D-01 0.129D-01 0.332D+00 0.705D+00 Coeff: 0.558D-03-0.507D-01 0.129D-01 0.332D+00 0.705D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.47D-05 DE=-6.97D-08 OVMax= 3.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.08D+00 9.09D-01 E= -1478.99135369884 Delta-E= -0.000000009770 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99135369884 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.236D-01-0.155D-01 0.465D-01 0.293D+00 0.698D+00 Coeff: 0.154D-02-0.236D-01-0.155D-01 0.465D-01 0.293D+00 0.698D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=7.37D-06 DE=-9.77D-09 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.11D+00 9.91D-01 CP: 9.34D-01 E= -1478.99135369983 Delta-E= -0.000000000991 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99135369983 IErMin= 7 ErrMin= 3.38D-07 ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.257D-02-0.780D-02-0.244D-01 0.295D-01 0.287D+00 Coeff-Com: 0.718D+00 Coeff: 0.511D-03-0.257D-02-0.780D-02-0.244D-01 0.295D-01 0.287D+00 Coeff: 0.718D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=2.29D-06 DE=-9.91D-10 OVMax= 4.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.15D+00 1.12D+00 1.11D+00 1.01D+00 CP: 1.05D+00 9.67D-01 E= -1478.99135370016 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99135370016 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-04 0.195D-02-0.131D-02-0.169D-01-0.237D-01 0.388D-01 Coeff-Com: 0.316D+00 0.685D+00 Coeff: 0.393D-04 0.195D-02-0.131D-02-0.169D-01-0.237D-01 0.388D-01 Coeff: 0.316D+00 0.685D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=7.14D-07 DE=-3.29D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1478.99135370 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0037 KE= 1.473604594600D+03 PE=-7.500009682477D+03 EE= 2.537365820936D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 16:50:09 2018, MaxMem= 3087007744 cpu: 11156.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 16:50:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.67677026D+02 Leave Link 801 at Thu Mar 1 16:50:10 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 16:50:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 16:50:10 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 16:50:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 16:50:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44189 LenP2D= 95300. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 16:50:33 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 16:50:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 16:55:06 2018, MaxMem= 3087007744 cpu: 3268.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.60355806D+00-7.20068078D-01 1.19382692D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006769482 0.001055557 -0.001575308 2 6 -0.001226694 0.000041449 -0.000328373 3 6 -0.000857171 0.000082637 -0.000897529 4 6 -0.000670252 -0.000126202 0.000590116 5 6 -0.000004572 0.000009598 -0.000887237 6 6 0.000086152 -0.000168134 0.000583969 7 6 0.000465096 -0.000101306 -0.000096197 8 8 0.003244552 0.001045075 0.001095091 9 14 0.003667780 -0.000149468 0.001058296 10 1 0.000052881 0.000148041 -0.000027945 11 6 -0.000953522 0.000294664 -0.001058123 12 6 -0.001861684 0.000168150 0.000135863 13 6 0.000826604 -0.000242329 0.000098336 14 6 0.000545770 -0.000183661 -0.000217691 15 6 0.000501340 -0.000097554 0.000102290 16 6 0.000068760 -0.000023860 -0.000419892 17 6 0.000010650 0.000038806 -0.000111408 18 6 -0.000172546 0.000051974 -0.000355741 19 1 0.000064845 -0.000023347 -0.000019365 20 1 0.000058819 -0.000011989 0.000029039 21 1 -0.000007111 0.000000406 -0.000052084 22 1 -0.000015502 0.000008843 -0.000006597 23 1 -0.000041867 0.000010527 -0.000041444 24 1 -0.000137698 -0.000042711 -0.000026285 25 1 -0.000189324 0.000081755 -0.000016372 26 6 -0.000357664 -0.000117917 0.000450720 27 6 -0.001152690 0.000307653 0.001140715 28 1 0.000094114 -0.000011650 -0.000009429 29 1 -0.000094806 0.000014698 -0.000113473 30 1 -0.000094464 -0.000011934 0.000127510 31 1 -0.000024370 -0.000014789 0.000094678 32 1 0.000055803 -0.000052552 0.000022281 33 1 -0.000150140 0.000046776 0.000116439 34 1 -0.000167325 0.000030457 -0.000112457 35 1 -0.000001409 0.000009347 -0.000182790 36 1 0.000027896 0.000004191 -0.000125865 37 1 0.000031606 -0.000021837 0.000091054 38 1 -0.000063827 0.000016601 0.000154665 39 8 0.001740280 -0.000509104 0.000143471 40 1 0.000109998 -0.000029699 0.000011693 41 8 0.003160452 -0.001549658 0.000699295 42 1 0.000200722 0.000022496 -0.000063915 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769482 RMS 0.000931189 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 16:55:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 300 Point Number: 82 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.757715 -0.292879 -1.134095 2 6 1.737371 -0.438830 0.683747 3 6 2.940184 -0.529172 1.394107 4 6 0.539385 -0.475847 1.395050 5 6 2.936002 -0.633171 2.777887 6 6 0.541351 -0.565468 2.778692 7 6 1.736515 -0.640442 3.475545 8 8 -0.452798 -0.463443 -1.245921 9 14 -1.797714 0.372803 -1.379224 10 1 1.283221 0.911931 -1.630960 11 6 1.653442 -1.874298 -2.051044 12 6 3.559886 -0.078684 -1.555047 13 6 -2.506447 0.946772 0.268207 14 6 -3.470344 0.214228 0.967436 15 6 -1.995252 2.093158 0.884999 16 6 -3.894349 0.599623 2.234239 17 6 -2.412173 2.486552 2.149957 18 6 -3.361247 1.734958 2.830359 19 1 -3.896485 -0.671144 0.508912 20 1 -1.250440 2.687297 0.364918 21 1 -4.642121 0.015504 2.757038 22 1 -1.996572 3.377024 2.605872 23 1 -3.687982 2.036413 3.818034 24 1 3.557311 0.506840 -2.479873 25 1 4.135251 0.492383 -0.829752 26 6 3.010128 -2.144942 -2.706798 27 6 4.095319 -1.476575 -1.858538 28 1 1.736499 -0.709203 4.556007 29 1 3.893655 -0.525438 0.886907 30 1 -0.390743 -0.441363 0.855644 31 1 3.179077 -3.215684 -2.819041 32 1 3.020719 -1.705565 -3.706852 33 1 4.242389 -2.042055 -0.933634 34 1 1.398453 -2.616204 -1.291506 35 1 0.816556 -1.822743 -2.738430 36 1 3.876622 -0.703049 3.308742 37 1 -0.404767 -0.574327 3.304803 38 1 5.052497 -1.446010 -2.379671 39 8 -1.503091 1.739180 -2.274384 40 1 -2.275056 2.273409 -2.475262 41 8 -3.070256 -0.438519 -2.064119 42 1 -2.836988 -1.150255 -2.663759 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.13558 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. Point Number 83 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 16:55:06 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.752291 -0.292044 -1.135348 2 6 0 1.734832 -0.438747 0.683071 3 6 0 2.938412 -0.529002 1.392253 4 6 0 0.538000 -0.476112 1.396275 5 6 0 2.935992 -0.633150 2.776057 6 6 0 0.541530 -0.565818 2.779901 7 6 0 1.737475 -0.640651 3.475348 8 8 0 -0.447764 -0.461815 -1.244228 9 14 0 -1.794459 0.372677 -1.378287 10 1 0 1.284402 0.915767 -1.631740 11 6 0 1.651471 -1.873698 -2.053217 12 6 0 3.556023 -0.078332 -1.554772 13 6 0 -2.504732 0.946272 0.268410 14 6 0 -3.469208 0.213846 0.966983 15 6 0 -1.994210 2.092955 0.885210 16 6 0 -3.894203 0.599570 2.233367 17 6 0 -2.412150 2.486632 2.149727 18 6 0 -3.361604 1.735063 2.829619 19 1 0 -3.894878 -0.671727 0.508425 20 1 0 -1.248980 2.687005 0.365630 21 1 0 -4.642297 0.015508 2.755752 22 1 0 -1.996954 3.377246 2.605712 23 1 0 -3.689022 2.036675 3.817017 24 1 0 3.553898 0.505804 -2.480543 25 1 0 4.130598 0.494420 -0.830136 26 6 0 3.009381 -2.145184 -2.705865 27 6 0 4.092931 -1.475931 -1.856192 28 1 0 1.738819 -0.709490 4.555804 29 1 0 3.891333 -0.525076 0.884109 30 1 0 -0.393094 -0.441660 0.858765 31 1 0 3.178476 -3.216062 -2.816712 32 1 0 3.022070 -1.706841 -3.706350 33 1 0 4.238696 -2.040893 -0.930761 34 1 0 1.394334 -2.615461 -1.294240 35 1 0 0.816470 -1.822532 -2.742949 36 1 0 3.877333 -0.702944 3.305655 37 1 0 -0.404007 -0.574868 3.307059 38 1 0 5.050923 -1.445585 -2.375886 39 8 0 -1.500391 1.738396 -2.274166 40 1 0 -2.272336 2.272687 -2.474975 41 8 0 -3.065352 -0.440906 -2.063016 42 1 0 -2.831911 -1.150082 -2.665615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.824411 0.000000 3 C 2.802106 1.399889 0.000000 4 C 2.813805 1.393722 2.400998 0.000000 5 C 4.100804 2.420985 1.387720 2.771069 0.000000 6 C 4.107319 2.415950 2.769832 1.386536 2.395412 7 C 4.623880 2.799568 2.407073 2.405901 1.387627 8 O 2.209281 2.911828 4.292055 2.818545 5.257552 9 Si 3.616671 4.166954 5.557786 3.722768 6.375534 10 H 1.387132 2.719549 3.737330 3.415160 4.955357 11 C 1.831468 3.090842 3.916080 3.884850 5.148867 12 C 1.864145 2.907676 3.044586 4.239737 4.410028 13 C 4.650399 4.479299 5.750415 3.543088 6.195510 14 C 5.651528 5.252477 6.464539 4.088771 6.709451 15 C 4.879258 4.511777 5.609146 3.643266 5.942545 16 C 6.635218 5.930224 6.976086 4.637051 6.961730 17 C 5.987932 5.282649 6.188402 4.248403 6.223179 18 C 6.781007 5.941951 6.847059 4.706451 6.728374 19 H 5.893782 5.637235 6.891689 4.525147 7.197529 20 H 4.487238 4.332924 5.378746 3.776352 5.860681 21 H 7.491730 6.720873 7.721579 5.378230 7.606027 22 H 6.443296 5.673145 6.410078 4.768343 6.359737 23 H 7.717301 6.735541 7.508998 5.481040 7.218197 24 H 2.385770 3.769566 4.055637 5.008943 5.413951 25 H 2.523494 2.983336 2.721712 4.336542 3.962717 26 C 2.735128 4.002660 4.405865 5.071595 5.687099 27 C 2.720257 3.617214 3.575190 4.920946 4.848352 28 H 5.706457 3.882187 3.388164 3.388075 2.146288 29 H 2.950933 2.167571 1.079946 3.392573 2.122221 30 H 2.932840 2.135169 3.375081 1.075658 3.846491 31 H 3.662085 4.695324 4.999331 5.677033 6.165168 32 H 3.197505 4.746795 5.233551 5.807072 6.571288 33 H 3.046725 3.382405 3.061527 4.643144 4.173641 34 H 2.356193 2.960369 3.735604 3.542456 4.782634 35 H 2.408845 3.807344 4.824495 4.361602 6.030459 36 H 4.940359 3.396771 2.138442 3.853352 1.082343 37 H 4.946169 3.387989 3.852318 2.132657 3.382448 38 H 3.708175 4.622488 4.416072 5.961170 5.628099 39 O 3.999941 4.894064 6.187623 4.746706 7.128146 40 H 4.956821 5.777761 7.068013 5.517287 7.946314 41 O 4.908403 5.530169 6.927613 4.995206 7.711661 42 H 4.908447 5.707437 7.081571 5.320666 7.946553 6 7 8 9 10 6 C 0.000000 7 C 1.385472 0.000000 8 O 4.145255 5.204004 0.000000 9 Si 4.860879 6.087624 1.589948 0.000000 10 H 4.712699 5.358177 2.246842 3.136650 0.000000 11 C 5.128504 5.665054 2.656062 4.168473 2.844908 12 C 5.302283 5.378237 4.034081 5.372356 2.480810 13 C 4.227732 5.549694 2.915801 1.882846 4.238990 14 C 4.469963 5.842227 3.804615 2.886226 5.462862 15 C 4.133873 5.301594 3.667813 2.850032 4.297686 16 C 4.618718 5.898853 5.009805 4.183832 6.469697 17 C 4.294042 5.362514 4.906229 4.158994 5.516484 18 C 4.531112 5.662296 5.469275 4.692389 6.493099 19 H 4.985231 6.366082 3.872783 3.010352 5.824550 20 H 4.428938 5.446335 3.626108 2.948713 3.680325 21 H 5.216377 6.453670 5.815650 5.032696 7.428749 22 H 4.692760 5.553893 5.653355 4.994065 5.897642 23 H 5.074066 6.060667 6.508794 5.774898 7.461925 24 H 6.155892 6.331381 4.298611 5.462382 2.457468 25 H 5.199797 5.054960 4.695451 5.951604 2.986793 26 C 6.219189 6.487585 4.113632 5.583813 3.674061 27 C 5.910509 5.888225 4.692637 6.189273 3.695732 28 H 2.146619 1.082647 6.203456 6.990606 6.413552 29 H 3.849269 3.371496 4.833382 6.184870 3.898924 30 H 2.140024 3.380153 2.103800 2.762493 3.295332 31 H 6.730480 6.949766 4.817489 6.299063 4.697200 32 H 7.037505 7.373177 4.433044 5.739619 3.768497 33 H 5.441866 5.256480 4.955266 6.513414 4.238050 34 H 4.639713 5.173644 2.834434 4.370861 3.549023 35 H 5.670697 6.396274 2.386630 3.673989 2.991994 36 H 3.379764 2.147479 6.282201 7.434077 5.807011 37 H 1.082597 2.149092 4.552901 4.978319 5.428117 38 H 6.905849 6.772281 5.699475 7.152659 4.507374 39 O 5.917975 7.014310 2.647587 1.659597 2.973970 40 H 6.602172 7.744189 3.510171 2.245246 3.899059 41 O 6.039788 7.333521 2.742739 1.657088 4.576781 42 H 6.432349 7.671391 2.859756 2.247735 4.720239 11 12 13 14 15 11 C 0.000000 12 C 2.664414 0.000000 13 C 5.533191 6.411439 0.000000 14 C 6.300857 7.469838 1.398093 0.000000 15 C 6.136749 6.439961 1.398556 2.390263 0.000000 16 C 7.432789 8.385429 2.431437 1.390372 2.767254 17 C 7.293163 7.478064 2.433235 2.771608 1.388761 18 C 7.873764 8.388376 2.813577 2.407300 2.403867 19 H 6.226455 7.754020 2.146633 1.084301 3.376088 20 H 5.921440 5.867120 2.148608 3.377507 1.085461 21 H 8.142899 9.262931 3.409161 2.148295 3.850595 22 H 7.911324 7.751529 3.410345 3.854875 2.146983 23 H 8.847120 9.263911 3.896683 3.390239 3.386893 24 H 3.076340 1.094655 6.667664 7.829092 6.680483 25 H 3.640052 1.087787 6.740814 7.814436 6.558277 26 C 1.530873 2.428108 6.986333 7.811974 7.476200 27 C 2.481484 1.527222 7.342353 8.246914 7.570041 28 H 6.711346 6.406226 6.255479 6.391849 5.938220 29 H 3.932383 2.502030 6.591934 7.398002 6.441560 30 H 3.835442 4.642488 2.594974 3.147042 2.998091 31 H 2.171776 3.402996 7.690374 8.382858 8.285323 32 H 2.153888 2.750715 7.306385 8.225920 7.789990 33 H 2.825171 2.169580 7.472281 8.252094 7.696465 34 H 1.091960 3.343322 5.507316 6.064003 6.196888 35 H 1.084240 3.458200 5.269245 6.023078 6.032786 36 H 5.919681 4.910920 7.257790 7.764119 6.939065 37 H 5.885958 6.290134 3.995034 3.936176 3.938448 38 H 3.441463 2.185940 8.354711 9.301672 8.531701 39 O 4.798987 5.420825 2.846200 4.087241 3.217332 40 H 5.724217 6.351679 3.056067 4.185499 3.376463 41 O 4.929646 6.650743 2.770217 3.126130 4.032349 42 H 4.582507 6.571782 3.620807 3.932202 4.881331 16 17 18 19 20 16 C 0.000000 17 C 2.400933 0.000000 18 C 1.388712 1.388730 0.000000 19 H 2.142807 3.855850 3.385994 0.000000 20 H 3.852665 2.139185 3.382397 4.278112 0.000000 21 H 1.083356 3.383383 2.145345 2.466050 4.936009 22 H 3.384327 1.083284 2.146897 4.939120 2.460460 23 H 2.148329 2.147725 1.083110 4.280723 4.276541 24 H 8.814984 7.807483 8.805286 8.112014 5.993828 25 H 8.590316 7.460297 8.430071 8.219484 5.931033 26 C 8.921276 8.626905 9.289098 7.757031 7.135669 27 C 9.210130 8.606123 9.372161 8.369184 7.127590 28 H 6.232037 5.764976 5.913533 6.936947 6.166091 29 H 7.981221 7.099723 7.842087 7.796648 6.083511 30 H 3.902750 3.783922 4.175457 3.526777 3.280895 31 H 9.491319 9.404325 9.958280 8.219642 8.035912 32 H 9.403967 9.022726 9.763037 8.165780 7.357226 33 H 9.117445 8.615198 9.282395 8.372628 7.358549 34 H 7.123837 7.237511 7.651942 5.916372 6.152920 35 H 7.267788 7.275380 7.820889 5.838886 5.853655 36 H 7.952554 7.146129 7.653280 8.260310 6.812825 37 H 3.835829 3.839900 3.783003 4.475255 4.472784 38 H 10.268551 9.572928 10.391555 9.431090 8.017668 39 O 5.229255 4.578426 5.432563 4.391477 2.816308 40 H 5.253404 4.631758 5.441898 4.494763 3.047614 41 O 4.497609 5.171494 5.362880 2.711770 4.356760 42 H 5.309404 6.048917 6.229144 3.381310 5.139781 21 22 23 24 25 21 H 0.000000 22 H 4.280378 0.000000 23 H 2.473891 2.475375 0.000000 24 H 9.738418 8.057737 9.719193 0.000000 25 H 9.489555 7.593592 9.226106 1.748300 0.000000 26 C 9.646037 9.152785 10.242291 2.715696 3.426806 27 C 9.989926 8.974888 10.250975 2.146542 2.221822 28 H 6.669667 5.870287 6.127698 7.367606 6.014845 29 H 8.753178 7.270760 8.522106 3.535174 2.008795 30 H 4.675820 4.495357 5.075090 5.256178 4.918579 31 H 10.132122 9.982959 10.897712 3.755827 4.315171 32 H 10.171911 9.533136 10.754242 2.584810 3.787743 33 H 9.833169 8.985889 10.100330 3.058829 2.539611 34 H 7.730805 7.913469 8.579500 3.976597 4.168201 35 H 7.963181 7.972530 8.844552 3.603265 4.473317 36 H 8.567536 7.186454 8.063295 5.919946 4.313072 37 H 4.314578 4.318399 4.227473 7.094307 6.230763 38 H 11.064674 9.886789 11.263428 2.461698 2.645744 39 O 6.175758 5.171616 6.479320 5.206506 5.944807 40 H 6.170258 5.206656 6.453825 6.088260 6.845823 41 O 5.090736 6.125094 6.411096 6.699631 7.360470 42 H 5.833294 6.998624 7.274240 6.599603 7.385790 26 27 28 29 30 26 C 0.000000 27 C 1.530987 0.000000 28 H 7.510484 6.873352 0.000000 29 H 4.036149 2.907579 4.260125 0.000000 30 H 5.213963 5.344635 4.276083 4.285314 0.000000 31 H 1.089798 2.187894 7.918933 4.630944 5.827740 32 H 1.092372 2.150151 8.420489 4.819180 5.839889 33 H 2.161732 1.094008 6.174497 2.390003 5.216649 34 H 2.195956 2.982741 6.162338 3.917897 3.543407 35 H 2.216831 3.411988 7.440523 4.928866 4.042548 36 H 6.242737 5.223854 2.477127 2.428110 4.928700 37 H 7.090300 6.906050 2.483786 4.931847 2.451939 38 H 2.183167 1.090299 7.717524 3.580440 6.411564 39 O 5.967126 6.464661 7.945634 6.645952 3.974167 40 H 6.889661 7.412938 8.626389 7.556568 4.691807 41 O 6.341940 7.235680 8.182968 7.555666 3.959516 42 H 5.925583 6.979597 8.557720 7.628445 4.344069 31 32 33 34 35 31 H 0.000000 32 H 1.758883 0.000000 33 H 2.462092 3.048880 0.000000 34 H 2.421117 3.048506 2.924491 0.000000 35 H 2.743436 2.409605 3.878575 1.749692 0.000000 36 H 6.654888 7.134949 4.457343 5.566151 6.870806 37 H 7.570381 7.887159 6.454691 5.345091 6.296732 38 H 2.614378 2.440212 1.761388 3.988635 4.267015 39 O 6.836140 5.862888 7.001776 5.319375 4.274086 40 H 7.743030 6.736740 7.961476 6.223551 5.136473 41 O 6.874223 6.431162 7.562478 5.020807 4.176092 42 H 6.357347 5.971783 7.334626 4.678583 3.710640 36 37 38 39 40 36 H 0.000000 37 H 4.283256 0.000000 38 H 5.848823 7.925293 0.000000 39 O 8.124927 6.140302 7.284764 0.000000 40 H 8.949217 6.710524 8.213738 0.960048 0.000000 41 O 8.780214 5.994864 8.184204 2.691291 2.856952 42 H 8.992771 6.472899 7.893689 3.204603 3.473444 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3713629 0.1988803 0.1455842 Leave Link 202 at Thu Mar 1 16:55:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2010.7134676777 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030757756 Hartrees. Nuclear repulsion after empirical dispersion term = 2010.7103919020 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3554 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 394.465 Ang**2 GePol: Cavity volume = 498.039 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152655786 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2010.6951263234 Hartrees. Leave Link 301 at Thu Mar 1 16:55:08 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44188 LenP2D= 95316. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 16:55:11 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 16:55:11 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45978035178 Leave Link 401 at Thu Mar 1 16:55:19 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1968 1704. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 4.73D-14 for 1292 1265. E= -1478.99158866563 DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99158866563 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.704 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.24D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 E= -1478.99161872757 Delta-E= -0.000030061948 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99161872757 IErMin= 2 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.102D+01 Coeff: -0.248D-01 0.102D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.84D-04 DE=-3.01D-05 OVMax= 5.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 1.08D+00 E= -1478.99161981146 Delta-E= -0.000001083884 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99161981146 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-01 0.541D+00 0.512D+00 Coeff: -0.530D-01 0.541D+00 0.512D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.25D-04 DE=-1.08D-06 OVMax= 2.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.45D-01 E= -1478.99162078481 Delta-E= -0.000000973351 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99162078481 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.177D-01 0.174D+00 0.819D+00 Coeff: -0.116D-01 0.177D-01 0.174D+00 0.819D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=7.17D-05 DE=-9.73D-07 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.78D-01 E= -1478.99162085453 Delta-E= -0.000000069720 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99162085453 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-09 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.500D-01 0.132D-01 0.330D+00 0.706D+00 Coeff: 0.496D-03-0.500D-01 0.132D-01 0.330D+00 0.706D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=2.43D-05 DE=-6.97D-08 OVMax= 3.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.08D+00 9.08D-01 E= -1478.99162086406 Delta-E= -0.000000009527 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99162086406 IErMin= 6 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.235D-01-0.153D-01 0.469D-01 0.294D+00 0.696D+00 Coeff: 0.151D-02-0.235D-01-0.153D-01 0.469D-01 0.294D+00 0.696D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.20D-08 MaxDP=7.22D-06 DE=-9.53D-09 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.10D+00 9.90D-01 CP: 9.31D-01 E= -1478.99162086519 Delta-E= -0.000000001130 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99162086519 IErMin= 7 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.260D-02-0.773D-02-0.239D-01 0.298D-01 0.285D+00 Coeff-Com: 0.719D+00 Coeff: 0.505D-03-0.260D-02-0.773D-02-0.239D-01 0.298D-01 0.285D+00 Coeff: 0.719D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.25D-06 DE=-1.13D-09 OVMax= 4.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.11D+00 1.01D+00 CP: 1.04D+00 9.64D-01 E= -1478.99162086555 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99162086555 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-04 0.190D-02-0.133D-02-0.167D-01-0.235D-01 0.389D-01 Coeff-Com: 0.317D+00 0.684D+00 Coeff: 0.414D-04 0.190D-02-0.133D-02-0.167D-01-0.235D-01 0.389D-01 Coeff: 0.317D+00 0.684D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=7.02D-07 DE=-3.60D-10 OVMax= 1.74D-06 Error on total polarization charges = 0.00899 SCF Done: E(RM062X) = -1478.99162087 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0037 KE= 1.473602507891D+03 PE=-7.501290243487D+03 EE= 2.538000988406D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 17:11:01 2018, MaxMem= 3087007744 cpu: 11239.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:11:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.65197168D+02 Leave Link 801 at Thu Mar 1 17:11:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:11:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:11:02 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:11:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:11:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44188 LenP2D= 95316. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Thu Mar 1 17:11:24 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:11:25 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:15:58 2018, MaxMem= 3087007744 cpu: 3278.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.55881221D+00-7.12016703D-01 1.17085319D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006885539 0.001060804 -0.001582441 2 6 -0.001244152 0.000038771 -0.000328825 3 6 -0.000871132 0.000083292 -0.000906234 4 6 -0.000679847 -0.000132125 0.000601334 5 6 -0.000005853 0.000010942 -0.000897184 6 6 0.000087417 -0.000172542 0.000594516 7 6 0.000471371 -0.000102320 -0.000095743 8 8 0.003291664 0.001070753 0.001102569 9 14 0.003721717 -0.000135044 0.001069470 10 1 0.000051447 0.000148826 -0.000026950 11 6 -0.000967663 0.000289486 -0.001060061 12 6 -0.001897825 0.000175668 0.000131466 13 6 0.000846011 -0.000245871 0.000099379 14 6 0.000561607 -0.000189285 -0.000224175 15 6 0.000513959 -0.000098850 0.000104051 16 6 0.000073230 -0.000027047 -0.000431517 17 6 0.000011918 0.000038770 -0.000114525 18 6 -0.000175543 0.000051354 -0.000365817 19 1 0.000066716 -0.000024011 -0.000019947 20 1 0.000060112 -0.000012084 0.000029712 21 1 -0.000006981 0.000000083 -0.000053483 22 1 -0.000015847 0.000008960 -0.000006731 23 1 -0.000042854 0.000010583 -0.000042588 24 1 -0.000141215 -0.000042670 -0.000027071 25 1 -0.000192770 0.000083395 -0.000017403 26 6 -0.000371653 -0.000118702 0.000457947 27 6 -0.001175451 0.000321735 0.001145571 28 1 0.000095427 -0.000011681 -0.000009312 29 1 -0.000096550 0.000015103 -0.000114859 30 1 -0.000095826 -0.000012707 0.000129885 31 1 -0.000024853 -0.000014837 0.000095913 32 1 0.000054803 -0.000053118 0.000022707 33 1 -0.000151616 0.000048236 0.000117013 34 1 -0.000168417 0.000029695 -0.000113083 35 1 -0.000001965 0.000007923 -0.000183953 36 1 0.000028136 0.000004559 -0.000127385 37 1 0.000032127 -0.000022420 0.000092658 38 1 -0.000065729 0.000018185 0.000155036 39 8 0.001769430 -0.000513028 0.000140732 40 1 0.000112155 -0.000029383 0.000011766 41 8 0.003224963 -0.001583149 0.000713178 42 1 0.000205072 0.000023750 -0.000065617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006885539 RMS 0.000946249 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:15:58 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 300 Point Number: 83 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.752291 -0.292044 -1.135348 2 6 1.734832 -0.438747 0.683071 3 6 2.938412 -0.529002 1.392253 4 6 0.538000 -0.476112 1.396275 5 6 2.935992 -0.633150 2.776057 6 6 0.541530 -0.565818 2.779901 7 6 1.737475 -0.640651 3.475348 8 8 -0.447764 -0.461815 -1.244228 9 14 -1.794459 0.372677 -1.378287 10 1 1.284402 0.915767 -1.631740 11 6 1.651471 -1.873698 -2.053217 12 6 3.556023 -0.078332 -1.554772 13 6 -2.504732 0.946272 0.268410 14 6 -3.469208 0.213846 0.966983 15 6 -1.994210 2.092955 0.885210 16 6 -3.894203 0.599570 2.233367 17 6 -2.412150 2.486632 2.149727 18 6 -3.361604 1.735063 2.829619 19 1 -3.894878 -0.671727 0.508425 20 1 -1.248980 2.687005 0.365630 21 1 -4.642297 0.015508 2.755752 22 1 -1.996954 3.377246 2.605712 23 1 -3.689022 2.036675 3.817017 24 1 3.553898 0.505804 -2.480543 25 1 4.130598 0.494420 -0.830136 26 6 3.009381 -2.145184 -2.705865 27 6 4.092931 -1.475931 -1.856192 28 1 1.738819 -0.709490 4.555804 29 1 3.891333 -0.525076 0.884109 30 1 -0.393094 -0.441660 0.858765 31 1 3.178476 -3.216062 -2.816712 32 1 3.022070 -1.706841 -3.706350 33 1 4.238696 -2.040893 -0.930761 34 1 1.394334 -2.615461 -1.294240 35 1 0.816470 -1.822532 -2.742949 36 1 3.877333 -0.702944 3.305655 37 1 -0.404007 -0.574868 3.307059 38 1 5.050923 -1.445585 -2.375886 39 8 -1.500391 1.738396 -2.274166 40 1 -2.272336 2.272687 -2.474975 41 8 -3.065352 -0.440906 -2.063016 42 1 -2.831911 -1.150082 -2.665615 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.24710 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. Point Number 84 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:15:59 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.746862 -0.291219 -1.136587 2 6 0 1.732298 -0.438671 0.682405 3 6 0 2.936640 -0.528833 1.390411 4 6 0 0.536618 -0.476385 1.397504 5 6 0 2.935980 -0.633127 2.774235 6 6 0 0.541708 -0.566171 2.781113 7 6 0 1.738433 -0.640859 3.475156 8 8 0 -0.442739 -0.460174 -1.242551 9 14 0 -1.791209 0.372565 -1.377355 10 1 0 1.285533 0.919555 -1.632479 11 6 0 1.649503 -1.873118 -2.055359 12 6 0 3.552148 -0.077970 -1.554511 13 6 0 -2.503005 0.945772 0.268611 14 6 0 -3.468057 0.213458 0.966523 15 6 0 -1.993159 2.092754 0.885422 16 6 0 -3.894050 0.599513 2.232485 17 6 0 -2.412124 2.486710 2.149493 18 6 0 -3.361961 1.735166 2.828870 19 1 0 -3.893250 -0.672317 0.507932 20 1 0 -1.247511 2.686717 0.366347 21 1 0 -4.642468 0.015503 2.754452 22 1 0 -1.997339 3.377467 2.605552 23 1 0 -3.690069 2.036933 3.815988 24 1 0 3.550454 0.504784 -2.481219 25 1 0 4.125936 0.496466 -0.830539 26 6 0 3.008618 -2.145424 -2.704931 27 6 0 4.090534 -1.475268 -1.853874 28 1 0 1.741134 -0.709773 4.555604 29 1 0 3.889007 -0.524709 0.881319 30 1 0 -0.395443 -0.441972 0.861892 31 1 0 3.177873 -3.216433 -2.814389 32 1 0 3.023375 -1.708113 -3.705842 33 1 0 4.235026 -2.039712 -0.927923 34 1 0 1.390251 -2.614747 -1.296948 35 1 0 0.816375 -1.822356 -2.747420 36 1 0 3.878038 -0.702832 3.302579 37 1 0 -0.403246 -0.575414 3.309317 38 1 0 5.049325 -1.445129 -2.372149 39 8 0 -1.497688 1.737617 -2.273955 40 1 0 -2.269604 2.271985 -2.474690 41 8 0 -3.060427 -0.443307 -2.061909 42 1 0 -2.826807 -1.149884 -2.667483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825017 0.000000 3 C 2.803168 1.399943 0.000000 4 C 2.814355 1.393714 2.400605 0.000000 5 C 4.101882 2.421242 1.387749 2.770721 0.000000 6 C 4.108085 2.416264 2.769683 1.386529 2.395217 7 C 4.624985 2.800067 2.407158 2.405836 1.387612 8 O 2.198664 2.904600 4.284554 2.815899 5.251687 9 Si 3.607842 4.161227 5.552080 3.720125 6.371297 10 H 1.387337 2.720857 3.736555 3.419110 4.955191 11 C 1.831947 3.091900 3.916268 3.887369 5.149523 12 C 1.865259 2.906158 3.042153 4.238696 4.407483 13 C 4.643931 4.475008 5.746532 3.540655 6.193030 14 C 5.645631 5.248780 6.461487 4.086447 6.707922 15 C 4.874383 4.508698 5.606305 3.641768 5.940913 16 C 6.630531 5.927594 6.974280 4.635253 6.961480 17 C 5.984344 5.280761 6.187001 4.247412 6.223014 18 C 6.777253 5.940064 6.845965 4.705177 6.728734 19 H 5.887321 5.633101 6.888161 4.522550 7.195557 20 H 4.482542 4.329805 5.375462 3.775131 5.858403 21 H 7.487176 6.718429 7.720090 5.376448 7.606181 22 H 6.440644 5.672001 6.409360 4.767860 6.360106 23 H 7.714176 6.734242 7.508652 5.480029 7.219348 24 H 2.386335 3.768861 4.053966 5.009030 5.412228 25 H 2.524699 2.982111 2.719978 4.335183 3.960602 26 C 2.736752 4.002005 4.403450 5.072124 5.684504 27 C 2.721998 3.615041 3.571077 4.919303 4.843716 28 H 5.707561 3.882684 3.388277 3.388056 2.146347 29 H 2.952160 2.167571 1.079905 3.392240 2.122062 30 H 2.933618 2.135300 3.374856 1.075547 3.846033 31 H 3.663290 4.693956 4.996172 5.676630 6.161551 32 H 3.199711 4.747113 5.231636 5.809066 6.569219 33 H 3.048234 3.379369 3.056670 4.640023 4.167970 34 H 2.356199 2.961443 3.736878 3.544200 4.784415 35 H 2.409351 3.810144 4.826010 4.366955 6.032882 36 H 4.941410 3.396953 2.138432 3.853009 1.082349 37 H 4.946695 3.388202 3.852169 2.132646 3.382317 38 H 3.710039 4.620166 4.411337 5.959301 5.622353 39 O 3.992103 4.889694 6.182850 4.745505 7.124750 40 H 4.948993 5.773225 7.063184 5.515642 7.942858 41 O 4.897896 5.522816 6.920306 4.990728 7.705921 42 H 4.898918 5.702018 7.075982 5.318866 7.942861 6 7 8 9 10 6 C 0.000000 7 C 1.385433 0.000000 8 O 4.143699 5.200664 0.000000 9 Si 4.859689 6.085413 1.590596 0.000000 10 H 4.715978 5.359845 2.245578 3.135383 0.000000 11 C 5.130963 5.666831 2.652272 4.164286 2.847863 12 C 5.300823 5.376240 4.025235 5.365242 2.477635 13 C 4.227164 5.548794 2.916332 1.882664 4.238850 14 C 4.469762 5.842143 3.806092 2.886330 5.463516 15 C 4.133894 5.301334 3.667358 2.849561 4.297214 16 C 4.619066 5.899798 5.011024 4.183825 6.470584 17 C 4.294666 5.363413 4.905972 4.158582 5.516517 18 C 4.531785 5.663674 5.469721 4.692150 6.493694 19 H 4.984724 6.365631 3.874948 3.010758 5.825394 20 H 4.428734 5.445486 3.624794 2.948118 3.678924 21 H 5.216775 6.454930 5.817218 5.032792 7.429917 22 H 4.693598 5.555100 5.652624 4.993543 5.897413 23 H 5.074944 6.062621 6.509186 5.774651 7.462636 24 H 6.155617 6.330427 4.290807 5.456130 2.454029 25 H 5.198068 5.052988 4.685904 5.943648 2.981610 26 C 6.219032 6.486182 4.109804 5.580418 3.676040 27 C 5.907937 5.884486 4.685584 6.183563 3.694891 28 H 2.146639 1.082647 6.200822 6.989198 6.415189 29 H 3.849071 3.371416 4.824833 6.178314 3.896557 30 H 2.139413 3.379664 2.105053 2.761496 3.301715 31 H 6.729257 6.947226 4.814195 6.295852 4.699390 32 H 7.038699 7.372709 4.431602 5.738579 3.771415 33 H 5.437726 5.251368 4.947263 6.506656 4.237118 34 H 4.641903 5.175948 2.829311 4.364881 3.551738 35 H 5.676101 6.400514 2.388628 3.673452 2.996879 36 H 3.379600 2.147448 6.275842 7.429577 5.805860 37 H 1.082600 2.149087 4.553497 4.978955 5.432150 38 H 6.902701 6.767558 5.692881 7.147484 4.506104 39 O 5.917794 7.012981 2.647073 1.659342 2.971033 40 H 6.601672 7.742718 3.510028 2.245174 3.895817 41 O 6.036997 7.329882 2.742978 1.656857 4.574842 42 H 6.432325 7.670236 2.861802 2.248276 4.718596 11 12 13 14 15 11 C 0.000000 12 C 2.663356 0.000000 13 C 5.530850 6.405989 0.000000 14 C 6.298809 7.464839 1.398103 0.000000 15 C 6.135579 6.435507 1.398558 2.390325 0.000000 16 C 7.431722 8.381300 2.431399 1.390384 2.767261 17 C 7.292853 7.474609 2.433201 2.771658 1.388743 18 C 7.873385 8.384891 2.813516 2.407319 2.403846 19 H 6.223705 7.748604 2.146688 1.084293 3.376160 20 H 5.920257 5.862586 2.148652 3.377580 1.085460 21 H 8.141872 9.258922 3.409121 2.148282 3.850595 22 H 7.911523 7.748740 3.410297 3.854916 2.146940 23 H 8.847161 9.260927 3.896618 3.390251 3.386862 24 H 3.073986 1.094711 6.663362 7.825042 6.677392 25 H 3.639757 1.087817 6.734453 7.808857 6.552555 26 C 1.530780 2.427603 6.983941 7.809688 7.474662 27 C 2.481434 1.527063 7.337652 8.242496 7.566099 28 H 6.713166 6.404096 6.255545 6.392928 5.938799 29 H 3.931624 2.499264 6.587529 7.394494 6.438246 30 H 3.839315 4.642733 2.592226 3.143485 2.996346 31 H 2.171759 3.402547 7.687732 8.380205 8.283457 32 H 2.153797 2.750489 7.306179 8.225699 7.790502 33 H 2.825561 2.169647 7.466315 8.246404 7.691280 34 H 1.091977 3.342959 5.503246 6.060133 6.194415 35 H 1.084263 3.456930 5.270414 6.024473 6.034825 36 H 5.919750 4.907951 7.255382 7.762851 6.937500 37 H 5.888766 6.288832 3.996109 3.937520 3.939824 38 H 3.441267 2.186137 8.350312 9.297497 8.527894 39 O 4.794789 5.414314 2.846458 4.087312 3.217651 40 H 5.719888 6.345220 3.055981 4.185185 3.376226 41 O 4.922179 6.642068 2.769762 3.125524 4.032050 42 H 4.575490 6.563441 3.621777 3.933942 4.881885 16 17 18 19 20 16 C 0.000000 17 C 2.400939 0.000000 18 C 1.388705 1.388727 0.000000 19 H 2.142809 3.855892 3.385999 0.000000 20 H 3.852669 2.139144 3.382361 4.278211 0.000000 21 H 1.083349 3.383382 2.145338 2.466024 4.936006 22 H 3.384335 1.083275 2.146909 4.939153 2.460369 23 H 2.148318 2.147707 1.083107 4.280718 4.276486 24 H 8.811845 7.805374 8.802975 8.107362 5.990820 25 H 8.585622 7.455729 8.425809 8.213702 5.924835 26 C 8.919618 8.625923 9.287961 7.754245 7.134211 27 C 9.206336 8.602836 9.368813 8.364429 7.123638 28 H 6.234293 5.766839 5.916158 6.937675 6.165875 29 H 7.979067 7.097969 7.840697 7.792608 6.079661 30 H 3.899163 3.781812 4.172429 3.523209 3.280286 31 H 9.489177 9.402874 9.956613 8.216516 8.034195 32 H 9.404235 9.023644 9.763767 8.165076 7.357834 33 H 9.112385 8.610667 9.277791 8.366619 7.353399 34 H 7.121250 7.236082 7.650336 5.911516 6.150599 35 H 7.270008 7.278120 7.823648 5.839562 5.855503 36 H 7.952771 7.146253 7.654138 8.258565 6.810415 37 H 3.837413 3.841535 3.784654 4.476301 4.473852 38 H 10.264852 9.569631 10.388196 9.426652 8.013842 39 O 5.229324 4.578671 5.432711 4.391514 2.816837 40 H 5.252950 4.631360 5.441431 4.494572 3.047650 41 O 4.497134 5.171190 5.362498 2.711111 4.356620 42 H 5.311222 6.049796 6.230554 3.383583 5.139825 21 22 23 24 25 21 H 0.000000 22 H 4.280383 0.000000 23 H 2.473884 2.475383 0.000000 24 H 9.735277 8.056398 9.717379 0.000000 25 H 9.485167 7.589557 9.222428 1.748140 0.000000 26 C 9.644355 9.152221 10.241431 2.714265 3.426562 27 C 9.986210 8.972052 10.247959 2.146125 2.221756 28 H 6.672372 5.872343 6.131019 7.366522 6.012722 29 H 8.751373 7.269733 8.521542 3.532865 2.007334 30 H 4.672076 4.493833 5.072102 5.257645 4.918114 31 H 10.129913 9.981889 10.896256 3.754634 4.315102 32 H 10.172089 9.534379 10.755167 2.583492 3.787239 33 H 9.828209 8.981851 10.096081 3.058730 2.540390 34 H 7.728245 7.912768 8.578456 3.974978 4.169071 35 H 7.965381 7.975554 8.847626 3.600227 4.472646 36 H 8.568283 7.187123 8.065119 5.917597 4.310734 37 H 4.316024 4.319917 4.228981 7.094284 6.229030 38 H 11.061028 9.883846 11.260320 2.461843 2.645563 39 O 6.175775 5.171880 6.479470 5.200632 5.937091 40 H 6.169775 5.206254 6.453340 6.082443 6.838028 41 O 5.090255 6.124839 6.410749 6.691670 7.351412 42 H 5.835420 6.999273 7.275742 6.591060 7.377361 26 27 28 29 30 26 C 0.000000 27 C 1.530996 0.000000 28 H 7.508860 6.869284 0.000000 29 H 4.032741 2.902664 4.260044 0.000000 30 H 5.216474 5.344817 4.275533 4.285293 0.000000 31 H 1.089812 2.187966 7.916082 4.627024 5.829345 32 H 1.092374 2.150078 8.419757 4.815788 5.844281 33 H 2.161715 1.094011 6.169059 2.385020 5.215117 34 H 2.195858 2.983305 6.164771 3.918787 3.545454 35 H 2.216327 3.411600 7.444943 4.928763 4.049827 36 H 6.239161 5.218315 2.477191 2.427827 4.928249 37 H 7.090622 6.903791 2.483878 4.931651 2.451072 38 H 2.183035 1.090320 7.712239 3.574713 6.411774 39 O 5.964104 6.459669 7.944971 6.640057 3.974807 40 H 6.886664 7.408014 8.625656 7.550682 4.691569 41 O 6.335929 7.228034 8.180310 7.547441 3.956104 42 H 5.919855 6.972621 8.557614 7.621483 4.343864 31 32 33 34 35 31 H 0.000000 32 H 1.758860 0.000000 33 H 2.461910 3.048753 0.000000 34 H 2.420794 3.048254 2.925677 0.000000 35 H 2.743102 2.408832 3.878787 1.749596 0.000000 36 H 6.650242 7.131550 4.451048 5.567778 6.872379 37 H 7.569621 7.889055 6.450731 5.347260 6.302888 38 H 2.614465 2.439748 1.761364 3.989096 4.266262 39 O 6.833415 5.862027 6.996001 5.313926 4.272291 40 H 7.740358 6.735914 7.955717 6.217859 5.134324 41 O 6.868249 6.427667 7.553679 5.010874 4.171486 42 H 6.352038 5.967783 7.327165 4.669879 3.705588 36 37 38 39 40 36 H 0.000000 37 H 4.283185 0.000000 38 H 5.841700 7.922499 0.000000 39 O 8.121080 6.141729 7.280309 0.000000 40 H 8.945383 6.711610 8.209396 0.960051 0.000000 41 O 8.774245 5.994008 8.177284 2.691384 2.858076 42 H 8.988683 6.475013 7.887195 3.202981 3.472295 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3715792 0.1990885 0.1457270 Leave Link 202 at Thu Mar 1 17:15:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2011.3633906104 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030761222 Hartrees. Nuclear repulsion after empirical dispersion term = 2011.3603144881 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3556 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.26D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 394.315 Ang**2 GePol: Cavity volume = 497.864 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152626425 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2011.3450518457 Hartrees. Leave Link 301 at Thu Mar 1 17:16:00 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44193 LenP2D= 95332. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:16:03 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:16:03 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45964049939 Leave Link 401 at Thu Mar 1 17:16:12 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 862. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2156 1551. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-13 for 1225 1158. E= -1478.99185977795 DIIS: error= 2.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99185977795 IErMin= 1 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.26D-03 OVMax= 1.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 E= -1478.99189004818 Delta-E= -0.000030270232 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99189004818 IErMin= 2 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-01 0.102D+01 Coeff: -0.237D-01 0.102D+01 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.87D-04 DE=-3.03D-05 OVMax= 5.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.08D+00 E= -1478.99189112508 Delta-E= -0.000001076900 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99189112508 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-01 0.541D+00 0.512D+00 Coeff: -0.528D-01 0.541D+00 0.512D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.24D-04 DE=-1.08D-06 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.47D-01 E= -1478.99189210924 Delta-E= -0.000000984154 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99189210924 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.187D-01 0.175D+00 0.818D+00 Coeff: -0.116D-01 0.187D-01 0.175D+00 0.818D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=7.11D-05 DE=-9.84D-07 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 1.00D+00 1.14D+00 1.06D+00 9.75D-01 E= -1478.99189217937 Delta-E= -0.000000070134 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99189217937 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-09 BMatP= 6.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.493D-01 0.135D-01 0.328D+00 0.707D+00 Coeff: 0.439D-03-0.493D-01 0.135D-01 0.328D+00 0.707D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.39D-05 DE=-7.01D-08 OVMax= 3.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.07D+00 9.08D-01 E= -1478.99189218877 Delta-E= -0.000000009394 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99189218877 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.233D-01-0.151D-01 0.471D-01 0.295D+00 0.695D+00 Coeff: 0.149D-02-0.233D-01-0.151D-01 0.471D-01 0.295D+00 0.695D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=7.07D-06 DE=-9.39D-09 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.09D+00 9.88D-01 CP: 9.28D-01 E= -1478.99189218997 Delta-E= -0.000000001205 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99189218997 IErMin= 7 ErrMin= 3.36D-07 ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.262D-02-0.766D-02-0.234D-01 0.301D-01 0.284D+00 Coeff-Com: 0.720D+00 Coeff: 0.500D-03-0.262D-02-0.766D-02-0.234D-01 0.301D-01 0.284D+00 Coeff: 0.720D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.21D-06 DE=-1.21D-09 OVMax= 4.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.10D+00 1.01D+00 CP: 1.04D+00 9.61D-01 E= -1478.99189219011 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99189219011 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-04 0.185D-02-0.134D-02-0.165D-01-0.233D-01 0.389D-01 Coeff-Com: 0.317D+00 0.684D+00 Coeff: 0.433D-04 0.185D-02-0.134D-02-0.165D-01-0.233D-01 0.389D-01 Coeff: 0.317D+00 0.684D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.47D-09 MaxDP=6.89D-07 DE=-1.41D-10 OVMax= 1.74D-06 Error on total polarization charges = 0.00900 SCF Done: E(RM062X) = -1478.99189219 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0037 KE= 1.473600517584D+03 PE=-7.502576095140D+03 EE= 2.538638633521D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 17:31:54 2018, MaxMem= 3087007744 cpu: 11250.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62740847D+02 Leave Link 801 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:31:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44193 LenP2D= 95332. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Thu Mar 1 17:32:17 2018, MaxMem= 3087007744 cpu: 262.4 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:32:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:36:51 2018, MaxMem= 3087007744 cpu: 3274.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.51386817D+00-7.03854426D-01 1.14850968D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006996269 0.001065046 -0.001587815 2 6 -0.001260471 0.000036004 -0.000328928 3 6 -0.000884366 0.000084015 -0.000914164 4 6 -0.000688824 -0.000138314 0.000612139 5 6 -0.000007046 0.000012327 -0.000906270 6 6 0.000088777 -0.000177096 0.000604760 7 6 0.000477489 -0.000103347 -0.000095116 8 8 0.003334866 0.001094823 0.001109642 9 14 0.003772146 -0.000120220 0.001079985 10 1 0.000049970 0.000149785 -0.000025944 11 6 -0.000981770 0.000284154 -0.001061749 12 6 -0.001932581 0.000183458 0.000126480 13 6 0.000864882 -0.000249057 0.000100286 14 6 0.000577227 -0.000194705 -0.000230624 15 6 0.000526325 -0.000099990 0.000105782 16 6 0.000077770 -0.000030272 -0.000442968 17 6 0.000013165 0.000038780 -0.000117529 18 6 -0.000178439 0.000050690 -0.000375821 19 1 0.000068596 -0.000024668 -0.000020555 20 1 0.000061419 -0.000012128 0.000030339 21 1 -0.000006828 -0.000000241 -0.000054860 22 1 -0.000016180 0.000009079 -0.000006852 23 1 -0.000043823 0.000010638 -0.000043729 24 1 -0.000144680 -0.000042607 -0.000027812 25 1 -0.000196062 0.000085007 -0.000018416 26 6 -0.000385527 -0.000119390 0.000464928 27 6 -0.001197457 0.000335782 0.001149510 28 1 0.000096670 -0.000011696 -0.000009326 29 1 -0.000098128 0.000015511 -0.000116252 30 1 -0.000097157 -0.000013552 0.000132054 31 1 -0.000025349 -0.000014781 0.000097093 32 1 0.000053726 -0.000053668 0.000023188 33 1 -0.000153000 0.000049744 0.000117486 34 1 -0.000169458 0.000028928 -0.000113760 35 1 -0.000002254 0.000006618 -0.000184547 36 1 0.000028375 0.000004937 -0.000128802 37 1 0.000032651 -0.000023029 0.000094171 38 1 -0.000067654 0.000019756 0.000155306 39 8 0.001798128 -0.000516722 0.000137834 40 1 0.000114355 -0.000028999 0.000011834 41 8 0.003287449 -0.001615341 0.000726264 42 1 0.000209335 0.000024740 -0.000067242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996269 RMS 0.000960572 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:36:51 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 300 Point Number: 84 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.746862 -0.291219 -1.136587 2 6 1.732298 -0.438671 0.682405 3 6 2.936640 -0.528833 1.390411 4 6 0.536618 -0.476385 1.397504 5 6 2.935980 -0.633127 2.774235 6 6 0.541708 -0.566171 2.781113 7 6 1.738433 -0.640859 3.475156 8 8 -0.442739 -0.460174 -1.242551 9 14 -1.791209 0.372565 -1.377355 10 1 1.285533 0.919555 -1.632479 11 6 1.649503 -1.873118 -2.055359 12 6 3.552148 -0.077970 -1.554511 13 6 -2.503005 0.945772 0.268611 14 6 -3.468057 0.213458 0.966523 15 6 -1.993159 2.092754 0.885422 16 6 -3.894050 0.599513 2.232485 17 6 -2.412124 2.486710 2.149493 18 6 -3.361961 1.735166 2.828870 19 1 -3.893250 -0.672317 0.507932 20 1 -1.247511 2.686717 0.366347 21 1 -4.642468 0.015503 2.754452 22 1 -1.997339 3.377467 2.605552 23 1 -3.690069 2.036933 3.815988 24 1 3.550454 0.504784 -2.481219 25 1 4.125936 0.496466 -0.830539 26 6 3.008618 -2.145424 -2.704931 27 6 4.090534 -1.475268 -1.853874 28 1 1.741134 -0.709773 4.555604 29 1 3.889007 -0.524709 0.881319 30 1 -0.395443 -0.441972 0.861892 31 1 3.177873 -3.216433 -2.814389 32 1 3.023375 -1.708113 -3.705842 33 1 4.235026 -2.039712 -0.927923 34 1 1.390251 -2.614747 -1.296948 35 1 0.816375 -1.822356 -2.747420 36 1 3.878038 -0.702832 3.302579 37 1 -0.403246 -0.575414 3.309317 38 1 5.049325 -1.445129 -2.372149 39 8 -1.497688 1.737617 -2.273955 40 1 -2.269604 2.271985 -2.474690 41 8 -3.060427 -0.443307 -2.061909 42 1 -2.826807 -1.149884 -2.667483 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.35861 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. Point Number 85 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:36:51 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.741427 -0.290401 -1.137812 2 6 0 1.729769 -0.438602 0.681749 3 6 0 2.934868 -0.528664 1.388580 4 6 0 0.535239 -0.476667 1.398735 5 6 0 2.935965 -0.633101 2.772422 6 6 0 0.541887 -0.566529 2.782327 7 6 0 1.739389 -0.641066 3.474967 8 8 0 -0.437723 -0.458521 -1.240887 9 14 0 -1.787963 0.372467 -1.376427 10 1 0 1.286619 0.923298 -1.633177 11 6 0 1.647536 -1.872557 -2.057474 12 6 0 3.548260 -0.077597 -1.554264 13 6 0 -2.501265 0.945274 0.268812 14 6 0 -3.466892 0.213065 0.966058 15 6 0 -1.992099 2.092553 0.885635 16 6 0 -3.893891 0.599449 2.231593 17 6 0 -2.412097 2.486787 2.149257 18 6 0 -3.362319 1.735266 2.828112 19 1 0 -3.891602 -0.672914 0.507432 20 1 0 -1.246033 2.686432 0.367068 21 1 0 -4.642632 0.015491 2.753139 22 1 0 -1.997726 3.377687 2.605391 23 1 0 -3.691124 2.037189 3.814946 24 1 0 3.546978 0.503781 -2.481902 25 1 0 4.121264 0.498520 -0.830961 26 6 0 3.007838 -2.145662 -2.703998 27 6 0 4.088129 -1.474587 -1.851581 28 1 0 1.743445 -0.710053 4.555406 29 1 0 3.886680 -0.524337 0.878539 30 1 0 -0.397788 -0.442299 0.865025 31 1 0 3.177267 -3.216798 -2.812073 32 1 0 3.024635 -1.709381 -3.705328 33 1 0 4.231376 -2.038512 -0.925117 34 1 0 1.386204 -2.614064 -1.299632 35 1 0 0.816270 -1.822213 -2.751842 36 1 0 3.878738 -0.702713 3.299514 37 1 0 -0.402483 -0.575968 3.311577 38 1 0 5.047704 -1.444643 -2.368461 39 8 0 -1.494981 1.736844 -2.273752 40 1 0 -2.266860 2.271303 -2.474409 41 8 0 -3.055481 -0.445721 -2.060799 42 1 0 -2.821677 -1.149666 -2.669359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.825623 0.000000 3 C 2.804234 1.399995 0.000000 4 C 2.814899 1.393708 2.400214 0.000000 5 C 4.102962 2.421498 1.387778 2.770375 0.000000 6 C 4.108848 2.416579 2.769534 1.386522 2.395024 7 C 4.626089 2.800563 2.407242 2.405773 1.387598 8 O 2.188055 2.897403 4.277077 2.813288 5.245846 9 Si 3.599018 4.155522 5.546389 3.717502 6.367073 10 H 1.387553 2.722138 3.735764 3.423005 4.955000 11 C 1.832433 3.092949 3.916448 3.889871 5.150165 12 C 1.866377 2.904650 3.039744 4.237660 4.404964 13 C 4.637448 4.470714 5.742641 3.538220 6.190542 14 C 5.639710 5.245072 6.458422 4.084114 6.706380 15 C 4.869500 4.505621 5.603458 3.640275 5.939274 16 C 6.625823 5.924957 6.972464 4.633451 6.961222 17 C 5.980749 5.278876 6.185597 4.246426 6.222845 18 C 6.773485 5.938176 6.844867 4.703905 6.729090 19 H 5.880830 5.628952 6.884615 4.519939 7.193569 20 H 4.477847 4.326691 5.372175 3.773918 5.856119 21 H 7.482598 6.715977 7.718590 5.374660 7.606325 22 H 6.437989 5.670862 6.408642 4.767386 6.360474 23 H 7.711038 6.732945 7.508304 5.479023 7.220500 24 H 2.386905 3.768159 4.052315 5.009111 5.410523 25 H 2.525901 2.980895 2.718272 4.333833 3.958518 26 C 2.738380 4.001349 4.401045 5.072643 5.681917 27 C 2.723742 3.612878 3.566991 4.917665 4.839110 28 H 5.708663 3.883180 3.388388 3.388038 2.146406 29 H 2.953389 2.167566 1.079864 3.391907 2.121906 30 H 2.934394 2.135440 3.374636 1.075438 3.845580 31 H 3.664503 4.692591 4.993025 5.676225 6.157946 32 H 3.201916 4.747420 5.229727 5.811036 6.567152 33 H 3.049751 3.376355 3.051847 4.636926 4.162340 34 H 2.356221 2.962522 3.738146 3.545954 4.786188 35 H 2.409866 3.812926 4.827506 4.372272 6.035279 36 H 4.942465 3.397134 2.138423 3.852667 1.082355 37 H 4.947217 3.388416 3.852021 2.132638 3.382187 38 H 3.711905 4.617856 4.406637 5.957440 5.616647 39 O 3.984272 4.885342 6.178088 4.744322 7.121362 40 H 4.941172 5.768705 7.058362 5.514013 7.939407 41 O 4.887367 5.515454 6.912986 4.986242 7.700167 42 H 4.889365 5.696595 7.070383 5.317067 7.939160 6 7 8 9 10 6 C 0.000000 7 C 1.385394 0.000000 8 O 4.142167 5.197347 0.000000 9 Si 4.858513 6.083213 1.591245 0.000000 10 H 4.719203 5.361471 2.244253 3.134069 0.000000 11 C 5.133404 5.668590 2.648512 4.160122 2.850806 12 C 5.299373 5.374261 4.016388 5.358121 2.474478 13 C 4.226593 5.547887 2.916854 1.882476 4.238644 14 C 4.469554 5.842048 3.807558 2.886424 5.464093 15 C 4.133914 5.301068 3.666901 2.849086 4.296692 16 C 4.619409 5.900737 5.012236 4.183809 6.471398 17 C 4.295293 5.364308 4.905718 4.158166 5.516502 18 C 4.532459 5.665051 5.470166 4.691904 6.494229 19 H 4.984204 6.365166 3.877094 3.011153 5.826153 20 H 4.428531 5.444632 3.623481 2.947524 3.677491 21 H 5.217168 6.456183 5.818779 5.032880 7.431009 22 H 4.694441 5.556308 5.651899 4.993018 5.897152 23 H 5.075829 6.064578 6.509580 5.774398 7.463291 24 H 6.155342 6.329482 4.282988 5.449855 2.450623 25 H 5.196356 5.051039 4.676359 5.935688 2.976441 26 C 6.218869 6.484780 4.105975 5.577018 3.678011 27 C 5.905379 5.880770 4.678533 6.177851 3.694051 28 H 2.146660 1.082647 6.198207 6.987799 6.416781 29 H 3.848873 3.371339 4.816301 6.171766 3.894185 30 H 2.138801 3.379176 2.106352 2.760532 3.308034 31 H 6.728035 6.944693 4.810911 6.292647 4.701568 32 H 7.039873 7.372231 4.430129 5.737506 3.774322 33 H 5.433618 5.246294 4.939288 6.499919 4.236185 34 H 4.644099 5.178248 2.824274 4.358968 3.554447 35 H 5.681466 6.404718 2.390636 3.672931 3.001745 36 H 3.379438 2.147417 6.269506 7.425088 5.804690 37 H 1.082604 2.149081 4.554115 4.979605 5.436125 38 H 6.899571 6.762865 5.686279 7.142294 4.504836 39 O 5.917625 7.011660 2.646552 1.659083 2.968079 40 H 6.601183 7.741253 3.509880 2.245102 3.892557 41 O 6.034196 7.326230 2.743187 1.656622 4.572844 42 H 6.432301 7.669077 2.863817 2.248806 4.716879 11 12 13 14 15 11 C 0.000000 12 C 2.662302 0.000000 13 C 5.528501 6.400518 0.000000 14 C 6.296740 7.459817 1.398112 0.000000 15 C 6.134405 6.431038 1.398560 2.390389 0.000000 16 C 7.430634 8.377154 2.431360 1.390395 2.767268 17 C 7.292536 7.471144 2.433165 2.771709 1.388726 18 C 7.872991 8.381396 2.813453 2.407338 2.403825 19 H 6.220927 7.743161 2.146743 1.084285 3.376234 20 H 5.919081 5.858039 2.148696 3.377654 1.085458 21 H 8.140819 9.254896 3.409080 2.148269 3.850595 22 H 7.911720 7.745946 3.410248 3.854958 2.146896 23 H 8.847187 9.257939 3.896552 3.390262 3.386830 24 H 3.071644 1.094766 6.659023 7.820953 6.674270 25 H 3.639460 1.087847 6.728074 7.803260 6.546820 26 C 1.530687 2.427104 6.981525 7.807370 7.473105 27 C 2.481384 1.526904 7.332933 8.238058 7.562144 28 H 6.714968 6.401986 6.255603 6.393995 5.939370 29 H 3.930857 2.496524 6.583112 7.390970 6.434921 30 H 3.843174 4.642980 2.589487 3.139921 2.994617 31 H 2.171746 3.402102 7.685077 8.377534 8.281582 32 H 2.153707 2.750268 7.305926 8.225422 7.790973 33 H 2.825952 2.169715 7.460356 8.240720 7.686103 34 H 1.091994 3.342602 5.499211 6.056281 6.191976 35 H 1.084289 3.455669 5.271563 6.025829 6.036851 36 H 5.919808 4.905013 7.252962 7.761568 6.935925 37 H 5.891556 6.287540 3.997185 3.938862 3.941203 38 H 3.441071 2.186335 8.345888 9.293296 8.524068 39 O 4.790612 5.407786 2.846721 4.087383 3.217977 40 H 5.715584 6.338740 3.055905 4.184881 3.375994 41 O 4.914696 6.633362 2.769315 3.124919 4.031760 42 H 4.568461 6.555064 3.622746 3.935682 4.882435 16 17 18 19 20 16 C 0.000000 17 C 2.400945 0.000000 18 C 1.388698 1.388723 0.000000 19 H 2.142812 3.855935 3.386004 0.000000 20 H 3.852674 2.139103 3.382325 4.278310 0.000000 21 H 1.083342 3.383381 2.145331 2.465998 4.936005 22 H 3.384342 1.083266 2.146921 4.939187 2.460278 23 H 2.148306 2.147689 1.083103 4.280713 4.276430 24 H 8.808672 7.803238 8.800636 8.102666 5.987783 25 H 8.580916 7.451155 8.421542 8.207897 5.918624 26 C 8.917934 8.624927 9.286805 7.751422 7.132741 27 C 9.202531 8.599542 9.365461 8.359649 7.119674 28 H 6.236542 5.768697 5.918780 6.938388 6.165652 29 H 7.976900 7.096209 7.839300 7.788547 6.075802 30 H 3.895572 3.779714 4.169406 3.519629 3.279701 31 H 9.487021 9.401418 9.954939 8.213365 8.032474 32 H 9.404452 9.024525 9.764457 8.164309 7.358409 33 H 9.107339 8.606152 9.273206 8.360612 7.348255 34 H 7.118681 7.234681 7.648752 5.906672 6.148318 35 H 7.272186 7.280839 7.826376 5.840190 5.857352 36 H 7.952977 7.146370 7.654990 8.256803 6.807996 37 H 3.838997 3.843176 3.786313 4.477341 4.474926 38 H 10.261137 9.566324 10.384830 9.422182 8.009995 39 O 5.229394 4.578922 5.432860 4.391549 2.817378 40 H 5.252501 4.630962 5.440964 4.494393 3.047689 41 O 4.496658 5.170892 5.362117 2.710447 4.356492 42 H 5.313039 6.050671 6.231959 3.385858 5.139863 21 22 23 24 25 21 H 0.000000 22 H 4.280388 0.000000 23 H 2.473877 2.475390 0.000000 24 H 9.732101 8.055037 9.715542 0.000000 25 H 9.480768 7.585523 9.218750 1.747981 0.000000 26 C 9.642646 9.151648 10.240555 2.712847 3.426321 27 C 9.982483 8.969214 10.244944 2.145713 2.221692 28 H 6.675070 5.874396 6.134342 7.365448 6.010625 29 H 8.749554 7.268703 8.520975 3.530578 2.005905 30 H 4.668324 4.492323 5.069118 5.259103 4.917656 31 H 10.127689 9.980816 10.894795 3.753452 4.315034 32 H 10.172215 9.535594 10.756056 2.582188 3.786741 33 H 9.823264 8.977829 10.091856 3.058632 2.541166 34 H 7.725696 7.912096 8.577431 3.973369 4.169938 35 H 7.967533 7.978564 8.850667 3.597204 4.471976 36 H 8.569019 7.187788 8.066941 5.915274 4.308434 37 H 4.317469 4.321445 4.230500 7.094258 6.227313 38 H 11.057368 9.880898 11.257211 2.461991 2.645388 39 O 6.175790 5.172152 6.479621 5.194721 5.929359 40 H 6.169297 5.205851 6.452854 6.076587 6.830213 41 O 5.089770 6.124592 6.410403 6.683663 7.342327 42 H 5.837547 6.999916 7.277239 6.582460 7.368897 26 27 28 29 30 26 C 0.000000 27 C 1.531007 0.000000 28 H 7.507237 6.865242 0.000000 29 H 4.029345 2.897777 4.259965 0.000000 30 H 5.218971 5.344999 4.274984 4.285275 0.000000 31 H 1.089825 2.188039 7.913239 4.623118 5.830944 32 H 1.092376 2.150005 8.419016 4.812409 5.848641 33 H 2.161699 1.094014 6.163663 2.380067 5.213604 34 H 2.195755 2.983865 6.167199 3.919663 3.547524 35 H 2.215824 3.411213 7.449324 4.928647 4.057071 36 H 6.235601 5.212813 2.477256 2.427551 4.927802 37 H 7.090936 6.901545 2.483968 4.931456 2.450206 38 H 2.182903 1.090342 7.706990 3.569026 6.411982 39 O 5.961069 6.454660 7.944313 6.634165 3.975477 40 H 6.883657 7.403073 8.624924 7.544794 4.691362 41 O 6.329877 7.220353 8.177636 7.539197 3.952694 42 H 5.914089 6.965612 8.557501 7.614503 4.343670 31 32 33 34 35 31 H 0.000000 32 H 1.758837 0.000000 33 H 2.461728 3.048626 0.000000 34 H 2.420469 3.047996 2.926862 0.000000 35 H 2.742772 2.408058 3.879002 1.749505 0.000000 36 H 6.645613 7.128161 4.444798 5.569392 6.873929 37 H 7.568862 7.890926 6.446803 5.349438 6.309004 38 H 2.614548 2.439284 1.761339 3.989552 4.265509 39 O 6.830685 5.861127 6.990229 5.308535 4.270520 40 H 7.737686 6.735052 7.949961 6.212229 5.132206 41 O 6.862247 6.424105 7.544869 5.000966 4.166861 42 H 6.346709 5.963713 7.319698 4.661210 3.700511 36 37 38 39 40 36 H 0.000000 37 H 4.283114 0.000000 38 H 5.834628 7.919720 0.000000 39 O 8.117240 6.143171 7.275820 0.000000 40 H 8.941551 6.712710 8.205018 0.960055 0.000000 41 O 8.768261 5.993145 8.170319 2.691486 2.859233 42 H 8.984585 6.477131 7.880654 3.201338 3.471146 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3717947 0.1992973 0.1458703 Leave Link 202 at Thu Mar 1 17:36:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2012.0160071331 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030765341 Hartrees. Nuclear repulsion after empirical dispersion term = 2012.0129305990 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3554 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 394.169 Ang**2 GePol: Cavity volume = 497.692 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152596998 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2011.9976708992 Hartrees. Leave Link 301 at Thu Mar 1 17:36:52 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44204 LenP2D= 95363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:36:55 2018, MaxMem= 3087007744 cpu: 33.1 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:36:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45950503547 Leave Link 401 at Thu Mar 1 17:37:04 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2330 69. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 8.52D-14 for 1224 1158. E= -1478.99213483539 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99213483539 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.28D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 E= -1478.99216531999 Delta-E= -0.000030484604 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99216531999 IErMin= 2 ErrMin= 4.24D-05 ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.102D+01 Coeff: -0.227D-01 0.102D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.90D-04 DE=-3.05D-05 OVMax= 5.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 1.08D+00 E= -1478.99216639087 Delta-E= -0.000001070881 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99216639087 IErMin= 3 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.541D+00 0.512D+00 Coeff: -0.525D-01 0.541D+00 0.512D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.23D-04 DE=-1.07D-06 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.48D-01 E= -1478.99216738693 Delta-E= -0.000000996053 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99216738693 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.195D-01 0.176D+00 0.817D+00 Coeff: -0.117D-01 0.195D-01 0.176D+00 0.817D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=7.05D-05 DE=-9.96D-07 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.13D+00 1.06D+00 9.72D-01 E= -1478.99216745733 Delta-E= -0.000000070403 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99216745733 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.487D-01 0.137D-01 0.326D+00 0.709D+00 Coeff: 0.387D-03-0.487D-01 0.137D-01 0.326D+00 0.709D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=2.35D-05 DE=-7.04D-08 OVMax= 3.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.07D+00 9.08D-01 E= -1478.99216746647 Delta-E= -0.000000009138 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99216746647 IErMin= 6 ErrMin= 9.89D-07 ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.232D-01-0.149D-01 0.472D-01 0.297D+00 0.693D+00 Coeff: 0.147D-02-0.232D-01-0.149D-01 0.472D-01 0.297D+00 0.693D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.08D-08 MaxDP=6.93D-06 DE=-9.14D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.09D+00 9.88D-01 CP: 9.25D-01 E= -1478.99216746777 Delta-E= -0.000000001307 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99216746777 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.263D-02-0.761D-02-0.230D-01 0.303D-01 0.282D+00 Coeff-Com: 0.721D+00 Coeff: 0.494D-03-0.263D-02-0.761D-02-0.230D-01 0.303D-01 0.282D+00 Coeff: 0.721D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.17D-06 DE=-1.31D-09 OVMax= 4.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.10D+00 1.01D+00 CP: 1.04D+00 9.59D-01 E= -1478.99216746799 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99216746799 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-04 0.180D-02-0.136D-02-0.163D-01-0.231D-01 0.390D-01 Coeff-Com: 0.317D+00 0.683D+00 Coeff: 0.450D-04 0.180D-02-0.136D-02-0.163D-01-0.231D-01 0.390D-01 Coeff: 0.317D+00 0.683D+00 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=6.77D-07 DE=-2.20D-10 OVMax= 1.73D-06 Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1478.99216747 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 KE= 1.473598625441D+03 PE=-7.503867198974D+03 EE= 2.539278735166D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Thu Mar 1 17:52:47 2018, MaxMem= 3087007744 cpu: 11254.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 17:52:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60293916D+02 Leave Link 801 at Thu Mar 1 17:52:48 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 17:52:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 17:52:48 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 17:52:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 17:52:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44204 LenP2D= 95363. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 17:53:11 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 17:53:11 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 17:57:45 2018, MaxMem= 3087007744 cpu: 3288.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.46873045D+00-6.95581332D-01 1.12680362D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007101431 0.001069059 -0.001591646 2 6 -0.001275688 0.000033124 -0.000328701 3 6 -0.000896778 0.000084808 -0.000921335 4 6 -0.000697144 -0.000144819 0.000622557 5 6 -0.000008084 0.000013782 -0.000914669 6 6 0.000090217 -0.000181815 0.000614590 7 6 0.000483388 -0.000104348 -0.000094426 8 8 0.003374337 0.001116980 0.001116050 9 14 0.003818785 -0.000104811 0.001089710 10 1 0.000048405 0.000150240 -0.000024663 11 6 -0.000995120 0.000278705 -0.001062546 12 6 -0.001965867 0.000191345 0.000120977 13 6 0.000883222 -0.000251830 0.000101120 14 6 0.000592556 -0.000199927 -0.000237010 15 6 0.000538417 -0.000100883 0.000107494 16 6 0.000082379 -0.000033539 -0.000454274 17 6 0.000014477 0.000038789 -0.000120498 18 6 -0.000181258 0.000049999 -0.000385688 19 1 0.000070433 -0.000025305 -0.000021152 20 1 0.000062693 -0.000012148 0.000030964 21 1 -0.000006652 -0.000000572 -0.000056221 22 1 -0.000016507 0.000009189 -0.000006966 23 1 -0.000044770 0.000010678 -0.000044870 24 1 -0.000148042 -0.000042495 -0.000028602 25 1 -0.000199227 0.000086581 -0.000019450 26 6 -0.000399420 -0.000119849 0.000471662 27 6 -0.001218805 0.000349798 0.001152502 28 1 0.000097869 -0.000011712 -0.000009330 29 1 -0.000099659 0.000015931 -0.000117495 30 1 -0.000098418 -0.000014472 0.000134100 31 1 -0.000025842 -0.000014713 0.000098239 32 1 0.000052614 -0.000054197 0.000023657 33 1 -0.000154306 0.000051249 0.000117867 34 1 -0.000170463 0.000028095 -0.000114345 35 1 -0.000002778 0.000005674 -0.000185005 36 1 0.000028586 0.000005327 -0.000130130 37 1 0.000033158 -0.000023655 0.000095615 38 1 -0.000069530 0.000021312 0.000155450 39 8 0.001826399 -0.000520271 0.000134830 40 1 0.000116557 -0.000028532 0.000011892 41 8 0.003347831 -0.001646336 0.000738419 42 1 0.000213465 0.000025565 -0.000068673 ------------------------------------------------------------------- Cartesian Forces: Max 0.007101431 RMS 0.000974129 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 17:57:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 300 Point Number: 85 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.741427 -0.290401 -1.137812 2 6 1.729769 -0.438602 0.681749 3 6 2.934868 -0.528664 1.388580 4 6 0.535239 -0.476667 1.398735 5 6 2.935965 -0.633101 2.772422 6 6 0.541887 -0.566529 2.782327 7 6 1.739389 -0.641066 3.474967 8 8 -0.437723 -0.458521 -1.240887 9 14 -1.787963 0.372467 -1.376427 10 1 1.286619 0.923298 -1.633177 11 6 1.647536 -1.872557 -2.057474 12 6 3.548260 -0.077597 -1.554264 13 6 -2.501265 0.945274 0.268812 14 6 -3.466892 0.213065 0.966058 15 6 -1.992099 2.092553 0.885635 16 6 -3.893891 0.599449 2.231593 17 6 -2.412097 2.486787 2.149257 18 6 -3.362319 1.735266 2.828112 19 1 -3.891602 -0.672914 0.507432 20 1 -1.246033 2.686432 0.367068 21 1 -4.642632 0.015491 2.753139 22 1 -1.997726 3.377687 2.605391 23 1 -3.691124 2.037189 3.814946 24 1 3.546978 0.503781 -2.481902 25 1 4.121264 0.498520 -0.830961 26 6 3.007838 -2.145662 -2.703998 27 6 4.088129 -1.474587 -1.851581 28 1 1.743445 -0.710053 4.555406 29 1 3.886680 -0.524337 0.878539 30 1 -0.397788 -0.442299 0.865025 31 1 3.177267 -3.216798 -2.812073 32 1 3.024635 -1.709381 -3.705328 33 1 4.231376 -2.038512 -0.925117 34 1 1.386204 -2.614064 -1.299632 35 1 0.816270 -1.822213 -2.751842 36 1 3.878738 -0.702713 3.299514 37 1 -0.402483 -0.575968 3.311577 38 1 5.047704 -1.444643 -2.368461 39 8 -1.494981 1.736844 -2.273752 40 1 -2.266860 2.271303 -2.474409 41 8 -3.055481 -0.445721 -2.060799 42 1 -2.821677 -1.149666 -2.669359 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.47012 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. Point Number 86 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 17:57:45 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.735987 -0.289592 -1.139022 2 6 0 1.727245 -0.438540 0.681102 3 6 0 2.933096 -0.528497 1.386761 4 6 0 0.533862 -0.476958 1.399971 5 6 0 2.935949 -0.633072 2.770618 6 6 0 0.542067 -0.566891 2.783544 7 6 0 1.740343 -0.641272 3.474782 8 8 0 -0.432720 -0.456860 -1.239236 9 14 0 -1.784724 0.372384 -1.375504 10 1 0 1.287654 0.926995 -1.633832 11 6 0 1.645569 -1.872014 -2.059561 12 6 0 3.544361 -0.077214 -1.554032 13 6 0 -2.499514 0.944777 0.269011 14 6 0 -3.465713 0.212667 0.965586 15 6 0 -1.991030 2.092354 0.885848 16 6 0 -3.893724 0.599380 2.230690 17 6 0 -2.412067 2.486864 2.149019 18 6 0 -3.362678 1.735363 2.827345 19 1 0 -3.889933 -0.673517 0.506924 20 1 0 -1.244545 2.686150 0.367794 21 1 0 -4.642790 0.015472 2.751811 22 1 0 -1.998115 3.377907 2.605230 23 1 0 -3.692187 2.037443 3.813893 24 1 0 3.543471 0.502793 -2.482594 25 1 0 4.116583 0.500583 -0.831402 26 6 0 3.007042 -2.145897 -2.703064 27 6 0 4.085715 -1.473887 -1.849315 28 1 0 1.745752 -0.710329 4.555211 29 1 0 3.884349 -0.523960 0.875767 30 1 0 -0.400131 -0.442644 0.868163 31 1 0 3.176657 -3.217155 -2.809761 32 1 0 3.025853 -1.710644 -3.704808 33 1 0 4.227746 -2.037293 -0.922343 34 1 0 1.382188 -2.613409 -1.302294 35 1 0 0.816155 -1.822094 -2.756215 36 1 0 3.879433 -0.702585 3.296460 37 1 0 -0.401719 -0.576529 3.313840 38 1 0 5.046060 -1.444127 -2.364820 39 8 0 -1.492270 1.736077 -2.273556 40 1 0 -2.264102 2.270642 -2.474130 41 8 0 -3.050514 -0.448147 -2.059687 42 1 0 -2.816520 -1.149431 -2.671240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826230 0.000000 3 C 2.805303 1.400044 0.000000 4 C 2.815439 1.393704 2.399824 0.000000 5 C 4.104044 2.421752 1.387806 2.770030 0.000000 6 C 4.109606 2.416895 2.769386 1.386517 2.394832 7 C 4.627191 2.801057 2.407324 2.405710 1.387583 8 O 2.177455 2.890239 4.269626 2.810711 5.240029 9 Si 3.590200 4.149837 5.540714 3.714900 6.362862 10 H 1.387776 2.723389 3.734959 3.426842 4.954782 11 C 1.832928 3.093987 3.916618 3.892356 5.150795 12 C 1.867499 2.903152 3.037361 4.236630 4.402470 13 C 4.630949 4.466416 5.738741 3.535784 6.188045 14 C 5.633766 5.241355 6.455344 4.081773 6.704825 15 C 4.864609 4.502545 5.600606 3.638786 5.937628 16 C 6.621094 5.922313 6.970638 4.631643 6.960955 17 C 5.977146 5.276994 6.184190 4.245446 6.222673 18 C 6.769704 5.936289 6.843764 4.702636 6.729443 19 H 5.874310 5.624788 6.881051 4.517314 7.191565 20 H 4.473154 4.323585 5.368885 3.772715 5.853831 21 H 7.477997 6.713517 7.717079 5.372866 7.606461 22 H 6.435332 5.669730 6.407925 4.766922 6.360841 23 H 7.707887 6.731649 7.507955 5.478022 7.221652 24 H 2.387479 3.767461 4.050682 5.009189 5.408836 25 H 2.527102 2.979691 2.716596 4.332494 3.956466 26 C 2.740013 4.000691 4.398649 5.073151 5.679338 27 C 2.725489 3.610725 3.562931 4.916033 4.834533 28 H 5.709764 3.883675 3.388499 3.388020 2.146464 29 H 2.954618 2.167554 1.079824 3.391573 2.121752 30 H 2.935169 2.135588 3.374421 1.075332 3.845130 31 H 3.665723 4.691229 4.989890 5.675816 6.154353 32 H 3.204122 4.747719 5.227824 5.812982 6.565088 33 H 3.051273 3.373359 3.047055 4.633850 4.156746 34 H 2.356259 2.963609 3.739410 3.547719 4.787955 35 H 2.410387 3.815686 4.828984 4.377552 6.037647 36 H 4.943524 3.397312 2.138414 3.852328 1.082361 37 H 4.947737 3.388633 3.851873 2.132632 3.382057 38 H 3.713774 4.615559 4.401971 5.955585 5.610980 39 O 3.976448 4.881008 6.173335 4.743156 7.117983 40 H 4.933357 5.764200 7.053546 5.512400 7.935960 41 O 4.876818 5.508085 6.905653 4.981748 7.694400 42 H 4.879788 5.691166 7.064773 5.315265 7.935449 6 7 8 9 10 6 C 0.000000 7 C 1.385356 0.000000 8 O 4.140661 5.194052 0.000000 9 Si 4.857352 6.081025 1.591895 0.000000 10 H 4.722372 5.363052 2.242865 3.132703 0.000000 11 C 5.135827 5.670332 2.644783 4.155979 2.853734 12 C 5.297935 5.372301 4.007542 5.350995 2.471342 13 C 4.226018 5.546973 2.917368 1.882282 4.238368 14 C 4.469337 5.841943 3.809009 2.886509 5.464589 15 C 4.133934 5.300796 3.666443 2.848608 4.296116 16 C 4.619749 5.901669 5.013441 4.183784 6.472136 17 C 4.295922 5.365202 4.905466 4.157745 5.516438 18 C 4.533136 5.666427 5.470610 4.691651 6.494701 19 H 4.983672 6.364687 3.879219 3.011536 5.826824 20 H 4.428330 5.443774 3.622170 2.946930 3.676025 21 H 5.217556 6.457429 5.820331 5.032957 7.432019 22 H 4.695290 5.557517 5.651179 4.992489 5.896855 23 H 5.076719 6.066539 6.509976 5.774138 7.463887 24 H 6.155068 6.328545 4.275157 5.443557 2.447255 25 H 5.194660 5.049116 4.666816 5.927723 2.971289 26 C 6.218699 6.483379 4.102145 5.573613 3.679974 27 C 5.902835 5.877076 4.671487 6.172136 3.693212 28 H 2.146681 1.082647 6.195611 6.986408 6.418328 29 H 3.848676 3.371262 4.807788 6.165228 3.891810 30 H 2.138190 3.378691 2.107699 2.759602 3.314288 31 H 6.726814 6.942165 4.807637 6.289450 4.703735 32 H 7.041027 7.371744 4.428627 5.736402 3.777223 33 H 5.429540 5.241255 4.931341 6.493203 4.235252 34 H 4.646300 5.180546 2.819321 4.353119 3.557149 35 H 5.686790 6.408884 2.392651 3.672420 3.006584 36 H 3.379277 2.147385 6.263193 7.420612 5.803502 37 H 1.082607 2.149075 4.554754 4.980269 5.440038 38 H 6.896459 6.758202 5.679671 7.137091 4.503574 39 O 5.917469 7.010347 2.646022 1.658820 2.965103 40 H 6.600704 7.739791 3.509727 2.245031 3.889274 41 O 6.031386 7.322565 2.743367 1.656383 4.570784 42 H 6.432272 7.667909 2.865798 2.249324 4.715083 11 12 13 14 15 11 C 0.000000 12 C 2.661255 0.000000 13 C 5.526144 6.395027 0.000000 14 C 6.294649 7.454773 1.398121 0.000000 15 C 6.133228 6.426553 1.398561 2.390454 0.000000 16 C 7.429523 8.372993 2.431319 1.390407 2.767276 17 C 7.292213 7.467671 2.433127 2.771760 1.388709 18 C 7.872582 8.377893 2.813388 2.407356 2.403804 19 H 6.218120 7.737690 2.146799 1.084277 3.376308 20 H 5.917911 5.853479 2.148740 3.377730 1.085456 21 H 8.139740 9.250855 3.409038 2.148255 3.850596 22 H 7.911914 7.743149 3.410197 3.855000 2.146853 23 H 8.847200 9.254945 3.896483 3.390273 3.386797 24 H 3.069316 1.094823 6.654648 7.816826 6.671117 25 H 3.639162 1.087879 6.721677 7.797645 6.541071 26 C 1.530593 2.426610 6.979086 7.805021 7.471530 27 C 2.481334 1.526746 7.328197 8.233601 7.558175 28 H 6.716752 6.399897 6.255651 6.395052 5.939932 29 H 3.930081 2.493811 6.578681 7.387428 6.431585 30 H 3.847018 4.643230 2.586760 3.136354 2.992906 31 H 2.171736 3.401661 7.682410 8.374843 8.279698 32 H 2.153616 2.750051 7.305626 8.225091 7.791407 33 H 2.826344 2.169782 7.454400 8.235041 7.680931 34 H 1.092012 3.342252 5.495207 6.052448 6.189569 35 H 1.084318 3.454412 5.272687 6.027142 6.038858 36 H 5.919855 4.902106 7.250532 7.760272 6.934340 37 H 5.894328 6.286258 3.998262 3.940201 3.942587 38 H 3.440873 2.186533 8.341439 9.289071 8.520221 39 O 4.786454 5.401239 2.846987 4.087455 3.218311 40 H 5.711303 6.332238 3.055839 4.184587 3.375767 41 O 4.907198 6.624625 2.768876 3.124315 4.031479 42 H 4.561416 6.546649 3.623710 3.937419 4.882978 16 17 18 19 20 16 C 0.000000 17 C 2.400952 0.000000 18 C 1.388691 1.388720 0.000000 19 H 2.142814 3.855979 3.386008 0.000000 20 H 3.852680 2.139062 3.382289 4.278411 0.000000 21 H 1.083335 3.383381 2.145324 2.465972 4.936004 22 H 3.384351 1.083256 2.146933 4.939221 2.460187 23 H 2.148295 2.147671 1.083100 4.280707 4.276374 24 H 8.805467 7.801077 8.798271 8.097927 5.984718 25 H 8.576199 7.446575 8.417271 8.202068 5.912399 26 C 8.916224 8.623915 9.285630 7.748560 7.131257 27 C 9.198713 8.596242 9.362104 8.354844 7.115697 28 H 6.238784 5.770551 5.921401 6.939087 6.165420 29 H 7.974719 7.094441 7.837895 7.784464 6.071935 30 H 3.891978 3.777631 4.166389 3.516037 3.279140 31 H 9.484850 9.399955 9.953256 8.210188 8.030747 32 H 9.404621 9.025371 9.765106 8.163480 7.358952 33 H 9.102304 8.601649 9.268637 8.354603 7.343114 34 H 7.116126 7.233305 7.647188 5.901840 6.146076 35 H 7.274320 7.283533 7.829067 5.840768 5.859196 36 H 7.953173 7.146480 7.655836 8.255023 6.805569 37 H 3.840583 3.844826 3.787981 4.478373 4.476005 38 H 10.257406 9.563006 10.381455 9.417681 8.006127 39 O 5.229464 4.579178 5.433011 4.391583 2.817931 40 H 5.252058 4.630566 5.440499 4.494227 3.047732 41 O 4.496182 5.170600 5.361739 2.709780 4.356375 42 H 5.314850 6.051538 6.233359 3.388132 5.139895 21 22 23 24 25 21 H 0.000000 22 H 4.280394 0.000000 23 H 2.473870 2.475397 0.000000 24 H 9.728892 8.053658 9.713683 0.000000 25 H 9.476358 7.581488 9.215073 1.747826 0.000000 26 C 9.640907 9.151065 10.239664 2.711443 3.426084 27 C 9.978745 8.966374 10.241929 2.145306 2.221628 28 H 6.677762 5.876448 6.137669 7.364384 6.008556 29 H 8.747722 7.267668 8.520403 3.528315 2.004506 30 H 4.664564 4.490832 5.066141 5.260553 4.917204 31 H 10.125449 9.979742 10.893328 3.752281 4.314968 32 H 10.172290 9.536780 10.756908 2.580899 3.786249 33 H 9.818333 8.973823 10.087652 3.058537 2.541936 34 H 7.723156 7.911451 8.576425 3.971771 4.170803 35 H 7.969635 7.981555 8.853671 3.594193 4.471304 36 H 8.569745 7.188448 8.068762 5.912975 4.306170 37 H 4.318915 4.322982 4.232031 7.094230 6.225612 38 H 11.053694 9.877946 11.254100 2.462142 2.645221 39 O 6.175805 5.172431 6.479775 5.188774 5.921611 40 H 6.168825 5.205447 6.452366 6.070688 6.822374 41 O 5.089283 6.124352 6.410058 6.675611 7.333215 42 H 5.839670 7.000552 7.278730 6.573806 7.360399 26 27 28 29 30 26 C 0.000000 27 C 1.531019 0.000000 28 H 7.505615 6.861224 0.000000 29 H 4.025962 2.892919 4.259888 0.000000 30 H 5.221451 5.345181 4.274435 4.285259 0.000000 31 H 1.089839 2.188110 7.910403 4.619226 5.832533 32 H 1.092378 2.149934 8.418265 4.809043 5.852969 33 H 2.161684 1.094018 6.158305 2.375141 5.212107 34 H 2.195649 2.984426 6.169623 3.920530 3.549614 35 H 2.215323 3.410826 7.453665 4.928515 4.064277 36 H 6.232055 5.207347 2.477319 2.427280 4.927359 37 H 7.091240 6.899310 2.484056 4.931262 2.449340 38 H 2.182770 1.090364 7.701774 3.563380 6.412187 39 O 5.958020 6.449633 7.943660 6.628275 3.976177 40 H 6.880637 7.398112 8.624195 7.538902 4.691185 41 O 6.323786 7.212639 8.174948 7.530934 3.949287 42 H 5.908285 6.958569 8.557379 7.607505 4.343485 31 32 33 34 35 31 H 0.000000 32 H 1.758814 0.000000 33 H 2.461546 3.048500 0.000000 34 H 2.420142 3.047735 2.928049 0.000000 35 H 2.742450 2.407283 3.879220 1.749417 0.000000 36 H 6.641001 7.124783 4.438589 5.570998 6.875453 37 H 7.568102 7.892774 6.442904 5.351625 6.315078 38 H 2.614626 2.438819 1.761313 3.990005 4.264756 39 O 6.827950 5.860187 6.984459 5.303196 4.268766 40 H 7.735012 6.734153 7.944206 6.206656 5.130111 41 O 6.856214 6.420479 7.536047 4.991077 4.162212 42 H 6.341360 5.959576 7.312224 4.652569 3.695406 36 37 38 39 40 36 H 0.000000 37 H 4.283042 0.000000 38 H 5.827606 7.916956 0.000000 39 O 8.113405 6.144627 7.271298 0.000000 40 H 8.937718 6.713825 8.200605 0.960059 0.000000 41 O 8.762261 5.992278 8.163308 2.691598 2.860423 42 H 8.980474 6.479249 7.874066 3.199679 3.470002 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3720093 0.1995069 0.1460140 Leave Link 202 at Thu Mar 1 17:57:46 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2012.6713604334 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030770067 Hartrees. Nuclear repulsion after empirical dispersion term = 2012.6682834267 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3550 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 394.029 Ang**2 GePol: Cavity volume = 497.523 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152567456 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2012.6530266811 Hartrees. Leave Link 301 at Thu Mar 1 17:57:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44207 LenP2D= 95375. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 17:57:49 2018, MaxMem= 3087007744 cpu: 32.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 17:57:50 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45937413357 Leave Link 401 at Thu Mar 1 17:57:58 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1913 359. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-14 for 1173 1158. E= -1478.99241363114 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99241363114 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.30D-03 OVMax= 1.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-05 CP: 1.00D+00 E= -1478.99244432912 Delta-E= -0.000030697976 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99244432912 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.102D+01 Coeff: -0.216D-01 0.102D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=3.91D-04 DE=-3.07D-05 OVMax= 6.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.54D-06 CP: 1.00D+00 1.08D+00 E= -1478.99244539500 Delta-E= -0.000001065885 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99244539500 IErMin= 3 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-01 0.541D+00 0.512D+00 Coeff: -0.523D-01 0.541D+00 0.512D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.21D-04 DE=-1.07D-06 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.49D-01 E= -1478.99244640264 Delta-E= -0.000001007640 Rises=F Damp=F DIIS: error= 8.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99244640264 IErMin= 4 ErrMin= 8.86D-06 ErrMax= 8.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.203D-01 0.176D+00 0.815D+00 Coeff: -0.117D-01 0.203D-01 0.176D+00 0.815D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.78D-07 MaxDP=6.99D-05 DE=-1.01D-06 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.69D-01 E= -1478.99244647343 Delta-E= -0.000000070785 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99244647343 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 6.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-03-0.481D-01 0.139D-01 0.323D+00 0.710D+00 Coeff: 0.339D-03-0.481D-01 0.139D-01 0.323D+00 0.710D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=2.31D-05 DE=-7.08D-08 OVMax= 3.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.06D+00 9.09D-01 E= -1478.99244648276 Delta-E= -0.000000009332 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99244648276 IErMin= 6 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.231D-01-0.148D-01 0.473D-01 0.298D+00 0.691D+00 Coeff: 0.144D-02-0.231D-01-0.148D-01 0.473D-01 0.298D+00 0.691D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=6.79D-06 DE=-9.33D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.08D+00 9.87D-01 CP: 9.23D-01 E= -1478.99244648384 Delta-E= -0.000000001085 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99244648384 IErMin= 7 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.264D-02-0.756D-02-0.227D-01 0.304D-01 0.280D+00 Coeff-Com: 0.722D+00 Coeff: 0.489D-03-0.264D-02-0.756D-02-0.227D-01 0.304D-01 0.280D+00 Coeff: 0.722D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.13D-06 DE=-1.09D-09 OVMax= 4.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.09D+00 1.01D+00 CP: 1.03D+00 9.56D-01 E= -1478.99244648403 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99244648403 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04 0.176D-02-0.137D-02-0.161D-01-0.229D-01 0.391D-01 Coeff-Com: 0.317D+00 0.683D+00 Coeff: 0.466D-04 0.176D-02-0.137D-02-0.161D-01-0.229D-01 0.391D-01 Coeff: 0.317D+00 0.683D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=6.65D-07 DE=-1.91D-10 OVMax= 1.70D-06 Error on total polarization charges = 0.00902 SCF Done: E(RM062X) = -1478.99244648 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0037 KE= 1.473596838104D+03 PE=-7.505163648126D+03 EE= 2.539921336857D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Thu Mar 1 18:13:43 2018, MaxMem= 3087007744 cpu: 11269.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:13:43 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57937326D+02 Leave Link 801 at Thu Mar 1 18:13:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:13:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:13:44 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:13:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:13:44 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44207 LenP2D= 95375. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 18:14:06 2018, MaxMem= 3087007744 cpu: 263.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:14:06 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:18:40 2018, MaxMem= 3087007744 cpu: 3279.4 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.42340561D+00-6.87194742D-01 1.10574662D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007200460 0.001071994 -0.001593520 2 6 -0.001289625 0.000030153 -0.000328061 3 6 -0.000908366 0.000085671 -0.000927753 4 6 -0.000704828 -0.000151642 0.000632541 5 6 -0.000008935 0.000015307 -0.000922306 6 6 0.000091713 -0.000186690 0.000624007 7 6 0.000489097 -0.000105338 -0.000093665 8 8 0.003409422 0.001137227 0.001121812 9 14 0.003861745 -0.000089088 0.001098538 10 1 0.000046759 0.000151093 -0.000023482 11 6 -0.001008018 0.000273392 -0.001062378 12 6 -0.001997666 0.000199507 0.000114986 13 6 0.000900967 -0.000254182 0.000101854 14 6 0.000607597 -0.000204938 -0.000243353 15 6 0.000550301 -0.000101592 0.000109138 16 6 0.000087023 -0.000036829 -0.000465402 17 6 0.000015785 0.000038819 -0.000123335 18 6 -0.000183943 0.000049271 -0.000395451 19 1 0.000072248 -0.000025911 -0.000021760 20 1 0.000063929 -0.000012145 0.000031569 21 1 -0.000006464 -0.000000916 -0.000057554 22 1 -0.000016822 0.000009297 -0.000007065 23 1 -0.000045699 0.000010713 -0.000045985 24 1 -0.000151321 -0.000042343 -0.000029376 25 1 -0.000202242 0.000088135 -0.000020516 26 6 -0.000413298 -0.000120193 0.000478082 27 6 -0.001239577 0.000363782 0.001154638 28 1 0.000099011 -0.000011720 -0.000009333 29 1 -0.000101066 0.000016371 -0.000118615 30 1 -0.000099605 -0.000015446 0.000136035 31 1 -0.000026346 -0.000014615 0.000099339 32 1 0.000051449 -0.000054721 0.000024128 33 1 -0.000155529 0.000052762 0.000118135 34 1 -0.000171430 0.000027310 -0.000114982 35 1 -0.000003341 0.000004743 -0.000185414 36 1 0.000028772 0.000005732 -0.000131371 37 1 0.000033666 -0.000024293 0.000096971 38 1 -0.000071383 0.000022839 0.000155481 39 8 0.001854182 -0.000523657 0.000131739 40 1 0.000118804 -0.000028000 0.000011946 41 8 0.003406007 -0.001676013 0.000749667 42 1 0.000217485 0.000026152 -0.000069929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007200460 RMS 0.000986858 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:18:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 300 Point Number: 86 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.735987 -0.289592 -1.139022 2 6 1.727245 -0.438540 0.681102 3 6 2.933096 -0.528497 1.386761 4 6 0.533862 -0.476958 1.399971 5 6 2.935949 -0.633072 2.770618 6 6 0.542067 -0.566891 2.783544 7 6 1.740343 -0.641272 3.474782 8 8 -0.432720 -0.456860 -1.239236 9 14 -1.784724 0.372384 -1.375504 10 1 1.287654 0.926995 -1.633832 11 6 1.645569 -1.872014 -2.059561 12 6 3.544361 -0.077214 -1.554032 13 6 -2.499514 0.944777 0.269011 14 6 -3.465713 0.212667 0.965586 15 6 -1.991030 2.092354 0.885848 16 6 -3.893724 0.599380 2.230690 17 6 -2.412067 2.486864 2.149019 18 6 -3.362678 1.735363 2.827345 19 1 -3.889933 -0.673517 0.506924 20 1 -1.244545 2.686150 0.367794 21 1 -4.642790 0.015472 2.751811 22 1 -1.998115 3.377907 2.605230 23 1 -3.692187 2.037443 3.813893 24 1 3.543471 0.502793 -2.482594 25 1 4.116583 0.500583 -0.831402 26 6 3.007042 -2.145897 -2.703064 27 6 4.085715 -1.473887 -1.849315 28 1 1.745752 -0.710329 4.555211 29 1 3.884349 -0.523960 0.875767 30 1 -0.400131 -0.442644 0.868163 31 1 3.176657 -3.217155 -2.809761 32 1 3.025853 -1.710644 -3.704808 33 1 4.227746 -2.037293 -0.922343 34 1 1.382188 -2.613409 -1.302294 35 1 0.816155 -1.822094 -2.756215 36 1 3.879433 -0.702585 3.296460 37 1 -0.401719 -0.576529 3.313840 38 1 5.046060 -1.444127 -2.364820 39 8 -1.492270 1.736077 -2.273556 40 1 -2.264102 2.270642 -2.474130 41 8 -3.050514 -0.448147 -2.059687 42 1 -2.816520 -1.149431 -2.671240 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.58164 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. Point Number 87 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:18:41 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.730542 -0.288790 -1.140219 2 6 0 1.724726 -0.438484 0.680465 3 6 0 2.931324 -0.528329 1.384953 4 6 0 0.532488 -0.477260 1.401210 5 6 0 2.935931 -0.633041 2.768822 6 6 0 0.542247 -0.567258 2.784763 7 6 0 1.741297 -0.641477 3.474602 8 8 0 -0.427730 -0.455191 -1.237598 9 14 0 -1.781490 0.372315 -1.374585 10 1 0 1.288644 0.930651 -1.634445 11 6 0 1.643602 -1.871487 -2.061621 12 6 0 3.540450 -0.076819 -1.553814 13 6 0 -2.497750 0.944283 0.269209 14 6 0 -3.464519 0.212265 0.965108 15 6 0 -1.989951 2.092155 0.886061 16 6 0 -3.893551 0.599306 2.229778 17 6 0 -2.412035 2.486939 2.148778 18 6 0 -3.363037 1.735457 2.826569 19 1 0 -3.888244 -0.674128 0.506409 20 1 0 -1.243047 2.685873 0.368524 21 1 0 -4.642941 0.015444 2.750470 22 1 0 -1.998506 3.378127 2.605069 23 1 0 -3.693257 2.037694 3.812827 24 1 0 3.539933 0.501822 -2.483295 25 1 0 4.111892 0.502656 -0.831863 26 6 0 3.006228 -2.146129 -2.702129 27 6 0 4.083291 -1.473169 -1.847073 28 1 0 1.748056 -0.710602 4.555018 29 1 0 3.882017 -0.523577 0.873004 30 1 0 -0.402470 -0.443007 0.871306 31 1 0 3.176043 -3.217506 -2.807453 32 1 0 3.027027 -1.711904 -3.704282 33 1 0 4.224133 -2.036053 -0.919600 34 1 0 1.378201 -2.612782 -1.304935 35 1 0 0.816029 -1.821998 -2.760541 36 1 0 3.880124 -0.702450 3.293418 37 1 0 -0.400952 -0.577098 3.316105 38 1 0 5.044393 -1.443582 -2.361224 39 8 0 -1.489552 1.735314 -2.273367 40 1 0 -2.261326 2.270002 -2.473853 41 8 0 -3.045526 -0.450586 -2.058574 42 1 0 -2.811338 -1.149182 -2.673121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.826837 0.000000 3 C 2.806376 1.400090 0.000000 4 C 2.815974 1.393703 2.399435 0.000000 5 C 4.105128 2.422004 1.387833 2.769688 0.000000 6 C 4.110361 2.417211 2.769237 1.386512 2.394641 7 C 4.628290 2.801549 2.407405 2.405648 1.387569 8 O 2.166866 2.883108 4.262202 2.808169 5.234238 9 Si 3.581390 4.144174 5.535054 3.712318 6.358666 10 H 1.388010 2.724612 3.734138 3.430624 4.954539 11 C 1.833431 3.095015 3.916781 3.894822 5.151412 12 C 1.868625 2.901665 3.035004 4.235605 4.400001 13 C 4.624436 4.462116 5.734834 3.533348 6.185541 14 C 5.627798 5.237629 6.452252 4.079423 6.703260 15 C 4.859710 4.499470 5.597748 3.637303 5.935975 16 C 6.616344 5.919664 6.968803 4.629831 6.960681 17 C 5.973534 5.275115 6.182779 4.244473 6.222498 18 C 6.765909 5.934401 6.842658 4.701370 6.729794 19 H 5.867761 5.620610 6.877471 4.514675 7.189546 20 H 4.468462 4.320485 5.365594 3.771521 5.851537 21 H 7.473373 6.711048 7.715557 5.371064 7.606588 22 H 6.432672 5.668605 6.407208 4.766468 6.361207 23 H 7.704725 6.730356 7.507605 5.477026 7.222805 24 H 2.388058 3.766767 4.049069 5.009262 5.407168 25 H 2.528300 2.978497 2.714948 4.331164 3.954444 26 C 2.741650 4.000030 4.396263 5.073648 5.676767 27 C 2.727238 3.608580 3.558896 4.914405 4.829983 28 H 5.710863 3.884167 3.388608 3.388003 2.146523 29 H 2.955848 2.167537 1.079783 3.391238 2.121601 30 H 2.935942 2.135745 3.374211 1.075229 3.844685 31 H 3.666950 4.689868 4.986765 5.675401 6.150769 32 H 3.206329 4.748009 5.225927 5.814904 6.563027 33 H 3.052801 3.370381 3.042293 4.630792 4.151188 34 H 2.356313 2.964703 3.740672 3.549493 4.789718 35 H 2.410914 3.818425 4.830442 4.382794 6.039989 36 H 4.944588 3.397490 2.138405 3.851990 1.082366 37 H 4.948253 3.388852 3.851726 2.132628 3.381928 38 H 3.715644 4.613272 4.397338 5.953736 5.605351 39 O 3.968630 4.876690 6.168592 4.742008 7.114610 40 H 4.925546 5.759708 7.048734 5.510803 7.932514 41 O 4.866248 5.500708 6.898308 4.977248 7.688619 42 H 4.870188 5.685729 7.059149 5.313457 7.931724 6 7 8 9 10 6 C 0.000000 7 C 1.385319 0.000000 8 O 4.139179 5.190781 0.000000 9 Si 4.856205 6.078850 1.592545 0.000000 10 H 4.725488 5.364591 2.241424 3.131292 0.000000 11 C 5.138233 5.672057 2.641084 4.151858 2.856651 12 C 5.296509 5.370359 3.998701 5.343864 2.468224 13 C 4.225441 5.546052 2.917872 1.882082 4.238025 14 C 4.469113 5.841828 3.810446 2.886584 5.465008 15 C 4.133954 5.300519 3.665984 2.848127 4.295489 16 C 4.620084 5.902596 5.014636 4.183749 6.472801 17 C 4.296554 5.366094 4.905215 4.157320 5.516324 18 C 4.533816 5.667803 5.471053 4.691390 6.495113 19 H 4.983128 6.364194 3.881321 3.011908 5.827412 20 H 4.428131 5.442911 3.620863 2.946337 3.674526 21 H 5.217940 6.458670 5.821872 5.033025 7.432952 22 H 4.696145 5.558726 5.650465 4.991959 5.896522 23 H 5.077616 6.068504 6.510371 5.773871 7.464426 24 H 6.154794 6.327619 4.267316 5.437238 2.443920 25 H 5.192982 5.047217 4.657280 5.919754 2.966150 26 C 6.218522 6.481977 4.098315 5.570204 3.681932 27 C 5.900303 5.873403 4.664445 6.166418 3.692373 28 H 2.146701 1.082647 6.193035 6.985026 6.419830 29 H 3.848480 3.371186 4.799295 6.158700 3.889430 30 H 2.137580 3.378206 2.109090 2.758708 3.320480 31 H 6.725591 6.939642 4.804374 6.286259 4.705893 32 H 7.042162 7.371247 4.427098 5.735267 3.780119 33 H 5.425490 5.236251 4.923421 6.486506 4.234316 34 H 4.648507 5.182842 2.814448 4.347332 3.559848 35 H 5.692076 6.413015 2.394672 3.671919 3.011401 36 H 3.379117 2.147353 6.256904 7.416147 5.802294 37 H 1.082610 2.149069 4.555414 4.980948 5.443895 38 H 6.893362 6.753567 5.673057 7.131873 4.502315 39 O 5.917323 7.009041 2.645486 1.658554 2.962106 40 H 6.600235 7.738334 3.509569 2.244961 3.885968 41 O 6.028568 7.318889 2.743516 1.656138 4.568668 42 H 6.432236 7.666730 2.867741 2.249830 4.713216 11 12 13 14 15 11 C 0.000000 12 C 2.660213 0.000000 13 C 5.523778 6.389516 0.000000 14 C 6.292536 7.449706 1.398130 0.000000 15 C 6.132047 6.422054 1.398563 2.390520 0.000000 16 C 7.428391 8.368816 2.431276 1.390417 2.767285 17 C 7.291881 7.464189 2.433088 2.771812 1.388691 18 C 7.872159 8.374380 2.813320 2.407374 2.403782 19 H 6.215285 7.732191 2.146856 1.084269 3.376384 20 H 5.916746 5.848905 2.148786 3.377808 1.085454 21 H 8.138633 9.246797 3.408995 2.148240 3.850598 22 H 7.912105 7.740349 3.410145 3.855043 2.146809 23 H 8.847198 9.251947 3.896411 3.390283 3.386765 24 H 3.066998 1.094879 6.650238 7.812661 6.667934 25 H 3.638862 1.087912 6.715263 7.792011 6.535309 26 C 1.530499 2.426121 6.976623 7.802641 7.469938 27 C 2.481284 1.526588 7.323443 8.229124 7.554193 28 H 6.718518 6.397827 6.255691 6.396098 5.940487 29 H 3.929298 2.491126 6.574238 7.383870 6.428238 30 H 3.850847 4.643481 2.584046 3.132782 2.991214 31 H 2.171729 3.401223 7.679730 8.372132 8.277804 32 H 2.153524 2.749839 7.305280 8.224706 7.791802 33 H 2.826736 2.169849 7.448448 8.229363 7.675764 34 H 1.092030 3.341911 5.491232 6.048629 6.187192 35 H 1.084351 3.453159 5.273786 6.028414 6.040846 36 H 5.919892 4.899230 7.248092 7.758963 6.932746 37 H 5.897083 6.284986 3.999343 3.941538 3.943976 38 H 3.440675 2.186732 8.336965 9.284820 8.516354 39 O 4.782312 5.394673 2.847259 4.087528 3.218651 40 H 5.707042 6.325713 3.055784 4.184305 3.375544 41 O 4.899683 6.615856 2.768445 3.123711 4.031208 42 H 4.554355 6.538197 3.624671 3.939149 4.883515 16 17 18 19 20 16 C 0.000000 17 C 2.400960 0.000000 18 C 1.388684 1.388716 0.000000 19 H 2.142816 3.856023 3.386013 0.000000 20 H 3.852687 2.139021 3.382253 4.278514 0.000000 21 H 1.083328 3.383381 2.145318 2.465945 4.936004 22 H 3.384359 1.083247 2.146945 4.939256 2.460095 23 H 2.148284 2.147652 1.083096 4.280701 4.276317 24 H 8.802230 7.798892 8.795880 8.093145 5.981626 25 H 8.571470 7.441990 8.412995 8.196216 5.906161 26 C 8.914486 8.622888 9.284436 7.745660 7.129761 27 C 9.194883 8.592935 9.358740 8.350013 7.111707 28 H 6.241019 5.772401 5.924020 6.939772 6.165182 29 H 7.972526 7.092665 7.836483 7.780361 6.068060 30 H 3.888381 3.775562 4.163378 3.512433 3.278605 31 H 9.482663 9.398486 9.951563 8.206985 8.029014 32 H 9.404741 9.026183 9.765717 8.162589 7.359465 33 H 9.097279 8.597158 9.264082 8.348593 7.337976 34 H 7.113583 7.231955 7.645642 5.897015 6.143871 35 H 7.276410 7.286202 7.831722 5.841297 5.861036 36 H 7.953359 7.146584 7.656678 8.253227 6.803132 37 H 3.842171 3.846483 3.789658 4.479399 4.477090 38 H 10.253659 9.559677 10.378071 9.413149 8.002239 39 O 5.229535 4.579440 5.433165 4.391615 2.818495 40 H 5.251622 4.630171 5.440035 4.494076 3.047778 41 O 4.495707 5.170316 5.361363 2.709110 4.356272 42 H 5.316654 6.052398 6.234750 3.390400 5.139921 21 22 23 24 25 21 H 0.000000 22 H 4.280399 0.000000 23 H 2.473863 2.475403 0.000000 24 H 9.725651 8.052260 9.711802 0.000000 25 H 9.471937 7.577453 9.211397 1.747674 0.000000 26 C 9.639140 9.150471 10.238756 2.710051 3.425851 27 C 9.974994 8.963532 10.238913 2.144903 2.221566 28 H 6.680448 5.878497 6.140999 7.363331 6.006514 29 H 8.745876 7.266629 8.519827 3.526075 2.003139 30 H 4.660797 4.489358 5.063172 5.261995 4.916760 31 H 10.123190 9.978664 10.891856 3.751120 4.314902 32 H 10.172313 9.537941 10.757724 2.579625 3.785763 33 H 9.813412 8.969831 10.083469 3.058444 2.542703 34 H 7.720624 7.910833 8.575436 3.970186 4.171669 35 H 7.971686 7.984528 8.856639 3.591192 4.470630 36 H 8.570461 7.189104 8.070581 5.910703 4.303944 37 H 4.320362 4.324530 4.233574 7.094201 6.223927 38 H 11.050005 9.874987 11.250987 2.462296 2.645061 39 O 6.175819 5.172717 6.479930 5.182788 5.913844 40 H 6.168361 5.205042 6.451878 6.064747 6.814510 41 O 5.088793 6.124121 6.409714 6.667514 7.324078 42 H 5.841786 7.001180 7.280212 6.565097 7.351865 26 27 28 29 30 26 C 0.000000 27 C 1.531033 0.000000 28 H 7.503994 6.857230 0.000000 29 H 4.022593 2.888088 4.259812 0.000000 30 H 5.223915 5.345360 4.273886 4.285245 0.000000 31 H 1.089853 2.188182 7.907572 4.615346 5.834112 32 H 1.092380 2.149863 8.417506 4.805691 5.857265 33 H 2.161671 1.094020 6.152985 2.370243 5.210623 34 H 2.195538 2.984986 6.172044 3.921389 3.551723 35 H 2.214824 3.410441 7.457968 4.928370 4.071445 36 H 6.228522 5.201916 2.477381 2.427015 4.926921 37 H 7.091536 6.897085 2.484142 4.931068 2.448475 38 H 2.182637 1.090387 7.696590 3.557773 6.412388 39 O 5.954954 6.444584 7.943012 6.622385 3.976908 40 H 6.877605 7.393128 8.623466 7.533007 4.691039 41 O 6.317654 7.204890 8.172247 7.522654 3.945883 42 H 5.902442 6.951491 8.557244 7.600486 4.343304 31 32 33 34 35 31 H 0.000000 32 H 1.758790 0.000000 33 H 2.461365 3.048375 0.000000 34 H 2.419812 3.047470 2.929237 0.000000 35 H 2.742136 2.406508 3.879441 1.749333 0.000000 36 H 6.636405 7.121416 4.432421 5.572597 6.876953 37 H 7.567339 7.894597 6.439034 5.353822 6.321111 38 H 2.614700 2.438353 1.761285 3.990456 4.264002 39 O 6.825207 5.859208 6.978688 5.297905 4.267026 40 H 7.732335 6.733217 7.938450 6.201137 5.128037 41 O 6.850152 6.416789 7.527211 4.981207 4.157539 42 H 6.335987 5.955372 7.304740 4.643952 3.690273 36 37 38 39 40 36 H 0.000000 37 H 4.282970 0.000000 38 H 5.820633 7.914205 0.000000 39 O 8.109574 6.146096 7.266742 0.000000 40 H 8.933884 6.714952 8.196153 0.960063 0.000000 41 O 8.756247 5.991406 8.156251 2.691718 2.861647 42 H 8.976347 6.481364 7.867430 3.198005 3.468868 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3722229 0.1997172 0.1461581 Leave Link 202 at Thu Mar 1 18:18:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2013.3294338952 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030775350 Hartrees. Nuclear repulsion after empirical dispersion term = 2013.3263563602 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3546 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 393.894 Ang**2 GePol: Cavity volume = 497.359 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152537797 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2013.3111025805 Hartrees. Leave Link 301 at Thu Mar 1 18:18:42 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44210 LenP2D= 95397. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 18:18:45 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:18:45 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000018 -0.000016 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45924814890 Leave Link 401 at Thu Mar 1 18:18:53 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2982. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2738 613. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-14 for 1851 1835. E= -1478.99269593363 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99269593363 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.707 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.31D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 E= -1478.99272685002 Delta-E= -0.000030916393 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99272685002 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.102D+01 Coeff: -0.205D-01 0.102D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=3.92D-04 DE=-3.09D-05 OVMax= 6.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.08D+00 E= -1478.99272791155 Delta-E= -0.000001061525 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99272791155 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.541D+00 0.511D+00 Coeff: -0.521D-01 0.541D+00 0.511D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.20D-04 DE=-1.06D-06 OVMax= 2.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.50D-01 E= -1478.99272893161 Delta-E= -0.000001020068 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99272893161 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.211D-01 0.176D+00 0.814D+00 Coeff: -0.117D-01 0.211D-01 0.176D+00 0.814D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=6.93D-05 DE=-1.02D-06 OVMax= 1.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.67D-01 E= -1478.99272900278 Delta-E= -0.000000071170 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99272900278 IErMin= 5 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.475D-01 0.140D-01 0.321D+00 0.712D+00 Coeff: 0.294D-03-0.475D-01 0.140D-01 0.321D+00 0.712D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=2.27D-05 DE=-7.12D-08 OVMax= 3.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.06D+00 9.09D-01 E= -1478.99272901204 Delta-E= -0.000000009260 Rises=F Damp=F DIIS: error= 9.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99272901204 IErMin= 6 ErrMin= 9.22D-07 ErrMax= 9.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.230D-01-0.147D-01 0.472D-01 0.299D+00 0.690D+00 Coeff: 0.142D-02-0.230D-01-0.147D-01 0.472D-01 0.299D+00 0.690D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=6.66D-06 DE=-9.26D-09 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.08D+00 9.87D-01 CP: 9.20D-01 E= -1478.99272901329 Delta-E= -0.000000001246 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99272901329 IErMin= 7 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-03-0.263D-02-0.751D-02-0.224D-01 0.305D-01 0.279D+00 Coeff-Com: 0.723D+00 Coeff: 0.484D-03-0.263D-02-0.751D-02-0.224D-01 0.305D-01 0.279D+00 Coeff: 0.723D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=2.09D-06 DE=-1.25D-09 OVMax= 4.55D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.09D+00 1.01D+00 CP: 1.03D+00 9.53D-01 E= -1478.99272901335 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99272901335 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-04 0.173D-02-0.138D-02-0.159D-01-0.227D-01 0.392D-01 Coeff-Com: 0.317D+00 0.682D+00 Coeff: 0.481D-04 0.173D-02-0.138D-02-0.159D-01-0.227D-01 0.392D-01 Coeff: 0.317D+00 0.682D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=6.53D-07 DE=-6.28D-11 OVMax= 1.64D-06 Error on total polarization charges = 0.00903 SCF Done: E(RM062X) = -1478.99272901 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 KE= 1.473595156915D+03 PE=-7.506465410408D+03 EE= 2.540566421898D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Thu Mar 1 18:34:36 2018, MaxMem= 3087007744 cpu: 11252.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:34:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56124365D+02 Leave Link 801 at Thu Mar 1 18:34:37 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:34:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:34:37 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:34:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:34:37 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44210 LenP2D= 95397. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 18:34:59 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:35:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 18:39:34 2018, MaxMem= 3087007744 cpu: 3291.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.37790053D+00-6.78694770D-01 1.08535257D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007293306 0.001075208 -0.001593850 2 6 -0.001302407 0.000027079 -0.000327057 3 6 -0.000919047 0.000086636 -0.000933321 4 6 -0.000711818 -0.000158738 0.000642004 5 6 -0.000009639 0.000016910 -0.000929135 6 6 0.000093316 -0.000191728 0.000633040 7 6 0.000494604 -0.000106307 -0.000092811 8 8 0.003440013 0.001155446 0.001126834 9 14 0.003900821 -0.000073038 0.001106492 10 1 0.000045126 0.000151232 -0.000022015 11 6 -0.001020515 0.000268202 -0.001061559 12 6 -0.002027814 0.000207761 0.000108517 13 6 0.000918053 -0.000256089 0.000102490 14 6 0.000622350 -0.000209733 -0.000249635 15 6 0.000561934 -0.000102095 0.000110761 16 6 0.000091696 -0.000040143 -0.000476343 17 6 0.000017158 0.000038856 -0.000126091 18 6 -0.000186524 0.000048506 -0.000405052 19 1 0.000073999 -0.000026496 -0.000022366 20 1 0.000065146 -0.000012121 0.000032163 21 1 -0.000006261 -0.000001263 -0.000058864 22 1 -0.000017131 0.000009393 -0.000007154 23 1 -0.000046604 0.000010737 -0.000047091 24 1 -0.000154544 -0.000042169 -0.000030112 25 1 -0.000205120 0.000089656 -0.000021601 26 6 -0.000427168 -0.000120373 0.000484248 27 6 -0.001259620 0.000377675 0.001155796 28 1 0.000100101 -0.000011721 -0.000009332 29 1 -0.000102376 0.000016836 -0.000119638 30 1 -0.000100650 -0.000016440 0.000137892 31 1 -0.000026851 -0.000014509 0.000100417 32 1 0.000050233 -0.000055217 0.000024581 33 1 -0.000156678 0.000054261 0.000118361 34 1 -0.000172381 0.000026482 -0.000115542 35 1 -0.000003864 0.000003888 -0.000185695 36 1 0.000028972 0.000006149 -0.000132497 37 1 0.000034165 -0.000024955 0.000098265 38 1 -0.000073189 0.000024343 0.000155410 39 8 0.001881490 -0.000526876 0.000128540 40 1 0.000121045 -0.000027373 0.000011982 41 8 0.003461878 -0.001704284 0.000759997 42 1 0.000221409 0.000026410 -0.000071027 ------------------------------------------------------------------- Cartesian Forces: Max 0.007293306 RMS 0.000998752 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 18:39:34 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 300 Point Number: 87 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.730542 -0.288790 -1.140219 2 6 1.724726 -0.438484 0.680465 3 6 2.931324 -0.528329 1.384953 4 6 0.532488 -0.477260 1.401210 5 6 2.935931 -0.633041 2.768822 6 6 0.542247 -0.567258 2.784763 7 6 1.741297 -0.641477 3.474602 8 8 -0.427730 -0.455191 -1.237598 9 14 -1.781490 0.372315 -1.374585 10 1 1.288644 0.930651 -1.634445 11 6 1.643602 -1.871487 -2.061621 12 6 3.540450 -0.076819 -1.553814 13 6 -2.497750 0.944283 0.269209 14 6 -3.464519 0.212265 0.965108 15 6 -1.989951 2.092155 0.886061 16 6 -3.893551 0.599306 2.229778 17 6 -2.412035 2.486939 2.148778 18 6 -3.363037 1.735457 2.826569 19 1 -3.888244 -0.674128 0.506409 20 1 -1.243047 2.685873 0.368524 21 1 -4.642941 0.015444 2.750470 22 1 -1.998506 3.378127 2.605069 23 1 -3.693257 2.037694 3.812827 24 1 3.539933 0.501822 -2.483295 25 1 4.111892 0.502656 -0.831863 26 6 3.006228 -2.146129 -2.702129 27 6 4.083291 -1.473169 -1.847073 28 1 1.748056 -0.710602 4.555018 29 1 3.882017 -0.523577 0.873004 30 1 -0.402470 -0.443007 0.871306 31 1 3.176043 -3.217506 -2.807453 32 1 3.027027 -1.711904 -3.704282 33 1 4.224133 -2.036053 -0.919600 34 1 1.378201 -2.612782 -1.304935 35 1 0.816029 -1.821998 -2.760541 36 1 3.880124 -0.702450 3.293418 37 1 -0.400952 -0.577098 3.316105 38 1 5.044393 -1.443582 -2.361224 39 8 -1.489552 1.735314 -2.273367 40 1 -2.261326 2.270002 -2.473853 41 8 -3.045526 -0.450586 -2.058574 42 1 -2.811338 -1.149182 -2.673121 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.69315 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. Point Number 88 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 18:39:35 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.725092 -0.287995 -1.141401 2 6 0 1.722213 -0.438435 0.679838 3 6 0 2.929553 -0.528162 1.383155 4 6 0 0.531117 -0.477571 1.402452 5 6 0 2.935913 -0.633007 2.767035 6 6 0 0.542428 -0.567631 2.785985 7 6 0 1.742250 -0.641682 3.474425 8 8 0 -0.422756 -0.453516 -1.235972 9 14 0 -1.778263 0.372260 -1.373671 10 1 0 1.289585 0.934264 -1.635015 11 6 0 1.641634 -1.870977 -2.063655 12 6 0 3.536527 -0.076413 -1.553612 13 6 0 -2.495974 0.943791 0.269405 14 6 0 -3.463311 0.211858 0.964623 15 6 0 -1.988863 2.091958 0.886275 16 6 0 -3.893371 0.599226 2.228855 17 6 0 -2.412001 2.487014 2.148534 18 6 0 -3.363397 1.735549 2.825783 19 1 0 -3.886534 -0.674744 0.505885 20 1 0 -1.241539 2.685599 0.369260 21 1 0 -4.643086 0.015409 2.749114 22 1 0 -1.998900 3.378347 2.604908 23 1 0 -3.694336 2.037943 3.811748 24 1 0 3.536364 0.500867 -2.484005 25 1 0 4.107192 0.504740 -0.832344 26 6 0 3.005397 -2.146359 -2.701194 27 6 0 4.080857 -1.472433 -1.844855 28 1 0 1.750357 -0.710872 4.554828 29 1 0 3.879684 -0.523188 0.870249 30 1 0 -0.404806 -0.443390 0.874454 31 1 0 3.175424 -3.217850 -2.805148 32 1 0 3.028160 -1.713162 -3.703750 33 1 0 4.220536 -2.034792 -0.916885 34 1 0 1.374238 -2.612182 -1.307558 35 1 0 0.815892 -1.821921 -2.764823 36 1 0 3.880810 -0.702306 3.290385 37 1 0 -0.400183 -0.577676 3.318373 38 1 0 5.042703 -1.443011 -2.357671 39 8 0 -1.486826 1.734555 -2.273184 40 1 0 -2.258530 2.269386 -2.473579 41 8 0 -3.040516 -0.453037 -2.057459 42 1 0 -2.806129 -1.148924 -2.674997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.827444 0.000000 3 C 2.807453 1.400134 0.000000 4 C 2.816506 1.393705 2.399047 0.000000 5 C 4.106213 2.422254 1.387860 2.769348 0.000000 6 C 4.111114 2.417528 2.769089 1.386507 2.394452 7 C 4.629388 2.802039 2.407485 2.405586 1.387554 8 O 2.156292 2.876013 4.254807 2.805661 5.228474 9 Si 3.572588 4.138534 5.529411 3.709759 6.354483 10 H 1.388251 2.725806 3.733302 3.434350 4.954269 11 C 1.833943 3.096033 3.916936 3.897272 5.152018 12 C 1.869754 2.900189 3.032672 4.234588 4.397559 13 C 4.617908 4.457815 5.730919 3.530913 6.183028 14 C 5.621808 5.233894 6.449148 4.077065 6.701682 15 C 4.854803 4.496398 5.594885 3.635825 5.934316 16 C 6.611574 5.917007 6.966958 4.628015 6.960398 17 C 5.969915 5.273239 6.181366 4.243506 6.222319 18 C 6.762101 5.932514 6.841549 4.700108 6.730142 19 H 5.861184 5.616418 6.873873 4.512023 7.187511 20 H 4.463772 4.317392 5.362299 3.770337 5.849237 21 H 7.468726 6.708570 7.714025 5.369256 7.606707 22 H 6.430009 5.667487 6.406492 4.766025 6.361574 23 H 7.701551 6.729065 7.507254 5.476037 7.223961 24 H 2.388639 3.766077 4.047475 5.009331 5.405519 25 H 2.529494 2.977313 2.713329 4.329845 3.952454 26 C 2.743292 3.999368 4.393885 5.074133 5.674203 27 C 2.728987 3.606443 3.554884 4.912780 4.825460 28 H 5.711960 3.884657 3.388715 3.387986 2.146581 29 H 2.957079 2.167514 1.079743 3.390902 2.121452 30 H 2.936714 2.135910 3.374006 1.075129 3.844245 31 H 3.668183 4.688507 4.983649 5.674979 6.147194 32 H 3.208538 4.748291 5.224036 5.816804 6.560968 33 H 3.054332 3.367417 3.037558 4.627750 4.145663 34 H 2.356385 2.965806 3.741936 3.551277 4.791478 35 H 2.411446 3.821144 4.831884 4.388001 6.042305 36 H 4.945655 3.397665 2.138397 3.851654 1.082372 37 H 4.948768 3.389074 3.851579 2.132627 3.381800 38 H 3.717514 4.610996 4.392736 5.951891 5.599757 39 O 3.960816 4.872388 6.163856 4.740876 7.111243 40 H 4.917738 5.755228 7.043925 5.509221 7.929070 41 O 4.855659 5.493323 6.890950 4.972741 7.682827 42 H 4.860564 5.680281 7.053509 5.311640 7.927983 6 7 8 9 10 6 C 0.000000 7 C 1.385282 0.000000 8 O 4.137722 5.187533 0.000000 9 Si 4.855074 6.076687 1.593194 0.000000 10 H 4.728549 5.366087 2.239929 3.129831 0.000000 11 C 5.140620 5.673766 2.637415 4.147757 2.859554 12 C 5.295095 5.368437 3.989865 5.336729 2.465126 13 C 4.224862 5.545126 2.918366 1.881876 4.237613 14 C 4.468882 5.841704 3.811865 2.886647 5.465346 15 C 4.133975 5.300237 3.665524 2.847642 4.294808 16 C 4.620417 5.903517 5.015821 4.183705 6.473390 17 C 4.297190 5.366984 4.904966 4.156890 5.516159 18 C 4.534500 5.669180 5.471493 4.691121 6.495461 19 H 4.982573 6.363688 3.883396 3.012268 5.827913 20 H 4.427935 5.442044 3.619561 2.945746 3.672993 21 H 5.218319 6.459904 5.823400 5.033081 7.433806 22 H 4.697007 5.559937 5.649758 4.991425 5.896153 23 H 5.078521 6.070474 6.510767 5.773595 7.464905 24 H 6.154522 6.326701 4.259468 5.430897 2.440622 25 H 5.191322 5.045343 4.647752 5.911782 2.961027 26 C 6.218338 6.480575 4.094487 5.566791 3.683883 27 C 5.897782 5.869751 4.657410 6.160698 3.691535 28 H 2.146722 1.082647 6.190478 6.983654 6.421288 29 H 3.848285 3.371111 4.790826 6.152184 3.887046 30 H 2.136970 3.377724 2.110527 2.757849 3.326609 31 H 6.724366 6.937122 4.801120 6.283075 4.708042 32 H 7.043278 7.370741 4.425546 5.734104 3.783011 33 H 5.421466 5.231277 4.915528 6.479826 4.233378 34 H 4.650720 5.185139 2.809653 4.341604 3.562538 35 H 5.697323 6.417111 2.396698 3.671427 3.016191 36 H 3.378958 2.147321 6.250639 7.411695 5.801067 37 H 1.082614 2.149062 4.556094 4.981643 5.447691 38 H 6.890280 6.748960 5.666441 7.126643 4.501063 39 O 5.917189 7.007742 2.644941 1.658284 2.959085 40 H 6.599776 7.736879 3.509406 2.244892 3.882635 41 O 6.025742 7.315202 2.743630 1.655888 4.566491 42 H 6.432189 7.665535 2.869643 2.250325 4.711275 11 12 13 14 15 11 C 0.000000 12 C 2.659177 0.000000 13 C 5.521403 6.383986 0.000000 14 C 6.290400 7.444618 1.398139 0.000000 15 C 6.130860 6.417540 1.398563 2.390589 0.000000 16 C 7.427235 8.364624 2.431231 1.390427 2.767295 17 C 7.291541 7.460699 2.433046 2.771865 1.388673 18 C 7.871720 8.370858 2.813249 2.407391 2.403761 19 H 6.212419 7.726666 2.146913 1.084260 3.376462 20 H 5.915585 5.844319 2.148831 3.377888 1.085453 21 H 8.137500 9.242724 3.408949 2.148225 3.850601 22 H 7.912292 7.737546 3.410091 3.855086 2.146764 23 H 8.847180 9.248945 3.896336 3.390292 3.386732 24 H 3.064692 1.094936 6.645793 7.808458 6.664720 25 H 3.638562 1.087945 6.708831 7.786359 6.529532 26 C 1.530405 2.425638 6.974136 7.800230 7.468326 27 C 2.481234 1.526430 7.318671 8.224626 7.550196 28 H 6.720266 6.395778 6.255724 6.397135 5.941035 29 H 3.928511 2.488467 6.569783 7.380296 6.424880 30 H 3.854660 4.643736 2.581344 3.129206 2.989543 31 H 2.171726 3.400789 7.677037 8.369401 8.275901 32 H 2.153432 2.749632 7.304890 8.224269 7.792162 33 H 2.827128 2.169917 7.442497 8.223686 7.670599 34 H 1.092048 3.341580 5.487285 6.044823 6.184843 35 H 1.084386 3.451910 5.274861 6.029643 6.042815 36 H 5.919920 4.896385 7.245643 7.757640 6.931142 37 H 5.899820 6.283724 4.000426 3.942875 3.945371 38 H 3.440475 2.186930 8.332467 9.280544 8.512468 39 O 4.778182 5.388086 2.847534 4.087603 3.219000 40 H 5.702799 6.319161 3.055739 4.184035 3.375325 41 O 4.892149 6.607057 2.768023 3.123111 4.030948 42 H 4.547273 6.529707 3.625625 3.940869 4.884046 16 17 18 19 20 16 C 0.000000 17 C 2.400969 0.000000 18 C 1.388677 1.388712 0.000000 19 H 2.142818 3.856067 3.386016 0.000000 20 H 3.852696 2.138980 3.382216 4.278618 0.000000 21 H 1.083321 3.383381 2.145312 2.465919 4.936005 22 H 3.384369 1.083238 2.146957 4.939292 2.460004 23 H 2.148272 2.147633 1.083093 4.280694 4.276260 24 H 8.798959 7.796681 8.793463 8.088320 5.978506 25 H 8.566730 7.437399 8.408715 8.190341 5.899908 26 C 8.912722 8.621845 9.283223 7.742721 7.128252 27 C 9.191039 8.589621 9.355370 8.345155 7.107703 28 H 6.243250 5.774248 5.926639 6.940445 6.164936 29 H 7.970319 7.090883 7.835064 7.776237 6.064175 30 H 3.884782 3.773510 4.160375 3.508817 3.278096 31 H 9.480460 9.397008 9.949861 8.203754 8.027275 32 H 9.404814 9.026962 9.766289 8.161638 7.359948 33 H 9.092261 8.592675 9.259540 8.342577 7.332839 34 H 7.111052 7.230628 7.644113 5.892195 6.141701 35 H 7.278456 7.288846 7.834342 5.841777 5.862869 36 H 7.953535 7.146682 7.657515 8.251414 6.800687 37 H 3.843762 3.848150 3.791345 4.480419 4.478182 38 H 10.249896 9.556337 10.374679 9.408585 7.998329 39 O 5.229607 4.579709 5.433322 4.391645 2.819071 40 H 5.251193 4.629778 5.439572 4.493940 3.047825 41 O 4.495232 5.170039 5.360990 2.708438 4.356182 42 H 5.318448 6.053250 6.236130 3.392659 5.139943 21 22 23 24 25 21 H 0.000000 22 H 4.280405 0.000000 23 H 2.473856 2.475409 0.000000 24 H 9.722377 8.050843 9.709899 0.000000 25 H 9.467505 7.573419 9.207722 1.747525 0.000000 26 C 9.637343 9.149868 10.237833 2.708672 3.425621 27 C 9.971230 8.960687 10.235895 2.144505 2.221505 28 H 6.683128 5.880546 6.144334 7.362289 6.004498 29 H 8.744016 7.265587 8.519248 3.523859 2.001804 30 H 4.657023 4.487904 5.060209 5.263430 4.916323 31 H 10.120914 9.977583 10.890376 3.749969 4.314838 32 H 10.172287 9.539075 10.758506 2.578367 3.785284 33 H 9.808500 8.965851 10.079303 3.058354 2.543466 34 H 7.718096 7.910240 8.574462 3.968614 4.172537 35 H 7.973689 7.987481 8.859571 3.588199 4.469953 36 H 8.571167 7.189757 8.072400 5.908456 4.301756 37 H 4.321809 4.326089 4.235130 7.094171 6.222259 38 H 11.046300 9.872024 11.247872 2.462454 2.644908 39 O 6.175834 5.173012 6.480088 5.176763 5.906056 40 H 6.167904 5.204636 6.451390 6.058759 6.806617 41 O 5.088302 6.123898 6.409372 6.659371 7.314914 42 H 5.843891 7.001800 7.281682 6.556333 7.343295 26 27 28 29 30 26 C 0.000000 27 C 1.531048 0.000000 28 H 7.502373 6.853258 0.000000 29 H 4.019237 2.883285 4.259739 0.000000 30 H 5.226361 5.345536 4.273339 4.285235 0.000000 31 H 1.089866 2.188253 7.904746 4.611478 5.835679 32 H 1.092381 2.149793 8.416738 4.802354 5.861529 33 H 2.161659 1.094024 6.147698 2.365370 5.209151 34 H 2.195425 2.985549 6.174465 3.922244 3.553848 35 H 2.214326 3.410056 7.462234 4.928212 4.078576 36 H 6.225003 5.196519 2.477442 2.426756 4.926487 37 H 7.091821 6.894871 2.484227 4.930876 2.447610 38 H 2.182504 1.090409 7.691437 3.552205 6.412584 39 O 5.951870 6.439514 7.942368 6.616495 3.977668 40 H 6.874557 7.388121 8.622738 7.527106 4.690924 41 O 6.311481 7.197106 8.169534 7.514357 3.942483 42 H 5.896558 6.944377 8.557092 7.593445 4.343125 31 32 33 34 35 31 H 0.000000 32 H 1.758766 0.000000 33 H 2.461183 3.048250 0.000000 34 H 2.419480 3.047200 2.930430 0.000000 35 H 2.741831 2.405731 3.879664 1.749252 0.000000 36 H 6.631822 7.118059 4.426291 5.574192 6.878430 37 H 7.566571 7.896397 6.435188 5.356027 6.327105 38 H 2.614770 2.437888 1.761258 3.990907 4.263248 39 O 6.822454 5.858188 6.972913 5.292660 4.265295 40 H 7.729654 6.732243 7.932689 6.195669 5.125981 41 O 6.844059 6.413035 7.518360 4.971349 4.152841 42 H 6.330590 5.951102 7.297242 4.635351 3.685109 36 37 38 39 40 36 H 0.000000 37 H 4.282898 0.000000 38 H 5.813706 7.911466 0.000000 39 O 8.105746 6.147579 7.262150 0.000000 40 H 8.930047 6.716095 8.191662 0.960067 0.000000 41 O 8.750219 5.990532 8.149148 2.691848 2.862907 42 H 8.972202 6.483471 7.860747 3.196321 3.467748 41 42 41 O 0.000000 42 H 0.959453 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3724357 0.1999282 0.1463025 Leave Link 202 at Thu Mar 1 18:39:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2013.9902543840 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030781136 Hartrees. Nuclear repulsion after empirical dispersion term = 2013.9871762704 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3546 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 393.765 Ang**2 GePol: Cavity volume = 497.199 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152508049 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2013.9719254655 Hartrees. Leave Link 301 at Thu Mar 1 18:39:36 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44217 LenP2D= 95409. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 18:39:38 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 18:39:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000019 -0.000016 Rot= 1.000000 0.000002 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45912731851 Leave Link 401 at Thu Mar 1 18:39:48 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2115 1576. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 809. Iteration 1 A^-1*A deviation from orthogonality is 7.16D-14 for 1223 1157. E= -1478.99298151990 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99298151990 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.75D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.708 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=1.32D-03 OVMax= 1.76D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 E= -1478.99301265026 Delta-E= -0.000031130363 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99301265026 IErMin= 2 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-01 0.102D+01 Coeff: -0.194D-01 0.102D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.92D-04 DE=-3.11D-05 OVMax= 6.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.08D+00 E= -1478.99301370816 Delta-E= -0.000001057893 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99301370816 IErMin= 3 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.540D+00 0.511D+00 Coeff: -0.518D-01 0.540D+00 0.511D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.18D-04 DE=-1.06D-06 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.14D+00 9.50D-01 E= -1478.99301474088 Delta-E= -0.000001032720 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99301474088 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.218D-01 0.177D+00 0.813D+00 Coeff: -0.118D-01 0.218D-01 0.177D+00 0.813D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=6.87D-05 DE=-1.03D-06 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.66D-01 E= -1478.99301481248 Delta-E= -0.000000071601 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99301481248 IErMin= 5 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 6.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.470D-01 0.140D-01 0.319D+00 0.714D+00 Coeff: 0.253D-03-0.470D-01 0.140D-01 0.319D+00 0.714D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=2.23D-05 DE=-7.16D-08 OVMax= 3.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.06D+00 9.10D-01 E= -1478.99301482176 Delta-E= -0.000000009278 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99301482176 IErMin= 6 ErrMin= 9.56D-07 ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.228D-01-0.146D-01 0.471D-01 0.301D+00 0.688D+00 Coeff: 0.140D-02-0.228D-01-0.146D-01 0.471D-01 0.301D+00 0.688D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=6.53D-06 DE=-9.28D-09 OVMax= 1.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.08D+00 9.87D-01 CP: 9.18D-01 E= -1478.99301482292 Delta-E= -0.000000001162 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99301482292 IErMin= 7 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-03-0.263D-02-0.747D-02-0.222D-01 0.305D-01 0.277D+00 Coeff-Com: 0.724D+00 Coeff: 0.479D-03-0.263D-02-0.747D-02-0.222D-01 0.305D-01 0.277D+00 Coeff: 0.724D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.06D-06 DE=-1.16D-09 OVMax= 4.51D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.08D+00 1.01D+00 CP: 1.03D+00 9.50D-01 E= -1478.99301482292 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.99301482292 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04 0.169D-02-0.139D-02-0.158D-01-0.225D-01 0.393D-01 Coeff-Com: 0.317D+00 0.682D+00 Coeff: 0.493D-04 0.169D-02-0.139D-02-0.158D-01-0.225D-01 0.393D-01 Coeff: 0.317D+00 0.682D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.99D-09 MaxDP=6.41D-07 DE= 3.18D-12 OVMax= 1.57D-06 Error on total polarization charges = 0.00904 SCF Done: E(RM062X) = -1478.99301482 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 KE= 1.473593589896D+03 PE=-7.507772550045D+03 EE= 2.541214019861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Thu Mar 1 18:55:31 2018, MaxMem= 3087007744 cpu: 11250.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 18:55:31 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54250827D+02 Leave Link 801 at Thu Mar 1 18:55:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 18:55:32 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 18:55:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 18:55:32 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 18:55:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44217 LenP2D= 95409. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 18:55:55 2018, MaxMem= 3087007744 cpu: 264.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 18:55:55 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:00:29 2018, MaxMem= 3087007744 cpu: 3288.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.33222802D+00-6.70080511D-01 1.06564196D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007379122 0.001077394 -0.001592173 2 6 -0.001313913 0.000023938 -0.000325671 3 6 -0.000929052 0.000087738 -0.000938156 4 6 -0.000718070 -0.000166064 0.000651031 5 6 -0.000010149 0.000018599 -0.000935278 6 6 0.000095015 -0.000196924 0.000641564 7 6 0.000499942 -0.000107285 -0.000091820 8 8 0.003465794 0.001171478 0.001131390 9 14 0.003935826 -0.000056681 0.001113552 10 1 0.000043467 0.000151883 -0.000020720 11 6 -0.001032684 0.000263135 -0.001059983 12 6 -0.002056385 0.000216257 0.000101665 13 6 0.000934503 -0.000257577 0.000102962 14 6 0.000636817 -0.000214275 -0.000255871 15 6 0.000573330 -0.000102406 0.000112351 16 6 0.000096413 -0.000043465 -0.000487058 17 6 0.000018567 0.000038900 -0.000128724 18 6 -0.000188896 0.000047649 -0.000414473 19 1 0.000075720 -0.000027044 -0.000022976 20 1 0.000066331 -0.000012075 0.000032751 21 1 -0.000006045 -0.000001620 -0.000060145 22 1 -0.000017424 0.000009496 -0.000007217 23 1 -0.000047488 0.000010755 -0.000048173 24 1 -0.000157678 -0.000041936 -0.000030875 25 1 -0.000207833 0.000091106 -0.000022739 26 6 -0.000440941 -0.000120465 0.000490149 27 6 -0.001278886 0.000391411 0.001156124 28 1 0.000101127 -0.000011717 -0.000009310 29 1 -0.000103582 0.000017325 -0.000120547 30 1 -0.000101650 -0.000017515 0.000139595 31 1 -0.000027371 -0.000014370 0.000101461 32 1 0.000048970 -0.000055700 0.000025031 33 1 -0.000157752 0.000055780 0.000118470 34 1 -0.000173242 0.000025660 -0.000116077 35 1 -0.000004396 0.000003102 -0.000185961 36 1 0.000029129 0.000006588 -0.000133503 37 1 0.000034570 -0.000025558 0.000099455 38 1 -0.000074993 0.000025815 0.000155241 39 8 0.001908238 -0.000529871 0.000125242 40 1 0.000123325 -0.000026678 0.000012010 41 8 0.003515279 -0.001731265 0.000769453 42 1 0.000225190 0.000026483 -0.000072046 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379122 RMS 0.001009733 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:00:29 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 300 Point Number: 88 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.725092 -0.287995 -1.141401 2 6 1.722213 -0.438435 0.679838 3 6 2.929553 -0.528162 1.383155 4 6 0.531117 -0.477571 1.402452 5 6 2.935913 -0.633007 2.767035 6 6 0.542428 -0.567631 2.785985 7 6 1.742250 -0.641682 3.474425 8 8 -0.422756 -0.453516 -1.235972 9 14 -1.778263 0.372260 -1.373671 10 1 1.289585 0.934264 -1.635015 11 6 1.641634 -1.870977 -2.063655 12 6 3.536527 -0.076413 -1.553612 13 6 -2.495974 0.943791 0.269405 14 6 -3.463311 0.211858 0.964623 15 6 -1.988863 2.091958 0.886275 16 6 -3.893371 0.599226 2.228855 17 6 -2.412001 2.487014 2.148534 18 6 -3.363397 1.735549 2.825783 19 1 -3.886534 -0.674744 0.505885 20 1 -1.241539 2.685599 0.369260 21 1 -4.643086 0.015409 2.749114 22 1 -1.998900 3.378347 2.604908 23 1 -3.694336 2.037943 3.811748 24 1 3.536364 0.500867 -2.484005 25 1 4.107192 0.504740 -0.832344 26 6 3.005397 -2.146359 -2.701194 27 6 4.080857 -1.472433 -1.844855 28 1 1.750357 -0.710872 4.554828 29 1 3.879684 -0.523188 0.870249 30 1 -0.404806 -0.443390 0.874454 31 1 3.175424 -3.217850 -2.805148 32 1 3.028160 -1.713162 -3.703750 33 1 4.220536 -2.034792 -0.916885 34 1 1.374238 -2.612182 -1.307558 35 1 0.815892 -1.821921 -2.764823 36 1 3.880810 -0.702306 3.290385 37 1 -0.400183 -0.577676 3.318373 38 1 5.042703 -1.443011 -2.357671 39 8 -1.486826 1.734555 -2.273184 40 1 -2.258530 2.269386 -2.473579 41 8 -3.040516 -0.453037 -2.057459 42 1 -2.806129 -1.148924 -2.674997 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.80467 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. Point Number 89 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:00:30 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.719640 -0.287207 -1.142570 2 6 0 1.719706 -0.438393 0.679220 3 6 0 2.927782 -0.527994 1.381369 4 6 0 0.529750 -0.477894 1.403698 5 6 0 2.935893 -0.632971 2.765255 6 6 0 0.542610 -0.568010 2.787210 7 6 0 1.743203 -0.641886 3.474251 8 8 0 -0.417801 -0.451838 -1.234357 9 14 0 -1.775043 0.372220 -1.372761 10 1 0 1.290484 0.937841 -1.635543 11 6 0 1.639664 -1.870481 -2.065665 12 6 0 3.532593 -0.075996 -1.553425 13 6 0 -2.494187 0.943302 0.269601 14 6 0 -3.462089 0.211447 0.964131 15 6 0 -1.987764 2.091763 0.886489 16 6 0 -3.893183 0.599140 2.227922 17 6 0 -2.411964 2.487088 2.148288 18 6 0 -3.363758 1.735638 2.824988 19 1 0 -3.884804 -0.675366 0.505354 20 1 0 -1.240020 2.685330 0.370001 21 1 0 -4.643224 0.015366 2.747744 22 1 0 -1.999296 3.378567 2.604747 23 1 0 -3.695424 2.038190 3.810656 24 1 0 3.532763 0.499928 -2.484726 25 1 0 4.102482 0.506835 -0.832846 26 6 0 3.004548 -2.146587 -2.700257 27 6 0 4.078414 -1.471679 -1.842661 28 1 0 1.752657 -0.711138 4.554640 29 1 0 3.877348 -0.522791 0.867504 30 1 0 -0.407138 -0.443793 0.877607 31 1 0 3.174800 -3.218188 -2.802844 32 1 0 3.029251 -1.714417 -3.703213 33 1 0 4.216954 -2.033511 -0.914198 34 1 0 1.370298 -2.611608 -1.310164 35 1 0 0.815745 -1.821861 -2.769063 36 1 0 3.881493 -0.702154 3.287363 37 1 0 -0.399412 -0.578262 3.320644 38 1 0 5.040991 -1.442412 -2.354161 39 8 0 -1.484091 1.733800 -2.273009 40 1 0 -2.255713 2.268792 -2.473307 41 8 0 -3.035484 -0.455500 -2.056344 42 1 0 -2.800893 -1.148659 -2.676868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828052 0.000000 3 C 2.808532 1.400175 0.000000 4 C 2.817033 1.393709 2.398660 0.000000 5 C 4.107300 2.422501 1.387886 2.769009 0.000000 6 C 4.111863 2.417845 2.768942 1.386504 2.394265 7 C 4.630485 2.802528 2.407563 2.405526 1.387540 8 O 2.145736 2.868954 4.247441 2.803188 5.222736 9 Si 3.563795 4.132915 5.523783 3.707221 6.350315 10 H 1.388504 2.726973 3.732450 3.438024 4.953973 11 C 1.834463 3.097043 3.917085 3.899703 5.152613 12 C 1.870886 2.898723 3.030366 4.233576 4.395142 13 C 4.611367 4.453511 5.726997 3.528479 6.180509 14 C 5.615795 5.230149 6.446031 4.074700 6.700094 15 C 4.849889 4.493327 5.592015 3.634353 5.932650 16 C 6.606785 5.914345 6.965103 4.626195 6.960108 17 C 5.966289 5.271365 6.179950 4.242547 6.222137 18 C 6.758280 5.930627 6.840435 4.698850 6.730489 19 H 5.854580 5.612212 6.870259 4.509357 7.185462 20 H 4.459084 4.314306 5.359001 3.769164 5.846932 21 H 7.464055 6.706085 7.712481 5.367441 7.606817 22 H 6.427345 5.666375 6.405776 4.765593 6.361940 23 H 7.698365 6.727777 7.506903 5.475054 7.225118 24 H 2.389222 3.765392 4.045901 5.009398 5.403888 25 H 2.530686 2.976142 2.711740 4.328537 3.950495 26 C 2.744936 3.998702 4.391516 5.074605 5.671646 27 C 2.730736 3.604312 3.550896 4.911158 4.820962 28 H 5.713055 3.885145 3.388821 3.387970 2.146639 29 H 2.958311 2.167486 1.079703 3.390566 2.121305 30 H 2.937485 2.136084 3.373805 1.075032 3.843809 31 H 3.669421 4.687146 4.980542 5.674549 6.143627 32 H 3.210749 4.748565 5.222152 5.818680 6.558911 33 H 3.055865 3.364466 3.032848 4.624723 4.140169 34 H 2.356474 2.966918 3.743201 3.553070 4.793239 35 H 2.411985 3.823844 4.833309 4.393173 6.044598 36 H 4.946726 3.397838 2.138390 3.851321 1.082378 37 H 4.949279 3.389298 3.851433 2.132627 3.381672 38 H 3.719385 4.608729 4.388165 5.950050 5.594198 39 O 3.953006 4.868100 6.159125 4.739759 7.107881 40 H 4.909931 5.750760 7.039117 5.507654 7.925626 41 O 4.845050 5.485931 6.883580 4.968228 7.677022 42 H 4.850916 5.674823 7.047853 5.309814 7.924226 6 7 8 9 10 6 C 0.000000 7 C 1.385246 0.000000 8 O 4.136289 5.184308 0.000000 9 Si 4.853958 6.074537 1.593842 0.000000 10 H 4.731559 5.367541 2.238392 3.128328 0.000000 11 C 5.142991 5.675459 2.633777 4.143676 2.862447 12 C 5.293694 5.366534 3.981040 5.329591 2.462045 13 C 4.224282 5.544193 2.918849 1.881663 4.237137 14 C 4.468644 5.841570 3.813264 2.886700 5.465611 15 C 4.133996 5.299950 3.665063 2.847155 4.294077 16 C 4.620747 5.904433 5.016992 4.183650 6.473908 17 C 4.297831 5.367874 4.904718 4.156455 5.515946 18 C 4.535188 5.670557 5.471928 4.690844 6.495751 19 H 4.982007 6.363170 3.885443 3.012614 5.828334 20 H 4.427741 5.441173 3.618264 2.945156 3.671426 21 H 5.218694 6.461134 5.824913 5.033127 7.434585 22 H 4.697876 5.561149 5.649058 4.990890 5.895749 23 H 5.079434 6.072449 6.511161 5.773312 7.465328 24 H 6.154252 6.325794 4.251616 5.424535 2.437354 25 H 5.189680 5.043495 4.638235 5.903806 2.955914 26 C 6.218147 6.479172 4.090662 5.563374 3.685829 27 C 5.895272 5.866117 4.650382 6.154975 3.690696 28 H 2.146743 1.082647 6.187941 6.982292 6.422702 29 H 3.848089 3.371037 4.782381 6.145678 3.884658 30 H 2.136361 3.377243 2.112006 2.757026 3.332680 31 H 6.723138 6.934604 4.797877 6.279898 4.710183 32 H 7.044375 7.370226 4.423972 5.732914 3.785901 33 H 5.417464 5.226332 4.907662 6.473164 4.232435 34 H 4.652939 5.187436 2.804933 4.335933 3.565226 35 H 5.702536 6.421175 2.398733 3.670944 3.020961 36 H 3.378800 2.147288 6.244401 7.407256 5.799821 37 H 1.082618 2.149056 4.556792 4.982351 5.451432 38 H 6.887213 6.744378 5.659824 7.121401 4.499813 39 O 5.917066 7.006448 2.644388 1.658011 2.956041 40 H 6.599326 7.735427 3.509238 2.244824 3.879277 41 O 6.022909 7.311503 2.743709 1.655632 4.564260 42 H 6.432132 7.664326 2.871502 2.250807 4.709268 11 12 13 14 15 11 C 0.000000 12 C 2.658147 0.000000 13 C 5.519018 6.378438 0.000000 14 C 6.288241 7.439508 1.398148 0.000000 15 C 6.129668 6.413011 1.398563 2.390659 0.000000 16 C 7.426056 8.360415 2.431185 1.390437 2.767307 17 C 7.291193 7.457200 2.433003 2.771918 1.388655 18 C 7.871265 8.367328 2.813175 2.407408 2.403739 19 H 6.209524 7.721114 2.146970 1.084252 3.376541 20 H 5.914428 5.839719 2.148878 3.377969 1.085451 21 H 8.136339 9.238636 3.408903 2.148209 3.850605 22 H 7.912476 7.734739 3.410036 3.855130 2.146720 23 H 8.847147 9.245938 3.896258 3.390301 3.386698 24 H 3.062397 1.094992 6.641312 7.804216 6.661475 25 H 3.638261 1.087980 6.702382 7.780688 6.523742 26 C 1.530311 2.425161 6.971625 7.797786 7.466696 27 C 2.481184 1.526273 7.313881 8.220108 7.546184 28 H 6.721999 6.393750 6.255750 6.398162 5.941577 29 H 3.927719 2.485837 6.565316 7.376705 6.421511 30 H 3.858456 4.643994 2.578657 3.125627 2.987893 31 H 2.171725 3.400358 7.674329 8.366648 8.273986 32 H 2.153340 2.749430 7.304457 8.223780 7.792485 33 H 2.827522 2.169983 7.436545 8.218008 7.665435 34 H 1.092066 3.341261 5.483364 6.041028 6.182522 35 H 1.084424 3.450665 5.275912 6.030832 6.044765 36 H 5.919940 4.893571 7.243184 7.756305 6.929528 37 H 5.902540 6.282474 4.001512 3.944209 3.946772 38 H 3.440275 2.187129 8.327944 9.276242 8.508561 39 O 4.774064 5.381476 2.847814 4.087678 3.219356 40 H 5.698572 6.312583 3.055706 4.183778 3.375110 41 O 4.884596 6.598226 2.767610 3.122512 4.030699 42 H 4.540170 6.521179 3.626574 3.942581 4.884570 16 17 18 19 20 16 C 0.000000 17 C 2.400979 0.000000 18 C 1.388670 1.388708 0.000000 19 H 2.142820 3.856112 3.386020 0.000000 20 H 3.852705 2.138939 3.382180 4.278724 0.000000 21 H 1.083314 3.383383 2.145306 2.465892 4.936007 22 H 3.384378 1.083229 2.146969 4.939328 2.459913 23 H 2.148260 2.147614 1.083089 4.280686 4.276203 24 H 8.795656 7.794447 8.791020 8.083452 5.975358 25 H 8.561979 7.432804 8.404430 8.184443 5.893641 26 C 8.910930 8.620786 9.281990 7.739742 7.126729 27 C 9.187181 8.586298 9.351992 8.340271 7.103684 28 H 6.245474 5.776092 5.929259 6.941107 6.164683 29 H 7.968100 7.089092 7.833637 7.772094 6.060281 30 H 3.881181 3.771474 4.157380 3.505190 3.277616 31 H 9.478238 9.395521 9.948147 8.200496 8.025528 32 H 9.404840 9.027709 9.766824 8.160626 7.360402 33 H 9.087249 8.588201 9.255009 8.336557 7.327700 34 H 7.108530 7.229322 7.642599 5.887379 6.139566 35 H 7.280460 7.291467 7.836928 5.842210 5.864696 36 H 7.953702 7.146773 7.658348 8.249586 6.798231 37 H 3.845355 3.849825 3.793041 4.481434 4.479280 38 H 10.246115 9.552986 10.371277 9.403988 7.994398 39 O 5.229680 4.579984 5.433481 4.391674 2.819659 40 H 5.250772 4.629386 5.439113 4.493820 3.047874 41 O 4.494758 5.169771 5.360620 2.707763 4.356105 42 H 5.320231 6.054093 6.237499 3.394908 5.139961 21 22 23 24 25 21 H 0.000000 22 H 4.280412 0.000000 23 H 2.473849 2.475414 0.000000 24 H 9.719069 8.049408 9.707974 0.000000 25 H 9.463062 7.569385 9.204048 1.747379 0.000000 26 C 9.635517 9.149254 10.236893 2.707307 3.425395 27 C 9.967452 8.957839 10.232875 2.144112 2.221446 28 H 6.685804 5.882594 6.147674 7.361258 6.002511 29 H 8.742143 7.264541 8.518664 3.521667 2.000501 30 H 4.653242 4.486470 5.057256 5.264856 4.915894 31 H 10.118617 9.976497 10.888888 3.748830 4.314775 32 H 10.172211 9.540185 10.759254 2.577123 3.784811 33 H 9.803595 8.961882 10.075154 3.058266 2.544224 34 H 7.715573 7.909671 8.573503 3.967053 4.173410 35 H 7.975644 7.990415 8.862468 3.585212 4.469273 36 H 8.571863 7.190405 8.074218 5.906236 4.299606 37 H 4.323258 4.327658 4.236700 7.094139 6.220607 38 H 11.042580 9.869054 11.244754 2.462617 2.644761 39 O 6.175848 5.173316 6.480249 5.170696 5.898247 40 H 6.167456 5.204228 6.450902 6.052724 6.798695 41 O 5.087809 6.123686 6.409033 6.651183 7.305724 42 H 5.845985 7.002413 7.283142 6.547515 7.334689 26 27 28 29 30 26 C 0.000000 27 C 1.531065 0.000000 28 H 7.500752 6.849309 0.000000 29 H 4.015895 2.878509 4.259666 0.000000 30 H 5.228788 5.345707 4.272793 4.285227 0.000000 31 H 1.089880 2.188324 7.901921 4.607623 5.837232 32 H 1.092383 2.149724 8.415961 4.799031 5.865763 33 H 2.161648 1.094026 6.142444 2.360523 5.207687 34 H 2.195308 2.986115 6.176885 3.923098 3.555987 35 H 2.213830 3.409671 7.466467 4.928044 4.085672 36 H 6.221496 5.191156 2.477502 2.426501 4.926057 37 H 7.092097 6.892665 2.484311 4.930684 2.446747 38 H 2.182371 1.090432 7.686314 3.546673 6.412774 39 O 5.948768 6.434420 7.941728 6.610602 3.978457 40 H 6.871494 7.383089 8.622010 7.521197 4.690839 41 O 6.305267 7.189285 8.166808 7.506042 3.939087 42 H 5.890633 6.937226 8.556924 7.586382 4.342947 31 32 33 34 35 31 H 0.000000 32 H 1.758742 0.000000 33 H 2.461002 3.048125 0.000000 34 H 2.419145 3.046926 2.931628 0.000000 35 H 2.741535 2.404952 3.879890 1.749175 0.000000 36 H 6.627252 7.114713 4.420199 5.575785 6.879887 37 H 7.565799 7.898173 6.431366 5.358242 6.333062 38 H 2.614835 2.437422 1.761229 3.991357 4.262491 39 O 6.819691 5.857128 6.967132 5.287455 4.263572 40 H 7.726967 6.731232 7.926920 6.190248 5.123941 41 O 6.837934 6.409218 7.509493 4.961502 4.148117 42 H 6.325167 5.946768 7.289729 4.626763 3.679915 36 37 38 39 40 36 H 0.000000 37 H 4.282827 0.000000 38 H 5.806824 7.908738 0.000000 39 O 8.101920 6.149074 7.257521 0.000000 40 H 8.926206 6.717250 8.187131 0.960071 0.000000 41 O 8.744177 5.989654 8.141999 2.691988 2.864205 42 H 8.968038 6.485570 7.854016 3.194626 3.466645 41 42 41 O 0.000000 42 H 0.959454 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3726475 0.2001399 0.1464474 Leave Link 202 at Thu Mar 1 19:00:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2014.6538025584 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030787374 Hartrees. Nuclear repulsion after empirical dispersion term = 2014.6507238210 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3544 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 393.641 Ang**2 GePol: Cavity volume = 497.042 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152478298 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2014.6354759913 Hartrees. Leave Link 301 at Thu Mar 1 19:00:32 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44223 LenP2D= 95426. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:00:35 2018, MaxMem= 3087007744 cpu: 33.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:00:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45901199299 Leave Link 401 at Thu Mar 1 19:00:43 2018, MaxMem= 3087007744 cpu: 98.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37679808. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 6.16D-15 for 1575 1025. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-13 for 1223 1157. E= -1478.99327013169 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99327013169 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.34D-03 OVMax= 1.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -1478.99330148470 Delta-E= -0.000031353009 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99330148470 IErMin= 2 ErrMin= 4.25D-05 ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.102D+01 Coeff: -0.182D-01 0.102D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.92D-04 DE=-3.14D-05 OVMax= 6.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99330253952 Delta-E= -0.000001054823 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99330253952 IErMin= 3 ErrMin= 2.67D-05 ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.540D+00 0.511D+00 Coeff: -0.516D-01 0.540D+00 0.511D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.17D-04 DE=-1.05D-06 OVMax= 2.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.13D+00 9.50D-01 E= -1478.99330358554 Delta-E= -0.000001046018 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99330358554 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.225D-01 0.177D+00 0.812D+00 Coeff: -0.118D-01 0.225D-01 0.177D+00 0.812D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=6.81D-05 DE=-1.05D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.65D-01 E= -1478.99330365785 Delta-E= -0.000000072315 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99330365785 IErMin= 5 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.465D-01 0.140D-01 0.317D+00 0.716D+00 Coeff: 0.215D-03-0.465D-01 0.140D-01 0.317D+00 0.716D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=2.19D-05 DE=-7.23D-08 OVMax= 3.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.06D+00 9.11D-01 E= -1478.99330366692 Delta-E= -0.000000009070 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99330366692 IErMin= 6 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.227D-01-0.145D-01 0.469D-01 0.302D+00 0.687D+00 Coeff: 0.139D-02-0.227D-01-0.145D-01 0.469D-01 0.302D+00 0.687D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=6.40D-06 DE=-9.07D-09 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 9.88D-01 CP: 9.16D-01 E= -1478.99330366809 Delta-E= -0.000000001167 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99330366809 IErMin= 7 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.261D-02-0.743D-02-0.220D-01 0.306D-01 0.276D+00 Coeff-Com: 0.725D+00 Coeff: 0.475D-03-0.261D-02-0.743D-02-0.220D-01 0.306D-01 0.276D+00 Coeff: 0.725D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.03D-06 DE=-1.17D-09 OVMax= 4.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.08D+00 1.01D+00 CP: 1.02D+00 9.48D-01 E= -1478.99330366828 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99330366828 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04 0.166D-02-0.139D-02-0.156D-01-0.224D-01 0.393D-01 Coeff-Com: 0.316D+00 0.682D+00 Coeff: 0.504D-04 0.166D-02-0.139D-02-0.156D-01-0.224D-01 0.393D-01 Coeff: 0.316D+00 0.682D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=6.30D-07 DE=-1.86D-10 OVMax= 1.56D-06 Error on total polarization charges = 0.00905 SCF Done: E(RM062X) = -1478.99330367 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 KE= 1.473592136278D+03 PE=-7.509085030311D+03 EE= 2.541864114373D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Thu Mar 1 19:16:25 2018, MaxMem= 3087007744 cpu: 11230.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:16:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52305949D+02 Leave Link 801 at Thu Mar 1 19:16:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:16:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:16:26 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:16:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:16:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44223 LenP2D= 95426. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 19:16:49 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:16:49 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:21:24 2018, MaxMem= 3087007744 cpu: 3297.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.28639704D+00-6.61350428D-01 1.04660331D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007458146 0.001080117 -0.001589079 2 6 -0.001324224 0.000020710 -0.000323900 3 6 -0.000937963 0.000088953 -0.000942095 4 6 -0.000723636 -0.000173616 0.000659579 5 6 -0.000010555 0.000020371 -0.000940576 6 6 0.000096735 -0.000202176 0.000649555 7 6 0.000505016 -0.000108256 -0.000090804 8 8 0.003486968 0.001185457 0.001135417 9 14 0.003966636 -0.000039919 0.001119683 10 1 0.000041730 0.000151587 -0.000019014 11 6 -0.001044397 0.000258215 -0.001057929 12 6 -0.002083246 0.000224706 0.000094373 13 6 0.000950281 -0.000258571 0.000103339 14 6 0.000650994 -0.000218552 -0.000262040 15 6 0.000584421 -0.000102496 0.000113912 16 6 0.000101199 -0.000046818 -0.000497558 17 6 0.000020052 0.000038933 -0.000131240 18 6 -0.000191316 0.000046908 -0.000423730 19 1 0.000077401 -0.000027555 -0.000023596 20 1 0.000067485 -0.000012015 0.000033321 21 1 -0.000005813 -0.000001981 -0.000061398 22 1 -0.000017705 0.000009571 -0.000007281 23 1 -0.000048341 0.000010755 -0.000049241 24 1 -0.000160702 -0.000041656 -0.000031683 25 1 -0.000210351 0.000092547 -0.000023874 26 6 -0.000454718 -0.000120348 0.000495881 27 6 -0.001297397 0.000404956 0.001155463 28 1 0.000102097 -0.000011703 -0.000009297 29 1 -0.000104705 0.000017861 -0.000121288 30 1 -0.000102615 -0.000018664 0.000141171 31 1 -0.000027888 -0.000014241 0.000102483 32 1 0.000047676 -0.000056170 0.000025450 33 1 -0.000158743 0.000057279 0.000118545 34 1 -0.000174094 0.000024768 -0.000116524 35 1 -0.000004859 0.000002246 -0.000186149 36 1 0.000029294 0.000007044 -0.000134406 37 1 0.000035200 -0.000026361 0.000100636 38 1 -0.000076706 0.000027253 0.000154948 39 8 0.001934418 -0.000532690 0.000121850 40 1 0.000125608 -0.000025897 0.000012027 41 8 0.003566221 -0.001757360 0.000777692 42 1 0.000228691 0.000026806 -0.000072624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007458146 RMS 0.001019831 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:21:25 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 300 Point Number: 89 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.719640 -0.287207 -1.142570 2 6 1.719706 -0.438393 0.679220 3 6 2.927782 -0.527994 1.381369 4 6 0.529750 -0.477894 1.403698 5 6 2.935893 -0.632971 2.765255 6 6 0.542610 -0.568010 2.787210 7 6 1.743203 -0.641886 3.474251 8 8 -0.417801 -0.451838 -1.234357 9 14 -1.775043 0.372220 -1.372761 10 1 1.290484 0.937841 -1.635543 11 6 1.639664 -1.870481 -2.065665 12 6 3.532593 -0.075996 -1.553425 13 6 -2.494187 0.943302 0.269601 14 6 -3.462089 0.211447 0.964131 15 6 -1.987764 2.091763 0.886489 16 6 -3.893183 0.599140 2.227922 17 6 -2.411964 2.487088 2.148288 18 6 -3.363758 1.735638 2.824988 19 1 -3.884804 -0.675366 0.505354 20 1 -1.240020 2.685330 0.370001 21 1 -4.643224 0.015366 2.747744 22 1 -1.999296 3.378567 2.604747 23 1 -3.695424 2.038190 3.810656 24 1 3.532763 0.499928 -2.484726 25 1 4.102482 0.506835 -0.832846 26 6 3.004548 -2.146587 -2.700257 27 6 4.078414 -1.471679 -1.842661 28 1 1.752657 -0.711138 4.554640 29 1 3.877348 -0.522791 0.867504 30 1 -0.407138 -0.443793 0.877607 31 1 3.174800 -3.218188 -2.802844 32 1 3.029251 -1.714417 -3.703213 33 1 4.216954 -2.033511 -0.914198 34 1 1.370298 -2.611608 -1.310164 35 1 0.815745 -1.821861 -2.769063 36 1 3.881493 -0.702154 3.287363 37 1 -0.399412 -0.578262 3.320644 38 1 5.040991 -1.442412 -2.354161 39 8 -1.484091 1.733800 -2.273009 40 1 -2.255713 2.268792 -2.473307 41 8 -3.035484 -0.455500 -2.056344 42 1 -2.800893 -1.148659 -2.676868 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 9.91618 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. Point Number 90 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:21:26 2018, MaxMem= 3087007744 cpu: 9.6 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.714184 -0.286425 -1.143724 2 6 0 1.717205 -0.438357 0.678612 3 6 0 2.926013 -0.527825 1.379593 4 6 0 0.528385 -0.478228 1.404947 5 6 0 2.935874 -0.632931 2.763483 6 6 0 0.542794 -0.568395 2.788438 7 6 0 1.744156 -0.642091 3.474082 8 8 0 -0.412867 -0.450158 -1.232752 9 14 0 -1.771831 0.372193 -1.371855 10 1 0 1.291333 0.941377 -1.636028 11 6 0 1.637692 -1.869999 -2.067650 12 6 0 3.528648 -0.075566 -1.553255 13 6 0 -2.492387 0.942815 0.269795 14 6 0 -3.460852 0.211032 0.963633 15 6 0 -1.986656 2.091570 0.886705 16 6 0 -3.892988 0.599049 2.226978 17 6 0 -2.411925 2.487161 2.148040 18 6 0 -3.364120 1.735725 2.824183 19 1 0 -3.883053 -0.675993 0.504813 20 1 0 -1.238490 2.685065 0.370747 21 1 0 -4.643356 0.015315 2.746359 22 1 0 -1.999694 3.378786 2.604587 23 1 0 -3.696520 2.038434 3.809552 24 1 0 3.529130 0.499005 -2.485457 25 1 0 4.097763 0.508941 -0.833369 26 6 0 3.003682 -2.146813 -2.699319 27 6 0 4.075959 -1.470906 -1.840490 28 1 0 1.754955 -0.711402 4.554454 29 1 0 3.875012 -0.522386 0.864769 30 1 0 -0.409468 -0.444218 0.880765 31 1 0 3.174171 -3.218519 -2.800540 32 1 0 3.030303 -1.715672 -3.702670 33 1 0 4.213386 -2.032208 -0.911536 34 1 0 1.366377 -2.611060 -1.312756 35 1 0 0.815588 -1.821820 -2.773264 36 1 0 3.882173 -0.701993 3.284351 37 1 0 -0.398636 -0.578860 3.322918 38 1 0 5.039256 -1.441787 -2.350691 39 8 0 -1.481346 1.733049 -2.272840 40 1 0 -2.252872 2.268223 -2.473038 41 8 0 -3.030431 -0.457976 -2.055229 42 1 0 -2.795631 -1.148387 -2.678730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828661 0.000000 3 C 2.809614 1.400213 0.000000 4 C 2.817558 1.393716 2.398275 0.000000 5 C 4.108389 2.422746 1.387911 2.768673 0.000000 6 C 4.112609 2.418164 2.768794 1.386501 2.394079 7 C 4.631579 2.803014 2.407639 2.405466 1.387525 8 O 2.135200 2.861932 4.240106 2.800750 5.217026 9 Si 3.555013 4.127320 5.518173 3.704705 6.346162 10 H 1.388763 2.728111 3.731582 3.441641 4.953650 11 C 1.834993 3.098044 3.917229 3.902118 5.153199 12 C 1.872019 2.897270 3.028086 4.232573 4.392751 13 C 4.604813 4.449206 5.723067 3.526046 6.177983 14 C 5.609760 5.226395 6.442901 4.072327 6.698494 15 C 4.844968 4.490258 5.589140 3.632887 5.930978 16 C 6.601975 5.911676 6.963238 4.624371 6.959811 17 C 5.962655 5.269496 6.178530 4.241596 6.221952 18 C 6.754446 5.928740 6.839318 4.697596 6.730834 19 H 5.847948 5.607991 6.866628 4.506678 7.183398 20 H 4.454397 4.311226 5.355700 3.768002 5.844621 21 H 7.459363 6.703590 7.710927 5.365620 7.606920 22 H 6.424678 5.665271 6.405061 4.765173 6.362307 23 H 7.695168 6.726492 7.506552 5.474078 7.226278 24 H 2.389807 3.764712 4.044347 5.009461 5.402278 25 H 2.531872 2.974982 2.710181 4.327242 3.948569 26 C 2.746585 3.998033 4.389154 5.075064 5.669096 27 C 2.732483 3.602188 3.546930 4.909538 4.816489 28 H 5.714149 3.885631 3.388926 3.387955 2.146696 29 H 2.959544 2.167452 1.079663 3.390229 2.121159 30 H 2.938256 2.136266 3.373611 1.074938 3.843377 31 H 3.670665 4.685782 4.977442 5.674108 6.140066 32 H 3.212962 4.748831 5.220273 5.820534 6.556858 33 H 3.057397 3.361525 3.028162 4.621707 4.134704 34 H 2.356580 2.968040 3.744472 3.554872 4.795001 35 H 2.412533 3.826530 4.834722 4.398315 6.046870 36 H 4.947799 3.398009 2.138382 3.850990 1.082384 37 H 4.949790 3.389525 3.851287 2.132629 3.381545 38 H 3.721255 4.606471 4.383622 5.948212 5.588671 39 O 3.945198 4.863825 6.154399 4.738658 7.104522 40 H 4.902126 5.746302 7.034309 5.506102 7.922180 41 O 4.834422 5.478532 6.876198 4.963708 7.671205 42 H 4.841245 5.669354 7.042179 5.307977 7.920449 6 7 8 9 10 6 C 0.000000 7 C 1.385211 0.000000 8 O 4.134881 5.181107 0.000000 9 Si 4.852858 6.072400 1.594489 0.000000 10 H 4.734514 5.368952 2.236805 3.126776 0.000000 11 C 5.145344 5.677137 2.630170 4.139614 2.865326 12 C 5.292305 5.364650 3.972225 5.322449 2.458983 13 C 4.223701 5.543256 2.919320 1.881443 4.236591 14 C 4.468400 5.841428 3.814642 2.886740 5.465794 15 C 4.134020 5.299659 3.664600 2.846664 4.293290 16 C 4.621075 5.905345 5.018149 4.183584 6.474349 17 C 4.298476 5.368763 4.904471 4.156016 5.515681 18 C 4.535882 5.671936 5.472358 4.690558 6.495976 19 H 4.981430 6.362640 3.887458 3.012945 5.828667 20 H 4.427551 5.440297 3.616972 2.944569 3.669823 21 H 5.219065 6.462358 5.826408 5.033160 7.435283 22 H 4.698754 5.562363 5.648363 4.990352 5.895307 23 H 5.080356 6.074431 6.511551 5.773020 7.465691 24 H 6.153984 6.324898 4.243762 5.418153 2.434124 25 H 5.188057 5.041674 4.628732 5.895829 2.950815 26 C 6.217946 6.477768 4.086840 5.559953 3.687769 27 C 5.892772 5.862501 4.643364 6.149250 3.689858 28 H 2.146764 1.082647 6.185423 6.980941 6.424071 29 H 3.847895 3.370963 4.773962 6.139185 3.882265 30 H 2.135753 3.376765 2.113528 2.756240 3.338688 31 H 6.721903 6.932085 4.794645 6.276726 4.712314 32 H 7.045455 7.369703 4.422379 5.731699 3.788791 33 H 5.413483 5.221414 4.899823 6.466518 4.231487 34 H 4.655165 5.189737 2.800287 4.330317 3.567904 35 H 5.707716 6.425211 2.400778 3.670474 3.025705 36 H 3.378643 2.147255 6.238189 7.402830 5.798555 37 H 1.082622 2.149048 4.557510 4.983078 5.455113 38 H 6.884158 6.739820 5.653207 7.116147 4.498571 39 O 5.916952 7.005160 2.643828 1.657734 2.952969 40 H 6.598885 7.733977 3.509064 2.244757 3.875887 41 O 6.020070 7.307794 2.743752 1.655372 4.561969 42 H 6.432060 7.663100 2.873315 2.251278 4.707188 11 12 13 14 15 11 C 0.000000 12 C 2.657124 0.000000 13 C 5.516623 6.372870 0.000000 14 C 6.286057 7.434377 1.398156 0.000000 15 C 6.128469 6.408467 1.398563 2.390731 0.000000 16 C 7.424854 8.356192 2.431137 1.390446 2.767319 17 C 7.290835 7.453694 2.432958 2.771972 1.388637 18 C 7.870794 8.363789 2.813098 2.407424 2.403717 19 H 6.206597 7.715534 2.147027 1.084243 3.376621 20 H 5.913274 5.835106 2.148925 3.378053 1.085449 21 H 8.135149 9.234532 3.408855 2.148193 3.850611 22 H 7.912656 7.731931 3.409978 3.855175 2.146675 23 H 8.847099 9.242929 3.896177 3.390308 3.386664 24 H 3.060111 1.095049 6.636796 7.799936 6.658201 25 H 3.637960 1.088015 6.695916 7.775000 6.517938 26 C 1.530216 2.424689 6.969091 7.795310 7.465047 27 C 2.481134 1.526116 7.309072 8.215567 7.542157 28 H 6.723716 6.391743 6.255770 6.399181 5.942111 29 H 3.926925 2.483235 6.560837 7.373098 6.418130 30 H 3.862235 4.644255 2.575986 3.122045 2.986265 31 H 2.171728 3.399931 7.671607 8.363872 8.272059 32 H 2.153247 2.749233 7.303981 8.223239 7.792774 33 H 2.827916 2.170050 7.430592 8.212326 7.660269 34 H 1.092085 3.340956 5.479467 6.037242 6.180225 35 H 1.084466 3.449423 5.276942 6.031984 6.046699 36 H 5.919953 4.890789 7.240716 7.754957 6.927904 37 H 5.905243 6.281236 4.002606 3.945544 3.948182 38 H 3.440075 2.187328 8.323396 9.271914 8.504633 39 O 4.769953 5.374842 2.848098 4.087754 3.219720 40 H 5.694358 6.305975 3.055684 4.183534 3.374900 41 O 4.877021 6.589365 2.767208 3.121916 4.030462 42 H 4.533045 6.512614 3.627518 3.944281 4.885088 16 17 18 19 20 16 C 0.000000 17 C 2.400989 0.000000 18 C 1.388664 1.388704 0.000000 19 H 2.142821 3.856158 3.386023 0.000000 20 H 3.852715 2.138898 3.382143 4.278831 0.000000 21 H 1.083306 3.383385 2.145300 2.465866 4.936011 22 H 3.384389 1.083219 2.146981 4.939365 2.459821 23 H 2.148248 2.147594 1.083086 4.280678 4.276145 24 H 8.792321 7.792188 8.788552 8.078539 5.972183 25 H 8.557216 7.428202 8.400141 8.178522 5.887360 26 C 8.909109 8.619710 9.280737 7.736724 7.125193 27 C 9.183308 8.582966 9.348606 8.335359 7.099651 28 H 6.247695 5.777934 5.931880 6.941757 6.164422 29 H 7.965868 7.087294 7.832202 7.767930 6.056377 30 H 3.877579 3.769457 4.154395 3.501551 3.277165 31 H 9.475997 9.394025 9.946421 8.197208 8.023774 32 H 9.404820 9.028425 9.767323 8.159556 7.360829 33 H 9.082240 8.583731 9.250486 8.330527 7.322558 34 H 7.106015 7.228038 7.641099 5.882564 6.137463 35 H 7.282426 7.294066 7.839483 5.842597 5.866520 36 H 7.953860 7.146858 7.659176 8.247742 6.795766 37 H 3.846954 3.851513 3.794751 4.482445 4.480388 38 H 10.242317 9.549624 10.367865 9.399359 7.990446 39 O 5.229755 4.580267 5.433644 4.391701 2.820260 40 H 5.250360 4.628995 5.438656 4.493717 3.047924 41 O 4.494286 5.169512 5.360254 2.707085 4.356043 42 H 5.322002 6.054928 6.238857 3.397144 5.139976 21 22 23 24 25 21 H 0.000000 22 H 4.280418 0.000000 23 H 2.473841 2.475419 0.000000 24 H 9.715729 8.047956 9.706029 0.000000 25 H 9.458609 7.565351 9.200375 1.747237 0.000000 26 C 9.633660 9.148630 10.235937 2.705953 3.425173 27 C 9.963659 8.954987 10.229852 2.143724 2.221388 28 H 6.688476 5.884642 6.151021 7.360240 6.000552 29 H 8.740257 7.263490 8.518077 3.519501 1.999231 30 H 4.649454 4.485058 5.054312 5.266277 4.915475 31 H 10.116299 9.975406 10.887390 3.747701 4.314713 32 H 10.172086 9.541272 10.759969 2.575894 3.784345 33 H 9.798695 8.957920 10.071018 3.058180 2.544978 34 H 7.713050 7.909125 8.572558 3.965505 4.174289 35 H 7.977554 7.993335 8.865334 3.582230 4.468592 36 H 8.572550 7.191050 8.076036 5.904042 4.297494 37 H 4.324709 4.329243 4.238287 7.094108 6.218974 38 H 11.038842 9.866079 11.241633 2.462786 2.644620 39 O 6.175862 5.173628 6.480412 5.164586 5.890414 40 H 6.167018 5.203818 6.450415 6.046639 6.790741 41 O 5.087315 6.123483 6.408696 6.642948 7.296507 42 H 5.848066 7.003017 7.284589 6.538644 7.326048 26 27 28 29 30 26 C 0.000000 27 C 1.531083 0.000000 28 H 7.499130 6.845379 0.000000 29 H 4.012568 2.873760 4.259594 0.000000 30 H 5.231197 5.345874 4.272248 4.285222 0.000000 31 H 1.089893 2.188394 7.899098 4.603781 5.838768 32 H 1.092385 2.149656 8.415175 4.795724 5.869965 33 H 2.161639 1.094030 6.137219 2.355699 5.206229 34 H 2.195189 2.986685 6.179307 3.923954 3.558140 35 H 2.213333 3.409285 7.470669 4.927868 4.092734 36 H 6.218002 5.185825 2.477561 2.426249 4.925632 37 H 7.092362 6.890467 2.484392 4.930492 2.445886 38 H 2.182238 1.090455 7.681219 3.541179 6.412958 39 O 5.945645 6.429300 7.941091 6.604707 3.979276 40 H 6.868414 7.378029 8.621282 7.515279 4.690786 41 O 6.299012 7.181429 8.164071 7.497711 3.935695 42 H 5.884668 6.930037 8.556737 7.579297 4.342768 31 32 33 34 35 31 H 0.000000 32 H 1.758718 0.000000 33 H 2.460820 3.048001 0.000000 34 H 2.418807 3.046648 2.932832 0.000000 35 H 2.741246 2.404168 3.880119 1.749101 0.000000 36 H 6.622693 7.111377 4.414141 5.577378 6.881326 37 H 7.565018 7.899928 6.427563 5.360465 6.338985 38 H 2.614896 2.436955 1.761200 3.991810 4.261732 39 O 6.816916 5.856029 6.961341 5.282289 4.261857 40 H 7.724274 6.730183 7.921142 6.184871 5.121917 41 O 6.831777 6.405339 7.500608 4.951663 4.143369 42 H 6.319717 5.942371 7.282199 4.618183 3.674691 36 37 38 39 40 36 H 0.000000 37 H 4.282753 0.000000 38 H 5.799986 7.906020 0.000000 39 O 8.098095 6.150585 7.252854 0.000000 40 H 8.922359 6.718422 8.182560 0.960075 0.000000 41 O 8.738120 5.988775 8.134804 2.692138 2.865541 42 H 8.963853 6.487660 7.847238 3.192924 3.465563 41 42 41 O 0.000000 42 H 0.959455 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3728583 0.2003524 0.1465927 Leave Link 202 at Thu Mar 1 19:21:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2015.3201001414 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030794013 Hartrees. Nuclear repulsion after empirical dispersion term = 2015.3170207400 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3537 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 393.523 Ang**2 GePol: Cavity volume = 496.890 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152448653 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2015.3017758747 Hartrees. Leave Link 301 at Thu Mar 1 19:21:27 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44234 LenP2D= 95451. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:21:30 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:21:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45890241813 Leave Link 401 at Thu Mar 1 19:21:39 2018, MaxMem= 3087007744 cpu: 97.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37531107. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 6.71D-15 for 2633 2301. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 6.77D-14 for 1217 1152. E= -1478.99356153283 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99356153283 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.709 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.38D-03 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 E= -1478.99359310363 Delta-E= -0.000031570799 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99359310363 IErMin= 2 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.102D+01 Coeff: -0.171D-01 0.102D+01 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.91D-04 DE=-3.16D-05 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99359415571 Delta-E= -0.000001052078 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99359415571 IErMin= 3 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.540D+00 0.511D+00 Coeff: -0.514D-01 0.540D+00 0.511D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.15D-04 DE=-1.05D-06 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.13D+00 9.50D-01 E= -1478.99359521513 Delta-E= -0.000001059420 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99359521513 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.231D-01 0.177D+00 0.812D+00 Coeff: -0.119D-01 0.231D-01 0.177D+00 0.812D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=6.74D-05 DE=-1.06D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.64D-01 E= -1478.99359528780 Delta-E= -0.000000072672 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99359528780 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 7.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.461D-01 0.139D-01 0.314D+00 0.718D+00 Coeff: 0.179D-03-0.461D-01 0.139D-01 0.314D+00 0.718D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=2.16D-05 DE=-7.27D-08 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.05D+00 9.12D-01 E= -1478.99359529679 Delta-E= -0.000000008994 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99359529679 IErMin= 6 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.226D-01-0.145D-01 0.466D-01 0.303D+00 0.686D+00 Coeff: 0.137D-02-0.226D-01-0.145D-01 0.466D-01 0.303D+00 0.686D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=6.28D-06 DE=-8.99D-09 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 9.88D-01 CP: 9.14D-01 E= -1478.99359529814 Delta-E= -0.000000001350 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99359529814 IErMin= 7 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-03-0.260D-02-0.740D-02-0.218D-01 0.306D-01 0.275D+00 Coeff-Com: 0.726D+00 Coeff: 0.470D-03-0.260D-02-0.740D-02-0.218D-01 0.306D-01 0.275D+00 Coeff: 0.726D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.00D-06 DE=-1.35D-09 OVMax= 4.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.08D+00 1.01D+00 CP: 1.02D+00 9.45D-01 E= -1478.99359529824 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99359529824 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-04 0.163D-02-0.140D-02-0.154D-01-0.222D-01 0.393D-01 Coeff-Com: 0.316D+00 0.682D+00 Coeff: 0.514D-04 0.163D-02-0.140D-02-0.154D-01-0.222D-01 0.393D-01 Coeff: 0.316D+00 0.682D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=6.19D-07 DE=-9.23D-11 OVMax= 1.55D-06 Error on total polarization charges = 0.00906 SCF Done: E(RM062X) = -1478.99359530 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0037 KE= 1.473590807268D+03 PE=-7.510402911020D+03 EE= 2.542516732579D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Thu Mar 1 19:37:29 2018, MaxMem= 3087007744 cpu: 11314.4 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:37:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50292576D+02 Leave Link 801 at Thu Mar 1 19:37:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:37:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:37:30 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:37:30 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:37:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44234 LenP2D= 95451. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 19:37:53 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:37:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 19:42:28 2018, MaxMem= 3087007744 cpu: 3299.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.24042409D+00-6.52504115D-01 1.02823791D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007529712 0.001081327 -0.001584010 2 6 -0.001333271 0.000017469 -0.000321806 3 6 -0.000946021 0.000090345 -0.000945153 4 6 -0.000728593 -0.000181433 0.000667589 5 6 -0.000010706 0.000022285 -0.000945117 6 6 0.000098610 -0.000207718 0.000657105 7 6 0.000509931 -0.000109206 -0.000089678 8 8 0.003502845 0.001197052 0.001139048 9 14 0.003993273 -0.000022932 0.001124934 10 1 0.000039976 0.000152227 -0.000017669 11 6 -0.001055706 0.000253324 -0.001055304 12 6 -0.002108497 0.000233411 0.000086605 13 6 0.000965272 -0.000259037 0.000103577 14 6 0.000664806 -0.000222571 -0.000268098 15 6 0.000595232 -0.000102345 0.000115452 16 6 0.000105989 -0.000050142 -0.000507814 17 6 0.000021550 0.000038998 -0.000133606 18 6 -0.000193537 0.000046064 -0.000432816 19 1 0.000079042 -0.000028035 -0.000024213 20 1 0.000068596 -0.000011929 0.000033881 21 1 -0.000005559 -0.000002351 -0.000062626 22 1 -0.000017964 0.000009660 -0.000007310 23 1 -0.000049182 0.000010763 -0.000050282 24 1 -0.000163570 -0.000041330 -0.000032507 25 1 -0.000212706 0.000093921 -0.000025063 26 6 -0.000468254 -0.000120216 0.000501284 27 6 -0.001315099 0.000418280 0.001153978 28 1 0.000102981 -0.000011704 -0.000009266 29 1 -0.000105703 0.000018440 -0.000121895 30 1 -0.000103382 -0.000019899 0.000142597 31 1 -0.000028415 -0.000014071 0.000103476 32 1 0.000046323 -0.000056635 0.000025905 33 1 -0.000159647 0.000058788 0.000118485 34 1 -0.000174831 0.000023938 -0.000116954 35 1 -0.000005258 0.000001568 -0.000186111 36 1 0.000029424 0.000007516 -0.000135213 37 1 0.000035648 -0.000027079 0.000101662 38 1 -0.000078391 0.000028653 0.000154554 39 8 0.001959982 -0.000535262 0.000118345 40 1 0.000127920 -0.000025042 0.000012036 41 8 0.003614502 -0.001781981 0.000785226 42 1 0.000232102 0.000026889 -0.000073229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529712 RMS 0.001028959 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 19:42:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 300 Point Number: 90 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.714184 -0.286425 -1.143724 2 6 1.717205 -0.438357 0.678612 3 6 2.926013 -0.527825 1.379593 4 6 0.528385 -0.478228 1.404947 5 6 2.935874 -0.632931 2.763483 6 6 0.542794 -0.568395 2.788438 7 6 1.744156 -0.642091 3.474082 8 8 -0.412867 -0.450158 -1.232752 9 14 -1.771831 0.372193 -1.371855 10 1 1.291333 0.941377 -1.636028 11 6 1.637692 -1.869999 -2.067650 12 6 3.528648 -0.075566 -1.553255 13 6 -2.492387 0.942815 0.269795 14 6 -3.460852 0.211032 0.963633 15 6 -1.986656 2.091570 0.886705 16 6 -3.892988 0.599049 2.226978 17 6 -2.411925 2.487161 2.148040 18 6 -3.364120 1.735725 2.824183 19 1 -3.883053 -0.675993 0.504813 20 1 -1.238490 2.685065 0.370747 21 1 -4.643356 0.015315 2.746359 22 1 -1.999694 3.378786 2.604587 23 1 -3.696520 2.038434 3.809552 24 1 3.529130 0.499005 -2.485457 25 1 4.097763 0.508941 -0.833369 26 6 3.003682 -2.146813 -2.699319 27 6 4.075959 -1.470906 -1.840490 28 1 1.754955 -0.711402 4.554454 29 1 3.875012 -0.522386 0.864769 30 1 -0.409468 -0.444218 0.880765 31 1 3.174171 -3.218519 -2.800540 32 1 3.030303 -1.715672 -3.702670 33 1 4.213386 -2.032208 -0.911536 34 1 1.366377 -2.611060 -1.312756 35 1 0.815588 -1.821820 -2.773264 36 1 3.882173 -0.701993 3.284351 37 1 -0.398636 -0.578860 3.322918 38 1 5.039256 -1.441787 -2.350691 39 8 -1.481346 1.733049 -2.272840 40 1 -2.252872 2.268223 -2.473038 41 8 -3.030431 -0.457976 -2.055229 42 1 -2.795631 -1.148387 -2.678730 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.02769 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. Point Number 91 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 19:42:29 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.708725 -0.285648 -1.144864 2 6 0 1.714709 -0.438327 0.678013 3 6 0 2.924244 -0.527655 1.377827 4 6 0 0.527024 -0.478573 1.406200 5 6 0 2.935854 -0.632887 2.761719 6 6 0 0.542980 -0.568787 2.789669 7 6 0 1.745110 -0.642295 3.473916 8 8 0 -0.407955 -0.448478 -1.231156 9 14 0 -1.768626 0.372181 -1.370953 10 1 0 1.292143 0.944880 -1.636471 11 6 0 1.635716 -1.869530 -2.069613 12 6 0 3.524691 -0.075124 -1.553100 13 6 0 -2.490576 0.942333 0.269988 14 6 0 -3.459600 0.210614 0.963128 15 6 0 -1.985537 2.091379 0.886921 16 6 0 -3.892786 0.598953 2.226024 17 6 0 -2.411883 2.487234 2.147790 18 6 0 -3.364482 1.735810 2.823368 19 1 0 -3.881282 -0.676625 0.504263 20 1 0 -1.236950 2.684804 0.371499 21 1 0 -4.643481 0.015257 2.744959 22 1 0 -2.000095 3.379005 2.604427 23 1 0 -3.697625 2.038677 3.808434 24 1 0 3.525466 0.498097 -2.486200 25 1 0 4.093035 0.511060 -0.833914 26 6 0 3.002799 -2.147036 -2.698379 27 6 0 4.073494 -1.470116 -1.838342 28 1 0 1.757253 -0.711663 4.554270 29 1 0 3.872675 -0.521971 0.862044 30 1 0 -0.411793 -0.444668 0.883926 31 1 0 3.173536 -3.218845 -2.798234 32 1 0 3.031316 -1.716926 -3.702122 33 1 0 4.209829 -2.030882 -0.908900 34 1 0 1.362475 -2.610536 -1.315333 35 1 0 0.815422 -1.821793 -2.777429 36 1 0 3.882850 -0.701823 3.281348 37 1 0 -0.397858 -0.579469 3.325196 38 1 0 5.037498 -1.441138 -2.347262 39 8 0 -1.478589 1.732300 -2.272677 40 1 0 -2.250005 2.267680 -2.472772 41 8 0 -3.025356 -0.460464 -2.054114 42 1 0 -2.790341 -1.148111 -2.680584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829270 0.000000 3 C 2.810699 1.400248 0.000000 4 C 2.818079 1.393726 2.397891 0.000000 5 C 4.109478 2.422989 1.387935 2.768339 0.000000 6 C 4.113354 2.418483 2.768647 1.386499 2.393895 7 C 4.632672 2.803498 2.407714 2.405408 1.387510 8 O 2.124687 2.854949 4.232803 2.798346 5.211345 9 Si 3.546241 4.121749 5.512580 3.702212 6.342024 10 H 1.389034 2.729223 3.730698 3.445210 4.953302 11 C 1.835531 3.099037 3.917369 3.904515 5.153776 12 C 1.873155 2.895828 3.025832 4.231576 4.390386 13 C 4.598247 4.444899 5.719131 3.523615 6.175450 14 C 5.603703 5.222632 6.439758 4.069946 6.696884 15 C 4.840039 4.487190 5.586258 3.631428 5.929298 16 C 6.597146 5.909001 6.961364 4.622542 6.959506 17 C 5.959015 5.267629 6.177108 4.240654 6.221765 18 C 6.750599 5.926854 6.838197 4.696347 6.731178 19 H 5.841289 5.603757 6.862980 4.503984 7.181320 20 H 4.449712 4.308153 5.352394 3.766851 5.842304 21 H 7.454648 6.701088 7.709362 5.363792 7.607015 22 H 6.422010 5.664174 6.404347 4.764765 6.362673 23 H 7.691961 6.725209 7.506201 5.473110 7.227441 24 H 2.390395 3.764037 4.042814 5.009523 5.400687 25 H 2.533055 2.973834 2.708653 4.325959 3.946677 26 C 2.748236 3.997360 4.386801 5.075510 5.666551 27 C 2.734229 3.600069 3.542986 4.907918 4.812040 28 H 5.715241 3.886115 3.389029 3.387940 2.146753 29 H 2.960778 2.167413 1.079623 3.389892 2.121014 30 H 2.939026 2.136457 3.373421 1.074847 3.842950 31 H 3.671914 4.684416 4.974348 5.673657 6.136509 32 H 3.215179 4.749090 5.218402 5.822367 6.554807 33 H 3.058928 3.358593 3.023498 4.618702 4.129267 34 H 2.356704 2.969173 3.745748 3.556681 4.796766 35 H 2.413089 3.829200 4.836122 4.403426 6.049122 36 H 4.948876 3.398179 2.138375 3.850661 1.082390 37 H 4.950298 3.389754 3.851141 2.132634 3.381418 38 H 3.723124 4.604220 4.379107 5.946376 5.583176 39 O 3.937391 4.859563 6.149677 4.737572 7.101166 40 H 4.894320 5.741853 7.029500 5.504564 7.918732 41 O 4.823776 5.471126 6.868804 4.959184 7.665376 42 H 4.831550 5.663872 7.036488 5.306129 7.916655 6 7 8 9 10 6 C 0.000000 7 C 1.385176 0.000000 8 O 4.133496 5.177930 0.000000 9 Si 4.851775 6.070277 1.595133 0.000000 10 H 4.737419 5.370322 2.235187 3.125187 0.000000 11 C 5.147681 5.678802 2.626593 4.135570 2.868197 12 C 5.290930 5.362787 3.963426 5.315305 2.455937 13 C 4.223120 5.542314 2.919777 1.881216 4.235983 14 C 4.468150 5.841277 3.815995 2.886768 5.465905 15 C 4.134046 5.299363 3.664136 2.846171 4.292453 16 C 4.621400 5.906252 5.019288 4.183506 6.474722 17 C 4.299127 5.369651 4.904224 4.155572 5.515369 18 C 4.536581 5.673317 5.472781 4.690263 6.496144 19 H 4.980844 6.362099 3.889438 3.013261 5.828923 20 H 4.427364 5.439417 3.615687 2.943985 3.668186 21 H 5.219433 6.463578 5.827883 5.033181 7.435909 22 H 4.699639 5.563580 5.647676 4.989812 5.894829 23 H 5.081287 6.076419 6.511938 5.772720 7.466000 24 H 6.153719 6.324014 4.235911 5.411751 2.430923 25 H 5.186454 5.039879 4.619245 5.887849 2.945724 26 C 6.217737 6.476361 4.083024 5.556529 3.689706 27 C 5.890280 5.858903 4.636357 6.143523 3.689020 28 H 2.146786 1.082647 6.182924 6.979600 6.425398 29 H 3.847700 3.370888 4.765573 6.132705 3.879867 30 H 2.135147 3.376290 2.115089 2.755489 3.344643 31 H 6.720661 6.929566 4.791424 6.273561 4.714439 32 H 7.046516 7.369171 4.420771 5.730459 3.791681 33 H 5.409521 5.216521 4.892012 6.459886 4.230533 34 H 4.657397 5.192040 2.795711 4.324753 3.570582 35 H 5.712865 6.429218 2.402832 3.670013 3.030433 36 H 3.378487 2.147221 6.232005 7.398417 5.797269 37 H 1.082626 2.149040 4.558246 4.983820 5.458743 38 H 6.881115 6.735286 5.646595 7.110882 4.497331 39 O 5.916849 7.003876 2.643259 1.657454 2.949873 40 H 6.598454 7.732528 3.508884 2.244693 3.872469 41 O 6.017224 7.304075 2.743754 1.655105 4.559628 42 H 6.431976 7.661856 2.875081 2.251738 4.705047 11 12 13 14 15 11 C 0.000000 12 C 2.656107 0.000000 13 C 5.514217 6.367284 0.000000 14 C 6.283849 7.429224 1.398164 0.000000 15 C 6.127264 6.403909 1.398563 2.390804 0.000000 16 C 7.423627 8.351953 2.431086 1.390454 2.767333 17 C 7.290469 7.450180 2.432910 2.772027 1.388619 18 C 7.870306 8.360243 2.813018 2.407439 2.403694 19 H 6.203638 7.709927 2.147085 1.084235 3.376703 20 H 5.912123 5.830481 2.148974 3.378138 1.085447 21 H 8.133931 9.230412 3.408805 2.148176 3.850617 22 H 7.912831 7.729120 3.409920 3.855220 2.146630 23 H 8.847036 9.239916 3.896093 3.390315 3.386629 24 H 3.057835 1.095106 6.632246 7.795618 6.654897 25 H 3.637660 1.088051 6.689434 7.769293 6.512121 26 C 1.530121 2.424223 6.966532 7.792801 7.463379 27 C 2.481084 1.525959 7.304244 8.211004 7.538114 28 H 6.725419 6.389757 6.255784 6.400192 5.942640 29 H 3.926132 2.480662 6.556347 7.369475 6.414738 30 H 3.865995 4.644520 2.573331 3.118461 2.984663 31 H 2.171734 3.399508 7.668869 8.361072 8.270120 32 H 2.153154 2.749042 7.303465 8.222649 7.793030 33 H 2.828311 2.170115 7.424635 8.206639 7.655101 34 H 1.092103 3.340663 5.475593 6.033463 6.177953 35 H 1.084511 3.448184 5.277950 6.033096 6.048615 36 H 5.919961 4.888038 7.238239 7.753596 6.926270 37 H 5.907930 6.280010 4.003704 3.946880 3.949600 38 H 3.439874 2.187527 8.318824 9.267559 8.500685 39 O 4.765849 5.368183 2.848387 4.087832 3.220093 40 H 5.690156 6.299336 3.055674 4.183305 3.374694 41 O 4.869425 6.580472 2.766817 3.121323 4.030237 42 H 4.525894 6.504011 3.628456 3.945970 4.885601 16 17 18 19 20 16 C 0.000000 17 C 2.401000 0.000000 18 C 1.388657 1.388701 0.000000 19 H 2.142823 3.856205 3.386025 0.000000 20 H 3.852727 2.138857 3.382107 4.278939 0.000000 21 H 1.083299 3.383387 2.145294 2.465839 4.936015 22 H 3.384400 1.083210 2.146993 4.939402 2.459730 23 H 2.148235 2.147574 1.083082 4.280670 4.276087 24 H 8.788953 7.789907 8.786059 8.073584 5.968981 25 H 8.552443 7.423596 8.395849 8.172578 5.881064 26 C 8.907261 8.618619 9.279464 7.733666 7.123643 27 C 9.179419 8.579626 9.345212 8.330419 7.095602 28 H 6.249911 5.779774 5.934502 6.942395 6.164155 29 H 7.963624 7.085487 7.830761 7.763747 6.052463 30 H 3.873976 3.767461 4.151421 3.497900 3.276745 31 H 9.473735 9.392518 9.944682 8.193890 8.022011 32 H 9.404754 9.029111 9.767786 8.158426 7.361230 33 H 9.077233 8.579266 9.245971 8.324489 7.317412 34 H 7.103506 7.226773 7.639613 5.877748 6.135392 35 H 7.284351 7.296642 7.842006 5.842939 5.868338 36 H 7.954008 7.146937 7.660001 8.245882 6.793291 37 H 3.848556 3.853213 3.796473 4.483452 4.481504 38 H 10.238501 9.546249 10.364443 9.394696 7.986473 39 O 5.229831 4.580556 5.433809 4.391725 2.820873 40 H 5.249958 4.628606 5.438202 4.493632 3.047975 41 O 4.493815 5.169261 5.359893 2.706405 4.355996 42 H 5.323760 6.055754 6.240202 3.399368 5.139988 21 22 23 24 25 21 H 0.000000 22 H 4.280426 0.000000 23 H 2.473833 2.475423 0.000000 24 H 9.712356 8.046487 9.704063 0.000000 25 H 9.454145 7.561318 9.196705 1.747098 0.000000 26 C 9.631772 9.147996 10.234964 2.704612 3.424955 27 C 9.959850 8.952131 10.226826 2.143342 2.221331 28 H 6.691144 5.886690 6.154375 7.359234 5.998621 29 H 8.738357 7.262434 8.517486 3.517361 1.997995 30 H 4.645660 4.483671 5.051380 5.267690 4.915065 31 H 10.113958 9.974309 10.885883 3.746582 4.314652 32 H 10.171913 9.542336 10.760653 2.574680 3.783885 33 H 9.793797 8.953966 10.066895 3.058098 2.545728 34 H 7.710529 7.908602 8.571626 3.963970 4.175174 35 H 7.979419 7.996237 8.868168 3.579251 4.467907 36 H 8.573227 7.191691 8.077856 5.901876 4.295421 37 H 4.326163 4.330842 4.239890 7.094078 6.217359 38 H 11.035087 9.863099 11.238508 2.462961 2.644486 39 O 6.175876 5.173950 6.480579 5.158432 5.882556 40 H 6.166591 5.203407 6.449929 6.040503 6.782752 41 O 5.086820 6.123291 6.408363 6.634667 7.287265 42 H 5.850134 7.003615 7.286023 6.529718 7.317370 26 27 28 29 30 26 C 0.000000 27 C 1.531102 0.000000 28 H 7.497507 6.841470 0.000000 29 H 4.009256 2.869039 4.259522 0.000000 30 H 5.233584 5.346034 4.271706 4.285221 0.000000 31 H 1.089907 2.188463 7.896274 4.599952 5.840286 32 H 1.092386 2.149588 8.414381 4.792433 5.874136 33 H 2.161631 1.094033 6.132023 2.350900 5.204775 34 H 2.195066 2.987260 6.181731 3.924815 3.560301 35 H 2.212837 3.408899 7.474840 4.927686 4.099762 36 H 6.214521 5.180525 2.477618 2.426001 4.925212 37 H 7.092615 6.888276 2.484472 4.930301 2.445028 38 H 2.182104 1.090479 7.676151 3.535721 6.413135 39 O 5.942500 6.424153 7.940456 6.598807 3.980125 40 H 6.865316 7.372941 8.620552 7.509351 4.690765 41 O 6.292714 7.173536 8.161322 7.489365 3.932307 42 H 5.878660 6.922810 8.556531 7.572189 4.342587 31 32 33 34 35 31 H 0.000000 32 H 1.758693 0.000000 33 H 2.460638 3.047876 0.000000 34 H 2.418466 3.046364 2.934043 0.000000 35 H 2.740965 2.403381 3.880349 1.749030 0.000000 36 H 6.618145 7.108052 4.408117 5.578974 6.882748 37 H 7.564228 7.901660 6.423779 5.362695 6.344875 38 H 2.614952 2.436489 1.761170 3.992264 4.260971 39 O 6.814126 5.854888 6.955540 5.277157 4.260145 40 H 7.721572 6.729096 7.915351 6.179536 5.119907 41 O 6.825587 6.401398 7.491703 4.941828 4.138596 42 H 6.314239 5.937911 7.274650 4.609607 3.669435 36 37 38 39 40 36 H 0.000000 37 H 4.282680 0.000000 38 H 5.793190 7.903312 0.000000 39 O 8.094269 6.152109 7.248150 0.000000 40 H 8.918506 6.719608 8.177945 0.960079 0.000000 41 O 8.732051 5.987894 8.127563 2.692299 2.866917 42 H 8.959648 6.489740 7.840411 3.191215 3.464502 41 42 41 O 0.000000 42 H 0.959456 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3730681 0.2005655 0.1467384 Leave Link 202 at Thu Mar 1 19:42:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2015.9891031208 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030801008 Hartrees. Nuclear repulsion after empirical dispersion term = 2015.9860230200 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3535 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 393.410 Ang**2 GePol: Cavity volume = 496.741 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152419211 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2015.9707810989 Hartrees. Leave Link 301 at Thu Mar 1 19:42:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44237 LenP2D= 95462. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 19:42:33 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 19:42:33 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45879897824 Leave Link 401 at Thu Mar 1 19:42:41 2018, MaxMem= 3087007744 cpu: 96.1 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37488675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 1984 1766. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-14 for 1216 1151. E= -1478.99385544547 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99385544547 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 2.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.710 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.43D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -1478.99388724288 Delta-E= -0.000031797405 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99388724288 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.102D+01 Coeff: -0.160D-01 0.102D+01 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.90D-04 DE=-3.18D-05 OVMax= 6.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99388829270 Delta-E= -0.000001049818 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99388829270 IErMin= 3 ErrMin= 2.88D-05 ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.540D+00 0.511D+00 Coeff: -0.513D-01 0.540D+00 0.511D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.13D-04 DE=-1.05D-06 OVMax= 2.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.13D+00 9.50D-01 E= -1478.99388936680 Delta-E= -0.000001074101 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99388936680 IErMin= 4 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.238D-01 0.177D+00 0.811D+00 Coeff: -0.119D-01 0.238D-01 0.177D+00 0.811D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=6.83D-07 MaxDP=6.68D-05 DE=-1.07D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.63D-01 E= -1478.99388944020 Delta-E= -0.000000073399 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99388944020 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 7.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.456D-01 0.138D-01 0.312D+00 0.720D+00 Coeff: 0.147D-03-0.456D-01 0.138D-01 0.312D+00 0.720D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.12D-05 DE=-7.34D-08 OVMax= 3.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.05D+00 9.14D-01 E= -1478.99388944932 Delta-E= -0.000000009124 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99388944932 IErMin= 6 ErrMin= 8.67D-07 ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 8.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.225D-01-0.145D-01 0.463D-01 0.304D+00 0.685D+00 Coeff: 0.135D-02-0.225D-01-0.145D-01 0.463D-01 0.304D+00 0.685D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=6.24D-06 DE=-9.12D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 9.89D-01 CP: 9.13D-01 E= -1478.99388945030 Delta-E= -0.000000000980 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99388945030 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.258D-02-0.736D-02-0.216D-01 0.306D-01 0.274D+00 Coeff-Com: 0.727D+00 Coeff: 0.466D-03-0.258D-02-0.736D-02-0.216D-01 0.306D-01 0.274D+00 Coeff: 0.727D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.97D-06 DE=-9.80D-10 OVMax= 4.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.08D+00 1.01D+00 CP: 1.02D+00 9.42D-01 E= -1478.99388945051 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99388945051 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04 0.160D-02-0.140D-02-0.153D-01-0.221D-01 0.393D-01 Coeff-Com: 0.315D+00 0.682D+00 Coeff: 0.522D-04 0.160D-02-0.140D-02-0.153D-01-0.221D-01 0.393D-01 Coeff: 0.315D+00 0.682D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=6.08D-07 DE=-2.04D-10 OVMax= 1.62D-06 Error on total polarization charges = 0.00907 SCF Done: E(RM062X) = -1478.99388945 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0037 KE= 1.473589600296D+03 PE=-7.511726101828D+03 EE= 2.543171830982D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 19:58:27 2018, MaxMem= 3087007744 cpu: 11271.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 19:58:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48230734D+02 Leave Link 801 at Thu Mar 1 19:58:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 19:58:27 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 19:58:28 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 19:58:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 19:58:28 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44237 LenP2D= 95462. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 19:58:50 2018, MaxMem= 3087007744 cpu: 261.9 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 19:58:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:03:25 2018, MaxMem= 3087007744 cpu: 3291.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.19431842D+00-6.43540044D-01 1.01052862D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007593971 0.001083665 -0.001577641 2 6 -0.001340896 0.000014151 -0.000319352 3 6 -0.000953125 0.000091936 -0.000947337 4 6 -0.000732704 -0.000189552 0.000675021 5 6 -0.000010713 0.000024319 -0.000948781 6 6 0.000100596 -0.000213405 0.000664084 7 6 0.000514556 -0.000110168 -0.000088484 8 8 0.003514127 0.001206308 0.001142227 9 14 0.004015356 -0.000005557 0.001129127 10 1 0.000038063 0.000151335 -0.000015716 11 6 -0.001066334 0.000248647 -0.001051913 12 6 -0.002131590 0.000241990 0.000078360 13 6 0.000979551 -0.000259002 0.000103618 14 6 0.000678133 -0.000226279 -0.000274043 15 6 0.000605698 -0.000101932 0.000116987 16 6 0.000110791 -0.000053458 -0.000517802 17 6 0.000023115 0.000039067 -0.000135839 18 6 -0.000195640 0.000045215 -0.000441655 19 1 0.000080642 -0.000028483 -0.000024842 20 1 0.000069673 -0.000011830 0.000034424 21 1 -0.000005298 -0.000002727 -0.000063813 22 1 -0.000018216 0.000009727 -0.000007327 23 1 -0.000049992 0.000010755 -0.000051307 24 1 -0.000166357 -0.000040992 -0.000033325 25 1 -0.000214926 0.000095281 -0.000026227 26 6 -0.000481626 -0.000119987 0.000506405 27 6 -0.001331979 0.000431388 0.001151527 28 1 0.000103809 -0.000011702 -0.000009229 29 1 -0.000106587 0.000019061 -0.000122416 30 1 -0.000104050 -0.000021235 0.000143871 31 1 -0.000028950 -0.000013907 0.000104439 32 1 0.000044966 -0.000057074 0.000026264 33 1 -0.000160490 0.000060296 0.000118429 34 1 -0.000175576 0.000023056 -0.000117304 35 1 -0.000005840 0.000001015 -0.000186106 36 1 0.000029570 0.000008006 -0.000135912 37 1 0.000036063 -0.000027832 0.000102669 38 1 -0.000080018 0.000030014 0.000154050 39 8 0.001984895 -0.000537642 0.000114748 40 1 0.000130230 -0.000024099 0.000012035 41 8 0.003659767 -0.001805556 0.000791591 42 1 0.000235279 0.000027186 -0.000073505 ------------------------------------------------------------------- Cartesian Forces: Max 0.007593971 RMS 0.001037132 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:03:26 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 300 Point Number: 91 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.708725 -0.285648 -1.144864 2 6 1.714709 -0.438327 0.678013 3 6 2.924244 -0.527655 1.377827 4 6 0.527024 -0.478573 1.406200 5 6 2.935854 -0.632887 2.761719 6 6 0.542980 -0.568787 2.789669 7 6 1.745110 -0.642295 3.473916 8 8 -0.407955 -0.448478 -1.231156 9 14 -1.768626 0.372181 -1.370953 10 1 1.292143 0.944880 -1.636471 11 6 1.635716 -1.869530 -2.069613 12 6 3.524691 -0.075124 -1.553100 13 6 -2.490576 0.942333 0.269988 14 6 -3.459600 0.210614 0.963128 15 6 -1.985537 2.091379 0.886921 16 6 -3.892786 0.598953 2.226024 17 6 -2.411883 2.487234 2.147790 18 6 -3.364482 1.735810 2.823368 19 1 -3.881282 -0.676625 0.504263 20 1 -1.236950 2.684804 0.371499 21 1 -4.643481 0.015257 2.744959 22 1 -2.000095 3.379005 2.604427 23 1 -3.697625 2.038677 3.808434 24 1 3.525466 0.498097 -2.486200 25 1 4.093035 0.511060 -0.833914 26 6 3.002799 -2.147036 -2.698379 27 6 4.073494 -1.470116 -1.838342 28 1 1.757253 -0.711663 4.554270 29 1 3.872675 -0.521971 0.862044 30 1 -0.411793 -0.444668 0.883926 31 1 3.173536 -3.218845 -2.798234 32 1 3.031316 -1.716926 -3.702122 33 1 4.209829 -2.030882 -0.908900 34 1 1.362475 -2.610536 -1.315333 35 1 0.815422 -1.821793 -2.777429 36 1 3.882850 -0.701823 3.281348 37 1 -0.397858 -0.579469 3.325196 38 1 5.037498 -1.441138 -2.347262 39 8 -1.478589 1.732300 -2.272677 40 1 -2.250005 2.267680 -2.472772 41 8 -3.025356 -0.460464 -2.054114 42 1 -2.790341 -1.148111 -2.680584 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.13921 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. Point Number 92 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:03:26 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.703265 -0.284875 -1.145990 2 6 0 1.712220 -0.438304 0.677424 3 6 0 2.922477 -0.527484 1.376072 4 6 0 0.525666 -0.478932 1.407457 5 6 0 2.935834 -0.632840 2.759962 6 6 0 0.543169 -0.569187 2.790903 7 6 0 1.746065 -0.642500 3.473754 8 8 0 -0.403069 -0.446800 -1.229569 9 14 0 -1.765431 0.372182 -1.370055 10 1 0 1.292900 0.948340 -1.636869 11 6 0 1.633736 -1.869073 -2.071554 12 6 0 3.520723 -0.074668 -1.552963 13 6 0 -2.488753 0.941855 0.270179 14 6 0 -3.458333 0.210192 0.962615 15 6 0 -1.984408 2.091190 0.887138 16 6 0 -3.892577 0.598851 2.225058 17 6 0 -2.411839 2.487306 2.147537 18 6 0 -3.364846 1.735892 2.822543 19 1 0 -3.879489 -0.677262 0.503704 20 1 0 -1.235397 2.684548 0.372258 21 1 0 -4.643598 0.015190 2.743544 22 1 0 -2.000498 3.379224 2.604269 23 1 0 -3.698739 2.038917 3.807302 24 1 0 3.521770 0.497204 -2.486956 25 1 0 4.088296 0.513192 -0.834481 26 6 0 3.001897 -2.147256 -2.697438 27 6 0 4.071017 -1.469307 -1.836214 28 1 0 1.759550 -0.711923 4.554089 29 1 0 3.870338 -0.521545 0.859329 30 1 0 -0.414114 -0.445144 0.887091 31 1 0 3.172894 -3.219165 -2.795925 32 1 0 3.032290 -1.718180 -3.701570 33 1 0 4.206281 -2.029534 -0.906288 34 1 0 1.358586 -2.610036 -1.317898 35 1 0 0.815246 -1.821776 -2.781558 36 1 0 3.883525 -0.701643 3.278354 37 1 0 -0.397075 -0.580091 3.327476 38 1 0 5.035719 -1.440464 -2.343870 39 8 0 -1.475819 1.731554 -2.272521 40 1 0 -2.247110 2.267162 -2.472507 41 8 0 -3.020258 -0.462966 -2.052999 42 1 0 -2.785024 -1.147831 -2.682429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829880 0.000000 3 C 2.811785 1.400281 0.000000 4 C 2.818597 1.393739 2.397508 0.000000 5 C 4.110568 2.423230 1.387958 2.768008 0.000000 6 C 4.114096 2.418802 2.768500 1.386497 2.393712 7 C 4.633763 2.803980 2.407788 2.405350 1.387495 8 O 2.114201 2.848006 4.225533 2.795977 5.205693 9 Si 3.537482 4.116201 5.507004 3.699743 6.337902 10 H 1.389310 2.730304 3.729797 3.448720 4.952926 11 C 1.836078 3.100022 3.917505 3.906895 5.154345 12 C 1.874291 2.894398 3.023605 4.230588 4.388048 13 C 4.591668 4.440592 5.715187 3.521187 6.172911 14 C 5.597625 5.218860 6.436603 4.067558 6.695262 15 C 4.835104 4.484125 5.583371 3.629977 5.927613 16 C 6.592298 5.906319 6.959481 4.620710 6.959194 17 C 5.955367 5.265766 6.175682 4.239720 6.221574 18 C 6.746740 5.924969 6.837074 4.695104 6.731521 19 H 5.834604 5.599508 6.859315 4.501277 7.179227 20 H 4.445029 4.305087 5.349085 3.765712 5.839980 21 H 7.449912 6.698577 7.707786 5.361957 7.607103 22 H 6.419340 5.663084 6.403633 4.764371 6.363040 23 H 7.688743 6.723930 7.505851 5.472150 7.228608 24 H 2.390983 3.763369 4.041302 5.009584 5.399117 25 H 2.534230 2.972699 2.707154 4.324688 3.944816 26 C 2.749890 3.996683 4.384456 5.075942 5.664012 27 C 2.735971 3.597953 3.539062 4.906298 4.807614 28 H 5.716331 3.886597 3.389131 3.387927 2.146809 29 H 2.962013 2.167370 1.079583 3.389556 2.120870 30 H 2.939795 2.136656 3.373236 1.074760 3.842528 31 H 3.673166 4.683045 4.971259 5.673192 6.132956 32 H 3.217399 4.749342 5.216538 5.824178 6.552759 33 H 3.060454 3.355666 3.018853 4.615702 4.123854 34 H 2.356846 2.970317 3.747033 3.558499 4.798537 35 H 2.413654 3.831855 4.837510 4.408507 6.051356 36 H 4.949955 3.398345 2.138369 3.850334 1.082396 37 H 4.950806 3.389986 3.850996 2.132641 3.381292 38 H 3.724990 4.601976 4.374619 5.944541 5.577712 39 O 3.929585 4.855312 6.144957 4.736500 7.097812 40 H 4.886512 5.737412 7.024687 5.503039 7.915279 41 O 4.813112 5.463713 6.861399 4.954653 7.659535 42 H 4.821833 5.658377 7.030777 5.304268 7.912840 6 7 8 9 10 6 C 0.000000 7 C 1.385142 0.000000 8 O 4.132135 5.174777 0.000000 9 Si 4.850709 6.068169 1.595775 0.000000 10 H 4.740269 5.371647 2.233522 3.123546 0.000000 11 C 5.150003 5.680452 2.623047 4.131545 2.871051 12 C 5.289570 5.360944 3.954644 5.308159 2.452913 13 C 4.222541 5.541368 2.920220 1.880981 4.235301 14 C 4.467895 5.841118 3.817322 2.886782 5.465931 15 C 4.134074 5.299063 3.663670 2.845675 4.291558 16 C 4.621724 5.907155 5.020408 4.183416 6.475013 17 C 4.299784 5.370540 4.903976 4.155124 5.515001 18 C 4.537287 5.674701 5.473196 4.689959 6.496244 19 H 4.980247 6.361546 3.891381 3.013561 5.829086 20 H 4.427181 5.438533 3.614409 2.943403 3.666510 21 H 5.219798 6.464794 5.829335 5.033189 7.436451 22 H 4.700534 5.564800 5.646995 4.989270 5.894312 23 H 5.082230 6.078416 6.512319 5.772410 7.466245 24 H 6.153458 6.323141 4.228064 5.405330 2.427763 25 H 5.184870 5.038110 4.609776 5.879868 2.940649 26 C 6.217518 6.474953 4.079214 5.553101 3.691638 27 C 5.887796 5.855320 4.629361 6.137794 3.688182 28 H 2.146807 1.082647 6.180446 6.978270 6.426678 29 H 3.847506 3.370814 4.757214 6.126238 3.877467 30 H 2.134544 3.375818 2.116689 2.754776 3.350532 31 H 6.719411 6.927043 4.788214 6.270401 4.716554 32 H 7.047561 7.368632 4.419150 5.729197 3.794575 33 H 5.405573 5.211649 4.884226 6.453268 4.229571 34 H 4.659636 5.194349 2.791204 4.319239 3.573247 35 H 5.717983 6.433199 2.404896 3.669563 3.035130 36 H 3.378332 2.147187 6.225849 7.394018 5.795963 37 H 1.082630 2.149033 4.558998 4.984579 5.462311 38 H 6.878082 6.730773 5.639987 7.105606 4.496101 39 O 5.916755 7.002596 2.642682 1.657170 2.946742 40 H 6.598031 7.731080 3.508699 2.244630 3.869012 41 O 6.014373 7.300347 2.743716 1.654834 4.557223 42 H 6.431878 7.660594 2.876796 2.252184 4.702828 11 12 13 14 15 11 C 0.000000 12 C 2.655098 0.000000 13 C 5.511801 6.361680 0.000000 14 C 6.281616 7.424049 1.398172 0.000000 15 C 6.126052 6.399336 1.398562 2.390880 0.000000 16 C 7.422376 8.347700 2.431034 1.390462 2.767348 17 C 7.290093 7.446658 2.432860 2.772082 1.388600 18 C 7.869802 8.356688 2.812934 2.407453 2.403672 19 H 6.200647 7.704294 2.147142 1.084226 3.376786 20 H 5.910973 5.825841 2.149022 3.378225 1.085445 21 H 8.132684 9.226277 3.408754 2.148159 3.850625 22 H 7.913002 7.726307 3.409859 3.855266 2.146585 23 H 8.846956 9.236900 3.896005 3.390321 3.386594 24 H 3.055568 1.095163 6.627661 7.791262 6.651564 25 H 3.637361 1.088087 6.682934 7.763568 6.506288 26 C 1.530026 2.423762 6.963950 7.790259 7.461692 27 C 2.481035 1.525802 7.299396 8.206417 7.534053 28 H 6.727107 6.387793 6.255793 6.401194 5.943163 29 H 3.925340 2.478120 6.551845 7.365835 6.411334 30 H 3.869734 4.644788 2.570696 3.114875 2.983089 31 H 2.171743 3.399088 7.666116 8.358247 8.268167 32 H 2.153061 2.748856 7.302910 8.222009 7.793254 33 H 2.828706 2.170179 7.418673 8.200944 7.649926 34 H 1.092122 3.340386 5.471739 6.029688 6.175704 35 H 1.084559 3.446946 5.278936 6.034171 6.050513 36 H 5.919963 4.885319 7.235753 7.752223 6.924627 37 H 5.910601 6.278796 4.004810 3.948217 3.951027 38 H 3.439673 2.187725 8.314227 9.263176 8.496715 39 O 4.761748 5.361496 2.848681 4.087911 3.220474 40 H 5.685962 6.292664 3.055676 4.183091 3.374492 41 O 4.861805 6.571548 2.766437 3.120734 4.030025 42 H 4.518717 6.495369 3.629388 3.947647 4.886108 16 17 18 19 20 16 C 0.000000 17 C 2.401012 0.000000 18 C 1.388651 1.388697 0.000000 19 H 2.142824 3.856251 3.386028 0.000000 20 H 3.852740 2.138817 3.382070 4.279049 0.000000 21 H 1.083292 3.383391 2.145289 2.465813 4.936021 22 H 3.384412 1.083200 2.147005 4.939439 2.459640 23 H 2.148223 2.147553 1.083079 4.280661 4.276029 24 H 8.785554 7.787603 8.783542 8.068585 5.965754 25 H 8.547658 7.418984 8.391552 8.166610 5.874753 26 C 8.905383 8.617511 9.278171 7.730567 7.122080 27 C 9.175513 8.576275 9.341808 8.325449 7.091537 28 H 6.252124 5.781613 5.937127 6.943024 6.163881 29 H 7.961366 7.083673 7.829312 7.759545 6.048537 30 H 3.870374 3.765488 4.148460 3.494237 3.276360 31 H 9.471452 9.391000 9.942928 8.190539 8.020239 32 H 9.404644 9.029768 9.768215 8.157238 7.361606 33 H 9.072223 8.574801 9.241460 8.318437 7.312257 34 H 7.101000 7.225527 7.638138 5.872928 6.133350 35 H 7.286237 7.299196 7.844497 5.843236 5.870149 36 H 7.954148 7.147010 7.660823 8.244007 6.790806 37 H 3.850164 3.854926 3.798210 4.484455 4.482630 38 H 10.234665 9.542863 10.361011 9.389999 7.982479 39 O 5.229910 4.580853 5.433979 4.391748 2.821498 40 H 5.249566 4.628219 5.437751 4.493565 3.048025 41 O 4.493346 5.169021 5.359536 2.705722 4.355965 42 H 5.325504 6.056572 6.241536 3.401578 5.139998 21 22 23 24 25 21 H 0.000000 22 H 4.280433 0.000000 23 H 2.473826 2.475427 0.000000 24 H 9.708950 8.045002 9.702078 0.000000 25 H 9.449669 7.557285 9.193036 1.746963 0.000000 26 C 9.629852 9.147351 10.233974 2.703283 3.424741 27 C 9.956025 8.949270 10.223797 2.142966 2.221277 28 H 6.693809 5.888738 6.157737 7.358241 5.996720 29 H 8.736445 7.261372 8.516891 3.515248 1.996792 30 H 4.641860 4.482311 5.048461 5.269098 4.914663 31 H 10.111593 9.973205 10.884364 3.745474 4.314593 32 H 10.171692 9.543379 10.761305 2.573481 3.783433 33 H 9.788898 8.950015 10.062781 3.058018 2.546474 34 H 7.708005 7.908101 8.570704 3.962449 4.176070 35 H 7.981239 7.999122 8.870970 3.576274 4.467219 36 H 8.573896 7.192328 8.079677 5.899737 4.293386 37 H 4.327620 4.332455 4.241512 7.094049 6.215763 38 H 11.031314 9.860112 11.235380 2.463142 2.644359 39 O 6.175892 5.174281 6.480748 5.152233 5.874670 40 H 6.166176 5.202995 6.449444 6.034313 6.774726 41 O 5.086323 6.123110 6.408033 6.626340 7.277995 42 H 5.852187 7.004205 7.287444 6.520736 7.308655 26 27 28 29 30 26 C 0.000000 27 C 1.531123 0.000000 28 H 7.495882 6.837579 0.000000 29 H 4.005960 2.864346 4.259451 0.000000 30 H 5.235949 5.346185 4.271166 4.285223 0.000000 31 H 1.089921 2.188532 7.893447 4.596135 5.841782 32 H 1.092388 2.149521 8.413580 4.789160 5.878276 33 H 2.161624 1.094036 6.126851 2.346122 5.203320 34 H 2.194941 2.987841 6.184160 3.925685 3.562470 35 H 2.212342 3.408512 7.478984 4.927499 4.106754 36 H 6.211051 5.175256 2.477675 2.425756 4.924797 37 H 7.092856 6.886091 2.484550 4.930111 2.444173 38 H 2.181971 1.090503 7.671107 3.530298 6.413302 39 O 5.939333 6.418977 7.939824 6.592901 3.981003 40 H 6.862198 7.367821 8.619821 7.503411 4.690776 41 O 6.286374 7.165605 8.158563 7.481002 3.928923 42 H 5.872609 6.915542 8.556305 7.565059 4.342402 31 32 33 34 35 31 H 0.000000 32 H 1.758669 0.000000 33 H 2.460455 3.047753 0.000000 34 H 2.418123 3.046077 2.935264 0.000000 35 H 2.740694 2.402590 3.880582 1.748963 0.000000 36 H 6.613606 7.104737 4.402124 5.580574 6.884153 37 H 7.563427 7.903371 6.420010 5.364934 6.350733 38 H 2.615005 2.436022 1.761140 3.992721 4.260207 39 O 6.811322 5.853708 6.949723 5.272055 4.258434 40 H 7.718861 6.727972 7.909544 6.174238 5.117905 41 O 6.819363 6.397397 7.482777 4.931993 4.133795 42 H 6.308731 5.933388 7.267078 4.601031 3.664147 36 37 38 39 40 36 H 0.000000 37 H 4.282607 0.000000 38 H 5.786433 7.900611 0.000000 39 O 8.090441 6.153647 7.243405 0.000000 40 H 8.914644 6.720810 8.173287 0.960083 0.000000 41 O 8.725967 5.987013 8.120276 2.692471 2.868334 42 H 8.955420 6.491809 7.833535 3.189499 3.463466 41 42 41 O 0.000000 42 H 0.959457 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3732769 0.2007794 0.1468846 Leave Link 202 at Thu Mar 1 20:03:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2016.6608790265 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030808318 Hartrees. Nuclear repulsion after empirical dispersion term = 2016.6577981947 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3536 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 393.302 Ang**2 GePol: Cavity volume = 496.596 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152390013 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2016.6425591934 Hartrees. Leave Link 301 at Thu Mar 1 20:03:28 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44244 LenP2D= 95482. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:03:31 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:03:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45870163279 Leave Link 401 at Thu Mar 1 20:03:40 2018, MaxMem= 3087007744 cpu: 100.4 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37509888. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3463. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2185 81. Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 2697. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-14 for 1199 1151. E= -1478.99415161518 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99415161518 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 2.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.47D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1478.99418362999 Delta-E= -0.000032014810 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99418362999 IErMin= 2 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 2.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.101D+01 Coeff: -0.149D-01 0.101D+01 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.88D-04 DE=-3.20D-05 OVMax= 6.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.07D+00 E= -1478.99418467813 Delta-E= -0.000001048132 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99418467813 IErMin= 3 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.540D+00 0.512D+00 Coeff: -0.511D-01 0.540D+00 0.512D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.11D-04 DE=-1.05D-06 OVMax= 2.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.13D+00 9.49D-01 E= -1478.99418576603 Delta-E= -0.000001087903 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99418576603 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.245D-01 0.177D+00 0.810D+00 Coeff: -0.120D-01 0.245D-01 0.177D+00 0.810D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=6.62D-05 DE=-1.09D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.13D+00 1.07D+00 9.63D-01 E= -1478.99418583990 Delta-E= -0.000000073868 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99418583990 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-09 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.452D-01 0.136D-01 0.309D+00 0.722D+00 Coeff: 0.117D-03-0.452D-01 0.136D-01 0.309D+00 0.722D+00 Gap= 0.287 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=2.08D-05 DE=-7.39D-08 OVMax= 3.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.05D+00 9.15D-01 E= -1478.99418584867 Delta-E= -0.000000008775 Rises=F Damp=F DIIS: error= 8.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99418584867 IErMin= 6 ErrMin= 8.28D-07 ErrMax= 8.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.223D-01-0.144D-01 0.459D-01 0.305D+00 0.684D+00 Coeff: 0.133D-02-0.223D-01-0.144D-01 0.459D-01 0.305D+00 0.684D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=6.35D-06 DE=-8.77D-09 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 9.90D-01 CP: 9.11D-01 E= -1478.99418584990 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99418584990 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-03-0.256D-02-0.732D-02-0.215D-01 0.306D-01 0.273D+00 Coeff-Com: 0.728D+00 Coeff: 0.462D-03-0.256D-02-0.732D-02-0.215D-01 0.306D-01 0.273D+00 Coeff: 0.728D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=1.94D-06 DE=-1.23D-09 OVMax= 4.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 1.01D+00 CP: 1.02D+00 9.39D-01 E= -1478.99418585010 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99418585010 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-04 0.158D-02-0.140D-02-0.151D-01-0.220D-01 0.392D-01 Coeff-Com: 0.315D+00 0.683D+00 Coeff: 0.528D-04 0.158D-02-0.140D-02-0.151D-01-0.220D-01 0.392D-01 Coeff: 0.315D+00 0.683D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=5.97D-07 DE=-2.00D-10 OVMax= 1.67D-06 Error on total polarization charges = 0.00908 SCF Done: E(RM062X) = -1478.99418585 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0037 KE= 1.473588527974D+03 PE=-7.513054755899D+03 EE= 2.543829482882D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 20:19:21 2018, MaxMem= 3087007744 cpu: 11230.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:19:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46145681D+02 Leave Link 801 at Thu Mar 1 20:19:23 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:19:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:19:23 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:19:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:19:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44244 LenP2D= 95482. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Thu Mar 1 20:19:46 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:19:46 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:24:21 2018, MaxMem= 3087007744 cpu: 3290.6 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.14809953D+00-6.34454585D-01 9.93451557D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007649337 0.001083411 -0.001568476 2 6 -0.001347181 0.000010799 -0.000316558 3 6 -0.000959154 0.000093757 -0.000948621 4 6 -0.000736014 -0.000198013 0.000681845 5 6 -0.000010495 0.000026465 -0.000951591 6 6 0.000102643 -0.000219269 0.000670517 7 6 0.000518974 -0.000111128 -0.000087158 8 8 0.003519527 0.001213003 0.001144551 9 14 0.004032589 0.000011868 0.001132339 10 1 0.000036164 0.000152209 -0.000014504 11 6 -0.001076622 0.000244166 -0.001047955 12 6 -0.002152910 0.000250984 0.000069622 13 6 0.000992908 -0.000258404 0.000103570 14 6 0.000691050 -0.000229641 -0.000279905 15 6 0.000615817 -0.000101299 0.000118455 16 6 0.000115621 -0.000056762 -0.000527534 17 6 0.000024705 0.000039168 -0.000137873 18 6 -0.000197621 0.000044356 -0.000450263 19 1 0.000082140 -0.000028886 -0.000025468 20 1 0.000070696 -0.000011703 0.000034954 21 1 -0.000005020 -0.000003106 -0.000064962 22 1 -0.000018449 0.000009787 -0.000007325 23 1 -0.000050770 0.000010739 -0.000052300 24 1 -0.000168949 -0.000040587 -0.000034198 25 1 -0.000216923 0.000096542 -0.000027483 26 6 -0.000494818 -0.000119690 0.000511245 27 6 -0.001348032 0.000444215 0.001148353 28 1 0.000104554 -0.000011695 -0.000009209 29 1 -0.000107361 0.000019730 -0.000122769 30 1 -0.000104553 -0.000022670 0.000144929 31 1 -0.000029474 -0.000013719 0.000105367 32 1 0.000043586 -0.000057531 0.000026722 33 1 -0.000161245 0.000061795 0.000118166 34 1 -0.000176188 0.000022291 -0.000117752 35 1 -0.000006283 0.000000639 -0.000185604 36 1 0.000029686 0.000008517 -0.000136475 37 1 0.000036527 -0.000028619 0.000103536 38 1 -0.000081619 0.000031318 0.000153471 39 8 0.002009079 -0.000539711 0.000110982 40 1 0.000132539 -0.000023060 0.000012020 41 8 0.003701932 -0.001827603 0.000797163 42 1 0.000238282 0.000027336 -0.000073821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649337 RMS 0.001044169 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:24:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 300 Point Number: 92 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.703265 -0.284875 -1.145990 2 6 1.712220 -0.438304 0.677424 3 6 2.922477 -0.527484 1.376072 4 6 0.525666 -0.478932 1.407457 5 6 2.935834 -0.632840 2.759962 6 6 0.543169 -0.569187 2.790903 7 6 1.746065 -0.642500 3.473754 8 8 -0.403069 -0.446800 -1.229569 9 14 -1.765431 0.372182 -1.370055 10 1 1.292900 0.948340 -1.636869 11 6 1.633736 -1.869073 -2.071554 12 6 3.520723 -0.074668 -1.552963 13 6 -2.488753 0.941855 0.270179 14 6 -3.458333 0.210192 0.962615 15 6 -1.984408 2.091190 0.887138 16 6 -3.892577 0.598851 2.225058 17 6 -2.411839 2.487306 2.147537 18 6 -3.364846 1.735892 2.822543 19 1 -3.879489 -0.677262 0.503704 20 1 -1.235397 2.684548 0.372258 21 1 -4.643598 0.015190 2.743544 22 1 -2.000498 3.379224 2.604269 23 1 -3.698739 2.038917 3.807302 24 1 3.521770 0.497204 -2.486956 25 1 4.088296 0.513192 -0.834481 26 6 3.001897 -2.147256 -2.697438 27 6 4.071017 -1.469307 -1.836214 28 1 1.759550 -0.711923 4.554089 29 1 3.870338 -0.521545 0.859329 30 1 -0.414114 -0.445144 0.887091 31 1 3.172894 -3.219165 -2.795925 32 1 3.032290 -1.718180 -3.701570 33 1 4.206281 -2.029534 -0.906288 34 1 1.358586 -2.610036 -1.317898 35 1 0.815246 -1.821776 -2.781558 36 1 3.883525 -0.701643 3.278354 37 1 -0.397075 -0.580091 3.327476 38 1 5.035719 -1.440464 -2.343870 39 8 -1.475819 1.731554 -2.272521 40 1 -2.247110 2.267162 -2.472507 41 8 -3.020258 -0.462966 -2.052999 42 1 -2.785024 -1.147831 -2.682429 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.25072 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. Point Number 93 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:24:21 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.697804 -0.284108 -1.147102 2 6 0 1.709737 -0.438287 0.676844 3 6 0 2.920711 -0.527309 1.374327 4 6 0 0.524312 -0.479304 1.408717 5 6 0 2.935815 -0.632790 2.758212 6 6 0 0.543360 -0.569596 2.792140 7 6 0 1.747021 -0.642705 3.473595 8 8 0 -0.398211 -0.445125 -1.227989 9 14 0 -1.762245 0.372197 -1.369161 10 1 0 1.293622 0.951774 -1.637226 11 6 0 1.631751 -1.868626 -2.073475 12 6 0 3.516744 -0.074200 -1.552842 13 6 0 -2.486918 0.941382 0.270368 14 6 0 -3.457052 0.209767 0.962095 15 6 0 -1.983268 2.091004 0.887357 16 6 0 -3.892361 0.598744 2.224081 17 6 0 -2.411792 2.487379 2.147283 18 6 0 -3.365211 1.735972 2.821708 19 1 0 -3.877676 -0.677903 0.503135 20 1 0 -1.233833 2.684296 0.373022 21 1 0 -4.643709 0.015116 2.742113 22 1 0 -2.000903 3.379443 2.604112 23 1 0 -3.699863 2.039155 3.806157 24 1 0 3.518043 0.496326 -2.487725 25 1 0 4.083548 0.515337 -0.835072 26 6 0 3.000978 -2.147475 -2.696493 27 6 0 4.068527 -1.468481 -1.834108 28 1 0 1.761848 -0.712180 4.553909 29 1 0 3.868001 -0.521107 0.856624 30 1 0 -0.416429 -0.445649 0.890258 31 1 0 3.172245 -3.219479 -2.793612 32 1 0 3.033227 -1.719436 -3.701012 33 1 0 4.202742 -2.028163 -0.903697 34 1 0 1.354710 -2.609557 -1.320453 35 1 0 0.815059 -1.821768 -2.785651 36 1 0 3.884197 -0.701452 3.275369 37 1 0 -0.396288 -0.580726 3.329760 38 1 0 5.033917 -1.439766 -2.340514 39 8 0 -1.473034 1.730811 -2.272371 40 1 0 -2.244183 2.266672 -2.472245 41 8 0 -3.015138 -0.465480 -2.051884 42 1 0 -2.779678 -1.147546 -2.684265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830490 0.000000 3 C 2.812873 1.400310 0.000000 4 C 2.819113 1.393755 2.397126 0.000000 5 C 4.111658 2.423468 1.387981 2.767678 0.000000 6 C 4.114836 2.419123 2.768353 1.386497 2.393531 7 C 4.634853 2.804460 2.407860 2.405294 1.387480 8 O 2.103745 2.841104 4.218299 2.793642 5.200071 9 Si 3.528736 4.110678 5.501447 3.697297 6.333796 10 H 1.389600 2.731362 3.728882 3.452186 4.952526 11 C 1.836635 3.101000 3.917638 3.909258 5.154908 12 C 1.875428 2.892981 3.021405 4.229609 4.385737 13 C 4.585078 4.436284 5.711237 3.518763 6.170366 14 C 5.591526 5.215079 6.433435 4.065163 6.693631 15 C 4.830162 4.481061 5.580476 3.628534 5.925920 16 C 6.587430 5.903632 6.957587 4.618875 6.958876 17 C 5.951713 5.263906 6.174253 4.238796 6.221382 18 C 6.742870 5.923085 6.835947 4.693866 6.731864 19 H 5.827892 5.595245 6.855634 4.498557 7.177121 20 H 4.440349 4.302027 5.345770 3.764586 5.837650 21 H 7.445154 6.696057 7.706200 5.360116 7.607183 22 H 6.416669 5.662002 6.402919 4.763991 6.363407 23 H 7.685514 6.722655 7.505500 5.471198 7.229779 24 H 2.391572 3.762708 4.039812 5.009645 5.397569 25 H 2.535400 2.971577 2.705687 4.323432 3.942990 26 C 2.751547 3.996002 4.382118 5.076359 5.661478 27 C 2.737708 3.595841 3.535158 4.904676 4.803209 28 H 5.717419 3.887077 3.389230 3.387914 2.146865 29 H 2.963249 2.167322 1.079543 3.389219 2.120726 30 H 2.940563 2.136862 3.373055 1.074675 3.842111 31 H 3.674422 4.681669 4.968175 5.672713 6.129405 32 H 3.219624 4.749588 5.214681 5.825969 6.550715 33 H 3.061975 3.352744 3.014226 4.612707 4.118465 34 H 2.357006 2.971473 3.748327 3.560324 4.800314 35 H 2.414224 3.834493 4.838886 4.413555 6.053569 36 H 4.951035 3.398510 2.138362 3.850009 1.082402 37 H 4.951313 3.390221 3.850851 2.132651 3.381167 38 H 3.726852 4.599737 4.370156 5.942706 5.572275 39 O 3.921778 4.851070 6.140237 4.735442 7.094458 40 H 4.878702 5.732978 7.019870 5.501528 7.911822 41 O 4.802432 5.456294 6.853981 4.950118 7.653683 42 H 4.812093 5.652870 7.025048 5.302396 7.909007 6 7 8 9 10 6 C 0.000000 7 C 1.385109 0.000000 8 O 4.130797 5.171648 0.000000 9 Si 4.849661 6.066075 1.596413 0.000000 10 H 4.743073 5.372934 2.231837 3.121873 0.000000 11 C 5.152308 5.682091 2.619532 4.127537 2.873900 12 C 5.288223 5.359122 3.945882 5.301013 2.449901 13 C 4.221962 5.540418 2.920646 1.880739 4.234561 14 C 4.467635 5.840952 3.818621 2.886782 5.465890 15 C 4.134106 5.298759 3.663201 2.845175 4.290614 16 C 4.622047 5.908055 5.021507 4.183313 6.475240 17 C 4.300448 5.371430 4.903728 4.154670 5.514588 18 C 4.538000 5.676088 5.473602 4.689645 6.496290 19 H 4.979641 6.360982 3.893283 3.013843 5.829178 20 H 4.427003 5.437645 3.613139 2.942826 3.664800 21 H 5.220160 6.466006 5.830762 5.033182 7.436924 22 H 4.701439 5.566023 5.646321 4.988726 5.893761 23 H 5.083183 6.080421 6.512694 5.772091 7.466439 24 H 6.153203 6.322282 4.220226 5.398892 2.424630 25 H 5.183307 5.036370 4.600330 5.871885 2.935578 26 C 6.217289 6.473541 4.075412 5.549671 3.693569 27 C 5.885318 5.851752 4.622379 6.132061 3.687343 28 H 2.146829 1.082648 6.177986 6.976953 6.427918 29 H 3.847312 3.370738 4.748889 6.119786 3.875061 30 H 2.133943 3.375349 2.118325 2.754100 3.356373 31 H 6.718150 6.924515 4.785015 6.267247 4.718665 32 H 7.048588 7.368084 4.417520 5.727915 3.797473 33 H 5.401639 5.206798 4.876468 6.446662 4.228601 34 H 4.661883 5.196664 2.786763 4.313773 3.575913 35 H 5.723068 6.437151 2.406965 3.669117 3.039809 36 H 3.378179 2.147153 6.219723 7.389634 5.794638 37 H 1.082635 2.149024 4.559766 4.985355 5.465831 38 H 6.875059 6.726281 5.633385 7.100320 4.494873 39 O 5.916670 7.001319 2.642097 1.656883 2.943585 40 H 6.597617 7.729631 3.508508 2.244569 3.865524 41 O 6.011515 7.296609 2.743634 1.654556 4.554774 42 H 6.431766 7.659315 2.878459 2.252618 4.700554 11 12 13 14 15 11 C 0.000000 12 C 2.654095 0.000000 13 C 5.509372 6.356057 0.000000 14 C 6.279357 7.418853 1.398180 0.000000 15 C 6.124832 6.394749 1.398560 2.390958 0.000000 16 C 7.421099 8.343431 2.430980 1.390469 2.767365 17 C 7.289706 7.443128 2.432809 2.772138 1.388582 18 C 7.869281 8.353126 2.812847 2.407467 2.403649 19 H 6.197623 7.698633 2.147200 1.084217 3.376871 20 H 5.909825 5.821189 2.149072 3.378313 1.085444 21 H 8.131407 9.222127 3.408701 2.148141 3.850634 22 H 7.913168 7.723493 3.409797 3.855312 2.146540 23 H 8.846860 9.233881 3.895914 3.390325 3.386559 24 H 3.053310 1.095220 6.623044 7.786869 6.648203 25 H 3.637064 1.088125 6.676417 7.757824 6.500442 26 C 1.529931 2.423308 6.961344 7.787683 7.459986 27 C 2.480986 1.525645 7.294527 8.201806 7.529975 28 H 6.728782 6.385851 6.255798 6.402190 5.943681 29 H 3.924551 2.475608 6.547333 7.362180 6.407918 30 H 3.873450 4.645058 2.568081 3.111289 2.981544 31 H 2.171755 3.398672 7.663345 8.355396 8.266201 32 H 2.152968 2.748677 7.302316 8.221321 7.793447 33 H 2.829103 2.170242 7.412704 8.195240 7.644745 34 H 1.092141 3.340125 5.467905 6.025917 6.173475 35 H 1.084610 3.445710 5.279896 6.035203 6.052389 36 H 5.919961 4.882632 7.233260 7.750839 6.922973 37 H 5.913255 6.277595 4.005924 3.949556 3.952465 38 H 3.439471 2.187924 8.309605 9.258766 8.492725 39 O 4.757647 5.354781 2.848979 4.087991 3.220863 40 H 5.681776 6.285957 3.055690 4.182894 3.374294 41 O 4.854160 6.562594 2.766068 3.120147 4.029827 42 H 4.511511 6.486688 3.630315 3.949314 4.886611 16 17 18 19 20 16 C 0.000000 17 C 2.401025 0.000000 18 C 1.388645 1.388693 0.000000 19 H 2.142825 3.856299 3.386029 0.000000 20 H 3.852754 2.138777 3.382034 4.279160 0.000000 21 H 1.083284 3.383395 2.145284 2.465787 4.936028 22 H 3.384424 1.083191 2.147017 4.939477 2.459550 23 H 2.148210 2.147532 1.083075 4.280651 4.275971 24 H 8.782123 7.785277 8.781002 8.063542 5.962501 25 H 8.542862 7.414367 8.387252 8.160619 5.868426 26 C 8.903476 8.616386 9.276856 7.727428 7.120503 27 C 9.171589 8.572913 9.338394 8.320449 7.087454 28 H 6.254334 5.783450 5.939756 6.943643 6.163601 29 H 7.959096 7.081849 7.827855 7.755324 6.044600 30 H 3.866774 3.763541 4.145514 3.490564 3.276010 31 H 9.469145 9.389469 9.941159 8.187156 8.018457 32 H 9.404491 9.030398 9.768610 8.155993 7.361958 33 H 9.067211 8.570336 9.236951 8.312372 7.307095 34 H 7.098497 7.224298 7.636673 5.868102 6.131337 35 H 7.288079 7.301722 7.846952 5.843484 5.871950 36 H 7.954280 7.147077 7.661642 8.242118 6.788310 37 H 3.851779 3.856654 3.799962 4.485456 4.483766 38 H 10.230810 9.539464 10.357567 9.385268 7.978462 39 O 5.229990 4.581158 5.434152 4.391769 2.822137 40 H 5.249186 4.627833 5.437305 4.493518 3.048075 41 O 4.492880 5.168791 5.359183 2.705036 4.355951 42 H 5.327237 6.057382 6.242857 3.403775 5.140006 21 22 23 24 25 21 H 0.000000 22 H 4.280441 0.000000 23 H 2.473817 2.475429 0.000000 24 H 9.705513 8.043503 9.700074 0.000000 25 H 9.445184 7.553253 9.189369 1.746832 0.000000 26 C 9.627901 9.146696 10.232966 2.701966 3.424532 27 C 9.952182 8.946404 10.220762 2.142595 2.221223 28 H 6.696471 5.890788 6.161109 7.357263 5.994848 29 H 8.734518 7.260305 8.516293 3.513163 1.995623 30 H 4.638057 4.480980 5.045558 5.270499 4.914270 31 H 10.109203 9.972094 10.882833 3.744375 4.314534 32 H 10.171425 9.544403 10.761928 2.572297 3.782988 33 H 9.783998 8.946068 10.058676 3.057940 2.547216 34 H 7.705477 7.907621 8.569794 3.960940 4.176975 35 H 7.983011 8.001986 8.873736 3.573296 4.466525 36 H 8.574557 7.192961 8.081499 5.897626 4.291391 37 H 4.329081 4.334085 4.243152 7.094023 6.214186 38 H 11.027521 9.857119 11.232247 2.463330 2.644237 39 O 6.175908 5.174623 6.480922 5.145987 5.866755 40 H 6.165774 5.202580 6.448961 6.028069 6.766660 41 O 5.085826 6.122941 6.407706 6.617967 7.268699 42 H 5.854227 7.004788 7.288853 6.511700 7.299902 26 27 28 29 30 26 C 0.000000 27 C 1.531145 0.000000 28 H 7.494255 6.833705 0.000000 29 H 4.002680 2.859680 4.259379 0.000000 30 H 5.238288 5.346325 4.270629 4.285226 0.000000 31 H 1.089935 2.188599 7.890617 4.592332 5.843253 32 H 1.092389 2.149455 8.412770 4.785905 5.882382 33 H 2.161617 1.094039 6.121703 2.341367 5.201862 34 H 2.194813 2.988428 6.186593 3.926566 3.564642 35 H 2.211849 3.408123 7.483097 4.927306 4.113705 36 H 6.207592 5.170016 2.477730 2.425513 4.924386 37 H 7.093085 6.883910 2.484627 4.929921 2.443323 38 H 2.181837 1.090527 7.666087 3.524910 6.413457 39 O 5.936140 6.413770 7.939192 6.586988 3.981911 40 H 6.859058 7.362669 8.619088 7.497457 4.690820 41 O 6.279990 7.157636 8.155794 7.472625 3.925542 42 H 5.866514 6.908233 8.556060 7.557907 4.342213 31 32 33 34 35 31 H 0.000000 32 H 1.758644 0.000000 33 H 2.460271 3.047629 0.000000 34 H 2.417775 3.045784 2.936493 0.000000 35 H 2.740435 2.401797 3.880818 1.748897 0.000000 36 H 6.609074 7.101432 4.396160 5.582181 6.885542 37 H 7.562614 7.905061 6.416254 5.367181 6.356556 38 H 2.615052 2.435555 1.761109 3.993181 4.259440 39 O 6.808500 5.852488 6.943888 5.266980 4.256717 40 H 7.716140 6.726811 7.903719 6.168976 5.115909 41 O 6.813104 6.393337 7.473828 4.922158 4.128964 42 H 6.303194 5.928803 7.259483 4.592453 3.658823 36 37 38 39 40 36 H 0.000000 37 H 4.282533 0.000000 38 H 5.779715 7.897917 0.000000 39 O 8.086610 6.155198 7.238620 0.000000 40 H 8.910772 6.722027 8.168584 0.960086 0.000000 41 O 8.719871 5.986130 8.112942 2.692655 2.869796 42 H 8.951172 6.493869 7.826610 3.187776 3.462455 41 42 41 O 0.000000 42 H 0.959459 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3734847 0.2009941 0.1470312 Leave Link 202 at Thu Mar 1 20:24:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2017.3353664574 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030815905 Hartrees. Nuclear repulsion after empirical dispersion term = 2017.3322848669 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3530 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 393.200 Ang**2 GePol: Cavity volume = 496.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152361040 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2017.3170487630 Hartrees. Leave Link 301 at Thu Mar 1 20:24:24 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44256 LenP2D= 95516. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:24:27 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:24:28 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45861092517 Leave Link 401 at Thu Mar 1 20:24:36 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1958 1711. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 5.91D-14 for 1215 1150. E= -1478.99444972229 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99444972229 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.52D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1478.99448196895 Delta-E= -0.000032246666 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99448196895 IErMin= 2 ErrMin= 4.86D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.101D+01 Coeff: -0.138D-01 0.101D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.86D-04 DE=-3.22D-05 OVMax= 6.09D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.07D+00 E= -1478.99448301549 Delta-E= -0.000001046535 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99448301549 IErMin= 3 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.539D+00 0.511D+00 Coeff: -0.510D-01 0.539D+00 0.511D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.09D-04 DE=-1.05D-06 OVMax= 2.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.13D+00 9.48D-01 E= -1478.99448411925 Delta-E= -0.000001103761 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99448411925 IErMin= 4 ErrMin= 9.80D-06 ErrMax= 9.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.252D-01 0.177D+00 0.809D+00 Coeff: -0.121D-01 0.252D-01 0.177D+00 0.809D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=6.56D-05 DE=-1.10D-06 OVMax= 1.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.63D-01 E= -1478.99448419355 Delta-E= -0.000000074298 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99448419355 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-04-0.448D-01 0.134D-01 0.307D+00 0.724D+00 Coeff: 0.890D-04-0.448D-01 0.134D-01 0.307D+00 0.724D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.05D-05 DE=-7.43D-08 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.11D+00 1.05D+00 9.17D-01 E= -1478.99448420250 Delta-E= -0.000000008956 Rises=F Damp=F DIIS: error= 7.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99448420250 IErMin= 6 ErrMin= 7.87D-07 ErrMax= 7.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.222D-01-0.144D-01 0.454D-01 0.307D+00 0.683D+00 Coeff: 0.132D-02-0.222D-01-0.144D-01 0.454D-01 0.307D+00 0.683D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.86D-08 MaxDP=6.46D-06 DE=-8.96D-09 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 9.91D-01 CP: 9.09D-01 E= -1478.99448420365 Delta-E= -0.000000001147 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99448420365 IErMin= 7 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.254D-02-0.728D-02-0.214D-01 0.305D-01 0.272D+00 Coeff-Com: 0.729D+00 Coeff: 0.458D-03-0.254D-02-0.728D-02-0.214D-01 0.305D-01 0.272D+00 Coeff: 0.729D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=1.91D-06 DE=-1.15D-09 OVMax= 4.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 1.02D+00 CP: 1.02D+00 9.36D-01 E= -1478.99448420394 Delta-E= -0.000000000287 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99448420394 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04 0.155D-02-0.139D-02-0.150D-01-0.219D-01 0.391D-01 Coeff-Com: 0.314D+00 0.683D+00 Coeff: 0.532D-04 0.155D-02-0.139D-02-0.150D-01-0.219D-01 0.391D-01 Coeff: 0.314D+00 0.683D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=5.87D-07 DE=-2.87D-10 OVMax= 1.71D-06 Error on total polarization charges = 0.00909 SCF Done: E(RM062X) = -1478.99448420 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0037 KE= 1.473587585321D+03 PE=-7.514388744527D+03 EE= 2.544489626239D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 20:40:23 2018, MaxMem= 3087007744 cpu: 11292.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 20:40:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44655208D+02 Leave Link 801 at Thu Mar 1 20:40:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 20:40:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 20:40:24 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 20:40:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 20:40:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44256 LenP2D= 95516. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Thu Mar 1 20:40:46 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 20:40:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 20:45:23 2018, MaxMem= 3087007744 cpu: 3307.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.10177309D+00-6.25247567D-01 9.77017733D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007696705 0.001085448 -0.001558060 2 6 -0.001351871 0.000007393 -0.000313342 3 6 -0.000964175 0.000095904 -0.000948924 4 6 -0.000738425 -0.000206809 0.000687982 5 6 -0.000010119 0.000028763 -0.000953515 6 6 0.000104766 -0.000225328 0.000676275 7 6 0.000523091 -0.000112069 -0.000085834 8 8 0.003519965 0.001217317 0.001145601 9 14 0.004045260 0.000029682 0.001134405 10 1 0.000034032 0.000150315 -0.000012238 11 6 -0.001086045 0.000240074 -0.001042969 12 6 -0.002172138 0.000259678 0.000060445 13 6 0.001005389 -0.000257268 0.000103357 14 6 0.000703419 -0.000232688 -0.000285658 15 6 0.000625522 -0.000100426 0.000119892 16 6 0.000120396 -0.000060015 -0.000536889 17 6 0.000026360 0.000039262 -0.000139793 18 6 -0.000199427 0.000043472 -0.000458608 19 1 0.000083632 -0.000029240 -0.000026113 20 1 0.000071686 -0.000011553 0.000035463 21 1 -0.000004726 -0.000003489 -0.000066082 22 1 -0.000018666 0.000009844 -0.000007296 23 1 -0.000051522 0.000010712 -0.000053270 24 1 -0.000171467 -0.000040202 -0.000035082 25 1 -0.000218747 0.000097823 -0.000028666 26 6 -0.000507964 -0.000119199 0.000515742 27 6 -0.001363062 0.000456694 0.001144134 28 1 0.000105238 -0.000011689 -0.000009163 29 1 -0.000107995 0.000020467 -0.000122997 30 1 -0.000105024 -0.000024175 0.000145839 31 1 -0.000030025 -0.000013534 0.000106278 32 1 0.000042321 -0.000058018 0.000027119 33 1 -0.000161928 0.000063153 0.000117901 34 1 -0.000176832 0.000021392 -0.000117956 35 1 -0.000007107 0.000000454 -0.000185096 36 1 0.000029830 0.000009048 -0.000136923 37 1 0.000036962 -0.000029448 0.000104354 38 1 -0.000083125 0.000032560 0.000152768 39 8 0.002032397 -0.000541564 0.000107121 40 1 0.000134877 -0.000021950 0.000012007 41 8 0.003740932 -0.001848492 0.000801664 42 1 0.000241019 0.000027702 -0.000073872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007696705 RMS 0.001050182 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 20:45:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 300 Point Number: 93 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.697804 -0.284108 -1.147102 2 6 1.709737 -0.438287 0.676844 3 6 2.920711 -0.527309 1.374327 4 6 0.524312 -0.479304 1.408717 5 6 2.935815 -0.632790 2.758212 6 6 0.543360 -0.569596 2.792140 7 6 1.747021 -0.642705 3.473595 8 8 -0.398211 -0.445125 -1.227989 9 14 -1.762245 0.372197 -1.369161 10 1 1.293622 0.951774 -1.637226 11 6 1.631751 -1.868626 -2.073475 12 6 3.516744 -0.074200 -1.552842 13 6 -2.486918 0.941382 0.270368 14 6 -3.457052 0.209767 0.962095 15 6 -1.983268 2.091004 0.887357 16 6 -3.892361 0.598744 2.224081 17 6 -2.411792 2.487379 2.147283 18 6 -3.365211 1.735972 2.821708 19 1 -3.877676 -0.677903 0.503135 20 1 -1.233833 2.684296 0.373022 21 1 -4.643709 0.015116 2.742113 22 1 -2.000903 3.379443 2.604112 23 1 -3.699863 2.039155 3.806157 24 1 3.518043 0.496326 -2.487725 25 1 4.083548 0.515337 -0.835072 26 6 3.000978 -2.147475 -2.696493 27 6 4.068527 -1.468481 -1.834108 28 1 1.761848 -0.712180 4.553909 29 1 3.868001 -0.521107 0.856624 30 1 -0.416429 -0.445649 0.890258 31 1 3.172245 -3.219479 -2.793612 32 1 3.033227 -1.719436 -3.701012 33 1 4.202742 -2.028163 -0.903697 34 1 1.354710 -2.609557 -1.320453 35 1 0.815059 -1.821768 -2.785651 36 1 3.884197 -0.701452 3.275369 37 1 -0.396288 -0.580726 3.329760 38 1 5.033917 -1.439766 -2.340514 39 8 -1.473034 1.730811 -2.272371 40 1 -2.244183 2.266672 -2.472245 41 8 -3.015138 -0.465480 -2.051884 42 1 -2.779678 -1.147546 -2.684265 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.36224 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. Point Number 94 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 20:45:24 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.692342 -0.283344 -1.148200 2 6 0 1.707260 -0.438276 0.676273 3 6 0 2.918947 -0.527132 1.372592 4 6 0 0.522962 -0.479690 1.409981 5 6 0 2.935797 -0.632735 2.756469 6 6 0 0.543553 -0.570013 2.793380 7 6 0 1.747980 -0.642910 3.473440 8 8 0 -0.393382 -0.443455 -1.226417 9 14 0 -1.759068 0.372227 -1.368271 10 1 0 1.294284 0.955160 -1.637538 11 6 0 1.629760 -1.868190 -2.075374 12 6 0 3.512754 -0.073718 -1.552740 13 6 0 -2.485071 0.940914 0.270556 14 6 0 -3.455756 0.209340 0.961568 15 6 0 -1.982116 2.090821 0.887577 16 6 0 -3.892136 0.598631 2.223093 17 6 0 -2.411743 2.487451 2.147027 18 6 0 -3.365577 1.736051 2.820863 19 1 0 -3.875841 -0.678547 0.502555 20 1 0 -1.232257 2.684050 0.373793 21 1 0 -4.643813 0.015033 2.740667 22 1 0 -2.001310 3.379662 2.603956 23 1 0 -3.700996 2.039392 3.804998 24 1 0 3.514284 0.495462 -2.488510 25 1 0 4.078789 0.517498 -0.835686 26 6 0 3.000039 -2.147691 -2.695546 27 6 0 4.066025 -1.467637 -1.832021 28 1 0 1.764147 -0.712436 4.553732 29 1 0 3.865664 -0.520654 0.853931 30 1 0 -0.418740 -0.446185 0.893426 31 1 0 3.171587 -3.219788 -2.791292 32 1 0 3.034130 -1.720695 -3.700449 33 1 0 4.199208 -2.026769 -0.901128 34 1 0 1.350842 -2.609101 -1.322999 35 1 0 0.814858 -1.821762 -2.789708 36 1 0 3.884869 -0.701251 3.272392 37 1 0 -0.395497 -0.581376 3.332049 38 1 0 5.032092 -1.439047 -2.337193 39 8 0 -1.470234 1.730069 -2.272228 40 1 0 -2.241222 2.266210 -2.471985 41 8 0 -3.009996 -0.468008 -2.050770 42 1 0 -2.774303 -1.147258 -2.686092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831100 0.000000 3 C 2.813962 1.400336 0.000000 4 C 2.819626 1.393773 2.396746 0.000000 5 C 4.112748 2.423703 1.388003 2.767351 0.000000 6 C 4.115574 2.419444 2.768207 1.386497 2.393351 7 C 4.635940 2.804937 2.407930 2.405239 1.387465 8 O 2.093322 2.834246 4.211101 2.791342 5.194482 9 Si 3.520005 4.105180 5.495908 3.694876 6.329707 10 H 1.389890 2.732387 3.727949 3.455591 4.952099 11 C 1.837201 3.101971 3.917769 3.911603 5.155463 12 C 1.876565 2.891576 3.019232 4.228639 4.383454 13 C 4.578478 4.431976 5.707281 3.516343 6.167816 14 C 5.585407 5.211289 6.430254 4.062761 6.691989 15 C 4.825214 4.478000 5.577575 3.627100 5.924221 16 C 6.582545 5.900938 6.955685 4.617036 6.958551 17 C 5.948053 5.262050 6.172820 4.237883 6.221187 18 C 6.738988 5.921202 6.834816 4.692635 6.732207 19 H 5.821155 5.590968 6.851936 4.495824 7.175001 20 H 4.435670 4.298973 5.342450 3.763473 5.835313 21 H 7.440375 6.693530 7.704603 5.358268 7.607256 22 H 6.413997 5.660928 6.402205 4.763626 6.363774 23 H 7.682276 6.721383 7.505151 5.470256 7.230954 24 H 2.392162 3.762054 4.038345 5.009706 5.396043 25 H 2.536561 2.970467 2.704252 4.322188 3.941198 26 C 2.753206 3.995315 4.379788 5.076760 5.658948 27 C 2.739440 3.593730 3.531273 4.903051 4.798825 28 H 5.718505 3.887555 3.389329 3.387902 2.146921 29 H 2.964485 2.167270 1.079503 3.388883 2.120582 30 H 2.941330 2.137076 3.372878 1.074595 3.841699 31 H 3.675680 4.680285 4.965094 5.672217 6.125855 32 H 3.221855 4.749830 5.212831 5.827740 6.548674 33 H 3.063487 3.349822 3.009615 4.609714 4.113096 34 H 2.357186 2.972642 3.749634 3.562156 4.802100 35 H 2.414800 3.837113 4.840248 4.418568 6.055762 36 H 4.952116 3.398672 2.138355 3.849686 1.082408 37 H 4.951820 3.390458 3.850707 2.132663 3.381042 38 H 3.728710 4.597502 4.365716 5.940870 5.566865 39 O 3.913969 4.846838 6.135517 4.734398 7.091103 40 H 4.870889 5.728550 7.015046 5.500031 7.908359 41 O 4.791734 5.448867 6.846552 4.945576 7.647820 42 H 4.802331 5.647350 7.019300 5.300511 7.905154 6 7 8 9 10 6 C 0.000000 7 C 1.385077 0.000000 8 O 4.129483 5.168546 0.000000 9 Si 4.848631 6.063996 1.597047 0.000000 10 H 4.745818 5.374176 2.230103 3.120140 0.000000 11 C 5.154598 5.683716 2.616047 4.123545 2.876725 12 C 5.286891 5.357321 3.937142 5.293865 2.446914 13 C 4.221387 5.539466 2.921056 1.880490 4.233740 14 C 4.467370 5.840779 3.819889 2.886768 5.465755 15 C 4.134142 5.298452 3.662732 2.844673 4.289608 16 C 4.622370 5.908951 5.022583 4.183196 6.475380 17 C 4.301120 5.372320 4.903479 4.154211 5.514116 18 C 4.538720 5.677479 5.473998 4.689321 6.496263 19 H 4.979026 6.360408 3.895142 3.014107 5.829167 20 H 4.426830 5.436753 3.611879 2.942251 3.663048 21 H 5.220520 6.467215 5.832163 5.033161 7.437306 22 H 4.702355 5.567249 5.645655 4.988180 5.893168 23 H 5.084149 6.082435 6.513062 5.771762 7.466564 24 H 6.152953 6.321437 4.212397 5.392435 2.421544 25 H 5.181765 5.034658 4.590905 5.863900 2.930526 26 C 6.217049 6.472125 4.071617 5.546237 3.695493 27 C 5.882845 5.848198 4.615411 6.126326 3.686504 28 H 2.146852 1.082648 6.175549 6.975647 6.429112 29 H 3.847118 3.370662 4.740599 6.113348 3.872653 30 H 2.133346 3.374885 2.119997 2.753462 3.362142 31 H 6.716876 6.921981 4.781826 6.264098 4.720763 32 H 7.049600 7.367529 4.415883 5.726616 3.800377 33 H 5.397716 5.201964 4.868735 6.440066 4.227621 34 H 4.664136 5.198985 2.782386 4.308353 3.578560 35 H 5.728119 6.441073 2.409036 3.668674 3.044444 36 H 3.378027 2.147118 6.213628 7.385264 5.793293 37 H 1.082639 2.149016 4.560552 4.986150 5.469287 38 H 6.872043 6.721806 5.626792 7.095025 4.493656 39 O 5.916595 7.000044 2.641502 1.656592 2.940386 40 H 6.597211 7.728181 3.508310 2.244511 3.861988 41 O 6.008653 7.292861 2.743507 1.654273 4.552251 42 H 6.431641 7.658019 2.880066 2.253040 4.698194 11 12 13 14 15 11 C 0.000000 12 C 2.653100 0.000000 13 C 5.506932 6.350417 0.000000 14 C 6.277071 7.413635 1.398187 0.000000 15 C 6.123602 6.390147 1.398558 2.391037 0.000000 16 C 7.419796 8.339147 2.430923 1.390475 2.767383 17 C 7.289308 7.439591 2.432754 2.772195 1.388563 18 C 7.868741 8.349557 2.812756 2.407479 2.403626 19 H 6.194563 7.692944 2.147258 1.084208 3.376957 20 H 5.908676 5.816523 2.149122 3.378404 1.085442 21 H 8.130099 9.217961 3.408646 2.148122 3.850645 22 H 7.913328 7.720677 3.409732 3.855359 2.146494 23 H 8.846747 9.230860 3.895819 3.390328 3.386523 24 H 3.051058 1.095277 6.618394 7.782438 6.644814 25 H 3.636767 1.088163 6.669881 7.752061 6.494579 26 C 1.529836 2.422860 6.958713 7.785073 7.458259 27 C 2.480937 1.525489 7.289637 8.197169 7.525879 28 H 6.730444 6.383932 6.255798 6.403179 5.944193 29 H 3.923767 2.473128 6.542809 7.358510 6.404489 30 H 3.877142 4.645332 2.565489 3.107703 2.980030 31 H 2.171770 3.398259 7.660558 8.352517 8.264219 32 H 2.152877 2.748503 7.301687 8.220587 7.793611 33 H 2.829499 2.170305 7.406725 8.189523 7.639554 34 H 1.092160 3.339882 5.464088 6.022146 6.171266 35 H 1.084663 3.444472 5.280827 6.036190 6.054238 36 H 5.919955 4.879976 7.230758 7.749442 6.921310 37 H 5.915892 6.276408 4.007047 3.950898 3.953915 38 H 3.439269 2.188122 8.304957 9.254326 8.488712 39 O 4.753544 5.348034 2.849283 4.088074 3.221263 40 H 5.677593 6.279213 3.055717 4.182713 3.374100 41 O 4.846489 6.553607 2.765712 3.119565 4.029644 42 H 4.504275 6.477968 3.631238 3.950969 4.887108 16 17 18 19 20 16 C 0.000000 17 C 2.401039 0.000000 18 C 1.388638 1.388689 0.000000 19 H 2.142825 3.856347 3.386031 0.000000 20 H 3.852770 2.138737 3.381997 4.279273 0.000000 21 H 1.083276 3.383400 2.145279 2.465761 4.936037 22 H 3.384437 1.083181 2.147028 4.939516 2.459461 23 H 2.148197 2.147510 1.083071 4.280642 4.275912 24 H 8.778661 7.782930 8.778438 8.058455 5.959223 25 H 8.538053 7.409742 8.382947 8.154603 5.862081 26 C 8.901538 8.615244 9.275521 7.724245 7.118911 27 C 9.167647 8.569540 9.334969 8.315416 7.083354 28 H 6.256542 5.785288 5.942389 6.944253 6.163314 29 H 7.956813 7.080016 7.826390 7.751083 6.040650 30 H 3.863177 3.761621 4.142585 3.486878 3.275698 31 H 9.466814 9.387925 9.939373 8.183738 8.016664 32 H 9.404296 9.031002 9.768974 8.154693 7.362288 33 H 9.062193 8.565868 9.232442 8.306289 7.301921 34 H 7.095995 7.223085 7.635217 5.863267 6.129352 35 H 7.289875 7.304219 7.849367 5.843680 5.873735 36 H 7.954403 7.147138 7.662459 8.240214 6.785802 37 H 3.853400 3.858397 3.801730 4.486454 4.484914 38 H 10.226934 9.536051 10.354111 9.380501 7.974424 39 O 5.230073 4.581471 5.434329 4.391787 2.822789 40 H 5.248818 4.627449 5.436863 4.493491 3.048123 41 O 4.492416 5.168573 5.358836 2.704346 4.355954 42 H 5.328956 6.058184 6.244167 3.405958 5.140012 21 22 23 24 25 21 H 0.000000 22 H 4.280449 0.000000 23 H 2.473809 2.475431 0.000000 24 H 9.702043 8.041990 9.698052 0.000000 25 H 9.440686 7.549220 9.185704 1.746705 0.000000 26 C 9.625916 9.146030 10.231941 2.700661 3.424327 27 C 9.948320 8.943532 10.217722 2.142230 2.221173 28 H 6.699132 5.892840 6.164491 7.356301 5.993006 29 H 8.732579 7.259232 8.515690 3.511106 1.994489 30 H 4.634249 4.479681 5.042672 5.271894 4.913886 31 H 10.106786 9.970974 10.881287 3.743287 4.314478 32 H 10.171113 9.545409 10.762524 2.571127 3.782551 33 H 9.779092 8.942121 10.054577 3.057867 2.547956 34 H 7.702944 7.907161 8.568892 3.959445 4.177893 35 H 7.984732 8.004826 8.876463 3.570314 4.465824 36 H 8.575209 7.193592 8.083325 5.895544 4.289436 37 H 4.330546 4.335733 4.244813 7.094002 6.212629 38 H 11.023708 9.854119 11.229108 2.463526 2.644122 39 O 6.175926 5.174976 6.481100 5.139693 5.858808 40 H 6.165385 5.202164 6.448480 6.021766 6.758550 41 O 5.085328 6.122785 6.407383 6.609547 7.259375 42 H 5.856253 7.005365 7.290250 6.502606 7.291110 26 27 28 29 30 26 C 0.000000 27 C 1.531168 0.000000 28 H 7.492624 6.829847 0.000000 29 H 3.999418 2.855041 4.259306 0.000000 30 H 5.240601 5.346452 4.270096 4.285233 0.000000 31 H 1.089948 2.188665 7.887780 4.588541 5.844696 32 H 1.092391 2.149388 8.411953 4.782669 5.886458 33 H 2.161612 1.094042 6.116575 2.336635 5.200396 34 H 2.194683 2.989024 6.189032 3.927462 3.566815 35 H 2.211360 3.407734 7.487180 4.927109 4.120613 36 H 6.204144 5.164804 2.477785 2.425271 4.923981 37 H 7.093300 6.881733 2.484703 4.929731 2.442477 38 H 2.181704 1.090551 7.661088 3.519555 6.413598 39 O 5.932922 6.408530 7.938562 6.581066 3.982849 40 H 6.855897 7.357481 8.618353 7.491487 4.690897 41 O 6.273563 7.149628 8.153014 7.464232 3.922165 42 H 5.860374 6.900882 8.555797 7.550732 4.342020 31 32 33 34 35 31 H 0.000000 32 H 1.758619 0.000000 33 H 2.460085 3.047505 0.000000 34 H 2.417423 3.045487 2.937732 0.000000 35 H 2.740192 2.401007 3.881055 1.748833 0.000000 36 H 6.604548 7.098136 4.390225 5.583798 6.886912 37 H 7.561785 7.906732 6.412507 5.369435 6.362344 38 H 2.615095 2.435086 1.761078 3.993647 4.258673 39 O 6.805660 5.851229 6.938033 5.261929 4.254989 40 H 7.713406 6.725614 7.897873 6.163745 5.113911 41 O 6.806808 6.389219 7.464853 4.912315 4.124098 42 H 6.297624 5.924158 7.251862 4.583867 3.653460 36 37 38 39 40 36 H 0.000000 37 H 4.282459 0.000000 38 H 5.773033 7.895227 0.000000 39 O 8.082774 6.156764 7.233792 0.000000 40 H 8.906889 6.723262 8.163834 0.960090 0.000000 41 O 8.713760 5.985248 8.105561 2.692852 2.871303 42 H 8.946901 6.495919 7.819634 3.186046 3.461471 41 42 41 O 0.000000 42 H 0.959461 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3736914 0.2012096 0.1471783 Leave Link 202 at Thu Mar 1 20:45:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2018.0127600385 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030823739 Hartrees. Nuclear repulsion after empirical dispersion term = 2018.0096776646 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3532 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.67D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.72% GePol: Cavity surface area = 393.102 Ang**2 GePol: Cavity volume = 496.315 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152332242 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2017.9944444405 Hartrees. Leave Link 301 at Thu Mar 1 20:45:25 2018, MaxMem= 3087007744 cpu: 2.6 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44270 LenP2D= 95544. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 20:45:28 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 20:45:29 2018, MaxMem= 3087007744 cpu: 3.1 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45852660893 Leave Link 401 at Thu Mar 1 20:45:38 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 1826 359. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-14 for 1217 1152. E= -1478.99474950409 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99474950409 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-05 BMatP= 2.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.56D-03 OVMax= 1.74D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 E= -1478.99478195935 Delta-E= -0.000032455257 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99478195935 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.101D+01 Coeff: -0.127D-01 0.101D+01 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.83D-04 DE=-3.25D-05 OVMax= 6.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99478300449 Delta-E= -0.000001045139 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99478300449 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.539D+00 0.512D+00 Coeff: -0.508D-01 0.539D+00 0.512D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.07D-04 DE=-1.05D-06 OVMax= 2.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.13D+00 9.46D-01 E= -1478.99478412176 Delta-E= -0.000001117275 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99478412176 IErMin= 4 ErrMin= 9.97D-06 ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.259D-01 0.178D+00 0.809D+00 Coeff: -0.121D-01 0.259D-01 0.178D+00 0.809D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=6.49D-05 DE=-1.12D-06 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.63D-01 E= -1478.99478419677 Delta-E= -0.000000075007 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99478419677 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 7.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-04-0.444D-01 0.131D-01 0.304D+00 0.727D+00 Coeff: 0.642D-04-0.444D-01 0.131D-01 0.304D+00 0.727D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=2.01D-05 DE=-7.50D-08 OVMax= 3.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.10D+00 1.05D+00 9.19D-01 E= -1478.99478420552 Delta-E= -0.000000008748 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99478420552 IErMin= 6 ErrMin= 7.69D-07 ErrMax= 7.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.220D-01-0.144D-01 0.449D-01 0.308D+00 0.683D+00 Coeff: 0.131D-02-0.220D-01-0.144D-01 0.449D-01 0.308D+00 0.683D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=6.57D-06 DE=-8.75D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 9.92D-01 CP: 9.08D-01 E= -1478.99478420663 Delta-E= -0.000000001113 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99478420663 IErMin= 7 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.251D-02-0.725D-02-0.213D-01 0.305D-01 0.270D+00 Coeff-Com: 0.730D+00 Coeff: 0.454D-03-0.251D-02-0.725D-02-0.213D-01 0.305D-01 0.270D+00 Coeff: 0.730D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.88D-06 DE=-1.11D-09 OVMax= 4.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 1.02D+00 CP: 1.02D+00 9.33D-01 E= -1478.99478420666 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99478420666 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-04 0.153D-02-0.138D-02-0.148D-01-0.218D-01 0.390D-01 Coeff-Com: 0.313D+00 0.684D+00 Coeff: 0.534D-04 0.153D-02-0.138D-02-0.148D-01-0.218D-01 0.390D-01 Coeff: 0.313D+00 0.684D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=8.42D-09 MaxDP=5.77D-07 DE=-2.82D-11 OVMax= 1.74D-06 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1478.99478421 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0037 KE= 1.473586795887D+03 PE=-7.515728492580D+03 EE= 2.545152468046D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 21:01:21 2018, MaxMem= 3087007744 cpu: 11249.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:01:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44880177D+02 Leave Link 801 at Thu Mar 1 21:01:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:01:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:01:22 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:01:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:01:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44270 LenP2D= 95544. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Thu Mar 1 21:01:44 2018, MaxMem= 3087007744 cpu: 261.6 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:01:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:06:20 2018, MaxMem= 3087007744 cpu: 3300.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.05536911D+00-6.15913913D-01 9.61207663D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007733951 0.001083113 -0.001544123 2 6 -0.001355194 0.000004050 -0.000309740 3 6 -0.000967992 0.000098380 -0.000948244 4 6 -0.000740074 -0.000215932 0.000693415 5 6 -0.000009439 0.000031221 -0.000954538 6 6 0.000106992 -0.000231618 0.000681474 7 6 0.000526962 -0.000113020 -0.000084417 8 8 0.003513715 0.001218808 0.001145803 9 14 0.004052898 0.000047393 0.001135291 10 1 0.000032051 0.000151956 -0.000011425 11 6 -0.001095167 0.000236288 -0.001037014 12 6 -0.002189238 0.000268950 0.000050812 13 6 0.001016901 -0.000255549 0.000102962 14 6 0.000715279 -0.000235394 -0.000291274 15 6 0.000634801 -0.000099270 0.000121298 16 6 0.000125172 -0.000063250 -0.000545959 17 6 0.000028044 0.000039378 -0.000141501 18 6 -0.000201099 0.000042577 -0.000466673 19 1 0.000085022 -0.000029545 -0.000026737 20 1 0.000072605 -0.000011384 0.000035955 21 1 -0.000004424 -0.000003873 -0.000067142 22 1 -0.000018859 0.000009888 -0.000007250 23 1 -0.000052235 0.000010677 -0.000054201 24 1 -0.000173788 -0.000039777 -0.000035941 25 1 -0.000220344 0.000098951 -0.000030028 26 6 -0.000520833 -0.000118750 0.000519829 27 6 -0.001377308 0.000468769 0.001139190 28 1 0.000105820 -0.000011676 -0.000009138 29 1 -0.000108499 0.000021269 -0.000123057 30 1 -0.000105242 -0.000025762 0.000146523 31 1 -0.000030602 -0.000013294 0.000107158 32 1 0.000040935 -0.000058540 0.000027631 33 1 -0.000162504 0.000064548 0.000117450 34 1 -0.000177250 0.000020688 -0.000118267 35 1 -0.000007841 0.000000285 -0.000184312 36 1 0.000029914 0.000009608 -0.000137235 37 1 0.000037401 -0.000030308 0.000105022 38 1 -0.000084629 0.000033752 0.000151974 39 8 0.002054876 -0.000543053 0.000103063 40 1 0.000137192 -0.000020725 0.000011988 41 8 0.003776393 -0.001867886 0.000805215 42 1 0.000243541 0.000028052 -0.000073839 ------------------------------------------------------------------- Cartesian Forces: Max 0.007733951 RMS 0.001054911 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:06:21 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 300 Point Number: 94 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.692342 -0.283344 -1.148200 2 6 1.707260 -0.438276 0.676273 3 6 2.918947 -0.527132 1.372592 4 6 0.522962 -0.479690 1.409981 5 6 2.935797 -0.632735 2.756469 6 6 0.543553 -0.570013 2.793380 7 6 1.747980 -0.642910 3.473440 8 8 -0.393382 -0.443455 -1.226417 9 14 -1.759068 0.372227 -1.368271 10 1 1.294284 0.955160 -1.637538 11 6 1.629760 -1.868190 -2.075374 12 6 3.512754 -0.073718 -1.552740 13 6 -2.485071 0.940914 0.270556 14 6 -3.455756 0.209340 0.961568 15 6 -1.982116 2.090821 0.887577 16 6 -3.892136 0.598631 2.223093 17 6 -2.411743 2.487451 2.147027 18 6 -3.365577 1.736051 2.820863 19 1 -3.875841 -0.678547 0.502555 20 1 -1.232257 2.684050 0.373793 21 1 -4.643813 0.015033 2.740667 22 1 -2.001310 3.379662 2.603956 23 1 -3.700996 2.039392 3.804998 24 1 3.514284 0.495462 -2.488510 25 1 4.078789 0.517498 -0.835686 26 6 3.000039 -2.147691 -2.695546 27 6 4.066025 -1.467637 -1.832021 28 1 1.764147 -0.712436 4.553732 29 1 3.865664 -0.520654 0.853931 30 1 -0.418740 -0.446185 0.893426 31 1 3.171587 -3.219788 -2.791292 32 1 3.034130 -1.720695 -3.700449 33 1 4.199208 -2.026769 -0.901128 34 1 1.350842 -2.609101 -1.322999 35 1 0.814858 -1.821762 -2.789708 36 1 3.884869 -0.701251 3.272392 37 1 -0.395497 -0.581376 3.332049 38 1 5.032092 -1.439047 -2.337193 39 8 -1.470234 1.730069 -2.272228 40 1 -2.241222 2.266210 -2.471985 41 8 -3.009996 -0.468008 -2.050770 42 1 -2.774303 -1.147258 -2.686092 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.47375 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. Point Number 95 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:06:21 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.686881 -0.282583 -1.149283 2 6 0 1.704790 -0.438272 0.675712 3 6 0 2.917184 -0.526950 1.370867 4 6 0 0.521615 -0.480092 1.411248 5 6 0 2.935781 -0.632676 2.754734 6 6 0 0.543750 -0.570440 2.794623 7 6 0 1.748941 -0.643116 3.473288 8 8 0 -0.388586 -0.441793 -1.224852 9 14 0 -1.755902 0.372270 -1.367384 10 1 0 1.294919 0.958529 -1.637813 11 6 0 1.627762 -1.867761 -2.077254 12 6 0 3.508753 -0.073222 -1.552656 13 6 0 -2.483213 0.940451 0.270743 14 6 0 -3.454444 0.208909 0.961033 15 6 0 -1.980954 2.090641 0.887799 16 6 0 -3.891904 0.598514 2.222093 17 6 0 -2.411690 2.487522 2.146768 18 6 0 -3.365944 1.736127 2.820007 19 1 0 -3.873985 -0.679196 0.501964 20 1 0 -1.230668 2.683809 0.374571 21 1 0 -4.643910 0.014943 2.739204 22 1 0 -2.001720 3.379881 2.603803 23 1 0 -3.702140 2.039626 3.803824 24 1 0 3.510491 0.494611 -2.489310 25 1 0 4.074021 0.519675 -0.836325 26 6 0 2.999081 -2.147906 -2.694596 27 6 0 4.063509 -1.466774 -1.829954 28 1 0 1.766448 -0.712690 4.553556 29 1 0 3.863328 -0.520186 0.851248 30 1 0 -0.421045 -0.446753 0.896595 31 1 0 3.170920 -3.220092 -2.788963 32 1 0 3.034998 -1.721958 -3.699881 33 1 0 4.195679 -2.025352 -0.898580 34 1 0 1.346984 -2.608664 -1.325535 35 1 0 0.814643 -1.821759 -2.793727 36 1 0 3.885539 -0.701038 3.269423 37 1 0 -0.394700 -0.582043 3.334340 38 1 0 5.030243 -1.438305 -2.333906 39 8 0 -1.467415 1.729328 -2.272090 40 1 0 -2.238225 2.265778 -2.471726 41 8 0 -3.004830 -0.470550 -2.049657 42 1 0 -2.768899 -1.146965 -2.687911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831711 0.000000 3 C 2.815052 1.400359 0.000000 4 C 2.820137 1.393795 2.396368 0.000000 5 C 4.113837 2.423935 1.388024 2.767026 0.000000 6 C 4.116309 2.419765 2.768061 1.386499 2.393172 7 C 4.637024 2.805412 2.407999 2.405185 1.387450 8 O 2.082936 2.827433 4.203942 2.789078 5.188926 9 Si 3.511289 4.099708 5.490387 3.692479 6.325635 10 H 1.390200 2.733395 3.727003 3.458960 4.951649 11 C 1.837775 3.102934 3.917898 3.913928 5.156012 12 C 1.877700 2.890185 3.017086 4.227678 4.381197 13 C 4.571867 4.427668 5.703318 3.513928 6.165260 14 C 5.579267 5.207489 6.427060 4.060352 6.690336 15 C 4.820260 4.474940 5.574666 3.625675 5.922515 16 C 6.577640 5.898237 6.953772 4.615194 6.958220 17 C 5.944386 5.260198 6.171383 4.236981 6.220989 18 C 6.735094 5.919320 6.833683 4.691411 6.732549 19 H 5.814391 5.586677 6.848222 4.493077 7.172868 20 H 4.430993 4.295926 5.339125 3.762374 5.832970 21 H 7.435574 6.690993 7.702995 5.356414 7.607323 22 H 6.411324 5.659862 6.401490 4.763276 6.364142 23 H 7.679028 6.720115 7.504802 5.469324 7.232135 24 H 2.392751 3.761408 4.036901 5.009768 5.394540 25 H 2.537715 2.969373 2.702849 4.320961 3.939442 26 C 2.754867 3.994623 4.377464 5.077144 5.656423 27 C 2.741164 3.591620 3.527405 4.901423 4.794461 28 H 5.719588 3.888030 3.389425 3.387891 2.146976 29 H 2.965721 2.167213 1.079462 3.388548 2.120437 30 H 2.942094 2.137296 3.372705 1.074517 3.841292 31 H 3.676939 4.678893 4.962014 5.671701 6.122303 32 H 3.224093 4.750066 5.210990 5.829491 6.546635 33 H 3.064990 3.346901 3.005020 4.606721 4.107747 34 H 2.357381 2.973822 3.750953 3.563992 4.803894 35 H 2.415380 3.839715 4.841597 4.423546 6.057934 36 H 4.953197 3.398831 2.138348 3.849366 1.082414 37 H 4.952326 3.390697 3.850563 2.132677 3.380918 38 H 3.730563 4.595271 4.361300 5.939030 5.561481 39 O 3.906158 4.842614 6.130795 4.733367 7.087747 40 H 4.863071 5.724126 7.010214 5.498546 7.904888 41 O 4.781021 5.441434 6.839110 4.941030 7.641945 42 H 4.792548 5.641817 7.013533 5.298614 7.901282 6 7 8 9 10 6 C 0.000000 7 C 1.385046 0.000000 8 O 4.128194 5.165469 0.000000 9 Si 4.847619 6.061933 1.597675 0.000000 10 H 4.748525 5.375384 2.228369 3.118387 0.000000 11 C 5.156871 5.685328 2.612592 4.119568 2.879550 12 C 5.285574 5.355541 3.928428 5.286717 2.443935 13 C 4.220814 5.538511 2.921449 1.880232 4.232871 14 C 4.467102 5.840598 3.821124 2.886738 5.465563 15 C 4.134183 5.298141 3.662260 2.844169 4.288559 16 C 4.622692 5.909845 5.023634 4.183066 6.475463 17 C 4.301800 5.373212 4.903230 4.153748 5.513604 18 C 4.539450 5.678875 5.474384 4.688986 6.496188 19 H 4.978403 6.359824 3.896955 3.014352 5.829096 20 H 4.426663 5.435857 3.610629 2.941682 3.661266 21 H 5.220877 6.468420 5.833535 5.033125 7.437629 22 H 4.703283 5.568480 5.644997 4.987633 5.892545 23 H 5.085127 6.084460 6.513422 5.771422 7.466645 24 H 6.152709 6.320605 4.204582 5.385961 2.418476 25 H 5.180246 5.032975 4.581510 5.855915 2.925471 26 C 6.216798 6.470705 4.067832 5.542801 3.697417 27 C 5.880377 5.844656 4.608458 6.120588 3.685662 28 H 2.146874 1.082648 6.173132 6.974354 6.430270 29 H 3.846925 3.370584 4.732348 6.106927 3.870239 30 H 2.132754 3.374424 2.121701 2.752861 3.367874 31 H 6.715588 6.919437 4.778648 6.260953 4.722859 32 H 7.050595 7.366966 4.414241 5.725300 3.803290 33 H 5.393802 5.197146 4.861029 6.433481 4.226632 34 H 4.666396 5.201312 2.778070 4.302978 3.581214 35 H 5.733136 6.444966 2.411107 3.668231 3.049066 36 H 3.377876 2.147084 6.207565 7.380910 5.791929 37 H 1.082644 2.149007 4.561353 4.986963 5.472704 38 H 6.869034 6.717349 5.620209 7.089719 4.492439 39 O 5.916528 6.998772 2.640898 1.656298 2.937163 40 H 6.596814 7.726729 3.508104 2.244455 3.858421 41 O 6.005785 7.289104 2.743331 1.653985 4.549695 42 H 6.431502 7.656704 2.881614 2.253449 4.695788 11 12 13 14 15 11 C 0.000000 12 C 2.652112 0.000000 13 C 5.504477 6.344759 0.000000 14 C 6.274756 7.408396 1.398193 0.000000 15 C 6.122362 6.385530 1.398556 2.391119 0.000000 16 C 7.418465 8.334847 2.430864 1.390480 2.767402 17 C 7.288898 7.436047 2.432697 2.772252 1.388544 18 C 7.868181 8.345979 2.812661 2.407491 2.403603 19 H 6.191468 7.687228 2.147316 1.084200 3.377044 20 H 5.907526 5.811843 2.149173 3.378497 1.085440 21 H 8.128759 9.213780 3.408589 2.148103 3.850657 22 H 7.913481 7.717860 3.409666 3.855407 2.146449 23 H 8.846616 9.227837 3.895720 3.390331 3.386486 24 H 3.048813 1.095335 6.613710 7.777970 6.641396 25 H 3.636473 1.088202 6.663330 7.746280 6.488702 26 C 1.529741 2.422418 6.956057 7.782428 7.456513 27 C 2.480889 1.525332 7.284726 8.192505 7.521763 28 H 6.732092 6.382035 6.255796 6.404161 5.944700 29 H 3.922989 2.470679 6.538274 7.354823 6.401046 30 H 3.880806 4.645607 2.562921 3.104119 2.978550 31 H 2.171788 3.397849 7.657751 8.349609 8.262220 32 H 2.152786 2.748336 7.301023 8.219807 7.793747 33 H 2.829895 2.170368 7.400737 8.183793 7.634353 34 H 1.092179 3.339655 5.460287 6.018374 6.169075 35 H 1.084718 3.443235 5.281727 6.037130 6.056061 36 H 5.919946 4.877352 7.228248 7.748033 6.919635 37 H 5.918512 6.275235 4.008180 3.952243 3.955377 38 H 3.439067 2.188319 8.300283 9.249857 8.484676 39 O 4.749435 5.341256 2.849591 4.088159 3.221671 40 H 5.673413 6.272428 3.055756 4.182551 3.373910 41 O 4.838788 6.544589 2.765369 3.118986 4.029475 42 H 4.497008 6.469207 3.632156 3.952614 4.887602 16 17 18 19 20 16 C 0.000000 17 C 2.401054 0.000000 18 C 1.388632 1.388685 0.000000 19 H 2.142826 3.856396 3.386032 0.000000 20 H 3.852787 2.138697 3.381961 4.279387 0.000000 21 H 1.083269 3.383406 2.145274 2.465736 4.936046 22 H 3.384451 1.083171 2.147040 4.939555 2.459372 23 H 2.148183 2.147488 1.083068 4.280631 4.275853 24 H 8.775168 7.780562 8.775851 8.053324 5.955921 25 H 8.533235 7.405114 8.378639 8.148564 5.855721 26 C 8.899569 8.614084 9.274163 7.721019 7.117305 27 C 9.163684 8.566154 9.331531 8.310351 7.079236 28 H 6.258748 5.787126 5.945026 6.944854 6.163020 29 H 7.954517 7.078173 7.824918 7.746825 6.036688 30 H 3.859585 3.759731 4.139675 3.483182 3.275426 31 H 9.464456 9.386365 9.937567 8.180284 8.014860 32 H 9.404060 9.031581 9.769307 8.153337 7.362598 33 H 9.057167 8.561397 9.227933 8.300189 7.296735 34 H 7.093491 7.221887 7.633768 5.858423 6.127391 35 H 7.291622 7.306684 7.851743 5.843823 5.875505 36 H 7.954519 7.147193 7.663273 8.238296 6.783283 37 H 3.855029 3.860156 3.803517 4.487451 4.486074 38 H 10.223037 9.532625 10.350642 9.375697 7.970363 39 O 5.230160 4.581793 5.434511 4.391804 2.823455 40 H 5.248463 4.627067 5.436425 4.493486 3.048168 41 O 4.491953 5.168365 5.358494 2.703652 4.355975 42 H 5.330664 6.058979 6.245466 3.408127 5.140018 21 22 23 24 25 21 H 0.000000 22 H 4.280457 0.000000 23 H 2.473801 2.475432 0.000000 24 H 9.698541 8.040463 9.696012 0.000000 25 H 9.436179 7.545189 9.182043 1.746583 0.000000 26 C 9.623898 9.145352 10.230897 2.699366 3.424128 27 C 9.944437 8.940652 10.214676 2.141871 2.221123 28 H 6.701791 5.894893 6.167884 7.355353 5.991197 29 H 8.730627 7.258151 8.515084 3.509079 1.993390 30 H 4.630438 4.478417 5.039806 5.273281 4.913513 31 H 10.104338 9.969843 10.879726 3.742208 4.314422 32 H 10.170756 9.546399 10.763092 2.569972 3.782121 33 H 9.774181 8.938175 10.050482 3.057796 2.548693 34 H 7.700405 7.906718 8.567998 3.957961 4.178822 35 H 7.986401 8.007640 8.879150 3.567330 4.465118 36 H 8.575853 7.194218 8.085153 5.893492 4.287521 37 H 4.332016 4.337400 4.246495 7.093984 6.211094 38 H 11.019874 9.851111 11.225964 2.463729 2.644011 39 O 6.175946 5.175340 6.481282 5.133348 5.850828 40 H 6.165012 5.201745 6.448001 6.015404 6.750396 41 O 5.084828 6.122642 6.407064 6.601079 7.250024 42 H 5.858266 7.005936 7.291634 6.493455 7.282281 26 27 28 29 30 26 C 0.000000 27 C 1.531193 0.000000 28 H 7.490990 6.826004 0.000000 29 H 3.996174 2.850429 4.259231 0.000000 30 H 5.242884 5.346563 4.269568 4.285242 0.000000 31 H 1.089962 2.188729 7.884935 4.584764 5.846107 32 H 1.092392 2.149321 8.411128 4.779453 5.890499 33 H 2.161606 1.094046 6.111467 2.331926 5.198920 34 H 2.194550 2.989625 6.191476 3.928373 3.568985 35 H 2.210875 3.407346 7.491231 4.926908 4.127475 36 H 6.200706 5.159619 2.477838 2.425030 4.923580 37 H 7.093500 6.879557 2.484776 4.929541 2.441639 38 H 2.181570 1.090575 7.656110 3.514234 6.413724 39 O 5.929675 6.403255 7.937932 6.575134 3.983815 40 H 6.852711 7.352256 8.617613 7.485500 4.691008 41 O 6.267090 7.141579 8.150224 7.455825 3.918790 42 H 5.854189 6.893488 8.555514 7.543537 4.341821 31 32 33 34 35 31 H 0.000000 32 H 1.758594 0.000000 33 H 2.459895 3.047379 0.000000 34 H 2.417066 3.045186 2.938981 0.000000 35 H 2.739964 2.400219 3.881294 1.748770 0.000000 36 H 6.600027 7.094850 4.384318 5.585422 6.888267 37 H 7.560939 7.908382 6.408770 5.371694 6.368094 38 H 2.615134 2.434615 1.761046 3.994114 4.257906 39 O 6.802799 5.849931 6.932156 5.256899 4.253247 40 H 7.710659 6.724380 7.892003 6.158544 5.111912 41 O 6.800474 6.385044 7.455852 4.902466 4.119196 42 H 6.292021 5.919453 7.244213 4.575274 3.648057 36 37 38 39 40 36 H 0.000000 37 H 4.282385 0.000000 38 H 5.766386 7.892542 0.000000 39 O 8.078934 6.158345 7.228920 0.000000 40 H 8.902993 6.724513 8.159035 0.960094 0.000000 41 O 8.707637 5.984367 8.098133 2.693062 2.872859 42 H 8.942608 6.497960 7.812607 3.184310 3.460515 41 42 41 O 0.000000 42 H 0.959462 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3738970 0.2014258 0.1473258 Leave Link 202 at Thu Mar 1 21:06:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2018.6928762057 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030831790 Hartrees. Nuclear repulsion after empirical dispersion term = 2018.6897930266 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3533 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.75% GePol: Cavity surface area = 393.008 Ang**2 GePol: Cavity volume = 496.179 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152303662 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2018.6745626604 Hartrees. Leave Link 301 at Thu Mar 1 21:06:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44275 LenP2D= 95565. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:06:25 2018, MaxMem= 3087007744 cpu: 33.9 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:06:25 2018, MaxMem= 3087007744 cpu: 2.9 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45844942998 Leave Link 401 at Thu Mar 1 21:06:33 2018, MaxMem= 3087007744 cpu: 96.9 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1981. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2655 649. Iteration 1 A^-1*A deviation from unit magnitude is 1.57D-14 for 1930. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-14 for 1200 1153. E= -1478.99505058778 DIIS: error= 2.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99505058778 IErMin= 1 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.713 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.59D-03 OVMax= 1.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 E= -1478.99508327646 Delta-E= -0.000032688679 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99508327646 IErMin= 2 ErrMin= 5.10D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.101D+01 Coeff: -0.115D-01 0.101D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.80D-04 DE=-3.27D-05 OVMax= 6.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99508432016 Delta-E= -0.000001043697 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99508432016 IErMin= 3 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.539D+00 0.511D+00 Coeff: -0.507D-01 0.539D+00 0.511D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.05D-04 DE=-1.04D-06 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 9.44D-01 E= -1478.99508545516 Delta-E= -0.000001135002 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99508545516 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.266D-01 0.177D+00 0.808D+00 Coeff: -0.122D-01 0.266D-01 0.177D+00 0.808D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=6.43D-05 DE=-1.14D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.64D-01 E= -1478.99508553073 Delta-E= -0.000000075574 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99508553073 IErMin= 5 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 7.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.440D-01 0.128D-01 0.302D+00 0.729D+00 Coeff: 0.407D-04-0.440D-01 0.128D-01 0.302D+00 0.729D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=1.98D-05 DE=-7.56D-08 OVMax= 3.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.10D+00 1.05D+00 9.20D-01 E= -1478.99508553938 Delta-E= -0.000000008647 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99508553938 IErMin= 6 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.219D-01-0.144D-01 0.444D-01 0.309D+00 0.682D+00 Coeff: 0.129D-02-0.219D-01-0.144D-01 0.444D-01 0.309D+00 0.682D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=6.69D-06 DE=-8.65D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 9.94D-01 CP: 9.07D-01 E= -1478.99508554042 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99508554042 IErMin= 7 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.249D-02-0.720D-02-0.212D-01 0.305D-01 0.270D+00 Coeff-Com: 0.730D+00 Coeff: 0.450D-03-0.249D-02-0.720D-02-0.212D-01 0.305D-01 0.270D+00 Coeff: 0.730D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=1.86D-06 DE=-1.04D-09 OVMax= 4.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.13D+00 1.12D+00 1.07D+00 1.02D+00 CP: 1.01D+00 9.30D-01 E= -1478.99508554053 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99508554053 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-04 0.151D-02-0.137D-02-0.146D-01-0.217D-01 0.388D-01 Coeff-Com: 0.312D+00 0.685D+00 Coeff: 0.536D-04 0.151D-02-0.137D-02-0.146D-01-0.217D-01 0.388D-01 Coeff: 0.312D+00 0.685D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=5.67D-07 DE=-1.12D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00910 SCF Done: E(RM062X) = -1478.99508554 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0037 KE= 1.473586142922D+03 PE=-7.517073610809D+03 EE= 2.545817819686D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 21:22:24 2018, MaxMem= 3087007744 cpu: 11345.9 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:22:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45025457D+02 Leave Link 801 at Thu Mar 1 21:22:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:22:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:22:25 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:22:25 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:22:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44275 LenP2D= 95565. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Thu Mar 1 21:22:47 2018, MaxMem= 3087007744 cpu: 262.1 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:22:47 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:27:24 2018, MaxMem= 3087007744 cpu: 3310.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 2.00888830D+00-6.06456225D-01 9.46046576D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007762416 0.001085780 -0.001529810 2 6 -0.001356795 0.000000667 -0.000305735 3 6 -0.000970790 0.000101234 -0.000946595 4 6 -0.000740721 -0.000225384 0.000698161 5 6 -0.000008639 0.000033885 -0.000954577 6 6 0.000109247 -0.000238125 0.000685820 7 6 0.000530467 -0.000113957 -0.000082973 8 8 0.003502915 0.001218026 0.001144873 9 14 0.004055255 0.000065615 0.001134788 10 1 0.000029620 0.000148212 -0.000008530 11 6 -0.001103342 0.000232930 -0.001030174 12 6 -0.002203969 0.000277411 0.000040862 13 6 0.001027403 -0.000253275 0.000102383 14 6 0.000726566 -0.000237742 -0.000296774 15 6 0.000643613 -0.000097869 0.000122617 16 6 0.000129921 -0.000066419 -0.000554616 17 6 0.000029781 0.000039500 -0.000143025 18 6 -0.000202563 0.000041620 -0.000474397 19 1 0.000086338 -0.000029817 -0.000027367 20 1 0.000073502 -0.000011185 0.000036416 21 1 -0.000004107 -0.000004262 -0.000068173 22 1 -0.000019035 0.000009924 -0.000007183 23 1 -0.000052919 0.000010633 -0.000055104 24 1 -0.000176008 -0.000039351 -0.000036856 25 1 -0.000221743 0.000100168 -0.000031224 26 6 -0.000533738 -0.000118120 0.000523753 27 6 -0.001390474 0.000480344 0.001133068 28 1 0.000106356 -0.000011670 -0.000009081 29 1 -0.000108925 0.000022176 -0.000123046 30 1 -0.000105485 -0.000027414 0.000147071 31 1 -0.000031188 -0.000013121 0.000108029 32 1 0.000039612 -0.000059029 0.000027862 33 1 -0.000162975 0.000065820 0.000117082 34 1 -0.000177749 0.000019743 -0.000118177 35 1 -0.000008816 0.000000220 -0.000183607 36 1 0.000030058 0.000010194 -0.000137431 37 1 0.000037761 -0.000031187 0.000105627 38 1 -0.000085970 0.000034862 0.000151033 39 8 0.002076286 -0.000544229 0.000098885 40 1 0.000139561 -0.000019448 0.000011988 41 8 0.003808202 -0.001885524 0.000808060 42 1 0.000245902 0.000028165 -0.000073924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762416 RMS 0.001058559 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:27:24 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 300 Point Number: 95 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.686881 -0.282583 -1.149283 2 6 1.704790 -0.438272 0.675712 3 6 2.917184 -0.526950 1.370867 4 6 0.521615 -0.480092 1.411248 5 6 2.935781 -0.632676 2.754734 6 6 0.543750 -0.570440 2.794623 7 6 1.748941 -0.643116 3.473288 8 8 -0.388586 -0.441793 -1.224852 9 14 -1.755902 0.372270 -1.367384 10 1 1.294919 0.958529 -1.637813 11 6 1.627762 -1.867761 -2.077254 12 6 3.508753 -0.073222 -1.552656 13 6 -2.483213 0.940451 0.270743 14 6 -3.454444 0.208909 0.961033 15 6 -1.980954 2.090641 0.887799 16 6 -3.891904 0.598514 2.222093 17 6 -2.411690 2.487522 2.146768 18 6 -3.365944 1.736127 2.820007 19 1 -3.873985 -0.679196 0.501964 20 1 -1.230668 2.683809 0.374571 21 1 -4.643910 0.014943 2.739204 22 1 -2.001720 3.379881 2.603803 23 1 -3.702140 2.039626 3.803824 24 1 3.510491 0.494611 -2.489310 25 1 4.074021 0.519675 -0.836325 26 6 2.999081 -2.147906 -2.694596 27 6 4.063509 -1.466774 -1.829954 28 1 1.766448 -0.712690 4.553556 29 1 3.863328 -0.520186 0.851248 30 1 -0.421045 -0.446753 0.896595 31 1 3.170920 -3.220092 -2.788963 32 1 3.034998 -1.721958 -3.699881 33 1 4.195679 -2.025352 -0.898580 34 1 1.346984 -2.608664 -1.325535 35 1 0.814643 -1.821759 -2.793727 36 1 3.885539 -0.701038 3.269423 37 1 -0.394700 -0.582043 3.334340 38 1 5.030243 -1.438305 -2.333906 39 8 -1.467415 1.729328 -2.272090 40 1 -2.238225 2.265778 -2.471726 41 8 -3.004830 -0.470550 -2.049657 42 1 -2.768899 -1.146965 -2.687911 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.58526 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. Point Number 96 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:27:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.681422 -0.281825 -1.150350 2 6 0 1.702326 -0.438273 0.675161 3 6 0 2.915424 -0.526763 1.369152 4 6 0 0.520272 -0.480510 1.412519 5 6 0 2.935766 -0.632612 2.753004 6 6 0 0.543951 -0.570878 2.795870 7 6 0 1.749905 -0.643324 3.473139 8 8 0 -0.383825 -0.440138 -1.223295 9 14 0 -1.752746 0.372327 -1.366502 10 1 0 1.295479 0.961838 -1.638041 11 6 0 1.625756 -1.867340 -2.079114 12 6 0 3.504739 -0.072711 -1.552590 13 6 0 -2.481342 0.939995 0.270927 14 6 0 -3.453116 0.208476 0.960489 15 6 0 -1.979780 2.090464 0.888022 16 6 0 -3.891665 0.598391 2.221080 17 6 0 -2.411635 2.487594 2.146509 18 6 0 -3.366312 1.736201 2.819140 19 1 0 -3.872107 -0.679847 0.501362 20 1 0 -1.229065 2.683573 0.375357 21 1 0 -4.643999 0.014844 2.737725 22 1 0 -2.002131 3.380100 2.603652 23 1 0 -3.703294 2.039859 3.802635 24 1 0 3.506666 0.493773 -2.490127 25 1 0 4.069239 0.521869 -0.836990 26 6 0 2.998103 -2.148119 -2.693642 27 6 0 4.060978 -1.465895 -1.827905 28 1 0 1.768751 -0.712944 4.553382 29 1 0 3.860993 -0.519699 0.848576 30 1 0 -0.423344 -0.447355 0.899765 31 1 0 3.170244 -3.220392 -2.786624 32 1 0 3.035834 -1.723228 -3.699309 33 1 0 4.192152 -2.023911 -0.896050 34 1 0 1.343129 -2.608248 -1.328065 35 1 0 0.814412 -1.821755 -2.797714 36 1 0 3.886210 -0.700813 3.266461 37 1 0 -0.393897 -0.582726 3.336637 38 1 0 5.028372 -1.437543 -2.330651 39 8 0 -1.464577 1.728588 -2.271959 40 1 0 -2.235188 2.265378 -2.471469 41 8 0 -2.999641 -0.473107 -2.048545 42 1 0 -2.763464 -1.146667 -2.689724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832322 0.000000 3 C 2.816140 1.400379 0.000000 4 C 2.820646 1.393819 2.395990 0.000000 5 C 4.114925 2.424165 1.388043 2.766703 0.000000 6 C 4.117043 2.420088 2.767915 1.386501 2.392996 7 C 4.638105 2.805885 2.408066 2.405132 1.387435 8 O 2.072590 2.820667 4.196823 2.786850 5.183405 9 Si 3.502591 4.094262 5.484886 3.690108 6.321580 10 H 1.390501 2.734363 3.726039 3.462258 4.951170 11 C 1.838358 3.103889 3.918026 3.916235 5.156554 12 C 1.878833 2.888807 3.014968 4.226726 4.378968 13 C 4.565247 4.423360 5.699348 3.511518 6.162699 14 C 5.573107 5.203680 6.423853 4.057937 6.688674 15 C 4.815300 4.471882 5.571749 3.624261 5.920802 16 C 6.572718 5.895530 6.951849 4.613349 6.957882 17 C 5.940713 5.258350 6.169942 4.236090 6.220789 18 C 6.731189 5.917439 6.832546 4.690195 6.732892 19 H 5.807603 5.582371 6.844492 4.490316 7.170722 20 H 4.426319 4.292885 5.335792 3.761290 5.830618 21 H 7.430753 6.688448 7.701377 5.354554 7.607383 22 H 6.408650 5.658804 6.400775 4.762943 6.364510 23 H 7.675771 6.718852 7.504454 5.468403 7.233322 24 H 2.393339 3.760771 4.035480 5.009833 5.393060 25 H 2.538857 2.968291 2.701478 4.319748 3.937721 26 C 2.756529 3.993925 4.375148 5.077511 5.653901 27 C 2.742880 3.589510 3.523554 4.899789 4.790114 28 H 5.720669 3.888503 3.389520 3.387882 2.147030 29 H 2.966955 2.167151 1.079421 3.388212 2.120293 30 H 2.942858 2.137523 3.372536 1.074443 3.840890 31 H 3.678200 4.677490 4.958935 5.671164 6.118747 32 H 3.226339 4.750299 5.209158 5.831225 6.544601 33 H 3.066480 3.343977 3.000437 4.603724 4.102416 34 H 2.357598 2.975017 3.752288 3.565833 4.805700 35 H 2.415966 3.842300 4.842935 4.428489 6.060088 36 H 4.954277 3.398987 2.138341 3.849048 1.082420 37 H 4.952832 3.390940 3.850420 2.132694 3.380795 38 H 3.732408 4.593040 4.356903 5.937187 5.556119 39 O 3.898343 4.838397 6.126068 4.732348 7.084387 40 H 4.855248 5.719705 7.005371 5.497074 7.901407 41 O 4.770293 5.433993 6.831656 4.936477 7.636057 42 H 4.782743 5.636271 7.007747 5.296705 7.897390 6 7 8 9 10 6 C 0.000000 7 C 1.385015 0.000000 8 O 4.126929 5.162419 0.000000 9 Si 4.846626 6.059887 1.598297 0.000000 10 H 4.751166 5.376542 2.226570 3.116558 0.000000 11 C 5.159127 5.686928 2.609167 4.115605 2.882339 12 C 5.284273 5.353783 3.919741 5.279568 2.440988 13 C 4.220245 5.537555 2.921822 1.879966 4.231905 14 C 4.466829 5.840411 3.822324 2.886693 5.465261 15 C 4.134228 5.297828 3.661786 2.843662 4.287437 16 C 4.623014 5.910737 5.024659 4.182920 6.475444 17 C 4.302489 5.374105 4.902979 4.153279 5.513025 18 C 4.540188 5.680276 5.474757 4.688640 6.496030 19 H 4.977771 6.359230 3.898719 3.014577 5.828904 20 H 4.426502 5.434957 3.609389 2.941117 3.659435 21 H 5.221233 6.469624 5.834875 5.033072 7.437844 22 H 4.704222 5.569715 5.644347 4.987084 5.891874 23 H 5.086120 6.086495 6.513773 5.771073 7.466648 24 H 6.152473 6.319790 4.196782 5.379470 2.415467 25 H 5.178748 5.031322 4.572141 5.847928 2.920445 26 C 6.216534 6.469280 4.064057 5.539361 3.699331 27 C 5.877910 5.841125 4.601522 6.114846 3.684823 28 H 2.146897 1.082648 6.170737 6.973075 6.431376 29 H 3.846731 3.370505 4.724136 6.100520 3.867826 30 H 2.132165 3.373969 2.123440 2.752300 3.373520 31 H 6.714281 6.916883 4.775480 6.257811 4.724937 32 H 7.051577 7.366398 4.412599 5.723970 3.806211 33 H 5.389893 5.192340 4.853349 6.426904 4.225632 34 H 4.668661 5.203648 2.773814 4.297644 3.583834 35 H 5.738120 6.448832 2.413179 3.667788 3.053630 36 H 3.377726 2.147049 6.201537 7.376571 5.790547 37 H 1.082649 2.148998 4.562171 4.987795 5.476047 38 H 6.866029 6.712905 5.613638 7.084403 4.491238 39 O 5.916470 6.997500 2.640284 1.656001 2.933883 40 H 6.596424 7.725275 3.507891 2.244402 3.854793 41 O 6.002912 7.285338 2.743104 1.653690 4.547047 42 H 6.431350 7.655373 2.883102 2.253844 4.693277 11 12 13 14 15 11 C 0.000000 12 C 2.651132 0.000000 13 C 5.502008 6.339082 0.000000 14 C 6.272412 7.403134 1.398199 0.000000 15 C 6.121111 6.380898 1.398553 2.391203 0.000000 16 C 7.417105 8.330532 2.430803 1.390485 2.767424 17 C 7.288475 7.432495 2.432638 2.772310 1.388524 18 C 7.867602 8.342394 2.812562 2.407501 2.403579 19 H 6.188335 7.681484 2.147374 1.084191 3.377134 20 H 5.906373 5.807149 2.149224 3.378593 1.085438 21 H 8.127385 9.209582 3.408530 2.148083 3.850671 22 H 7.913627 7.715042 3.409598 3.855456 2.146403 23 H 8.846467 9.224811 3.895617 3.390331 3.386449 24 H 3.046574 1.095392 6.608992 7.773463 6.637952 25 H 3.636180 1.088242 6.656758 7.740477 6.482807 26 C 1.529646 2.421982 6.953376 7.779746 7.454745 27 C 2.480841 1.525176 7.279791 8.187813 7.517626 28 H 6.733728 6.380161 6.255791 6.405138 5.945204 29 H 3.922218 2.468262 6.533728 7.351120 6.397588 30 H 3.884442 4.645885 2.560378 3.100536 2.977106 31 H 2.171810 3.397443 7.654924 8.346669 8.260203 32 H 2.152700 2.748178 7.300326 8.218983 7.793859 33 H 2.830291 2.170430 7.394735 8.178045 7.629138 34 H 1.092198 3.339449 5.456500 6.014598 6.166900 35 H 1.084777 3.441997 5.282596 6.038024 6.057856 36 H 5.919934 4.874760 7.225732 7.746614 6.917951 37 H 5.921114 6.274076 4.009324 3.953593 3.956853 38 H 3.438865 2.188515 8.295583 9.245357 8.480618 39 O 4.745319 5.334442 2.849905 4.088246 3.222090 40 H 5.669232 6.265601 3.055808 4.182407 3.373722 41 O 4.831058 6.535537 2.765039 3.118410 4.029322 42 H 4.489707 6.460405 3.633071 3.954250 4.888092 16 17 18 19 20 16 C 0.000000 17 C 2.401071 0.000000 18 C 1.388626 1.388681 0.000000 19 H 2.142827 3.856446 3.386032 0.000000 20 H 3.852807 2.138658 3.381925 4.279502 0.000000 21 H 1.083261 3.383413 2.145270 2.465712 4.936058 22 H 3.384465 1.083162 2.147051 4.939595 2.459285 23 H 2.148169 2.147465 1.083064 4.280620 4.275794 24 H 8.771643 7.778175 8.773242 8.048148 5.952594 25 H 8.528403 7.400478 8.374325 8.142499 5.849340 26 C 8.897568 8.612906 9.272782 7.717749 7.115683 27 C 9.159699 8.562754 9.328081 8.305251 7.075097 28 H 6.260953 5.788964 5.947670 6.945448 6.162720 29 H 7.952207 7.076320 7.823436 7.742547 6.032709 30 H 3.855996 3.757872 4.136784 3.479474 3.275195 31 H 9.462069 9.384789 9.935742 8.176791 8.013042 32 H 9.403784 9.032138 9.769611 8.151927 7.362890 33 H 9.052130 8.556918 9.223419 8.294066 7.291534 34 H 7.090982 7.220701 7.632325 5.853564 6.125455 35 H 7.293323 7.309118 7.854079 5.843912 5.877257 36 H 7.954627 7.147243 7.664086 8.236364 6.780751 37 H 3.856667 3.861934 3.805322 4.488447 4.487247 38 H 10.219116 9.529184 10.347160 9.370855 7.966278 39 O 5.230249 4.582124 5.434698 4.391818 2.824136 40 H 5.248121 4.626686 5.435992 4.493503 3.048210 41 O 4.491493 5.168170 5.358157 2.702954 4.356015 42 H 5.332360 6.059768 6.246754 3.410284 5.140023 21 22 23 24 25 21 H 0.000000 22 H 4.280466 0.000000 23 H 2.473792 2.475432 0.000000 24 H 9.695007 8.038925 9.693956 0.000000 25 H 9.431659 7.541157 9.178382 1.746465 0.000000 26 C 9.621844 9.144663 10.229834 2.698082 3.423934 27 C 9.940533 8.937766 10.211622 2.141518 2.221078 28 H 6.704450 5.896949 6.171291 7.354423 5.989418 29 H 8.728660 7.257062 8.514473 3.507080 1.992326 30 H 4.626624 4.477188 5.036960 5.274663 4.913148 31 H 10.101860 9.968702 10.878148 3.741138 4.314369 32 H 10.170356 9.547375 10.763635 2.568832 3.781701 33 H 9.769258 8.934226 10.046390 3.057729 2.549430 34 H 7.697854 7.906293 8.567110 3.956490 4.179769 35 H 7.988018 8.010428 8.881798 3.564339 4.464405 36 H 8.576491 7.194840 8.086986 5.891468 4.285646 37 H 4.333492 4.339087 4.248202 7.093971 6.209580 38 H 11.016016 9.848096 11.222812 2.463940 2.643908 39 O 6.175967 5.175716 6.481469 5.126951 5.842810 40 H 6.164655 5.201324 6.447525 6.008978 6.742191 41 O 5.084328 6.122513 6.406749 6.592563 7.240643 42 H 5.860266 7.006502 7.293007 6.484244 7.273409 26 27 28 29 30 26 C 0.000000 27 C 1.531219 0.000000 28 H 7.489352 6.822175 0.000000 29 H 3.992948 2.845845 4.259156 0.000000 30 H 5.245138 5.346658 4.269044 4.285253 0.000000 31 H 1.089976 2.188792 7.882079 4.581000 5.847484 32 H 1.092393 2.149255 8.410296 4.776257 5.894510 33 H 2.161601 1.094049 6.106375 2.327239 5.197430 34 H 2.194415 2.990236 6.193928 3.929306 3.571150 35 H 2.210396 3.406957 7.495254 4.926706 4.134291 36 H 6.197278 5.154460 2.477891 2.424790 4.923184 37 H 7.093686 6.877383 2.484849 4.929352 2.440806 38 H 2.181438 1.090600 7.651149 3.508945 6.413834 39 O 5.926398 6.397942 7.937302 6.569188 3.984813 40 H 6.849500 7.346991 8.616870 7.479490 4.691153 41 O 6.260571 7.133488 8.147424 7.447401 3.915418 42 H 5.847955 6.886047 8.555213 7.536318 4.341616 31 32 33 34 35 31 H 0.000000 32 H 1.758568 0.000000 33 H 2.459702 3.047252 0.000000 34 H 2.416705 3.044882 2.940241 0.000000 35 H 2.739753 2.399436 3.881536 1.748708 0.000000 36 H 6.595508 7.091574 4.378434 5.587060 6.889605 37 H 7.560073 7.910015 6.405037 5.373959 6.373810 38 H 2.615168 2.434143 1.761014 3.994589 4.257138 39 O 6.799915 5.848595 6.926252 5.251885 4.251488 40 H 7.707897 6.723112 7.886105 6.153369 5.109907 41 O 6.794101 6.380813 7.446820 4.892604 4.114257 42 H 6.286383 5.914688 7.236534 4.566666 3.642610 36 37 38 39 40 36 H 0.000000 37 H 4.282311 0.000000 38 H 5.759771 7.889858 0.000000 39 O 8.075086 6.159941 7.224003 0.000000 40 H 8.899081 6.725781 8.154186 0.960098 0.000000 41 O 8.701499 5.983485 8.090656 2.693287 2.874465 42 H 8.938293 6.499992 7.805527 3.182566 3.459590 41 42 41 O 0.000000 42 H 0.959465 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3741015 0.2016429 0.1474738 Leave Link 202 at Thu Mar 1 21:27:25 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2019.3760451453 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030840036 Hartrees. Nuclear repulsion after empirical dispersion term = 2019.3729611417 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3528 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 392.919 Ang**2 GePol: Cavity volume = 496.045 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152275261 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2019.3577336157 Hartrees. Leave Link 301 at Thu Mar 1 21:27:25 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44286 LenP2D= 95590. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:27:28 2018, MaxMem= 3087007744 cpu: 32.6 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:27:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000019 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45837865574 Leave Link 401 at Thu Mar 1 21:27:36 2018, MaxMem= 3087007744 cpu: 96.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2702. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2183 84. Iteration 1 A^-1*A deviation from unit magnitude is 1.32D-14 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 1156 1153. E= -1478.99535271162 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99535271162 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 2.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.714 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.63D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 E= -1478.99538559033 Delta-E= -0.000032878719 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99538559033 IErMin= 2 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.101D+01 Coeff: -0.106D-01 0.101D+01 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=3.76D-04 DE=-3.29D-05 OVMax= 6.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99538663340 Delta-E= -0.000001043060 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99538663340 IErMin= 3 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.539D+00 0.512D+00 Coeff: -0.506D-01 0.539D+00 0.512D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.02D-04 DE=-1.04D-06 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 9.43D-01 E= -1478.99538778001 Delta-E= -0.000001146616 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99538778001 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.274D-01 0.178D+00 0.807D+00 Coeff: -0.123D-01 0.274D-01 0.178D+00 0.807D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=6.36D-05 DE=-1.15D-06 OVMax= 1.17D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.64D-01 E= -1478.99538785598 Delta-E= -0.000000075973 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99538785598 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-04-0.437D-01 0.126D-01 0.299D+00 0.732D+00 Coeff: 0.209D-04-0.437D-01 0.126D-01 0.299D+00 0.732D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=1.94D-05 DE=-7.60D-08 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.13D+00 1.10D+00 1.05D+00 9.22D-01 E= -1478.99538786458 Delta-E= -0.000000008595 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99538786458 IErMin= 6 ErrMin= 7.62D-07 ErrMax= 7.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.218D-01-0.144D-01 0.438D-01 0.310D+00 0.681D+00 Coeff: 0.128D-02-0.218D-01-0.144D-01 0.438D-01 0.310D+00 0.681D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=6.79D-06 DE=-8.59D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 9.95D-01 CP: 9.06D-01 E= -1478.99538786553 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99538786553 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-03-0.246D-02-0.717D-02-0.211D-01 0.304D-01 0.269D+00 Coeff-Com: 0.731D+00 Coeff: 0.446D-03-0.246D-02-0.717D-02-0.211D-01 0.304D-01 0.269D+00 Coeff: 0.731D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.83D-06 DE=-9.55D-10 OVMax= 4.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 1.02D+00 CP: 1.01D+00 9.28D-01 E= -1478.99538786587 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99538786587 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-04 0.150D-02-0.136D-02-0.145D-01-0.216D-01 0.384D-01 Coeff-Com: 0.311D+00 0.686D+00 Coeff: 0.534D-04 0.150D-02-0.136D-02-0.145D-01-0.216D-01 0.384D-01 Coeff: 0.311D+00 0.686D+00 Gap= 0.289 Goal= None Shift= 0.000 RMSDP=8.26D-09 MaxDP=5.57D-07 DE=-3.40D-10 OVMax= 1.77D-06 Error on total polarization charges = 0.00911 SCF Done: E(RM062X) = -1478.99538787 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0037 KE= 1.473585665633D+03 PE=-7.518424826350D+03 EE= 2.546486039235D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Thu Mar 1 21:43:20 2018, MaxMem= 3087007744 cpu: 11260.1 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 21:43:20 2018, MaxMem= 3087007744 cpu: 0.1 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45098137D+02 Leave Link 801 at Thu Mar 1 21:43:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 21:43:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 21:43:21 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 21:43:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 21:43:21 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44286 LenP2D= 95590. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Thu Mar 1 21:43:43 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 21:43:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 21:48:19 2018, MaxMem= 3087007744 cpu: 3311.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.96237625D+00-5.96866767D-01 9.31452717D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007778429 0.001079834 -0.001510553 2 6 -0.001357115 -0.000002594 -0.000301415 3 6 -0.000972218 0.000104468 -0.000943903 4 6 -0.000740694 -0.000235169 0.000702012 5 6 -0.000007514 0.000036744 -0.000953644 6 6 0.000111645 -0.000244887 0.000689604 7 6 0.000533742 -0.000114919 -0.000081470 8 8 0.003483416 0.001213940 0.001143261 9 14 0.004052589 0.000083291 0.001133104 10 1 0.000027629 0.000152130 -0.000008710 11 6 -0.001111506 0.000229640 -0.001022458 12 6 -0.002216682 0.000286996 0.000030398 13 6 0.001036750 -0.000250331 0.000101599 14 6 0.000737179 -0.000239706 -0.000302075 15 6 0.000651943 -0.000096215 0.000123894 16 6 0.000134637 -0.000069579 -0.000562911 17 6 0.000031567 0.000039626 -0.000144339 18 6 -0.000203829 0.000040655 -0.000481751 19 1 0.000087587 -0.000030018 -0.000027990 20 1 0.000074296 -0.000010970 0.000036859 21 1 -0.000003779 -0.000004647 -0.000069128 22 1 -0.000019185 0.000009946 -0.000007088 23 1 -0.000053546 0.000010572 -0.000055969 24 1 -0.000177974 -0.000038855 -0.000037711 25 1 -0.000222859 0.000101118 -0.000032693 26 6 -0.000546273 -0.000117656 0.000527264 27 6 -0.001402737 0.000491453 0.001126346 28 1 0.000106749 -0.000011654 -0.000009078 29 1 -0.000109189 0.000023157 -0.000122783 30 1 -0.000105361 -0.000029142 0.000147350 31 1 -0.000031798 -0.000012858 0.000108868 32 1 0.000038173 -0.000059615 0.000028354 33 1 -0.000163338 0.000067138 0.000116341 34 1 -0.000177886 0.000019208 -0.000118346 35 1 -0.000009387 0.000000392 -0.000182161 36 1 0.000030088 0.000010821 -0.000137465 37 1 0.000038118 -0.000032072 0.000106028 38 1 -0.000087396 0.000035930 0.000150035 39 8 0.002096727 -0.000544956 0.000094452 40 1 0.000141839 -0.000017992 0.000011962 41 8 0.003836149 -0.001901967 0.000809311 42 1 0.000247872 0.000028744 -0.000073400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007778429 RMS 0.001060678 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 21:48:19 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 300 Point Number: 96 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.681422 -0.281825 -1.150350 2 6 1.702326 -0.438273 0.675161 3 6 2.915424 -0.526763 1.369152 4 6 0.520272 -0.480510 1.412519 5 6 2.935766 -0.632612 2.753004 6 6 0.543951 -0.570878 2.795870 7 6 1.749905 -0.643324 3.473139 8 8 -0.383825 -0.440138 -1.223295 9 14 -1.752746 0.372327 -1.366502 10 1 1.295479 0.961838 -1.638041 11 6 1.625756 -1.867340 -2.079114 12 6 3.504739 -0.072711 -1.552590 13 6 -2.481342 0.939995 0.270927 14 6 -3.453116 0.208476 0.960489 15 6 -1.979780 2.090464 0.888022 16 6 -3.891665 0.598391 2.221080 17 6 -2.411635 2.487594 2.146509 18 6 -3.366312 1.736201 2.819140 19 1 -3.872107 -0.679847 0.501362 20 1 -1.229065 2.683573 0.375357 21 1 -4.643999 0.014844 2.737725 22 1 -2.002131 3.380100 2.603652 23 1 -3.703294 2.039859 3.802635 24 1 3.506666 0.493773 -2.490127 25 1 4.069239 0.521869 -0.836990 26 6 2.998103 -2.148119 -2.693642 27 6 4.060978 -1.465895 -1.827905 28 1 1.768751 -0.712944 4.553382 29 1 3.860993 -0.519699 0.848576 30 1 -0.423344 -0.447355 0.899765 31 1 3.170244 -3.220392 -2.786624 32 1 3.035834 -1.723228 -3.699309 33 1 4.192152 -2.023911 -0.896050 34 1 1.343129 -2.608248 -1.328065 35 1 0.814412 -1.821755 -2.797714 36 1 3.886210 -0.700813 3.266461 37 1 -0.393897 -0.582726 3.336637 38 1 5.028372 -1.437543 -2.330651 39 8 -1.464577 1.728588 -2.271959 40 1 -2.235188 2.265378 -2.471469 41 8 -2.999641 -0.473107 -2.048545 42 1 -2.763464 -1.146667 -2.689724 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.69678 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. Point Number 97 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 21:48:20 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.675965 -0.281070 -1.151403 2 6 0 1.699869 -0.438281 0.674619 3 6 0 2.913665 -0.526571 1.367446 4 6 0 0.518934 -0.480945 1.413793 5 6 0 2.935754 -0.632542 2.751281 6 6 0 0.544155 -0.571327 2.797119 7 6 0 1.750873 -0.643532 3.472993 8 8 0 -0.379104 -0.438496 -1.221743 9 14 0 -1.749601 0.372398 -1.365623 10 1 0 1.296034 0.965153 -1.638236 11 6 0 1.623741 -1.866925 -2.080956 12 6 0 3.500714 -0.072185 -1.552544 13 6 0 -2.479460 0.939546 0.271110 14 6 0 -3.451773 0.208041 0.959938 15 6 0 -1.978594 2.090291 0.888247 16 6 0 -3.891417 0.598262 2.220056 17 6 0 -2.411576 2.487666 2.146247 18 6 0 -3.366682 1.736273 2.818262 19 1 0 -3.870207 -0.680501 0.500747 20 1 0 -1.227449 2.683343 0.376149 21 1 0 -4.644081 0.014737 2.736228 22 1 0 -2.002545 3.380319 2.603503 23 1 0 -3.704460 2.040090 3.801431 24 1 0 3.502807 0.492949 -2.490962 25 1 0 4.064450 0.524080 -0.837683 26 6 0 2.997105 -2.148330 -2.692684 27 6 0 4.058432 -1.464997 -1.825874 28 1 0 1.771057 -0.713196 4.553209 29 1 0 3.858659 -0.519190 0.845916 30 1 0 -0.425636 -0.447994 0.902933 31 1 0 3.169555 -3.220687 -2.784272 32 1 0 3.036635 -1.724505 -3.698732 33 1 0 4.188628 -2.022447 -0.893540 34 1 0 1.339281 -2.607847 -1.330586 35 1 0 0.814164 -1.821748 -2.801661 36 1 0 3.886880 -0.700575 3.263507 37 1 0 -0.393090 -0.583427 3.338936 38 1 0 5.026475 -1.436760 -2.327427 39 8 0 -1.461719 1.727849 -2.271834 40 1 0 -2.232109 2.265010 -2.471212 41 8 0 -2.994428 -0.475679 -2.047433 42 1 0 -2.757999 -1.146368 -2.691525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832932 0.000000 3 C 2.817228 1.400395 0.000000 4 C 2.821153 1.393847 2.395615 0.000000 5 C 4.116010 2.424392 1.388062 2.766383 0.000000 6 C 4.117775 2.420410 2.767769 1.386505 2.392821 7 C 4.639184 2.806355 2.408131 2.405080 1.387419 8 O 2.062289 2.813950 4.189748 2.784659 5.177920 9 Si 3.493911 4.088842 5.479404 3.687763 6.317543 10 H 1.390837 2.735326 3.725063 3.465540 4.950674 11 C 1.838949 3.104837 3.918154 3.918522 5.157092 12 C 1.879962 2.887442 3.012878 4.225785 4.376767 13 C 4.558618 4.419051 5.695371 3.509114 6.160134 14 C 5.566928 5.199861 6.420633 4.055515 6.687002 15 C 4.810335 4.468826 5.568824 3.622857 5.919082 16 C 6.567778 5.892816 6.949917 4.611501 6.957538 17 C 5.937035 5.256504 6.168497 4.235213 6.220587 18 C 6.727273 5.915559 6.831405 4.688987 6.733236 19 H 5.800790 5.578051 6.840745 4.487542 7.168564 20 H 4.421648 4.289849 5.332452 3.760222 5.828259 21 H 7.425911 6.685893 7.699747 5.352687 7.607437 22 H 6.405976 5.657753 6.400059 4.762627 6.364879 23 H 7.672504 6.717592 7.504106 5.467493 7.234515 24 H 2.393925 3.760143 4.034082 5.009899 5.391604 25 H 2.539990 2.967227 2.700142 4.318554 3.936038 26 C 2.758191 3.993221 4.372839 5.077860 5.651383 27 C 2.744584 3.587398 3.519720 4.898148 4.785785 28 H 5.721746 3.888973 3.389612 3.387873 2.147084 29 H 2.968187 2.167086 1.079380 3.387878 2.120146 30 H 2.943618 2.137754 3.372370 1.074372 3.840493 31 H 3.679459 4.676076 4.955856 5.670603 6.115186 32 H 3.228593 4.750528 5.207334 5.832939 6.542571 33 H 3.067957 3.341051 2.995869 4.600725 4.097102 34 H 2.357827 2.976220 3.753634 3.567674 4.807514 35 H 2.416556 3.844864 4.844259 4.433393 6.062221 36 H 4.955356 3.399141 2.138333 3.848732 1.082426 37 H 4.953337 3.391184 3.850277 2.132713 3.380673 38 H 3.734243 4.590811 4.352528 5.935339 5.550780 39 O 3.890525 4.834185 6.121336 4.731343 7.081024 40 H 4.847419 5.715285 7.000516 5.495614 7.897914 41 O 4.759550 5.426545 6.824189 4.931919 7.630159 42 H 4.772919 5.630710 7.001941 5.294781 7.893476 6 7 8 9 10 6 C 0.000000 7 C 1.384986 0.000000 8 O 4.125688 5.159397 0.000000 9 Si 4.845653 6.057857 1.598910 0.000000 10 H 4.753785 5.377677 2.224811 3.114734 0.000000 11 C 5.161366 5.688515 2.605771 4.111655 2.885144 12 C 5.282988 5.352047 3.911087 5.272420 2.438038 13 C 4.219681 5.536597 2.922175 1.879692 4.230912 14 C 4.466553 5.840218 3.823485 2.886630 5.464925 15 C 4.134280 5.297511 3.661310 2.843153 4.286285 16 C 4.623337 5.911627 5.025653 4.182760 6.475390 17 C 4.303187 5.375001 4.902726 4.152806 5.512417 18 C 4.540937 5.681682 5.475115 4.688283 6.495839 19 H 4.977132 6.358628 3.900428 3.014781 5.828677 20 H 4.426347 5.434054 3.608161 2.940557 3.657581 21 H 5.221587 6.470825 5.836179 5.033003 7.438024 22 H 4.705175 5.570954 5.643706 4.986534 5.891181 23 H 5.087128 6.088542 6.514112 5.770712 7.466620 24 H 6.152244 6.318989 4.189002 5.372962 2.412460 25 H 5.177276 5.029701 4.562809 5.839942 2.915400 26 C 6.216256 6.467849 4.060293 5.535917 3.701253 27 C 5.875445 5.837604 4.594605 6.109100 3.683975 28 H 2.146920 1.082649 6.168365 6.971809 6.432457 29 H 3.846537 3.370424 4.715968 6.094130 3.865402 30 H 2.131583 3.373519 2.125207 2.751776 3.379153 31 H 6.712955 6.914315 4.772322 6.254672 4.727021 32 H 7.052543 7.365822 4.410960 5.722627 3.809146 33 H 5.385991 5.187549 4.845698 6.420336 4.224621 34 H 4.670930 5.205987 2.769616 4.292351 3.586480 35 H 5.743066 6.452666 2.415247 3.667340 3.058198 36 H 3.377578 2.147014 6.195544 7.372247 5.789146 37 H 1.082654 2.148990 4.563002 4.988647 5.479369 38 H 6.863028 6.708477 5.607081 7.079077 4.490029 39 O 5.916421 6.996230 2.639659 1.655700 2.930589 40 H 6.596042 7.723816 3.507670 2.244353 3.851139 41 O 6.000034 7.281563 2.742821 1.653389 4.544392 42 H 6.431182 7.654021 2.884525 2.254226 4.690749 11 12 13 14 15 11 C 0.000000 12 C 2.650159 0.000000 13 C 5.499523 6.333387 0.000000 14 C 6.270037 7.397850 1.398205 0.000000 15 C 6.119848 6.376251 1.398549 2.391289 0.000000 16 C 7.415714 8.326201 2.430739 1.390488 2.767447 17 C 7.288038 7.428935 2.432576 2.772369 1.388505 18 C 7.867001 8.338801 2.812459 2.407510 2.403555 19 H 6.185164 7.675711 2.147432 1.084182 3.377225 20 H 5.905217 5.802441 2.149277 3.378690 1.085436 21 H 8.125977 9.205369 3.408470 2.148062 3.850686 22 H 7.913765 7.712223 3.409528 3.855505 2.146357 23 H 8.846297 9.221784 3.895509 3.390330 3.386411 24 H 3.044339 1.095449 6.604242 7.768917 6.634479 25 H 3.635890 1.088281 6.650172 7.734658 6.476900 26 C 1.529552 2.421553 6.950670 7.777028 7.452956 27 C 2.480793 1.525019 7.274833 8.183091 7.513468 28 H 6.735350 6.378310 6.255783 6.406109 5.945702 29 H 3.921458 2.465877 6.529170 7.347400 6.394115 30 H 3.888046 4.646163 2.557863 3.096957 2.975700 31 H 2.171835 3.397041 7.652076 8.343696 8.258167 32 H 2.152615 2.748027 7.299597 8.218113 7.793944 33 H 2.830687 2.170491 7.388721 8.172281 7.623910 34 H 1.092217 3.339257 5.452724 6.010817 6.164739 35 H 1.084837 3.440758 5.283429 6.038865 6.059618 36 H 5.919920 4.872201 7.223207 7.745182 6.916255 37 H 5.923698 6.272930 4.010479 3.954946 3.958342 38 H 3.438662 2.188711 8.290856 9.240825 8.476535 39 O 4.741192 5.327593 2.850225 4.088335 3.222520 40 H 5.665048 6.258730 3.055874 4.182283 3.373538 41 O 4.823295 6.526454 2.764724 3.117839 4.029186 42 H 4.482370 6.451561 3.633982 3.955872 4.888578 16 17 18 19 20 16 C 0.000000 17 C 2.401089 0.000000 18 C 1.388621 1.388677 0.000000 19 H 2.142827 3.856496 3.386032 0.000000 20 H 3.852827 2.138619 3.381889 4.279619 0.000000 21 H 1.083253 3.383420 2.145265 2.465688 4.936071 22 H 3.384481 1.083152 2.147063 4.939636 2.459198 23 H 2.148155 2.147442 1.083061 4.280608 4.275735 24 H 8.768086 7.775766 8.770610 8.042925 5.949242 25 H 8.523561 7.395838 8.370010 8.136412 5.842945 26 C 8.895533 8.611709 9.271378 7.714434 7.114046 27 C 9.155691 8.559339 9.324615 8.300115 7.070938 28 H 6.263157 5.790804 5.950320 6.946033 6.162414 29 H 7.949883 7.074454 7.821945 7.738251 6.028714 30 H 3.852416 3.756047 4.133916 3.475757 3.275008 31 H 9.459651 9.383194 9.933893 8.173258 8.011209 32 H 9.403468 9.032673 9.769886 8.150462 7.363165 33 H 9.047084 8.552433 9.218902 8.287923 7.286320 34 H 7.088469 7.219525 7.630885 5.848692 6.123539 35 H 7.294970 7.311515 7.856369 5.843944 5.878989 36 H 7.954727 7.147286 7.664896 8.234418 6.778207 37 H 3.858313 3.863730 3.807146 4.489441 4.488435 38 H 10.215171 9.525728 10.343662 9.365973 7.962170 39 O 5.230342 4.582466 5.434891 4.391830 2.824830 40 H 5.247794 4.626307 5.435564 4.493544 3.048247 41 O 4.491036 5.167987 5.357826 2.702252 4.356075 42 H 5.334041 6.060548 6.248029 3.412424 5.140028 21 22 23 24 25 21 H 0.000000 22 H 4.280475 0.000000 23 H 2.473782 2.475431 0.000000 24 H 9.691439 8.037374 9.691881 0.000000 25 H 9.427130 7.537128 9.174728 1.746351 0.000000 26 C 9.619754 9.143962 10.228751 2.696809 3.423745 27 C 9.936605 8.934870 10.208559 2.141170 2.221033 28 H 6.707108 5.899008 6.174709 7.353509 5.987673 29 H 8.726680 7.255963 8.513857 3.505112 1.991298 30 H 4.622810 4.475999 5.034138 5.276037 4.912794 31 H 10.099346 9.967548 10.876550 3.740078 4.314317 32 H 10.169911 9.548337 10.764153 2.567709 3.781288 33 H 9.764327 8.930275 10.042300 3.057666 2.550165 34 H 7.695293 7.905882 8.566226 3.955029 4.180726 35 H 7.989577 8.013186 8.884401 3.561342 4.463685 36 H 8.577120 7.195459 8.088822 5.889475 4.283815 37 H 4.334972 4.340794 4.249931 7.093963 6.208090 38 H 11.012135 9.845072 11.219653 2.464160 2.643809 39 O 6.175992 5.176105 6.481662 5.120499 5.834757 40 H 6.164314 5.200899 6.447051 6.002488 6.733937 41 O 5.083826 6.122399 6.406439 6.583997 7.231236 42 H 5.862250 7.007062 7.294366 6.474974 7.264499 26 27 28 29 30 26 C 0.000000 27 C 1.531247 0.000000 28 H 7.487708 6.818357 0.000000 29 H 3.989744 2.841289 4.259078 0.000000 30 H 5.247357 5.346732 4.268525 4.285266 0.000000 31 H 1.089990 2.188853 7.879209 4.577250 5.848821 32 H 1.092394 2.149188 8.409457 4.773084 5.898485 33 H 2.161595 1.094052 6.101300 2.322577 5.195926 34 H 2.194276 2.990852 6.196384 3.930256 3.573303 35 H 2.209924 3.406568 7.499243 4.926502 4.141053 36 H 6.193860 5.149327 2.477943 2.424550 4.922794 37 H 7.093854 6.875207 2.484921 4.929163 2.439982 38 H 2.181304 1.090624 7.646205 3.503689 6.413923 39 O 5.923089 6.392590 7.936672 6.563229 3.985839 40 H 6.846262 7.341684 8.616121 7.473458 4.691332 41 O 6.254005 7.125354 8.144614 7.438963 3.912048 42 H 5.841674 6.878561 8.554891 7.529077 4.341402 31 32 33 34 35 31 H 0.000000 32 H 1.758541 0.000000 33 H 2.459504 3.047124 0.000000 34 H 2.416336 3.044573 2.941510 0.000000 35 H 2.739562 2.398660 3.881780 1.748645 0.000000 36 H 6.590990 7.088309 4.372577 5.588706 6.890927 37 H 7.559183 7.911627 6.401309 5.376226 6.379485 38 H 2.615198 2.433668 1.760980 3.995065 4.256369 39 O 6.797007 5.847219 6.920320 5.246885 4.249706 40 H 7.705119 6.721808 7.880178 6.148218 5.107893 41 O 6.787686 6.376525 7.437758 4.882728 4.109274 42 H 6.280708 5.909864 7.228824 4.558045 3.637117 36 37 38 39 40 36 H 0.000000 37 H 4.282237 0.000000 38 H 5.753189 7.887175 0.000000 39 O 8.071230 6.161551 7.219038 0.000000 40 H 8.895152 6.727065 8.149284 0.960102 0.000000 41 O 8.695347 5.982603 8.083128 2.693528 2.876125 42 H 8.933955 6.502011 7.798393 3.180819 3.458699 41 42 41 O 0.000000 42 H 0.959466 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3743048 0.2018607 0.1476224 Leave Link 202 at Thu Mar 1 21:48:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2020.0619158431 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030848458 Hartrees. Nuclear repulsion after empirical dispersion term = 2020.0588309973 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3528 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 392.833 Ang**2 GePol: Cavity volume = 495.913 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152247108 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2020.0436062865 Hartrees. Leave Link 301 at Thu Mar 1 21:48:20 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44291 LenP2D= 95613. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 21:48:23 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 21:48:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000020 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45831573535 Leave Link 401 at Thu Mar 1 21:48:32 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2180 63. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1951. Iteration 1 A^-1*A deviation from orthogonality is 6.39D-14 for 1219 1154. E= -1478.99565541116 DIIS: error= 2.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99565541116 IErMin= 1 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.715 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.66D-03 OVMax= 1.81D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1478.99568852344 Delta-E= -0.000033112280 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99568852344 IErMin= 2 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02 0.101D+01 Coeff: -0.929D-02 0.101D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.72D-04 DE=-3.31D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 1.07D+00 E= -1478.99568956397 Delta-E= -0.000001040532 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99568956397 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.539D+00 0.511D+00 Coeff: -0.505D-01 0.539D+00 0.511D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.00D-04 DE=-1.04D-06 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 9.40D-01 E= -1478.99569073166 Delta-E= -0.000001167683 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99569073166 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.280D-01 0.177D+00 0.807D+00 Coeff: -0.123D-01 0.280D-01 0.177D+00 0.807D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=6.30D-05 DE=-1.17D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.65D-01 E= -1478.99569080789 Delta-E= -0.000000076237 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99569080789 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-09 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-06-0.433D-01 0.121D-01 0.297D+00 0.734D+00 Coeff: 0.588D-06-0.433D-01 0.121D-01 0.297D+00 0.734D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.90D-05 DE=-7.62D-08 OVMax= 3.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.12D+00 1.10D+00 1.05D+00 9.24D-01 E= -1478.99569081650 Delta-E= -0.000000008603 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99569081650 IErMin= 6 ErrMin= 7.57D-07 ErrMax= 7.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.216D-01-0.144D-01 0.432D-01 0.311D+00 0.681D+00 Coeff: 0.127D-02-0.216D-01-0.144D-01 0.432D-01 0.311D+00 0.681D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=6.92D-06 DE=-8.60D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 9.97D-01 CP: 9.05D-01 E= -1478.99569081743 Delta-E= -0.000000000932 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99569081743 IErMin= 7 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.244D-02-0.711D-02-0.211D-01 0.304D-01 0.268D+00 Coeff-Com: 0.732D+00 Coeff: 0.443D-03-0.244D-02-0.711D-02-0.211D-01 0.304D-01 0.268D+00 Coeff: 0.732D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.80D-06 DE=-9.32D-10 OVMax= 4.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.13D+00 1.11D+00 1.07D+00 1.02D+00 CP: 1.01D+00 9.25D-01 E= -1478.99569081776 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99569081776 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04 0.148D-02-0.134D-02-0.143D-01-0.215D-01 0.381D-01 Coeff-Com: 0.310D+00 0.688D+00 Coeff: 0.532D-04 0.148D-02-0.134D-02-0.143D-01-0.215D-01 0.381D-01 Coeff: 0.310D+00 0.688D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.19D-09 MaxDP=5.48D-07 DE=-3.28D-10 OVMax= 1.78D-06 Error on total polarization charges = 0.00912 SCF Done: E(RM062X) = -1478.99569082 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0037 KE= 1.473585327423D+03 PE=-7.519781381045D+03 EE= 2.547156756517D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Thu Mar 1 22:04:18 2018, MaxMem= 3087007744 cpu: 11297.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:04:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45109151D+02 Leave Link 801 at Thu Mar 1 22:04:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:04:19 2018, MaxMem= 3087007744 cpu: 0.6 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:04:20 2018, MaxMem= 3087007744 cpu: 4.1 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:04:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:04:20 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44291 LenP2D= 95613. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Thu Mar 1 22:04:42 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:04:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:09:19 2018, MaxMem= 3087007744 cpu: 3317.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.91582346D+00-5.87154258D-01 9.17518793D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007784818 0.001085381 -0.001492859 2 6 -0.001355422 -0.000005923 -0.000296649 3 6 -0.000972525 0.000108166 -0.000940040 4 6 -0.000739557 -0.000245257 0.000705071 5 6 -0.000006324 0.000039860 -0.000951703 6 6 0.000113966 -0.000251844 0.000692358 7 6 0.000536447 -0.000115876 -0.000079956 8 8 0.003459962 0.001207842 0.001140193 9 14 0.004043401 0.000101996 0.001129744 10 1 0.000024453 0.000144350 -0.000004297 11 6 -0.001118024 0.000226926 -0.001013426 12 6 -0.002226232 0.000294793 0.000019764 13 6 0.001045007 -0.000246835 0.000100589 14 6 0.000747166 -0.000241260 -0.000307280 15 6 0.000659681 -0.000094274 0.000125101 16 6 0.000139292 -0.000072637 -0.000570674 17 6 0.000033438 0.000039730 -0.000145459 18 6 -0.000204843 0.000039611 -0.000488715 19 1 0.000088777 -0.000030189 -0.000028628 20 1 0.000075085 -0.000010724 0.000037268 21 1 -0.000003440 -0.000005039 -0.000070058 22 1 -0.000019318 0.000009960 -0.000006974 23 1 -0.000054157 0.000010509 -0.000056779 24 1 -0.000179876 -0.000038400 -0.000038670 25 1 -0.000223826 0.000102331 -0.000033812 26 6 -0.000558872 -0.000117004 0.000530551 27 6 -0.001413655 0.000501936 0.001118041 28 1 0.000107127 -0.000011652 -0.000008970 29 1 -0.000109289 0.000024207 -0.000122472 30 1 -0.000105434 -0.000030929 0.000147513 31 1 -0.000032444 -0.000012688 0.000109735 32 1 0.000036772 -0.000060078 0.000028468 33 1 -0.000163651 0.000068295 0.000115809 34 1 -0.000178227 0.000018066 -0.000117835 35 1 -0.000010636 0.000000675 -0.000181382 36 1 0.000030254 0.000011473 -0.000137388 37 1 0.000038422 -0.000033014 0.000106455 38 1 -0.000088520 0.000036893 0.000148813 39 8 0.002115933 -0.000545445 0.000089885 40 1 0.000144229 -0.000016548 0.000011986 41 8 0.003859577 -0.001915483 0.000810658 42 1 0.000250100 0.000028101 -0.000073978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007784818 RMS 0.001061636 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:09:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 300 Point Number: 97 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.675965 -0.281070 -1.151403 2 6 1.699869 -0.438281 0.674619 3 6 2.913665 -0.526571 1.367446 4 6 0.518934 -0.480945 1.413793 5 6 2.935754 -0.632542 2.751281 6 6 0.544155 -0.571327 2.797119 7 6 1.750873 -0.643532 3.472993 8 8 -0.379104 -0.438496 -1.221743 9 14 -1.749601 0.372398 -1.365623 10 1 1.296034 0.965153 -1.638236 11 6 1.623741 -1.866925 -2.080956 12 6 3.500714 -0.072185 -1.552544 13 6 -2.479460 0.939546 0.271110 14 6 -3.451773 0.208041 0.959938 15 6 -1.978594 2.090291 0.888247 16 6 -3.891417 0.598262 2.220056 17 6 -2.411576 2.487666 2.146247 18 6 -3.366682 1.736273 2.818262 19 1 -3.870207 -0.680501 0.500747 20 1 -1.227449 2.683343 0.376149 21 1 -4.644081 0.014737 2.736228 22 1 -2.002545 3.380319 2.603503 23 1 -3.704460 2.040090 3.801431 24 1 3.502807 0.492949 -2.490962 25 1 4.064450 0.524080 -0.837683 26 6 2.997105 -2.148330 -2.692684 27 6 4.058432 -1.464997 -1.825874 28 1 1.771057 -0.713196 4.553209 29 1 3.858659 -0.519190 0.845916 30 1 -0.425636 -0.447994 0.902933 31 1 3.169555 -3.220687 -2.784272 32 1 3.036635 -1.724505 -3.698732 33 1 4.188628 -2.022447 -0.893540 34 1 1.339281 -2.607847 -1.330586 35 1 0.814164 -1.821748 -2.801661 36 1 3.886880 -0.700575 3.263507 37 1 -0.393090 -0.583427 3.338936 38 1 5.026475 -1.436760 -2.327427 39 8 -1.461719 1.727849 -2.271834 40 1 -2.232109 2.265010 -2.471212 41 8 -2.994428 -0.475679 -2.047433 42 1 -2.757999 -1.146368 -2.691525 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.80829 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. Point Number 98 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:09:20 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.670514 -0.280316 -1.152440 2 6 0 1.697419 -0.438294 0.674086 3 6 0 2.911909 -0.526372 1.365750 4 6 0 0.517598 -0.481398 1.415071 5 6 0 2.935744 -0.632467 2.749564 6 6 0 0.544364 -0.571789 2.798373 7 6 0 1.751844 -0.643743 3.472850 8 8 0 -0.374423 -0.436864 -1.220198 9 14 0 -1.746468 0.372484 -1.364747 10 1 0 1.296474 0.968375 -1.638377 11 6 0 1.621715 -1.866516 -2.082779 12 6 0 3.496677 -0.071644 -1.552518 13 6 0 -2.477565 0.939104 0.271290 14 6 0 -3.450414 0.207603 0.959377 15 6 0 -1.977395 2.090122 0.888473 16 6 0 -3.891161 0.598128 2.219018 17 6 0 -2.411514 2.487738 2.145984 18 6 0 -3.367053 1.736343 2.817373 19 1 0 -3.868284 -0.681158 0.500119 20 1 0 -1.225818 2.683118 0.376950 21 1 0 -4.644156 0.014622 2.734714 22 1 0 -2.002961 3.380538 2.603358 23 1 0 -3.705637 2.040319 3.800211 24 1 0 3.498914 0.492135 -2.491817 25 1 0 4.059645 0.526314 -0.838403 26 6 0 2.996085 -2.148540 -2.691720 27 6 0 4.055868 -1.464082 -1.823860 28 1 0 1.773368 -0.713449 4.553038 29 1 0 3.856326 -0.518660 0.843266 30 1 0 -0.427923 -0.448672 0.906102 31 1 0 3.168854 -3.220980 -2.781904 32 1 0 3.037405 -1.725793 -3.698151 33 1 0 4.185099 -2.020958 -0.891044 34 1 0 1.335427 -2.607466 -1.333103 35 1 0 0.813901 -1.821731 -2.805580 36 1 0 3.887552 -0.700322 3.260557 37 1 0 -0.392275 -0.584149 3.341241 38 1 0 5.024555 -1.435957 -2.324231 39 8 0 -1.458836 1.727110 -2.271716 40 1 0 -2.228984 2.264678 -2.470956 41 8 0 -2.989190 -0.478268 -2.046323 42 1 0 -2.752495 -1.146062 -2.693325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833542 0.000000 3 C 2.818312 1.400408 0.000000 4 C 2.821659 1.393877 2.395241 0.000000 5 C 4.117092 2.424615 1.388080 2.766066 0.000000 6 C 4.118506 2.420734 2.767624 1.386510 2.392648 7 C 4.640258 2.806822 2.408194 2.405031 1.387403 8 O 2.052039 2.807283 4.182716 2.782504 5.172472 9 Si 3.485253 4.083450 5.473941 3.685445 6.313525 10 H 1.391139 2.736230 3.724067 3.468722 4.950144 11 C 1.839550 3.105777 3.918282 3.920788 5.157623 12 C 1.881084 2.886092 3.010817 4.224854 4.374595 13 C 4.551983 4.414743 5.691387 3.506717 6.157563 14 C 5.560732 5.196033 6.417399 4.053085 6.685319 15 C 4.805366 4.465770 5.565889 3.621465 5.917354 16 C 6.562821 5.890095 6.947973 4.609650 6.957189 17 C 5.933353 5.254663 6.167046 4.234348 6.220382 18 C 6.723348 5.913679 6.830260 4.687787 6.733581 19 H 5.793954 5.573714 6.836979 4.484752 7.166391 20 H 4.416980 4.286819 5.329102 3.759170 5.825890 21 H 7.421051 6.683329 7.698107 5.350813 7.607484 22 H 6.403302 5.656711 6.399341 4.762330 6.365249 23 H 7.669230 6.716338 7.503760 5.466595 7.235716 24 H 2.394506 3.759525 4.032710 5.009969 5.390173 25 H 2.541105 2.966176 2.698839 4.317374 3.934391 26 C 2.759852 3.992509 4.370535 5.078188 5.648866 27 C 2.746274 3.585284 3.515900 4.896499 4.781471 28 H 5.722819 3.889441 3.389702 3.387867 2.147136 29 H 2.969414 2.167017 1.079339 3.387544 2.119999 30 H 2.944380 2.137994 3.372209 1.074305 3.840103 31 H 3.680717 4.674647 4.952773 5.670014 6.111617 32 H 3.230858 4.750755 5.205521 5.834637 6.540545 33 H 3.069414 3.338115 2.991308 4.597714 4.091800 34 H 2.358082 2.977440 3.755004 3.569520 4.809345 35 H 2.417151 3.847411 4.845574 4.438263 6.064337 36 H 4.956431 3.399291 2.138325 3.848420 1.082432 37 H 4.953845 3.391432 3.850135 2.132735 3.380551 38 H 3.736067 4.588581 4.348169 5.933483 5.545459 39 O 3.882702 4.829976 6.116596 4.730349 7.077654 40 H 4.839582 5.710865 6.995645 5.494165 7.894409 41 O 4.748795 5.419088 6.816709 4.927354 7.624247 42 H 4.763072 5.625133 6.996111 5.292845 7.889542 6 7 8 9 10 6 C 0.000000 7 C 1.384957 0.000000 8 O 4.124473 5.156404 0.000000 9 Si 4.844701 6.055845 1.599515 0.000000 10 H 4.756314 5.378747 2.222941 3.112789 0.000000 11 C 5.163588 5.690089 2.602406 4.107718 2.887885 12 C 5.281718 5.350333 3.902465 5.265271 2.435139 13 C 4.219123 5.535638 2.922504 1.879409 4.229782 14 C 4.466274 5.840019 3.824605 2.886550 5.464434 15 C 4.134338 5.297192 3.660829 2.842641 4.285033 16 C 4.623661 5.912516 5.026616 4.182583 6.475194 17 C 4.303897 5.375900 4.902471 4.152327 5.511717 18 C 4.541698 5.683095 5.475458 4.687914 6.495534 19 H 4.976483 6.358016 3.902081 3.014961 5.828280 20 H 4.426200 5.433145 3.606944 2.940003 3.655659 21 H 5.221940 6.472025 5.837446 5.032915 7.438054 22 H 4.706143 5.572200 5.643073 4.985983 5.890425 23 H 5.088152 6.090603 6.514440 5.770339 7.466486 24 H 6.152025 6.318206 4.181243 5.366436 2.409545 25 H 5.175825 5.028109 4.553508 5.831951 2.910410 26 C 6.215964 6.466412 4.056542 5.532471 3.703157 27 C 5.872980 5.834091 4.587708 6.103349 3.683138 28 H 2.146945 1.082649 6.166016 6.970558 6.433473 29 H 3.846344 3.370342 4.707845 6.087755 3.862986 30 H 2.131006 3.373075 2.127005 2.751293 3.384662 31 H 6.711605 6.911730 4.769175 6.251536 4.729075 32 H 7.053496 7.365240 4.409326 5.721275 3.812093 33 H 5.382086 5.182762 4.838071 6.413771 4.223597 34 H 4.673206 5.208339 2.765474 4.287095 3.589059 35 H 5.747981 6.456475 2.417313 3.666888 3.062667 36 H 3.377432 2.146979 6.189588 7.367940 5.787727 37 H 1.082659 2.148981 4.563850 4.989520 5.482590 38 H 6.860027 6.704058 5.600539 7.073742 4.488853 39 O 5.916379 6.994959 2.639021 1.655396 2.927206 40 H 6.595667 7.722353 3.507438 2.244307 3.847394 41 O 5.997151 7.277778 2.742481 1.653082 4.541598 42 H 6.431004 7.652654 2.885878 2.254593 4.688060 11 12 13 14 15 11 C 0.000000 12 C 2.649193 0.000000 13 C 5.497021 6.327674 0.000000 14 C 6.267629 7.392541 1.398210 0.000000 15 C 6.118571 6.371588 1.398545 2.391378 0.000000 16 C 7.414293 8.321853 2.430672 1.390490 2.767472 17 C 7.287585 7.425367 2.432511 2.772429 1.388485 18 C 7.866377 8.335200 2.812351 2.407518 2.403531 19 H 6.181951 7.669907 2.147489 1.084173 3.377318 20 H 5.904056 5.797717 2.149330 3.378789 1.085434 21 H 8.124534 9.201139 3.408407 2.148041 3.850703 22 H 7.913894 7.709402 3.409455 3.855555 2.146312 23 H 8.846107 9.218754 3.895398 3.390328 3.386373 24 H 3.042108 1.095507 6.599458 7.764332 6.630979 25 H 3.635602 1.088323 6.643562 7.728814 6.470969 26 C 1.529457 2.421131 6.947936 7.774270 7.451144 27 C 2.480744 1.524862 7.269849 8.178338 7.509286 28 H 6.736960 6.376482 6.255776 6.407077 5.946198 29 H 3.920706 2.463524 6.524600 7.343663 6.390625 30 H 3.891620 4.646445 2.555375 3.093378 2.974332 31 H 2.171862 3.396642 7.649204 8.340687 8.256109 32 H 2.152536 2.747887 7.298838 8.217201 7.794007 33 H 2.831081 2.170553 7.382688 8.166493 7.618661 34 H 1.092237 3.339093 5.448958 6.007026 6.162591 35 H 1.084902 3.439514 5.284229 6.039658 6.061349 36 H 5.919904 4.869673 7.220675 7.743740 6.914547 37 H 5.926264 6.271801 4.011649 3.956306 3.959848 38 H 3.438459 2.188905 8.286100 9.236259 8.472426 39 O 4.737050 5.320703 2.850551 4.088428 3.222961 40 H 5.660859 6.251809 3.055953 4.182180 3.373356 41 O 4.815496 6.517335 2.764422 3.117271 4.029067 42 H 4.474990 6.442668 3.634892 3.957490 4.889064 16 17 18 19 20 16 C 0.000000 17 C 2.401108 0.000000 18 C 1.388615 1.388673 0.000000 19 H 2.142828 3.856547 3.386032 0.000000 20 H 3.852850 2.138581 3.381853 4.279737 0.000000 21 H 1.083246 3.383429 2.145261 2.465664 4.936086 22 H 3.384497 1.083142 2.147074 4.939678 2.459113 23 H 2.148140 2.147418 1.083057 4.280596 4.275676 24 H 8.764498 7.773338 8.767956 8.037655 5.945866 25 H 8.518703 7.391187 8.365686 8.130294 5.836523 26 C 8.893464 8.610493 9.269949 7.711070 7.112392 27 C 9.151659 8.555909 9.321133 8.294940 7.066756 28 H 6.265363 5.792646 5.952978 6.946613 6.162101 29 H 7.947545 7.072575 7.820444 7.733935 6.024701 30 H 3.848839 3.754257 4.131069 3.472024 3.274866 31 H 9.457199 9.381580 9.932020 8.169680 8.009361 32 H 9.403113 9.033188 9.770134 8.148943 7.363424 33 H 9.042018 8.547935 9.214373 8.281749 7.281083 34 H 7.085946 7.218360 7.629446 5.843798 6.121645 35 H 7.296568 7.313878 7.858617 5.843920 5.880698 36 H 7.954820 7.147324 7.665706 8.232459 6.775648 37 H 3.859970 3.865547 3.808993 4.490436 4.489638 38 H 10.211201 9.522255 10.340149 9.361050 7.958036 39 O 5.230440 4.582818 5.435090 4.391840 2.825541 40 H 5.247484 4.625928 5.435141 4.493611 3.048279 41 O 4.490581 5.167817 5.357501 2.701543 4.356155 42 H 5.335717 6.061326 6.249298 3.414557 5.140034 21 22 23 24 25 21 H 0.000000 22 H 4.280485 0.000000 23 H 2.473773 2.475429 0.000000 24 H 9.687839 8.035814 9.689791 0.000000 25 H 9.422586 7.533093 9.171071 1.746243 0.000000 26 C 9.617626 9.143249 10.227648 2.695546 3.423564 27 C 9.932652 8.931965 10.205487 2.140829 2.220994 28 H 6.709769 5.901071 6.178145 7.352614 5.985959 29 H 8.724686 7.254854 8.513236 3.503174 1.990306 30 H 4.618991 4.474848 5.031337 5.277407 4.912449 31 H 10.096796 9.966380 10.874931 3.739026 4.314269 32 H 10.169423 9.549289 10.764648 2.566600 3.780889 33 H 9.759377 8.926314 10.038205 3.057607 2.550903 34 H 7.692717 7.905488 8.565346 3.953584 4.181706 35 H 7.991084 8.015916 8.886964 3.558331 4.462954 36 H 8.577744 7.196073 8.090665 5.887512 4.282023 37 H 4.336460 4.342525 4.251688 7.093963 6.206620 38 H 11.008227 9.842039 11.216485 2.464388 2.643718 39 O 6.176019 5.176508 6.481860 5.113990 5.826657 40 H 6.163992 5.200470 6.446579 5.995928 6.725621 41 O 5.083322 6.122300 6.406133 6.575381 7.221795 42 H 5.864228 7.007621 7.295719 6.465633 7.255537 26 27 28 29 30 26 C 0.000000 27 C 1.531276 0.000000 28 H 7.486057 6.814550 0.000000 29 H 3.986559 2.836759 4.258998 0.000000 30 H 5.249544 5.346787 4.268013 4.285282 0.000000 31 H 1.090004 2.188911 7.876323 4.573511 5.850118 32 H 1.092395 2.149122 8.408612 4.769934 5.902430 33 H 2.161589 1.094056 6.096233 2.317935 5.194400 34 H 2.194137 2.991483 6.198851 3.931237 3.575449 35 H 2.209456 3.406177 7.503208 4.926299 4.147770 36 H 6.190449 5.144216 2.477994 2.424309 4.922410 37 H 7.094006 6.873029 2.484992 4.928974 2.439165 38 H 2.181173 1.090650 7.641274 3.498461 6.413993 39 O 5.919746 6.387194 7.936041 6.557251 3.986896 40 H 6.842994 7.336330 8.615367 7.467397 4.691546 41 O 6.247388 7.117174 8.141795 7.430507 3.908679 42 H 5.835335 6.871020 8.554552 7.521810 4.341182 31 32 33 34 35 31 H 0.000000 32 H 1.758514 0.000000 33 H 2.459300 3.046994 0.000000 34 H 2.415962 3.044262 2.942794 0.000000 35 H 2.739391 2.397887 3.882025 1.748587 0.000000 36 H 6.586469 7.085052 4.366739 5.590372 6.892235 37 H 7.558268 7.913223 6.397579 5.378499 6.385129 38 H 2.615224 2.433193 1.760947 3.995552 4.255600 39 O 6.794071 5.845806 6.914353 5.241895 4.247896 40 H 7.702323 6.720470 7.874214 6.143087 5.105865 41 O 6.781228 6.372182 7.428659 4.872831 4.104249 42 H 6.274990 5.904973 7.221071 4.549397 3.631571 36 37 38 39 40 36 H 0.000000 37 H 4.282164 0.000000 38 H 5.746633 7.884491 0.000000 39 O 8.067363 6.163177 7.214023 0.000000 40 H 8.891202 6.728369 8.144327 0.960105 0.000000 41 O 8.689181 5.981723 8.075550 2.693785 2.877842 42 H 8.929593 6.504027 7.791199 3.179061 3.457840 41 42 41 O 0.000000 42 H 0.959471 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3745069 0.2020795 0.1477715 Leave Link 202 at Thu Mar 1 22:09:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2020.7511581221 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030857038 Hartrees. Nuclear repulsion after empirical dispersion term = 2020.7480724182 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3526 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 392.750 Ang**2 GePol: Cavity volume = 495.783 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152219087 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2020.7328505096 Hartrees. Leave Link 301 at Thu Mar 1 22:09:20 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44304 LenP2D= 95643. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:09:23 2018, MaxMem= 3087007744 cpu: 33.4 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:09:24 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000014 0.000020 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45825875752 Leave Link 401 at Thu Mar 1 22:09:32 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3364. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2149 1660. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 5.46D-14 for 1200 1152. E= -1478.99595844662 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99595844662 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.716 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.68D-03 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1478.99599170173 Delta-E= -0.000033255110 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99599170173 IErMin= 2 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 3.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-02 0.101D+01 Coeff: -0.856D-02 0.101D+01 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=3.67D-04 DE=-3.33D-05 OVMax= 6.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.07D+00 E= -1478.99599274181 Delta-E= -0.000001040074 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99599274181 IErMin= 3 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.539D+00 0.512D+00 Coeff: -0.504D-01 0.539D+00 0.512D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.96D-04 DE=-1.04D-06 OVMax= 2.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 9.38D-01 E= -1478.99599391607 Delta-E= -0.000001174267 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99599391607 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.289D-01 0.177D+00 0.806D+00 Coeff: -0.124D-01 0.289D-01 0.177D+00 0.806D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=6.22D-05 DE=-1.17D-06 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.12D+00 1.06D+00 9.66D-01 E= -1478.99599399260 Delta-E= -0.000000076523 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99599399260 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04-0.429D-01 0.119D-01 0.294D+00 0.737D+00 Coeff: -0.122D-04-0.429D-01 0.119D-01 0.294D+00 0.737D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=1.86D-05 DE=-7.65D-08 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.12D+00 1.10D+00 1.05D+00 9.26D-01 E= -1478.99599400117 Delta-E= -0.000000008573 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99599400117 IErMin= 6 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 7.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.215D-01-0.145D-01 0.425D-01 0.312D+00 0.680D+00 Coeff: 0.126D-02-0.215D-01-0.145D-01 0.425D-01 0.312D+00 0.680D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=7.00D-06 DE=-8.57D-09 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.01D-08 CP: 1.00D+00 1.12D+00 1.11D+00 1.06D+00 9.98D-01 CP: 9.04D-01 E= -1478.99599400235 Delta-E= -0.000000001186 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99599400235 IErMin= 7 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.241D-02-0.709D-02-0.210D-01 0.304D-01 0.267D+00 Coeff-Com: 0.733D+00 Coeff: 0.439D-03-0.241D-02-0.709D-02-0.210D-01 0.304D-01 0.267D+00 Coeff: 0.733D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=1.77D-06 DE=-1.19D-09 OVMax= 4.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.12D+00 1.11D+00 1.07D+00 1.02D+00 CP: 1.01D+00 9.22D-01 E= -1478.99599400239 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99599400239 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-04 0.147D-02-0.132D-02-0.142D-01-0.215D-01 0.376D-01 Coeff-Com: 0.309D+00 0.689D+00 Coeff: 0.524D-04 0.147D-02-0.132D-02-0.142D-01-0.215D-01 0.376D-01 Coeff: 0.309D+00 0.689D+00 Gap= 0.290 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=5.38D-07 DE=-3.96D-11 OVMax= 1.78D-06 Error on total polarization charges = 0.00913 SCF Done: E(RM062X) = -1478.99599400 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0037 KE= 1.473585204624D+03 PE=-7.521144753699D+03 EE= 2.547830704562D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Thu Mar 1 22:25:21 2018, MaxMem= 3087007744 cpu: 11331.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:25:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45065389D+02 Leave Link 801 at Thu Mar 1 22:25:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:25:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:25:22 2018, MaxMem= 3087007744 cpu: 4.4 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:25:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:25:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44304 LenP2D= 95643. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Thu Mar 1 22:25:44 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:25:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:30:22 2018, MaxMem= 3087007744 cpu: 3317.9 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.86931616D+00-5.77301096D-01 9.04042227D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007774650 0.001071878 -0.001466459 2 6 -0.001352477 -0.000009007 -0.000291443 3 6 -0.000971419 0.000112258 -0.000935104 4 6 -0.000737741 -0.000255693 0.000707142 5 6 -0.000004728 0.000043186 -0.000948653 6 6 0.000116410 -0.000259075 0.000694459 7 6 0.000539037 -0.000116867 -0.000078365 8 8 0.003423814 0.001196955 0.001137084 9 14 0.004029131 0.000119245 0.001125397 10 1 0.000022689 0.000154269 -0.000006931 11 6 -0.001125333 0.000224087 -0.001003639 12 6 -0.002234112 0.000305252 0.000008472 13 6 0.001051865 -0.000242485 0.000099353 14 6 0.000756567 -0.000242381 -0.000312302 15 6 0.000666886 -0.000092065 0.000126266 16 6 0.000143919 -0.000075702 -0.000578069 17 6 0.000035337 0.000039853 -0.000146296 18 6 -0.000205718 0.000038577 -0.000495261 19 1 0.000089837 -0.000030270 -0.000029228 20 1 0.000075718 -0.000010465 0.000037645 21 1 -0.000003070 -0.000005421 -0.000070889 22 1 -0.000019415 0.000009947 -0.000006827 23 1 -0.000054677 0.000010418 -0.000057560 24 1 -0.000181385 -0.000037830 -0.000039475 25 1 -0.000224409 0.000102977 -0.000035543 26 6 -0.000570828 -0.000116676 0.000533389 27 6 -0.001423673 0.000511899 0.001109409 28 1 0.000107289 -0.000011632 -0.000008992 29 1 -0.000109234 0.000025345 -0.000121803 30 1 -0.000104868 -0.000032627 0.000147147 31 1 -0.000033109 -0.000012339 0.000110499 32 1 0.000035181 -0.000060656 0.000028975 33 1 -0.000163806 0.000069597 0.000114546 34 1 -0.000177973 0.000017866 -0.000118068 35 1 -0.000010859 0.000001220 -0.000178994 36 1 0.000030187 0.000012173 -0.000137103 37 1 0.000038786 -0.000033961 0.000106589 38 1 -0.000089911 0.000037829 0.000147612 39 8 0.002134047 -0.000545241 0.000084920 40 1 0.000146474 -0.000014836 0.000011954 41 8 0.003879066 -0.001929546 0.000808132 42 1 0.000251154 0.000029944 -0.000071985 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774650 RMS 0.001060625 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:30:22 2018, MaxMem= 3087007744 cpu: 0.4 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 300 Point Number: 98 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.670514 -0.280316 -1.152440 2 6 1.697419 -0.438294 0.674086 3 6 2.911909 -0.526372 1.365750 4 6 0.517598 -0.481398 1.415071 5 6 2.935744 -0.632467 2.749564 6 6 0.544364 -0.571789 2.798373 7 6 1.751844 -0.643743 3.472850 8 8 -0.374423 -0.436864 -1.220198 9 14 -1.746468 0.372484 -1.364747 10 1 1.296474 0.968375 -1.638377 11 6 1.621715 -1.866516 -2.082779 12 6 3.496677 -0.071644 -1.552518 13 6 -2.477565 0.939104 0.271290 14 6 -3.450414 0.207603 0.959377 15 6 -1.977395 2.090122 0.888473 16 6 -3.891161 0.598128 2.219018 17 6 -2.411514 2.487738 2.145984 18 6 -3.367053 1.736343 2.817373 19 1 -3.868284 -0.681158 0.500119 20 1 -1.225818 2.683118 0.376950 21 1 -4.644156 0.014622 2.734714 22 1 -2.002961 3.380538 2.603358 23 1 -3.705637 2.040319 3.800211 24 1 3.498914 0.492135 -2.491817 25 1 4.059645 0.526314 -0.838403 26 6 2.996085 -2.148540 -2.691720 27 6 4.055868 -1.464082 -1.823860 28 1 1.773368 -0.713449 4.553038 29 1 3.856326 -0.518660 0.843266 30 1 -0.427923 -0.448672 0.906102 31 1 3.168854 -3.220980 -2.781904 32 1 3.037405 -1.725793 -3.698151 33 1 4.185099 -2.020958 -0.891044 34 1 1.335427 -2.607466 -1.333103 35 1 0.813901 -1.821731 -2.805580 36 1 3.887552 -0.700322 3.260557 37 1 -0.392275 -0.584149 3.341241 38 1 5.024555 -1.435957 -2.324231 39 8 -1.458836 1.727110 -2.271716 40 1 -2.228984 2.264678 -2.470956 41 8 -2.989190 -0.478268 -2.046323 42 1 -2.752495 -1.146062 -2.693325 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 10.91981 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. Point Number 99 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:30:22 2018, MaxMem= 3087007744 cpu: 2.4 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.665067 -0.279564 -1.153460 2 6 0 1.694974 -0.438313 0.673563 3 6 0 2.910155 -0.526164 1.364063 4 6 0 0.516267 -0.481870 1.416352 5 6 0 2.935736 -0.632386 2.747852 6 6 0 0.544576 -0.572264 2.799629 7 6 0 1.752820 -0.643955 3.472710 8 8 0 -0.369791 -0.435251 -1.218656 9 14 0 -1.743348 0.372584 -1.363876 10 1 0 1.296962 0.971656 -1.638496 11 6 0 1.619677 -1.866110 -2.084584 12 6 0 3.492627 -0.071087 -1.552512 13 6 0 -2.475658 0.938670 0.271468 14 6 0 -3.449037 0.207164 0.958807 15 6 0 -1.976183 2.089957 0.888702 16 6 0 -3.890897 0.597988 2.217967 17 6 0 -2.411448 2.487810 2.145719 18 6 0 -3.367426 1.736411 2.816471 19 1 0 -3.866338 -0.681817 0.499478 20 1 0 -1.224173 2.682900 0.377759 21 1 0 -4.644222 0.014498 2.733181 22 1 0 -2.003379 3.380756 2.603215 23 1 0 -3.706825 2.040546 3.798975 24 1 0 3.494985 0.491335 -2.492690 25 1 0 4.054833 0.528564 -0.839154 26 6 0 2.995042 -2.148749 -2.690752 27 6 0 4.053287 -1.463148 -1.821863 28 1 0 1.775682 -0.713701 4.552868 29 1 0 3.853995 -0.518103 0.840629 30 1 0 -0.430201 -0.449388 0.909264 31 1 0 3.168137 -3.221268 -2.779519 32 1 0 3.038140 -1.727090 -3.697565 33 1 0 4.181571 -2.019446 -0.888570 34 1 0 1.331580 -2.607096 -1.335610 35 1 0 0.813615 -1.821706 -2.809456 36 1 0 3.888224 -0.700053 3.257615 37 1 0 -0.391455 -0.584892 3.343549 38 1 0 5.022608 -1.435136 -2.321066 39 8 0 -1.455929 1.726372 -2.271604 40 1 0 -2.225809 2.264382 -2.470700 41 8 0 -2.983926 -0.480873 -2.045214 42 1 0 -2.746961 -1.145759 -2.695103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834151 0.000000 3 C 2.819393 1.400418 0.000000 4 C 2.822164 1.393910 2.394869 0.000000 5 C 4.118170 2.424836 1.388096 2.765751 0.000000 6 C 4.119234 2.421057 2.767479 1.386516 2.392476 7 C 4.641329 2.807287 2.408255 2.404983 1.387387 8 O 2.041846 2.800670 4.175732 2.780385 5.167065 9 Si 3.476617 4.078084 5.468499 3.683153 6.309524 10 H 1.391515 2.737160 3.723065 3.471934 4.949604 11 C 1.840157 3.106710 3.918411 3.923033 5.158151 12 C 1.882201 2.884757 3.008783 4.223934 4.372450 13 C 4.545340 4.410435 5.687396 3.504327 6.154988 14 C 5.554516 5.192192 6.414150 4.050648 6.683626 15 C 4.800392 4.462715 5.562945 3.620085 5.915618 16 C 6.557848 5.887365 6.946019 4.607795 6.956833 17 C 5.929665 5.252823 6.165589 4.233497 6.220175 18 C 6.719413 5.911800 6.829111 4.686595 6.733927 19 H 5.787094 5.569362 6.833197 4.481948 7.164206 20 H 4.412317 4.283794 5.325745 3.758135 5.823514 21 H 7.416170 6.680754 7.696454 5.348931 7.607525 22 H 6.400629 5.655675 6.398620 4.762052 6.365618 23 H 7.665948 6.715086 7.503414 5.465709 7.236922 24 H 2.395083 3.758915 4.031361 5.010041 5.388766 25 H 2.542211 2.965147 2.697574 4.316218 3.932785 26 C 2.761512 3.991789 4.368238 5.078496 5.646352 27 C 2.747949 3.583166 3.512095 4.894840 4.777173 28 H 5.723888 3.889905 3.389790 3.387861 2.147189 29 H 2.970639 2.166945 1.079297 3.387211 2.119849 30 H 2.945135 2.138234 3.372048 1.074241 3.839717 31 H 3.681971 4.673203 4.949688 5.669397 6.108040 32 H 3.233130 4.750979 5.203717 5.836314 6.538521 33 H 3.070854 3.335176 2.986761 4.594699 4.086515 34 H 2.358346 2.978666 3.756382 3.571361 4.811181 35 H 2.417746 3.849934 4.846872 4.443089 6.066429 36 H 4.957502 3.399438 2.138317 3.848110 1.082437 37 H 4.954352 3.391680 3.849992 2.132758 3.380431 38 H 3.737877 4.586349 4.343830 5.931620 5.540160 39 O 3.874874 4.825771 6.111848 4.729367 7.074278 40 H 4.831739 5.706443 6.990756 5.492728 7.890887 41 O 4.738026 5.411624 6.809215 4.922783 7.618323 42 H 4.753204 5.619536 6.990256 5.290886 7.885580 6 7 8 9 10 6 C 0.000000 7 C 1.384930 0.000000 8 O 4.123282 5.153440 0.000000 9 Si 4.843770 6.053850 1.600108 0.000000 10 H 4.758858 5.379817 2.221198 3.110915 0.000000 11 C 5.165793 5.691652 2.599071 4.103792 2.890684 12 C 5.280465 5.348641 3.893886 5.258124 2.432211 13 C 4.218570 5.534679 2.922807 1.879117 4.228677 14 C 4.465992 5.839814 3.825677 2.886451 5.463968 15 C 4.134403 5.296870 3.660345 2.842128 4.283784 16 C 4.623986 5.913404 5.027539 4.182389 6.475015 17 C 4.304618 5.376801 4.902211 4.151843 5.511018 18 C 4.542469 5.684515 5.475781 4.687532 6.495237 19 H 4.975828 6.357395 3.903667 3.015117 5.827913 20 H 4.426062 5.432235 3.605741 2.939455 3.653733 21 H 5.222292 6.473222 5.838668 5.032809 7.438103 22 H 4.707125 5.573450 5.642448 4.985432 5.889663 23 H 5.089193 6.092677 6.514752 5.769954 7.466358 24 H 6.151813 6.317438 4.173514 5.359894 2.406587 25 H 5.174405 5.026553 4.544255 5.823964 2.905362 26 C 6.215655 6.464966 4.052807 5.529020 3.705084 27 C 5.870512 5.830586 4.580835 6.097593 3.682285 28 H 2.146968 1.082649 6.163690 6.969321 6.434484 29 H 3.846150 3.370256 4.699775 6.081399 3.860552 30 H 2.130439 3.372638 2.128824 2.750846 3.390212 31 H 6.710230 6.909127 4.766039 6.248400 4.731157 32 H 7.054432 7.364650 4.407702 5.719909 3.815062 33 H 5.378185 5.177988 4.830478 6.407213 4.222564 34 H 4.675481 5.210692 2.761385 4.281876 3.591713 35 H 5.752854 6.460249 2.419371 3.666425 3.067189 36 H 3.377287 2.146943 6.183673 7.363649 5.786290 37 H 1.082664 2.148973 4.564709 4.990413 5.485833 38 H 6.857028 6.699650 5.594018 7.068396 4.487648 39 O 5.916347 6.993687 2.638372 1.655090 2.923839 40 H 6.595299 7.720883 3.507198 2.244266 3.843647 41 O 5.994263 7.273984 2.742077 1.652769 4.538862 42 H 6.430801 7.651259 2.887154 2.254944 4.685422 11 12 13 14 15 11 C 0.000000 12 C 2.648236 0.000000 13 C 5.494501 6.321941 0.000000 14 C 6.265186 7.387209 1.398215 0.000000 15 C 6.117279 6.366908 1.398540 2.391469 0.000000 16 C 7.412837 8.317488 2.430602 1.390492 2.767498 17 C 7.287116 7.421791 2.432443 2.772490 1.388465 18 C 7.865729 8.331590 2.812238 2.407524 2.403507 19 H 6.178696 7.664073 2.147547 1.084164 3.377412 20 H 5.902890 5.792978 2.149383 3.378891 1.085432 21 H 8.123052 9.196891 3.408342 2.148019 3.850722 22 H 7.914013 7.706580 3.409381 3.855605 2.146266 23 H 8.845895 9.215721 3.895281 3.390324 3.386333 24 H 3.039881 1.095563 6.594639 7.759706 6.627450 25 H 3.635319 1.088363 6.636940 7.722955 6.465028 26 C 1.529364 2.420715 6.945175 7.771472 7.449309 27 C 2.480697 1.524705 7.264839 8.173551 7.505080 28 H 6.738557 6.374677 6.255766 6.408038 5.946688 29 H 3.919971 2.461206 6.520018 7.339909 6.387117 30 H 3.895154 4.646723 2.552916 3.089804 2.973004 31 H 2.171893 3.396246 7.646308 8.337640 8.254029 32 H 2.152457 2.747755 7.298045 8.216241 7.794044 33 H 2.831477 2.170614 7.376641 8.160684 7.613397 34 H 1.092255 3.338939 5.445201 6.003225 6.160451 35 H 1.084965 3.438268 5.284987 6.040392 6.063040 36 H 5.919889 4.867177 7.218136 7.742285 6.912827 37 H 5.928810 6.270686 4.012833 3.957670 3.961370 38 H 3.438255 2.189097 8.281314 9.231657 8.468291 39 O 4.732891 5.313771 2.850883 4.088524 3.223413 40 H 5.656661 6.244838 3.056047 4.182100 3.373177 41 O 4.807660 6.508181 2.764137 3.116708 4.028967 42 H 4.467569 6.433732 3.635793 3.959088 4.889542 16 17 18 19 20 16 C 0.000000 17 C 2.401128 0.000000 18 C 1.388609 1.388669 0.000000 19 H 2.142828 3.856599 3.386030 0.000000 20 H 3.852874 2.138543 3.381818 4.279856 0.000000 21 H 1.083238 3.383439 2.145258 2.465642 4.936103 22 H 3.384514 1.083132 2.147085 4.939720 2.459029 23 H 2.148125 2.147394 1.083053 4.280583 4.275617 24 H 8.760875 7.770889 8.765278 8.032337 5.942465 25 H 8.513838 7.386536 8.361364 8.124155 5.830090 26 C 8.891358 8.609255 9.268494 7.707658 7.110722 27 C 9.147599 8.552461 9.317634 8.289726 7.062552 28 H 6.267568 5.794489 5.955643 6.947185 6.161783 29 H 7.945192 7.070683 7.818933 7.729601 6.020670 30 H 3.845273 3.752505 4.128250 3.468283 3.274769 31 H 9.454711 9.379943 9.930120 8.166056 8.007496 32 H 9.402716 9.033680 9.770352 8.147366 7.363667 33 H 9.036939 8.543429 9.209840 8.275552 7.275831 34 H 7.083413 7.217201 7.628007 5.838886 6.119768 35 H 7.298106 7.316197 7.860812 5.843830 5.882380 36 H 7.954905 7.147354 7.666514 8.230485 6.773076 37 H 3.861637 3.867385 3.810861 4.491430 4.490857 38 H 10.207203 9.518764 10.336618 9.356084 7.953876 39 O 5.230542 4.583182 5.435295 4.391849 2.826266 40 H 5.247189 4.625550 5.434724 4.493705 3.048303 41 O 4.490129 5.167662 5.357183 2.700831 4.356258 42 H 5.337369 6.062092 6.250547 3.416664 5.140038 21 22 23 24 25 21 H 0.000000 22 H 4.280495 0.000000 23 H 2.473763 2.475426 0.000000 24 H 9.684204 8.034241 9.687682 0.000000 25 H 9.418035 7.529066 9.167424 1.746138 0.000000 26 C 9.615458 9.142523 10.226523 2.694293 3.423387 27 C 9.928672 8.929050 10.202403 2.140493 2.220954 28 H 6.712429 5.903137 6.181595 7.351735 5.984283 29 H 8.722678 7.253733 8.512608 3.501267 1.989351 30 H 4.615175 4.473741 5.028565 5.278763 4.912116 31 H 10.094206 9.965196 10.873288 3.737983 4.314219 32 H 10.168889 9.550227 10.765117 2.565509 3.780496 33 H 9.754415 8.922351 10.034112 3.057551 2.551639 34 H 7.690125 7.905104 8.564465 3.952142 4.182695 35 H 7.992525 8.018609 8.889474 3.555312 4.462214 36 H 8.578360 7.196682 8.092511 5.885580 4.280278 37 H 4.337954 4.344279 4.253471 7.093967 6.205180 38 H 11.004292 9.838996 11.213307 2.464625 2.643628 39 O 6.176050 5.176925 6.482065 5.107421 5.818518 40 H 6.163690 5.200037 6.446111 5.989296 6.717251 41 O 5.082818 6.122218 6.405832 6.566713 7.212328 42 H 5.866180 7.008169 7.297050 6.456233 7.246537 26 27 28 29 30 26 C 0.000000 27 C 1.531306 0.000000 28 H 7.484399 6.810753 0.000000 29 H 3.983398 2.832259 4.258915 0.000000 30 H 5.251689 5.346815 4.267509 4.285297 0.000000 31 H 1.090018 2.188968 7.873419 4.569789 5.851366 32 H 1.092395 2.149056 8.407758 4.766809 5.906334 33 H 2.161580 1.094057 6.091183 2.313323 5.192853 34 H 2.193991 2.992114 6.201318 3.932237 3.577574 35 H 2.208998 3.405786 7.507134 4.926096 4.154421 36 H 6.187048 5.139130 2.478044 2.424067 4.922030 37 H 7.094138 6.870847 2.485061 4.928784 2.438361 38 H 2.181039 1.090674 7.636357 3.493268 6.414035 39 O 5.916367 6.381753 7.935407 6.551256 3.987978 40 H 6.839696 7.330929 8.614605 7.461310 4.691792 41 O 6.240721 7.108946 8.138966 7.422038 3.905310 42 H 5.828946 6.863429 8.554184 7.514518 4.340942 31 32 33 34 35 31 H 0.000000 32 H 1.758486 0.000000 33 H 2.459088 3.046860 0.000000 34 H 2.415580 3.043943 2.944083 0.000000 35 H 2.739242 2.397124 3.882271 1.748527 0.000000 36 H 6.581948 7.081806 4.360929 5.592045 6.893525 37 H 7.557323 7.914797 6.393851 5.380770 6.390726 38 H 2.615245 2.432714 1.760911 3.996035 4.254830 39 O 6.791105 5.844350 6.908353 5.236910 4.246054 40 H 7.699505 6.719093 7.868216 6.137975 5.103819 41 O 6.774722 6.367779 7.419527 4.862916 4.099173 42 H 6.269231 5.900023 7.213283 4.540729 3.625973 36 37 38 39 40 36 H 0.000000 37 H 4.282091 0.000000 38 H 5.740109 7.881805 0.000000 39 O 8.063485 6.164819 7.208954 0.000000 40 H 8.887231 6.729689 8.139310 0.960109 0.000000 41 O 8.683000 5.980844 8.067918 2.694059 2.879619 42 H 8.925200 6.506021 7.783948 3.177302 3.457024 41 42 41 O 0.000000 42 H 0.959470 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3747078 0.2022992 0.1479212 Leave Link 202 at Thu Mar 1 22:30:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2021.4429657227 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030865771 Hartrees. Nuclear repulsion after empirical dispersion term = 2021.4398791456 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3523 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.62% GePol: Cavity surface area = 392.670 Ang**2 GePol: Cavity volume = 495.654 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152191344 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2021.4246600112 Hartrees. Leave Link 301 at Thu Mar 1 22:30:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44316 LenP2D= 95670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:30:26 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:30:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000014 0.000020 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45821107657 Leave Link 401 at Thu Mar 1 22:30:34 2018, MaxMem= 3087007744 cpu: 96.6 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1964 1715. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 9.32D-14 for 1217 1152. E= -1478.99626117503 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99626117503 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.716 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.71D-03 OVMax= 1.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 E= -1478.99629466756 Delta-E= -0.000033492534 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99629466756 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.101D+01 Coeff: -0.702D-02 0.101D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=3.63D-04 DE=-3.35D-05 OVMax= 6.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.07D+00 E= -1478.99629570324 Delta-E= -0.000001035676 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99629570324 IErMin= 3 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.539D+00 0.511D+00 Coeff: -0.503D-01 0.539D+00 0.511D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.95D-04 DE=-1.04D-06 OVMax= 2.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.13D+00 9.34D-01 E= -1478.99629690579 Delta-E= -0.000001202546 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99629690579 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.294D-01 0.176D+00 0.807D+00 Coeff: -0.125D-01 0.294D-01 0.176D+00 0.807D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=6.17D-05 DE=-1.20D-06 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-07 CP: 1.00D+00 1.12D+00 1.05D+00 9.68D-01 E= -1478.99629698254 Delta-E= -0.000000076753 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99629698254 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-04-0.426D-01 0.113D-01 0.293D+00 0.738D+00 Coeff: -0.325D-04-0.426D-01 0.113D-01 0.293D+00 0.738D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.84D-05 DE=-7.68D-08 OVMax= 3.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.12D+00 1.09D+00 1.05D+00 9.28D-01 E= -1478.99629699091 Delta-E= -0.000000008375 Rises=F Damp=F DIIS: error= 7.37D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99629699091 IErMin= 6 ErrMin= 7.37D-07 ErrMax= 7.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 7.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.213D-01-0.145D-01 0.419D-01 0.312D+00 0.681D+00 Coeff: 0.125D-02-0.213D-01-0.145D-01 0.419D-01 0.312D+00 0.681D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=7.16D-06 DE=-8.37D-09 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.12D+00 1.10D+00 1.07D+00 1.00D+00 CP: 9.02D-01 E= -1478.99629699205 Delta-E= -0.000000001136 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99629699205 IErMin= 7 ErrMin= 3.14D-07 ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.238D-02-0.701D-02-0.210D-01 0.302D-01 0.266D+00 Coeff-Com: 0.734D+00 Coeff: 0.436D-03-0.238D-02-0.701D-02-0.210D-01 0.302D-01 0.266D+00 Coeff: 0.734D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=1.75D-06 DE=-1.14D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.12D+00 1.10D+00 1.07D+00 1.02D+00 CP: 1.01D+00 9.20D-01 E= -1478.99629699216 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99629699216 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-04 0.145D-02-0.129D-02-0.140D-01-0.214D-01 0.372D-01 Coeff-Com: 0.307D+00 0.691D+00 Coeff: 0.521D-04 0.145D-02-0.129D-02-0.140D-01-0.214D-01 0.372D-01 Coeff: 0.307D+00 0.691D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=5.30D-07 DE=-1.06D-10 OVMax= 1.78D-06 Error on total polarization charges = 0.00914 SCF Done: E(RM062X) = -1478.99629699 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0037 KE= 1.473585210080D+03 PE=-7.522513180587D+03 EE= 2.548507013504D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Thu Mar 1 22:46:21 2018, MaxMem= 3087007744 cpu: 11302.6 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 22:46:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44972987D+02 Leave Link 801 at Thu Mar 1 22:46:22 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Thu Mar 1 22:46:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 22:46:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Thu Mar 1 22:46:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Thu Mar 1 22:46:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44316 LenP2D= 95670. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Thu Mar 1 22:46:44 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 1 22:46:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Mar 1 22:51:22 2018, MaxMem= 3087007744 cpu: 3327.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.82280567D+00-5.67332092D-01 8.91308935D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007755495 0.001086486 -0.001446785 2 6 -0.001346934 -0.000012289 -0.000285799 3 6 -0.000969055 0.000116829 -0.000928687 4 6 -0.000734553 -0.000266166 0.000708355 5 6 -0.000003182 0.000046817 -0.000944438 6 6 0.000118681 -0.000266514 0.000695303 7 6 0.000540682 -0.000117885 -0.000076892 8 8 0.003387081 0.001184431 0.001132043 9 14 0.004006666 0.000138743 0.001118611 10 1 0.000017972 0.000136032 0.000001401 11 6 -0.001129468 0.000222256 -0.000991913 12 6 -0.002237462 0.000311619 -0.000002853 13 6 0.001057466 -0.000237572 0.000097825 14 6 0.000765177 -0.000243031 -0.000317091 15 6 0.000673279 -0.000089403 0.000127369 16 6 0.000148527 -0.000078624 -0.000584821 17 6 0.000037321 0.000039953 -0.000146902 18 6 -0.000206270 0.000037442 -0.000501355 19 1 0.000090876 -0.000030350 -0.000029886 20 1 0.000076404 -0.000010149 0.000037993 21 1 -0.000002703 -0.000005825 -0.000071720 22 1 -0.000019496 0.000009943 -0.000006655 23 1 -0.000055211 0.000010329 -0.000058278 24 1 -0.000182982 -0.000037399 -0.000040504 25 1 -0.000224927 0.000104251 -0.000036385 26 6 -0.000583275 -0.000115702 0.000535904 27 6 -0.001431869 0.000521100 0.001098207 28 1 0.000107502 -0.000011650 -0.000008785 29 1 -0.000109016 0.000026550 -0.000121427 30 1 -0.000104800 -0.000034340 0.000146762 31 1 -0.000033804 -0.000012244 0.000111308 32 1 0.000033745 -0.000061040 0.000028802 33 1 -0.000163894 0.000070505 0.000114189 34 1 -0.000178442 0.000016514 -0.000117048 35 1 -0.000012768 0.000001812 -0.000178465 36 1 0.000030396 0.000012904 -0.000136753 37 1 0.000038995 -0.000034964 0.000106827 38 1 -0.000090702 0.000038615 0.000146018 39 8 0.002150538 -0.000544919 0.000079973 40 1 0.000148893 -0.000013212 0.000012001 41 8 0.003892423 -0.001936833 0.000809082 42 1 0.000253683 0.000026983 -0.000074529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007755495 RMS 0.001058541 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Thu Mar 1 22:51:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 300 Point Number: 99 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.665067 -0.279564 -1.153460 2 6 1.694974 -0.438313 0.673563 3 6 2.910155 -0.526164 1.364063 4 6 0.516267 -0.481870 1.416352 5 6 2.935736 -0.632386 2.747852 6 6 0.544576 -0.572264 2.799629 7 6 1.752820 -0.643955 3.472710 8 8 -0.369791 -0.435251 -1.218656 9 14 -1.743348 0.372584 -1.363876 10 1 1.296962 0.971656 -1.638496 11 6 1.619677 -1.866110 -2.084584 12 6 3.492627 -0.071087 -1.552512 13 6 -2.475658 0.938670 0.271468 14 6 -3.449037 0.207164 0.958807 15 6 -1.976183 2.089957 0.888702 16 6 -3.890897 0.597988 2.217967 17 6 -2.411448 2.487810 2.145719 18 6 -3.367426 1.736411 2.816471 19 1 -3.866338 -0.681817 0.499478 20 1 -1.224173 2.682900 0.377759 21 1 -4.644222 0.014498 2.733181 22 1 -2.003379 3.380756 2.603215 23 1 -3.706825 2.040546 3.798975 24 1 3.494985 0.491335 -2.492690 25 1 4.054833 0.528564 -0.839154 26 6 2.995042 -2.148749 -2.690752 27 6 4.053287 -1.463148 -1.821863 28 1 1.775682 -0.713701 4.552868 29 1 3.853995 -0.518103 0.840629 30 1 -0.430201 -0.449388 0.909264 31 1 3.168137 -3.221268 -2.779519 32 1 3.038140 -1.727090 -3.697565 33 1 4.181571 -2.019446 -0.888570 34 1 1.331580 -2.607096 -1.335610 35 1 0.813615 -1.821706 -2.809456 36 1 3.888224 -0.700053 3.257615 37 1 -0.391455 -0.584892 3.343549 38 1 5.022608 -1.435136 -2.321066 39 8 -1.455929 1.726372 -2.271604 40 1 -2.225809 2.264382 -2.470700 41 8 -2.983926 -0.480873 -2.045214 42 1 -2.746961 -1.145759 -2.695103 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.03132 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. Point Number100 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Thu Mar 1 22:51:23 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.659632 -0.278810 -1.154465 2 6 0 1.692537 -0.438338 0.673049 3 6 0 2.908402 -0.525948 1.362384 4 6 0 0.514938 -0.482362 1.417637 5 6 0 2.935733 -0.632298 2.746145 6 6 0 0.544794 -0.572754 2.800889 7 6 0 1.753801 -0.644170 3.472572 8 8 0 -0.365207 -0.433651 -1.217119 9 14 0 -1.740241 0.372698 -1.363008 10 1 0 1.297231 0.974757 -1.638540 11 6 0 1.617626 -1.865707 -2.086370 12 6 0 3.488563 -0.070511 -1.552528 13 6 0 -2.473737 0.938245 0.271643 14 6 0 -3.447643 0.206723 0.958228 15 6 0 -1.974957 2.089797 0.888933 16 6 0 -3.890624 0.597843 2.216902 17 6 0 -2.411379 2.487883 2.145454 18 6 0 -3.367801 1.736478 2.815557 19 1 0 -3.864365 -0.682478 0.498821 20 1 0 -1.222511 2.682688 0.378577 21 1 0 -4.644281 0.014366 2.731627 22 1 0 -2.003799 3.380975 2.603077 23 1 0 -3.708028 2.040773 3.797721 24 1 0 3.491020 0.490544 -2.493590 25 1 0 4.049997 0.530845 -0.839933 26 6 0 2.993976 -2.148958 -2.689777 27 6 0 4.050686 -1.462197 -1.819881 28 1 0 1.778006 -0.713954 4.552699 29 1 0 3.851663 -0.517519 0.837999 30 1 0 -0.432475 -0.450143 0.912427 31 1 0 3.167407 -3.221554 -2.777112 32 1 0 3.038845 -1.728402 -3.696975 33 1 0 4.178029 -2.017906 -0.886104 34 1 0 1.327712 -2.606748 -1.338121 35 1 0 0.813314 -1.821658 -2.813312 36 1 0 3.888901 -0.699768 3.254675 37 1 0 -0.390626 -0.585658 3.345865 38 1 0 5.020636 -1.434295 -2.317921 39 8 0 -1.452994 1.725632 -2.271499 40 1 0 -2.222578 2.264126 -2.470444 41 8 0 -2.978636 -0.483496 -2.044106 42 1 0 -2.741375 -1.145442 -2.696900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834759 0.000000 3 C 2.820467 1.400424 0.000000 4 C 2.822670 1.393947 2.394498 0.000000 5 C 4.119241 2.425054 1.388111 2.765440 0.000000 6 C 4.119963 2.421381 2.767333 1.386524 2.392307 7 C 4.642395 2.807748 2.408313 2.404936 1.387371 8 O 2.031717 2.794112 4.168797 2.778303 5.161698 9 Si 3.468009 4.072747 5.463076 3.680890 6.305544 10 H 1.391795 2.737983 3.722034 3.474968 4.949018 11 C 1.840775 3.107633 3.918540 3.925255 5.158673 12 C 1.883304 2.883436 3.006780 4.223026 4.370334 13 C 4.538695 4.406126 5.683397 3.501944 6.152409 14 C 5.548285 5.188340 6.410886 4.048203 6.681922 15 C 4.795416 4.459662 5.559989 3.618717 5.913874 16 C 6.552860 5.884627 6.944052 4.605936 6.956471 17 C 5.925975 5.250988 6.164126 4.232660 6.219965 18 C 6.715470 5.909922 6.827957 4.685413 6.734274 19 H 5.780212 5.564990 6.829394 4.479126 7.162005 20 H 4.407656 4.280773 5.322374 3.757116 5.821125 21 H 7.411274 6.678169 7.694789 5.347041 7.607561 22 H 6.397959 5.654650 6.397897 4.761794 6.365988 23 H 7.662661 6.713841 7.503070 5.464838 7.238140 24 H 2.395650 3.758319 4.030041 5.010120 5.387387 25 H 2.543288 2.964127 2.696340 4.315073 3.931214 26 C 2.763170 3.991060 4.365947 5.078781 5.643837 27 C 2.749604 3.581041 3.508302 4.893170 4.772887 28 H 5.724953 3.890367 3.389875 3.387858 2.147239 29 H 2.971850 2.166866 1.079256 3.386879 2.119700 30 H 2.945897 2.138484 3.371894 1.074182 3.839339 31 H 3.683220 4.671739 4.946595 5.668746 6.104449 32 H 3.235414 4.751202 5.201925 5.837978 6.536504 33 H 3.072262 3.332216 2.982212 4.591661 4.081231 34 H 2.358644 2.979917 3.757797 3.573209 4.813047 35 H 2.418348 3.852443 4.848164 4.447884 6.068509 36 H 4.958564 3.399581 2.138307 3.847804 1.082444 37 H 4.954865 3.391934 3.849851 2.132787 3.380311 38 H 3.739669 4.584112 4.339502 5.929746 5.534871 39 O 3.867039 4.821565 6.107086 4.728396 7.070892 40 H 4.823886 5.702016 6.985846 5.491300 7.887347 41 O 4.727249 5.404148 6.801705 4.918204 7.612385 42 H 4.743313 5.613922 6.984378 5.288919 7.881600 6 7 8 9 10 6 C 0.000000 7 C 1.384903 0.000000 8 O 4.122116 5.150506 0.000000 9 Si 4.842861 6.051874 1.600688 0.000000 10 H 4.761249 5.380785 2.219214 3.108798 0.000000 11 C 5.167978 5.693200 2.595767 4.099876 2.893344 12 C 5.279230 5.346973 3.885346 5.250975 2.429387 13 C 4.218025 5.533721 2.923083 1.878815 4.227332 14 C 4.465707 5.839603 3.826699 2.886331 5.463233 15 C 4.134477 5.296546 3.659855 2.841612 4.282366 16 C 4.624313 5.914291 5.028424 4.182176 6.474592 17 C 4.305352 5.377706 4.901946 4.151353 5.510168 18 C 4.543255 5.685944 5.476085 4.687137 6.494746 19 H 4.975162 6.356765 3.905185 3.015246 5.827248 20 H 4.425931 5.431318 3.604551 2.938914 3.651697 21 H 5.222643 6.474420 5.839845 5.032682 7.437895 22 H 4.708124 5.574708 5.641831 4.984879 5.888804 23 H 5.090254 6.094769 6.515048 5.769557 7.466053 24 H 6.151614 6.316691 4.165813 5.353334 2.403805 25 H 5.173004 5.025025 4.535035 5.815967 2.900440 26 C 6.215330 6.463510 4.049087 5.525565 3.706971 27 C 5.868041 5.827084 4.573984 6.091830 3.681459 28 H 2.146994 1.082649 6.161390 6.968103 6.435397 29 H 3.845956 3.370170 4.691752 6.075056 3.858141 30 H 2.129878 3.372209 2.130671 2.750440 3.395534 31 H 6.708826 6.906500 4.762913 6.245266 4.733173 32 H 7.055357 7.364055 4.406091 5.718539 3.818042 33 H 5.374271 5.173209 4.822906 6.400651 4.221514 34 H 4.677767 5.213064 2.757347 4.276687 3.594212 35 H 5.757701 6.464003 2.421426 3.665954 3.071514 36 H 3.377145 2.146910 6.177798 7.359376 5.784837 37 H 1.082670 2.148964 4.565586 4.991332 5.488903 38 H 6.854024 6.695246 5.587518 7.063040 4.486517 39 O 5.916322 6.992414 2.637708 1.654780 2.920306 40 H 6.594937 7.719405 3.506944 2.244229 3.839739 41 O 5.991369 7.270180 2.741606 1.652449 4.535860 42 H 6.430596 7.649854 2.888352 2.255280 4.682490 11 12 13 14 15 11 C 0.000000 12 C 2.647285 0.000000 13 C 5.491960 6.316187 0.000000 14 C 6.262706 7.381850 1.398218 0.000000 15 C 6.115970 6.362210 1.398535 2.391562 0.000000 16 C 7.411346 8.313105 2.430530 1.390492 2.767527 17 C 7.286629 7.418205 2.432372 2.772551 1.388445 18 C 7.865056 8.327971 2.812121 2.407529 2.403482 19 H 6.175392 7.658204 2.147603 1.084155 3.377508 20 H 5.901715 5.788220 2.149438 3.378995 1.085430 21 H 8.121530 9.192625 3.408275 2.147997 3.850743 22 H 7.914121 7.703756 3.409304 3.855657 2.146220 23 H 8.845660 9.212687 3.895159 3.390319 3.386293 24 H 3.037655 1.095621 6.589786 7.755039 6.623894 25 H 3.635036 1.088406 6.630286 7.717061 6.459054 26 C 1.529271 2.420308 6.942385 7.768630 7.447449 27 C 2.480648 1.524549 7.259800 8.168728 7.500847 28 H 6.740140 6.372898 6.255759 6.408999 5.947178 29 H 3.919243 2.458918 6.515420 7.336133 6.383588 30 H 3.898656 4.647006 2.550486 3.086229 2.971716 31 H 2.171927 3.395853 7.643386 8.334550 8.251924 32 H 2.152386 2.747636 7.297226 8.215239 7.794063 33 H 2.831865 2.170675 7.370563 8.154839 7.608102 34 H 1.092277 3.338825 5.441446 5.999404 6.158322 35 H 1.085036 3.437012 5.285709 6.041075 6.064697 36 H 5.919870 4.864713 7.215589 7.740818 6.911095 37 H 5.931338 6.269589 4.014035 3.959044 3.962913 38 H 3.438053 2.189288 8.276498 9.227017 8.464128 39 O 4.728710 5.306791 2.851222 4.088624 3.223879 40 H 5.652451 6.237807 3.056155 4.182043 3.372999 41 O 4.799783 6.498990 2.763868 3.116148 4.028887 42 H 4.460092 6.424733 3.636706 3.960697 4.890027 16 17 18 19 20 16 C 0.000000 17 C 2.401150 0.000000 18 C 1.388604 1.388665 0.000000 19 H 2.142829 3.856651 3.386029 0.000000 20 H 3.852901 2.138506 3.381782 4.279976 0.000000 21 H 1.083230 3.383451 2.145254 2.465621 4.936122 22 H 3.384533 1.083122 2.147095 4.939762 2.458946 23 H 2.148110 2.147369 1.083050 4.280570 4.275558 24 H 8.757220 7.768423 8.762580 8.026966 5.939041 25 H 8.508948 7.381864 8.357026 8.117976 5.823619 26 C 8.889214 8.607996 9.267012 7.704191 7.109033 27 C 9.143510 8.548994 9.314115 8.284465 7.058320 28 H 6.269778 5.796338 5.958322 6.947752 6.161458 29 H 7.942822 7.068775 7.817410 7.725241 6.016613 30 H 3.841709 3.750788 4.125452 3.464523 3.274718 31 H 9.452183 9.378282 9.928190 8.162381 8.005612 32 H 9.402282 9.034156 9.770547 8.145734 7.363898 33 H 9.031830 8.538898 9.205283 8.269310 7.270545 34 H 7.080863 7.216049 7.626565 5.833938 6.117910 35 H 7.299594 7.318480 7.862965 5.843683 5.884035 36 H 7.954984 7.147378 7.667322 8.228497 6.770485 37 H 3.863317 3.869249 3.812756 4.492426 4.492095 38 H 10.203174 9.515253 10.333067 9.351070 7.949688 39 O 5.230650 4.583558 5.435508 4.391854 2.827010 40 H 5.246913 4.625173 5.434313 4.493827 3.048319 41 O 4.489678 5.167522 5.356870 2.700109 4.356385 42 H 5.339032 6.062865 6.251804 3.418782 5.140047 21 22 23 24 25 21 H 0.000000 22 H 4.280505 0.000000 23 H 2.473753 2.475422 0.000000 24 H 9.680535 8.032661 9.685561 0.000000 25 H 9.413462 7.525026 9.163769 1.746041 0.000000 26 C 9.613249 9.141784 10.225376 2.693048 3.423221 27 C 9.924661 8.926122 10.199308 2.140165 2.220926 28 H 6.715096 5.905211 6.185068 7.350879 5.982637 29 H 8.720654 7.252600 8.511976 3.499391 1.988431 30 H 4.611352 4.472675 5.025816 5.280118 4.911787 31 H 10.091573 9.963995 10.871620 3.736948 4.314177 32 H 10.168313 9.551160 10.765568 2.564434 3.780121 33 H 9.749423 8.918369 10.030004 3.057501 2.552382 34 H 7.687508 7.904735 8.563586 3.950725 4.183721 35 H 7.993915 8.021271 8.891943 3.552268 4.461458 36 H 8.578971 7.197288 8.094367 5.883681 4.278571 37 H 4.339458 4.346061 4.255287 7.093985 6.203758 38 H 11.000326 9.835942 11.210118 2.464872 2.643552 39 O 6.176085 5.177358 6.482278 5.100788 5.810319 40 H 6.163410 5.199599 6.445645 5.982585 6.708802 41 O 5.082309 6.122153 6.405536 6.557990 7.202819 42 H 5.868143 7.008725 7.298389 6.446746 7.237472 26 27 28 29 30 26 C 0.000000 27 C 1.531337 0.000000 28 H 7.482732 6.806961 0.000000 29 H 3.980254 2.827782 4.258831 0.000000 30 H 5.253799 5.346820 4.267013 4.285314 0.000000 31 H 1.090032 2.189020 7.870491 4.566075 5.852569 32 H 1.092396 2.148992 8.406899 4.763706 5.910211 33 H 2.161571 1.094060 6.086130 2.308724 5.191275 34 H 2.193851 2.992771 6.203805 3.933282 3.579688 35 H 2.208545 3.405391 7.511042 4.925892 4.161030 36 H 6.183652 5.134062 2.478093 2.423825 4.921659 37 H 7.094252 6.868661 2.485130 4.928596 2.437568 38 H 2.180910 1.090700 7.631446 3.488095 6.414057 39 O 5.912947 6.376260 7.934773 6.545234 3.989090 40 H 6.836362 7.325473 8.613836 7.455183 4.692072 41 O 6.233998 7.100668 8.136128 7.413546 3.901940 42 H 5.822486 6.855770 8.553810 7.507193 4.340703 31 32 33 34 35 31 H 0.000000 32 H 1.758459 0.000000 33 H 2.458869 3.046727 0.000000 34 H 2.415193 3.043627 2.945397 0.000000 35 H 2.739119 2.396361 3.882518 1.748474 0.000000 36 H 6.577417 7.078568 4.355127 5.593750 6.894805 37 H 7.556348 7.916359 6.390110 5.383049 6.396298 38 H 2.615265 2.432238 1.760877 3.996541 4.254059 39 O 6.788107 5.842855 6.902305 5.231925 4.244170 40 H 7.696666 6.717681 7.862169 6.132873 5.101748 41 O 6.768168 6.363320 7.410346 4.852962 4.094049 42 H 6.263416 5.894993 7.205437 4.532016 3.620309 36 37 38 39 40 36 H 0.000000 37 H 4.282019 0.000000 38 H 5.733601 7.879113 0.000000 39 O 8.059591 6.166479 7.203831 0.000000 40 H 8.883233 6.731031 8.134232 0.960112 0.000000 41 O 8.676803 5.979968 8.060232 2.694353 2.881461 42 H 8.920786 6.508025 7.776624 3.175525 3.456239 41 42 41 O 0.000000 42 H 0.959481 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3749076 0.2025199 0.1480715 Leave Link 202 at Thu Mar 1 22:51:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2022.1388655860 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030874638 Hartrees. Nuclear repulsion after empirical dispersion term = 2022.1357781222 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3524 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.70% GePol: Cavity surface area = 392.592 Ang**2 GePol: Cavity volume = 495.527 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152163511 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2022.1205617710 Hartrees. Leave Link 301 at Thu Mar 1 22:51:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44320 LenP2D= 95681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Thu Mar 1 22:51:26 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 1 22:51:27 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 0.000020 -0.000017 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45816765148 Leave Link 401 at Thu Mar 1 22:51:35 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1034 455. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3422. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-14 for 1219 1154. E= -1478.99656348126 DIIS: error= 2.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99656348126 IErMin= 1 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.717 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.72D-03 OVMax= 1.90D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1478.99659701206 Delta-E= -0.000033530799 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99659701206 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-02 0.101D+01 Coeff: -0.688D-02 0.101D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=3.55D-04 DE=-3.35D-05 OVMax= 6.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.07D+00 E= -1478.99659804837 Delta-E= -0.000001036314 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99659804837 IErMin= 3 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.538D+00 0.512D+00 Coeff: -0.502D-01 0.538D+00 0.512D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.89D-04 DE=-1.04D-06 OVMax= 2.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.13D+00 9.32D-01 E= -1478.99659924319 Delta-E= -0.000001194824 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99659924319 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.305D-01 0.178D+00 0.805D+00 Coeff: -0.126D-01 0.305D-01 0.178D+00 0.805D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=6.06D-05 DE=-1.19D-06 OVMax= 1.25D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.25D-07 CP: 1.00D+00 1.12D+00 1.05D+00 9.68D-01 E= -1478.99659932010 Delta-E= -0.000000076909 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99659932010 IErMin= 5 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04-0.423D-01 0.112D-01 0.289D+00 0.742D+00 Coeff: -0.331D-04-0.423D-01 0.112D-01 0.289D+00 0.742D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=1.86D-05 DE=-7.69D-08 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.12D+00 1.09D+00 1.05D+00 9.30D-01 E= -1478.99659932847 Delta-E= -0.000000008365 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99659932847 IErMin= 6 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.212D-01-0.145D-01 0.410D-01 0.314D+00 0.680D+00 Coeff: 0.124D-02-0.212D-01-0.145D-01 0.410D-01 0.314D+00 0.680D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=7.17D-06 DE=-8.37D-09 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.12D+00 1.10D+00 1.07D+00 1.00D+00 CP: 9.03D-01 E= -1478.99659932953 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99659932953 IErMin= 7 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.235D-02-0.701D-02-0.209D-01 0.303D-01 0.265D+00 Coeff-Com: 0.734D+00 Coeff: 0.432D-03-0.235D-02-0.701D-02-0.209D-01 0.303D-01 0.265D+00 Coeff: 0.734D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.71D-06 DE=-1.06D-09 OVMax= 4.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.12D+00 1.10D+00 1.07D+00 1.03D+00 CP: 1.01D+00 9.17D-01 E= -1478.99659932968 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99659932968 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04 0.144D-02-0.128D-02-0.138D-01-0.215D-01 0.365D-01 Coeff-Com: 0.306D+00 0.693D+00 Coeff: 0.506D-04 0.144D-02-0.128D-02-0.138D-01-0.215D-01 0.365D-01 Coeff: 0.306D+00 0.693D+00 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=5.18D-07 DE=-1.50D-10 OVMax= 1.78D-06 Error on total polarization charges = 0.00915 SCF Done: E(RM062X) = -1478.99659933 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0037 KE= 1.473585509291D+03 PE=-7.523890032763D+03 EE= 2.549187362372D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Thu Mar 1 23:07:21 2018, MaxMem= 3087007744 cpu: 11287.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Mar 1 23:07:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44934119D+02 Leave Link 801 at Thu Mar 1 23:07:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44320 LenP2D= 95681. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Thu Mar 1 23:07:28 2018, MaxMem= 3087007744 cpu: 75.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Mar 1 23:07:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 356 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Fri Mar 2 00:11:22 2018, MaxMem= 3087007744 cpu: 45871.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.05D-01 1.32D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.49D-02 4.12D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 3.16D-04 3.55D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.78D-06 2.06D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 3.09D-08 1.36D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.94D-10 1.37D-06. 110 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 8.76D-13 7.96D-08. 29 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.66D-15 3.13D-09. 27 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 8.30D-15 8.85D-09. 15 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 1.27D-14 7.86D-09. 5 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 1.42D-14 9.83D-09. 3 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 7.26D-15 6.12D-09. 3 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 9.25D-15 6.65D-09. 3 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 4.51D-15 3.82D-09. 3 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 4.58D-15 4.40D-09. 3 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 4.73D-15 4.17D-09. 3 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 4.97D-15 3.95D-09. 3 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 5.01D-15 5.37D-09. 3 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 2.48D-15 3.23D-09. 3 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 3.62D-15 3.28D-09. 3 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 6.14D-15 3.87D-09. 3 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 4.01D-15 4.02D-09. 3 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 3.86D-15 4.01D-09. 3 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 4.14D-15 3.36D-09. 3 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 6.75D-15 5.36D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 3.26D-15 2.90D-09. 2 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 2.46D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 971 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Fri Mar 2 05:25:25 2018, MaxMem= 3087007744 cpu: 225862.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44320 LenP2D= 95681. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 356 Leave Link 701 at Fri Mar 2 05:27:47 2018, MaxMem= 3087007744 cpu: 1694.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 05:27:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 06:23:01 2018, MaxMem= 3087007744 cpu: 39737.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.77646818D+00-5.57201738D-01 8.78744401D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007712979 0.001053909 -0.001407289 2 6 -0.001340168 -0.000015056 -0.000280180 3 6 -0.000961797 0.000121329 -0.000919931 4 6 -0.000731582 -0.000276839 0.000708058 5 6 -0.000000376 0.000050833 -0.000938922 6 6 0.000121215 -0.000274198 0.000694326 7 6 0.000543024 -0.000119292 -0.000075446 8 8 0.003328710 0.001164312 0.001127796 9 14 0.003978548 0.000155026 0.001109314 10 1 0.000017580 0.000162618 -0.000007759 11 6 -0.001136049 0.000219617 -0.000979934 12 6 -0.002241433 0.000324551 -0.000014853 13 6 0.001061138 -0.000231202 0.000095388 14 6 0.000773113 -0.000243823 -0.000322153 15 6 0.000679524 -0.000086091 0.000128234 16 6 0.000152882 -0.000081873 -0.000591236 17 6 0.000039246 0.000041083 -0.000146038 18 6 -0.000207319 0.000036779 -0.000506052 19 1 0.000091997 -0.000030317 -0.000030647 20 1 0.000076860 -0.000009812 0.000038258 21 1 -0.000002363 -0.000006233 -0.000072251 22 1 -0.000019463 0.000009877 -0.000006361 23 1 -0.000055571 0.000010204 -0.000058947 24 1 -0.000183949 -0.000036622 -0.000041260 25 1 -0.000224676 0.000104341 -0.000038634 26 6 -0.000593884 -0.000116068 0.000537458 27 6 -0.001439718 0.000529776 0.001087768 28 1 0.000107334 -0.000011621 -0.000008950 29 1 -0.000108769 0.000027840 -0.000120265 30 1 -0.000103648 -0.000036049 0.000145731 31 1 -0.000034716 -0.000011596 0.000111997 32 1 0.000031932 -0.000061710 0.000029615 33 1 -0.000163715 0.000071833 0.000112312 34 1 -0.000177677 0.000017328 -0.000117775 35 1 -0.000012278 0.000002810 -0.000174447 36 1 0.000030235 0.000013688 -0.000135836 37 1 0.000039237 -0.000035927 0.000106577 38 1 -0.000092237 0.000039433 0.000144703 39 8 0.002165641 -0.000544533 0.000074733 40 1 0.000150783 -0.000010975 0.000011789 41 8 0.003902640 -0.001949984 0.000799236 42 1 0.000252729 0.000032633 -0.000068125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712979 RMS 0.001053596 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 06:23:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 300 Point Number: 100 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.659632 -0.278810 -1.154465 2 6 1.692537 -0.438338 0.673049 3 6 2.908402 -0.525948 1.362384 4 6 0.514938 -0.482362 1.417637 5 6 2.935733 -0.632298 2.746145 6 6 0.544794 -0.572754 2.800889 7 6 1.753801 -0.644170 3.472572 8 8 -0.365207 -0.433651 -1.217119 9 14 -1.740241 0.372698 -1.363008 10 1 1.297231 0.974757 -1.638540 11 6 1.617626 -1.865707 -2.086370 12 6 3.488563 -0.070511 -1.552528 13 6 -2.473737 0.938245 0.271643 14 6 -3.447643 0.206723 0.958228 15 6 -1.974957 2.089797 0.888933 16 6 -3.890624 0.597843 2.216902 17 6 -2.411379 2.487883 2.145454 18 6 -3.367801 1.736478 2.815557 19 1 -3.864365 -0.682478 0.498821 20 1 -1.222511 2.682688 0.378577 21 1 -4.644281 0.014366 2.731627 22 1 -2.003799 3.380975 2.603077 23 1 -3.708028 2.040773 3.797721 24 1 3.491020 0.490544 -2.493590 25 1 4.049997 0.530845 -0.839933 26 6 2.993976 -2.148958 -2.689777 27 6 4.050686 -1.462197 -1.819881 28 1 1.778006 -0.713954 4.552699 29 1 3.851663 -0.517519 0.837999 30 1 -0.432475 -0.450143 0.912427 31 1 3.167407 -3.221554 -2.777112 32 1 3.038845 -1.728402 -3.696975 33 1 4.178029 -2.017906 -0.886104 34 1 1.327712 -2.606748 -1.338121 35 1 0.813314 -1.821658 -2.813312 36 1 3.888901 -0.699768 3.254675 37 1 -0.390626 -0.585658 3.345865 38 1 5.020636 -1.434295 -2.317921 39 8 -1.452994 1.725632 -2.271499 40 1 -2.222578 2.264126 -2.470444 41 8 -2.978636 -0.483496 -2.044106 42 1 -2.741375 -1.145442 -2.696900 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.14284 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. Point Number101 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 06:23:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.654206 -0.278059 -1.155451 2 6 0 1.690105 -0.438368 0.672546 3 6 0 2.906654 -0.525722 1.360715 4 6 0 0.513613 -0.482876 1.418925 5 6 0 2.935733 -0.632202 2.744444 6 6 0 0.545017 -0.573261 2.802152 7 6 0 1.754789 -0.644388 3.472436 8 8 0 -0.360688 -0.432077 -1.215582 9 14 0 -1.737148 0.372827 -1.362145 10 1 0 1.297592 0.977970 -1.638579 11 6 0 1.615559 -1.865305 -2.088139 12 6 0 3.484484 -0.069917 -1.552566 13 6 0 -2.471804 0.937831 0.271815 14 6 0 -3.446229 0.206280 0.957638 15 6 0 -1.973717 2.089642 0.889168 16 6 0 -3.890342 0.597692 2.215822 17 6 0 -2.411306 2.487957 2.145187 18 6 0 -3.368178 1.736543 2.814630 19 1 0 -3.862366 -0.683141 0.498148 20 1 0 -1.220833 2.682484 0.379405 21 1 0 -4.644330 0.014224 2.730054 22 1 0 -2.004220 3.381193 2.602945 23 1 0 -3.709242 2.040996 3.796450 24 1 0 3.487017 0.489766 -2.494509 25 1 0 4.045152 0.533142 -0.840748 26 6 0 2.992884 -2.149166 -2.688794 27 6 0 4.048061 -1.461226 -1.817914 28 1 0 1.780332 -0.714208 4.552529 29 1 0 3.849335 -0.516903 0.835383 30 1 0 -0.434735 -0.450940 0.915575 31 1 0 3.166655 -3.221837 -2.774681 32 1 0 3.039518 -1.729729 -3.696377 33 1 0 4.174483 -2.016340 -0.883658 34 1 0 1.323843 -2.606407 -1.340627 35 1 0 0.812989 -1.821591 -2.817123 36 1 0 3.889577 -0.699464 3.251744 37 1 0 -0.389789 -0.586449 3.348183 38 1 0 5.018632 -1.433435 -2.314806 39 8 0 -1.450027 1.724891 -2.271402 40 1 0 -2.219286 2.263914 -2.470187 41 8 0 -2.973314 -0.486142 -2.042998 42 1 0 -2.735767 -1.145082 -2.698705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835364 0.000000 3 C 2.821534 1.400428 0.000000 4 C 2.823175 1.393986 2.394132 0.000000 5 C 4.120304 2.425267 1.388124 2.765133 0.000000 6 C 4.120687 2.421703 2.767188 1.386532 2.392139 7 C 4.643452 2.808204 2.408368 2.404892 1.387354 8 O 2.021667 2.787618 4.161923 2.776258 5.156379 9 Si 3.459430 4.067440 5.457678 3.678655 6.301585 10 H 1.392191 2.738865 3.721013 3.478079 4.948439 11 C 1.841400 3.108551 3.918674 3.927454 5.159192 12 C 1.884394 2.882131 3.004805 4.222129 4.368247 13 C 4.532045 4.401817 5.679393 3.499569 6.149826 14 C 5.542036 5.184474 6.407606 4.045747 6.680207 15 C 4.790438 4.456608 5.557023 3.617362 5.912122 16 C 6.547857 5.881879 6.942076 4.604073 6.956104 17 C 5.922284 5.249155 6.162658 4.231839 6.219753 18 C 6.711520 5.908044 6.826802 4.684241 6.734625 19 H 5.773305 5.560599 6.825572 4.476286 7.159790 20 H 4.403004 4.277757 5.318994 3.756116 5.818728 21 H 7.406358 6.675571 7.693113 5.345142 7.607591 22 H 6.395291 5.653630 6.397172 4.761557 6.366357 23 H 7.659368 6.712598 7.502728 5.463978 7.239365 24 H 2.396211 3.757734 4.028746 5.010203 5.386033 25 H 2.544348 2.963130 2.695146 4.313953 3.929687 26 C 2.764822 3.990322 4.363661 5.079042 5.641323 27 C 2.751233 3.578909 3.504520 4.891485 4.768612 28 H 5.726008 3.890822 3.389956 3.387855 2.147289 29 H 2.973055 2.166786 1.079213 3.386550 2.119546 30 H 2.946644 2.138730 3.371739 1.074125 3.838968 31 H 3.684459 4.670253 4.943494 5.668057 6.100841 32 H 3.237706 4.751423 5.200141 5.839619 6.534486 33 H 3.073644 3.329249 2.977674 4.588613 4.075961 34 H 2.358948 2.981175 3.759227 3.575050 4.814922 35 H 2.418944 3.854922 4.849437 4.452627 6.070561 36 H 4.959620 3.399722 2.138296 3.847501 1.082449 37 H 4.955375 3.392185 3.849708 2.132815 3.380191 38 H 3.741439 4.581869 4.335188 5.927859 5.529598 39 O 3.859199 4.817359 6.102311 4.727434 7.067495 40 H 4.816025 5.697582 6.980913 5.489881 7.883786 41 O 4.716459 5.396659 6.794178 4.913612 7.606429 42 H 4.733417 5.608308 6.978497 5.286953 7.877616 6 7 8 9 10 6 C 0.000000 7 C 1.384878 0.000000 8 O 4.120973 5.147604 0.000000 9 Si 4.841975 6.049919 1.601248 0.000000 10 H 4.763694 5.381779 2.217443 3.106809 0.000000 11 C 5.170144 5.694736 2.592499 4.095967 2.896105 12 C 5.278011 5.345326 3.876863 5.243827 2.426513 13 C 4.217489 5.532764 2.923321 1.878503 4.226057 14 C 4.465418 5.839386 3.827655 2.886189 5.462571 15 C 4.134559 5.296220 3.659358 2.841096 4.280979 16 C 4.624642 5.915179 5.029255 4.181943 6.474231 17 C 4.306100 5.378617 4.901674 4.150860 5.509344 18 C 4.544055 5.687383 5.476360 4.686729 6.494299 19 H 4.974488 6.356125 3.906617 3.015346 5.826669 20 H 4.425811 5.430399 3.603376 2.938382 3.649670 21 H 5.222993 6.475618 5.840961 5.032534 7.437756 22 H 4.709140 5.575972 5.641221 4.984328 5.887952 23 H 5.091334 6.096877 6.515318 5.769146 7.465786 24 H 6.151423 6.315960 4.158158 5.346758 2.400946 25 H 5.171634 5.023534 4.525879 5.807973 2.895426 26 C 6.214984 6.462042 4.045391 5.522105 3.708901 27 C 5.865562 5.823583 4.567168 6.086060 3.680614 28 H 2.147019 1.082649 6.159112 6.966899 6.436329 29 H 3.845761 3.370078 4.683796 6.068735 3.855714 30 H 2.129331 3.371791 2.132526 2.750069 3.400947 31 H 6.707384 6.903845 4.759800 6.242127 4.735240 32 H 7.056262 7.363448 4.404503 5.717160 3.821056 33 H 5.370354 5.168435 4.815375 6.394095 4.220462 34 H 4.680050 5.215439 2.753359 4.271529 3.596835 35 H 5.762499 6.467715 2.423468 3.665464 3.075930 36 H 3.377002 2.146872 6.171972 7.355121 5.783375 37 H 1.082675 2.148956 4.566468 4.992272 5.492036 38 H 6.851014 6.690847 5.581048 7.057671 4.485343 39 O 5.916304 6.991137 2.637030 1.654467 2.916808 40 H 6.594581 7.717918 3.506678 2.244198 3.835838 41 O 5.988465 7.266361 2.741050 1.652119 4.532970 42 H 6.430393 7.648449 2.889469 2.255589 4.679659 11 12 13 14 15 11 C 0.000000 12 C 2.646344 0.000000 13 C 5.489398 6.310411 0.000000 14 C 6.260185 7.376462 1.398222 0.000000 15 C 6.114644 6.357494 1.398529 2.391659 0.000000 16 C 7.409816 8.308701 2.430454 1.390492 2.767557 17 C 7.286123 7.414610 2.432299 2.772614 1.388425 18 C 7.864356 8.324343 2.811999 2.407533 2.403457 19 H 6.172039 7.652299 2.147660 1.084145 3.377605 20 H 5.900532 5.783445 2.149492 3.379101 1.085428 21 H 8.119965 9.188337 3.408205 2.147974 3.850766 22 H 7.914216 7.700930 3.409226 3.855710 2.146175 23 H 8.845399 9.209649 3.895033 3.390312 3.386252 24 H 3.035432 1.095677 6.584896 7.750327 6.620309 25 H 3.634757 1.088446 6.623616 7.711149 6.453068 26 C 1.529178 2.419909 6.939565 7.765743 7.445564 27 C 2.480599 1.524391 7.254728 8.163862 7.496584 28 H 6.741709 6.371140 6.255750 6.409952 5.947661 29 H 3.918537 2.456668 6.510811 7.332339 6.380040 30 H 3.902106 4.647276 2.548090 3.082662 2.970475 31 H 2.171961 3.395463 7.640431 8.331412 8.249789 32 H 2.152317 2.747525 7.296375 8.214188 7.794058 33 H 2.832257 2.170736 7.364467 8.148967 7.602787 34 H 1.092294 3.338722 5.437694 5.995566 6.156197 35 H 1.085102 3.435746 5.286379 6.041690 6.066306 36 H 5.919856 4.862286 7.213035 7.739337 6.909348 37 H 5.933843 6.268504 4.015253 3.960423 3.964473 38 H 3.437848 2.189475 8.271647 9.222333 8.459933 39 O 4.724501 5.299761 2.851568 4.088727 3.224360 40 H 5.648225 6.230714 3.056278 4.182013 3.372824 41 O 4.791856 6.489755 2.763615 3.115591 4.028828 42 H 4.452590 6.415695 3.637608 3.962294 4.890500 16 17 18 19 20 16 C 0.000000 17 C 2.401174 0.000000 18 C 1.388599 1.388661 0.000000 19 H 2.142829 3.856706 3.386027 0.000000 20 H 3.852928 2.138470 3.381747 4.280097 0.000000 21 H 1.083222 3.383463 2.145251 2.465601 4.936142 22 H 3.384553 1.083112 2.147106 4.939807 2.458866 23 H 2.148094 2.147343 1.083045 4.280556 4.275498 24 H 8.753530 7.765936 8.759858 8.021542 5.935591 25 H 8.504049 7.377192 8.352690 8.111772 5.817133 26 C 8.887029 8.606716 9.265501 7.700668 7.107327 27 C 9.139388 8.545504 9.310574 8.279156 7.054062 28 H 6.271987 5.798188 5.961009 6.948310 6.161126 29 H 7.940437 7.066852 7.815877 7.720862 6.012537 30 H 3.838162 3.749119 4.122691 3.460754 3.274717 31 H 9.449609 9.376593 9.926226 8.158648 8.003706 32 H 9.401805 9.034613 9.770712 8.144040 7.364116 33 H 9.026701 8.534355 9.200717 8.263036 7.265240 34 H 7.078297 7.214900 7.625118 5.828963 6.116064 35 H 7.301012 7.320711 7.865056 5.843461 5.885653 36 H 7.955054 7.147394 7.668129 8.226493 6.767879 37 H 3.865010 3.871137 3.814678 4.493422 4.493351 38 H 10.199112 9.511721 10.329495 9.346004 7.945470 39 O 5.230763 4.583949 5.435730 4.391856 2.827771 40 H 5.246656 4.624797 5.433909 4.493981 3.048325 41 O 4.489229 5.167399 5.356566 2.699379 4.356537 42 H 5.340681 6.063625 6.253045 3.420890 5.140043 21 22 23 24 25 21 H 0.000000 22 H 4.280517 0.000000 23 H 2.473741 2.475416 0.000000 24 H 9.676828 8.031069 9.683420 0.000000 25 H 9.408879 7.520992 9.160124 1.745944 0.000000 26 C 9.610994 9.141030 10.224204 2.691816 3.423057 27 C 9.920617 8.923179 10.196195 2.139841 2.220893 28 H 6.717761 5.907286 6.188557 7.350038 5.981031 29 H 8.718614 7.251451 8.511337 3.497548 1.987550 30 H 4.607538 4.471660 5.023105 5.281452 4.911464 31 H 10.088889 9.962771 10.869918 3.735923 4.314130 32 H 10.167689 9.552082 10.765992 2.563377 3.779749 33 H 9.744412 8.914378 10.025892 3.057453 2.553121 34 H 7.684871 7.904373 8.562701 3.949310 4.184755 35 H 7.995231 8.023887 8.894352 3.549207 4.460684 36 H 8.579574 7.197885 8.096226 5.881814 4.276916 37 H 4.340969 4.347868 4.257133 7.094006 6.202365 38 H 10.996326 9.832872 11.206914 2.465125 2.643471 39 O 6.176125 5.177811 6.482499 5.094086 5.802071 40 H 6.163153 5.199157 6.445184 5.975792 6.700286 41 O 5.081800 6.122108 6.405245 6.549208 7.193275 42 H 5.870096 7.009267 7.299711 6.437194 7.228368 26 27 28 29 30 26 C 0.000000 27 C 1.531370 0.000000 28 H 7.481052 6.803174 0.000000 29 H 3.977137 2.823336 4.258741 0.000000 30 H 5.255855 5.346784 4.266529 4.285328 0.000000 31 H 1.090044 2.189070 7.867534 4.562376 5.853705 32 H 1.092394 2.148925 8.406026 4.760631 5.914037 33 H 2.161559 1.094061 6.081088 2.304156 5.189663 34 H 2.193701 2.993428 6.206293 3.934356 3.581770 35 H 2.208102 3.404993 7.514906 4.925689 4.167557 36 H 6.180266 5.129018 2.478139 2.423581 4.921293 37 H 7.094340 6.866463 2.485196 4.928405 2.436794 38 H 2.180779 1.090725 7.626543 3.482955 6.414037 39 O 5.909483 6.370712 7.934132 6.539189 3.990223 40 H 6.832992 7.319957 8.613054 7.449020 4.692381 41 O 6.227216 7.092331 8.133273 7.405037 3.898561 42 H 5.815989 6.848071 8.553432 7.499865 4.340461 31 32 33 34 35 31 H 0.000000 32 H 1.758429 0.000000 33 H 2.458639 3.046585 0.000000 34 H 2.414793 3.043298 2.946719 0.000000 35 H 2.739021 2.395612 3.882764 1.748413 0.000000 36 H 6.572881 7.075340 4.349354 5.595470 6.896064 37 H 7.555331 7.917895 6.386364 5.385323 6.401816 38 H 2.615279 2.431753 1.760838 3.997044 4.253284 39 O 6.785069 5.841315 6.896213 5.226933 4.242238 40 H 7.693799 6.716230 7.856076 6.127781 5.099648 41 O 6.761554 6.358798 7.401120 4.842974 4.088861 42 H 6.257578 5.889913 7.197572 4.523304 3.614604 36 37 38 39 40 36 H 0.000000 37 H 4.281944 0.000000 38 H 5.727124 7.876411 0.000000 39 O 8.055681 6.168155 7.198643 0.000000 40 H 8.879206 6.732389 8.129083 0.960115 0.000000 41 O 8.670586 5.979088 8.052481 2.694668 2.883376 42 H 8.916367 6.510034 7.769250 3.173713 3.455463 41 42 41 O 0.000000 42 H 0.959470 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3751060 0.2027416 0.1482224 Leave Link 202 at Fri Mar 2 06:23:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2022.8374575556 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030883643 Hartrees. Nuclear repulsion after empirical dispersion term = 2022.8343691912 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3524 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 392.517 Ang**2 GePol: Cavity volume = 495.401 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152135871 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2022.8191556041 Hartrees. Leave Link 301 at Fri Mar 2 06:23:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44323 LenP2D= 95695. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 06:23:05 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 06:23:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 0.000021 -0.000018 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45813638455 Leave Link 401 at Fri Mar 2 06:23:14 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2186 82. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 6.52D-14 for 1219 1154. E= -1478.99686439621 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99686439621 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.718 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.75D-03 OVMax= 1.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 E= -1478.99689819064 Delta-E= -0.000033794428 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99689819064 IErMin= 2 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02 0.101D+01 Coeff: -0.531D-02 0.101D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=3.52D-04 DE=-3.38D-05 OVMax= 7.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 1.07D+00 E= -1478.99689922039 Delta-E= -0.000001029751 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99689922039 IErMin= 3 ErrMin= 3.35D-05 ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.539D+00 0.511D+00 Coeff: -0.503D-01 0.539D+00 0.511D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.88D-04 DE=-1.03D-06 OVMax= 2.61D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 1.00D+00 1.12D+00 9.26D-01 E= -1478.99690045036 Delta-E= -0.000001229975 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99690045036 IErMin= 4 ErrMin= 9.96D-06 ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.307D-01 0.175D+00 0.807D+00 Coeff: -0.126D-01 0.307D-01 0.175D+00 0.807D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=6.01D-05 DE=-1.23D-06 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 1.00D+00 1.12D+00 1.04D+00 9.71D-01 E= -1478.99690052726 Delta-E= -0.000000076892 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99690052726 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04-0.420D-01 0.107D-01 0.289D+00 0.742D+00 Coeff: -0.544D-04-0.420D-01 0.107D-01 0.289D+00 0.742D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=1.89D-05 DE=-7.69D-08 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 1.12D+00 1.08D+00 1.05D+00 9.31D-01 E= -1478.99690053566 Delta-E= -0.000000008405 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99690053566 IErMin= 6 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 7.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.210D-01-0.145D-01 0.408D-01 0.314D+00 0.680D+00 Coeff: 0.123D-02-0.210D-01-0.145D-01 0.408D-01 0.314D+00 0.680D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=8.75D-08 MaxDP=7.43D-06 DE=-8.40D-09 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.00D+00 CP: 8.98D-01 E= -1478.99690053679 Delta-E= -0.000000001125 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99690053679 IErMin= 7 ErrMin= 3.06D-07 ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.231D-02-0.690D-02-0.210D-01 0.300D-01 0.264D+00 Coeff-Com: 0.736D+00 Coeff: 0.429D-03-0.231D-02-0.690D-02-0.210D-01 0.300D-01 0.264D+00 Coeff: 0.736D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.69D-06 DE=-1.13D-09 OVMax= 4.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.03D+00 CP: 1.00D+00 9.16D-01 E= -1478.99690053677 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.99690053679 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-04 0.143D-02-0.124D-02-0.137D-01-0.213D-01 0.358D-01 Coeff-Com: 0.304D+00 0.695D+00 Coeff: 0.501D-04 0.143D-02-0.124D-02-0.137D-01-0.213D-01 0.358D-01 Coeff: 0.304D+00 0.695D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=5.10D-07 DE= 1.68D-11 OVMax= 1.78D-06 Error on total polarization charges = 0.00916 SCF Done: E(RM062X) = -1478.99690054 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0037 KE= 1.473585971788D+03 PE=-7.525272252108D+03 EE= 2.549870224179D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Fri Mar 2 06:39:07 2018, MaxMem= 3087007744 cpu: 11371.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 06:39:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45645142D+02 Leave Link 801 at Fri Mar 2 06:39:07 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 06:39:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 06:39:08 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 06:39:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 06:39:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44323 LenP2D= 95695. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 06:39:30 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 06:39:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 06:44:08 2018, MaxMem= 3087007744 cpu: 3334.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.73020314D+00-5.46934264D-01 8.66661909D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007663405 0.001068573 -0.001385054 2 6 -0.001330285 -0.000018052 -0.000272288 3 6 -0.000960974 0.000127500 -0.000913966 4 6 -0.000724583 -0.000287500 0.000706400 5 6 0.000001377 0.000054712 -0.000931741 6 6 0.000123666 -0.000282150 0.000694671 7 6 0.000542223 -0.000120005 -0.000073970 8 8 0.003277770 0.001141628 0.001122082 9 14 0.003943053 0.000174344 0.001102464 10 1 0.000013192 0.000142101 0.000001275 11 6 -0.001138028 0.000220084 -0.000966130 12 6 -0.002237638 0.000330161 -0.000027466 13 6 0.001063222 -0.000224607 0.000094296 14 6 0.000780009 -0.000242239 -0.000325830 15 6 0.000683472 -0.000083433 0.000129374 16 6 0.000157609 -0.000084170 -0.000596536 17 6 0.000041354 0.000039503 -0.000147541 18 6 -0.000206453 0.000034842 -0.000512675 19 1 0.000092428 -0.000030445 -0.000031117 20 1 0.000077432 -0.000009250 0.000038491 21 1 -0.000001829 -0.000006638 -0.000073151 22 1 -0.000019539 0.000010104 -0.000006067 23 1 -0.000056278 0.000010203 -0.000059160 24 1 -0.000185089 -0.000035896 -0.000042520 25 1 -0.000223771 0.000106045 -0.000038773 26 6 -0.000606523 -0.000113522 0.000540394 27 6 -0.001443931 0.000537579 0.001073835 28 1 0.000107380 -0.000011732 -0.000008253 29 1 -0.000107592 0.000029107 -0.000119917 30 1 -0.000103523 -0.000037764 0.000145078 31 1 -0.000034982 -0.000012678 0.000112375 32 1 0.000030104 -0.000061940 0.000028861 33 1 -0.000163628 0.000072772 0.000112048 34 1 -0.000178266 0.000015885 -0.000116062 35 1 -0.000014777 0.000003845 -0.000173755 36 1 0.000030602 0.000014490 -0.000135389 37 1 0.000039173 -0.000037058 0.000106603 38 1 -0.000093179 0.000039898 0.000142900 39 8 0.002179439 -0.000541214 0.000068196 40 1 0.000153231 -0.000009157 0.000012042 41 8 0.003900138 -0.001945551 0.000803321 42 1 0.000257401 0.000021627 -0.000077345 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663405 RMS 0.001047885 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 06:44:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 300 Point Number: 101 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.654206 -0.278059 -1.155451 2 6 1.690105 -0.438368 0.672546 3 6 2.906654 -0.525722 1.360715 4 6 0.513613 -0.482876 1.418925 5 6 2.935733 -0.632202 2.744444 6 6 0.545017 -0.573261 2.802152 7 6 1.754789 -0.644388 3.472436 8 8 -0.360688 -0.432077 -1.215582 9 14 -1.737148 0.372827 -1.362145 10 1 1.297592 0.977970 -1.638579 11 6 1.615559 -1.865305 -2.088139 12 6 3.484484 -0.069917 -1.552566 13 6 -2.471804 0.937831 0.271815 14 6 -3.446229 0.206280 0.957638 15 6 -1.973717 2.089642 0.889168 16 6 -3.890342 0.597692 2.215822 17 6 -2.411306 2.487957 2.145187 18 6 -3.368178 1.736543 2.814630 19 1 -3.862366 -0.683141 0.498148 20 1 -1.220833 2.682484 0.379405 21 1 -4.644330 0.014224 2.730054 22 1 -2.004220 3.381193 2.602945 23 1 -3.709242 2.040996 3.796450 24 1 3.487017 0.489766 -2.494509 25 1 4.045152 0.533142 -0.840748 26 6 2.992884 -2.149166 -2.688794 27 6 4.048061 -1.461226 -1.817914 28 1 1.780332 -0.714208 4.552529 29 1 3.849335 -0.516903 0.835383 30 1 -0.434735 -0.450940 0.915575 31 1 3.166655 -3.221837 -2.774681 32 1 3.039518 -1.729729 -3.696377 33 1 4.174483 -2.016340 -0.883658 34 1 1.323843 -2.606407 -1.340627 35 1 0.812989 -1.821591 -2.817123 36 1 3.889577 -0.699464 3.251744 37 1 -0.389789 -0.586449 3.348183 38 1 5.018632 -1.433435 -2.314806 39 8 -1.450027 1.724891 -2.271402 40 1 -2.219286 2.263914 -2.470187 41 8 -2.973314 -0.486142 -2.042998 42 1 -2.735767 -1.145082 -2.698705 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.25435 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. Point Number102 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 06:44:09 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.648794 -0.277305 -1.156421 2 6 0 1.687678 -0.438403 0.672052 3 6 0 2.904904 -0.525483 1.359051 4 6 0 0.512292 -0.483412 1.420218 5 6 0 2.935737 -0.632098 2.742745 6 6 0 0.545245 -0.573784 2.803420 7 6 0 1.755781 -0.644608 3.472303 8 8 0 -0.356221 -0.430529 -1.214044 9 14 0 -1.734068 0.372970 -1.361283 10 1 0 1.297841 0.981106 -1.638563 11 6 0 1.613475 -1.864901 -2.089892 12 6 0 3.480393 -0.069306 -1.552627 13 6 0 -2.469859 0.937427 0.271984 14 6 0 -3.444797 0.205837 0.957038 15 6 0 -1.972463 2.089492 0.889404 16 6 0 -3.890049 0.597536 2.214727 17 6 0 -2.411228 2.488030 2.144918 18 6 0 -3.368555 1.736605 2.813689 19 1 0 -3.860346 -0.683804 0.497462 20 1 0 -1.219140 2.682288 0.380241 21 1 0 -4.644371 0.014072 2.728460 22 1 0 -2.004646 3.381412 2.602815 23 1 0 -3.710472 2.041218 3.795159 24 1 0 3.482978 0.488999 -2.495455 25 1 0 4.040298 0.535468 -0.841595 26 6 0 2.991765 -2.149373 -2.687804 27 6 0 4.045418 -1.460237 -1.815962 28 1 0 1.782668 -0.714464 4.552362 29 1 0 3.847006 -0.516256 0.832772 30 1 0 -0.436989 -0.451778 0.918722 31 1 0 3.165888 -3.222118 -2.772227 32 1 0 3.040153 -1.731071 -3.695778 33 1 0 4.170926 -2.014744 -0.881220 34 1 0 1.319952 -2.606071 -1.343125 35 1 0 0.812639 -1.821498 -2.820908 36 1 0 3.890259 -0.699140 3.248811 37 1 0 -0.388946 -0.587268 3.350508 38 1 0 5.016603 -1.432561 -2.311716 39 8 0 -1.447028 1.724150 -2.271312 40 1 0 -2.215933 2.263746 -2.469926 41 8 0 -2.967970 -0.488806 -2.041893 42 1 0 -2.730100 -1.144747 -2.700502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835968 0.000000 3 C 2.822589 1.400425 0.000000 4 C 2.823683 1.394026 2.393763 0.000000 5 C 4.121359 2.425478 1.388138 2.764828 0.000000 6 C 4.121416 2.422027 2.767043 1.386544 2.391973 7 C 4.644507 2.808659 2.408424 2.404850 1.387338 8 O 2.011687 2.781176 4.155090 2.774247 5.151097 9 Si 3.450881 4.062157 5.452292 3.676448 6.297641 10 H 1.392562 2.739693 3.719967 3.481097 4.947827 11 C 1.842030 3.109459 3.918806 3.929629 5.159706 12 C 1.885470 2.880843 3.002858 4.221245 4.366189 13 C 4.525397 4.397507 5.675376 3.497206 6.147238 14 C 5.535775 5.180595 6.404307 4.043285 6.678481 15 C 4.785461 4.453552 5.554041 3.616021 5.910360 16 C 6.542841 5.879120 6.940082 4.602206 6.955729 17 C 5.918590 5.247321 6.161178 4.231032 6.219536 18 C 6.707563 5.906163 6.825636 4.683077 6.734975 19 H 5.766385 5.556192 6.821730 4.473432 7.157563 20 H 4.398360 4.274746 5.315600 3.755138 5.816320 21 H 7.401427 6.672959 7.691420 5.343235 7.607613 22 H 6.392628 5.652618 6.396441 4.761342 6.366728 23 H 7.656072 6.711359 7.502385 5.463135 7.240600 24 H 2.396761 3.757163 4.027476 5.010294 5.384707 25 H 2.545389 2.962157 2.693990 4.312857 3.928200 26 C 2.766467 3.989573 4.361376 5.079277 5.638806 27 C 2.752840 3.576772 3.500750 4.889787 4.764349 28 H 5.727062 3.891278 3.390038 3.387856 2.147339 29 H 2.974244 2.166701 1.079172 3.386220 2.119393 30 H 2.947398 2.138980 3.371583 1.074074 3.838601 31 H 3.685692 4.668751 4.940386 5.667334 6.097221 32 H 3.240007 4.751643 5.198368 5.841245 6.532475 33 H 3.074992 3.326263 2.973134 4.585542 4.070691 34 H 2.359268 2.982439 3.760675 3.576878 4.816811 35 H 2.419546 3.857384 4.850700 4.457334 6.072599 36 H 4.960663 3.399858 2.138287 3.847200 1.082455 37 H 4.955893 3.392441 3.849567 2.132847 3.380074 38 H 3.743188 4.579625 4.330889 5.925962 5.524339 39 O 3.851353 4.813150 6.097516 4.726485 7.064086 40 H 4.808155 5.693138 6.975947 5.488471 7.880201 41 O 4.705667 5.389164 6.786635 4.909019 7.600464 42 H 4.723490 5.602660 6.972570 5.284960 7.873593 6 7 8 9 10 6 C 0.000000 7 C 1.384853 0.000000 8 O 4.119852 5.144729 0.000000 9 Si 4.841112 6.047980 1.601796 0.000000 10 H 4.766057 5.382713 2.215593 3.104703 0.000000 11 C 5.172292 5.696260 2.589254 4.092063 2.898807 12 C 5.276812 5.343705 3.868427 5.236680 2.423693 13 C 4.216963 5.531809 2.923534 1.878181 4.224649 14 C 4.465128 5.839164 3.828558 2.886025 5.461757 15 C 4.134652 5.295892 3.658858 2.840576 4.279489 16 C 4.624974 5.916065 5.030043 4.181690 6.473729 17 C 4.306862 5.379530 4.901395 4.150358 5.508424 18 C 4.544869 5.688829 5.476610 4.686303 6.493733 19 H 4.973809 6.355478 3.907978 3.015421 5.825926 20 H 4.425704 5.429479 3.602222 2.937857 3.647571 21 H 5.223342 6.476813 5.842023 5.032362 7.437467 22 H 4.710176 5.577245 5.640622 4.983775 5.887034 23 H 5.092436 6.099002 6.515570 5.768719 7.465411 24 H 6.151249 6.315252 4.150541 5.340166 2.398178 25 H 5.170297 5.022082 4.516774 5.799981 2.890471 26 C 6.214619 6.460564 4.041708 5.518638 3.710820 27 C 5.863080 5.820089 4.560376 6.080282 3.679784 28 H 2.147046 1.082650 6.156859 6.965712 6.437202 29 H 3.845568 3.369988 4.675888 6.062424 3.853289 30 H 2.128792 3.371380 2.134401 2.749735 3.406244 31 H 6.705915 6.901168 4.756696 6.238989 4.737288 32 H 7.057156 7.362838 4.402927 5.715771 3.824094 33 H 5.366424 5.163657 4.807865 6.387534 4.219396 34 H 4.682329 5.217819 2.749400 4.266386 3.599391 35 H 5.767266 6.471406 2.425498 3.664957 3.080252 36 H 3.376863 2.146839 6.166183 7.350880 5.781892 37 H 1.082681 2.148948 4.567360 4.993234 5.495077 38 H 6.848004 6.686457 5.574602 7.052291 4.484208 39 O 5.916296 6.989858 2.636346 1.654156 2.913210 40 H 6.594230 7.716419 3.506406 2.244174 3.831832 41 O 5.985563 7.262538 2.740431 1.651788 4.529951 42 H 6.430167 7.647012 2.890496 2.255893 4.676674 11 12 13 14 15 11 C 0.000000 12 C 2.645411 0.000000 13 C 5.486813 6.304618 0.000000 14 C 6.257624 7.371050 1.398223 0.000000 15 C 6.113296 6.352761 1.398522 2.391756 0.000000 16 C 7.408247 8.304279 2.430374 1.390489 2.767589 17 C 7.285593 7.411006 2.432219 2.772675 1.388403 18 C 7.863624 8.320704 2.811868 2.407533 2.403429 19 H 6.168639 7.646366 2.147716 1.084136 3.377704 20 H 5.899338 5.778655 2.149547 3.379208 1.085426 21 H 8.118355 9.184032 3.408131 2.147949 3.850789 22 H 7.914297 7.698104 3.409143 3.855761 2.146129 23 H 8.845112 9.206610 3.894899 3.390301 3.386209 24 H 3.033210 1.095735 6.579975 7.745576 6.616698 25 H 3.634486 1.088490 6.616930 7.705218 6.447065 26 C 1.529087 2.419517 6.936715 7.762810 7.443652 27 C 2.480551 1.524234 7.249630 8.158961 7.492294 28 H 6.743269 6.369411 6.255747 6.410905 5.948146 29 H 3.917841 2.454445 6.506186 7.328524 6.376469 30 H 3.905519 4.647552 2.545725 3.079096 2.969275 31 H 2.172005 3.395080 7.637453 8.328232 8.247630 32 H 2.152252 2.747430 7.295495 8.213092 7.794031 33 H 2.832648 2.170795 7.358343 8.143059 7.597440 34 H 1.092314 3.338649 5.433932 5.991695 6.154063 35 H 1.085176 3.434476 5.287007 6.042245 6.067871 36 H 5.919839 4.859885 7.210474 7.737845 6.907588 37 H 5.936328 6.267440 4.016491 3.961811 3.966057 38 H 3.437645 2.189663 8.266768 9.217613 8.455713 39 O 4.720263 5.292681 2.851924 4.088838 3.224854 40 H 5.643981 6.223560 3.056415 4.182006 3.372647 41 O 4.783887 6.480490 2.763383 3.115041 4.028792 42 H 4.445010 6.406592 3.638523 3.963895 4.890986 16 17 18 19 20 16 C 0.000000 17 C 2.401198 0.000000 18 C 1.388593 1.388657 0.000000 19 H 2.142828 3.856758 3.386022 0.000000 20 H 3.852958 2.138433 3.381711 4.280219 0.000000 21 H 1.083214 3.383476 2.145248 2.465579 4.936163 22 H 3.384572 1.083102 2.147116 4.939849 2.458786 23 H 2.148077 2.147317 1.083042 4.280539 4.275438 24 H 8.749807 7.763431 8.757113 8.016072 5.932121 25 H 8.499139 7.372513 8.348349 8.105545 5.810629 26 C 8.884801 8.605408 9.263958 7.697092 7.105601 27 C 9.135235 8.541994 9.307011 8.273806 7.049779 28 H 6.274202 5.800045 5.963710 6.948868 6.160793 29 H 7.938033 7.064911 7.814329 7.716462 6.008436 30 H 3.834620 3.747485 4.119951 3.456973 3.274765 31 H 9.446995 9.374878 9.924230 8.154868 8.001783 32 H 9.401286 9.035048 9.770848 8.142291 7.364322 33 H 9.021542 8.529785 9.196127 8.256724 7.259904 34 H 7.075699 7.213738 7.623650 5.823947 6.114222 35 H 7.302371 7.322894 7.867094 5.843177 5.887237 36 H 7.955117 7.147403 7.668935 8.224477 6.765257 37 H 3.866715 3.873052 3.816626 4.494420 4.494631 38 H 10.195020 9.508170 10.325903 9.340896 7.941228 39 O 5.230885 4.584352 5.435959 4.391862 2.828550 40 H 5.246417 4.624417 5.433507 4.494166 3.048316 41 O 4.488784 5.167292 5.356267 2.698645 4.356716 42 H 5.342331 6.064391 6.254287 3.422995 5.140055 21 22 23 24 25 21 H 0.000000 22 H 4.280527 0.000000 23 H 2.473729 2.475408 0.000000 24 H 9.673088 8.029473 9.681267 0.000000 25 H 9.404287 7.516961 9.156484 1.745857 0.000000 26 C 9.608693 9.140260 10.223006 2.690593 3.422905 27 C 9.916541 8.920226 10.193071 2.139525 2.220868 28 H 6.720433 5.909373 6.192070 7.349224 5.979464 29 H 8.716557 7.250290 8.510692 3.495733 1.986703 30 H 4.603718 4.470689 5.020419 5.282784 4.911158 31 H 10.086160 9.961532 10.868192 3.734908 4.314092 32 H 10.167018 9.552997 10.766394 2.562338 3.779398 33 H 9.739370 8.910370 10.021765 3.057409 2.553862 34 H 7.682193 7.904008 8.561800 3.947911 4.185819 35 H 7.996484 8.026465 8.896710 3.546128 4.459905 36 H 8.580171 7.198480 8.098097 5.879977 4.275299 37 H 4.342487 4.349708 4.259013 7.094042 6.201005 38 H 10.992294 9.829796 11.203700 2.465392 2.643401 39 O 6.176171 5.178279 6.482729 5.087318 5.793773 40 H 6.162918 5.198704 6.444723 5.968917 6.691699 41 O 5.081287 6.122083 6.404960 6.540378 7.183709 42 H 5.872045 7.009820 7.301035 6.427559 7.219207 26 27 28 29 30 26 C 0.000000 27 C 1.531405 0.000000 28 H 7.479364 6.799395 0.000000 29 H 3.974037 2.818912 4.258653 0.000000 30 H 5.257872 5.346724 4.266055 4.285343 0.000000 31 H 1.090059 2.189119 7.864556 4.558688 5.854794 32 H 1.092396 2.148863 8.405151 4.757578 5.917830 33 H 2.161548 1.094063 6.076044 2.299600 5.188019 34 H 2.193557 2.994106 6.208788 3.935462 3.583821 35 H 2.207670 3.404597 7.518749 4.925487 4.174031 36 H 6.176881 5.123989 2.478188 2.423336 4.920933 37 H 7.094405 6.864260 2.485265 4.928217 2.436032 38 H 2.180649 1.090751 7.621651 3.477841 6.413995 39 O 5.905974 6.365110 7.933493 6.533113 3.991386 40 H 6.829583 7.314385 8.612264 7.442813 4.692723 41 O 6.220379 7.083948 8.130417 7.396510 3.895186 42 H 5.809404 6.840292 8.553026 7.492487 4.340201 31 32 33 34 35 31 H 0.000000 32 H 1.758402 0.000000 33 H 2.458407 3.046449 0.000000 34 H 2.414400 3.042974 2.948063 0.000000 35 H 2.738957 2.394868 3.883017 1.748360 0.000000 36 H 6.568335 7.072119 4.343586 5.597208 6.897312 37 H 7.554281 7.919416 6.382604 5.387587 6.407301 38 H 2.615288 2.431273 1.760802 3.997564 4.252512 39 O 6.781997 5.839730 6.890072 5.221927 4.240256 40 H 7.690910 6.714739 7.849932 6.122685 5.097515 41 O 6.754894 6.354218 7.391852 4.832945 4.083618 42 H 6.251663 5.884741 7.189635 4.514517 3.608808 36 37 38 39 40 36 H 0.000000 37 H 4.281875 0.000000 38 H 5.720666 7.873707 0.000000 39 O 8.051753 6.169851 7.193399 0.000000 40 H 8.875147 6.733767 8.123872 0.960118 0.000000 41 O 8.664357 5.978215 8.044680 2.695009 2.885362 42 H 8.911904 6.512028 7.761791 3.171916 3.454758 41 42 41 O 0.000000 42 H 0.959482 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3753032 0.2029643 0.1483741 Leave Link 202 at Fri Mar 2 06:44:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2023.5392313081 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030892774 Hartrees. Nuclear repulsion after empirical dispersion term = 2023.5361420307 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3526 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 392.443 Ang**2 GePol: Cavity volume = 495.275 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152108249 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2023.5209312057 Hartrees. Leave Link 301 at Fri Mar 2 06:44:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44330 LenP2D= 95716. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 06:44:12 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 06:44:13 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000021 -0.000018 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45810906202 Leave Link 401 at Fri Mar 2 06:44:21 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2817. Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 1769 164. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-14 for 1347 1323. E= -1478.99716391046 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99716391046 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.76D-03 OVMax= 1.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 E= -1478.99719775993 Delta-E= -0.000033849464 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99719775993 IErMin= 2 ErrMin= 5.32D-05 ErrMax= 5.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 3.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.100D+01 Coeff: -0.468D-02 0.100D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=3.45D-04 DE=-3.38D-05 OVMax= 7.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.52D-06 CP: 1.00D+00 1.07D+00 E= -1478.99719878701 Delta-E= -0.000001027081 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99719878701 IErMin= 3 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.539D+00 0.512D+00 Coeff: -0.503D-01 0.539D+00 0.512D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.84D-04 DE=-1.03D-06 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.12D+00 9.24D-01 E= -1478.99720002113 Delta-E= -0.000001234117 Rises=F Damp=F DIIS: error= 9.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99720002113 IErMin= 4 ErrMin= 9.65D-06 ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.315D-01 0.176D+00 0.806D+00 Coeff: -0.127D-01 0.315D-01 0.176D+00 0.806D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=5.92D-05 DE=-1.23D-06 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.12D+00 1.04D+00 9.71D-01 E= -1478.99720009778 Delta-E= -0.000000076658 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99720009778 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-04-0.417D-01 0.102D-01 0.285D+00 0.746D+00 Coeff: -0.487D-04-0.417D-01 0.102D-01 0.285D+00 0.746D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.91D-05 DE=-7.67D-08 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.12D+00 1.08D+00 1.05D+00 9.34D-01 E= -1478.99720010609 Delta-E= -0.000000008311 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99720010609 IErMin= 6 ErrMin= 7.42D-07 ErrMax= 7.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.208D-01-0.145D-01 0.397D-01 0.315D+00 0.680D+00 Coeff: 0.122D-02-0.208D-01-0.145D-01 0.397D-01 0.315D+00 0.680D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=7.37D-06 DE=-8.31D-09 OVMax= 1.12D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.97D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.01D+00 CP: 9.01D-01 E= -1478.99720010708 Delta-E= -0.000000000985 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99720010708 IErMin= 7 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-03-0.228D-02-0.687D-02-0.209D-01 0.302D-01 0.264D+00 Coeff-Com: 0.735D+00 Coeff: 0.426D-03-0.228D-02-0.687D-02-0.209D-01 0.302D-01 0.264D+00 Coeff: 0.735D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=1.66D-06 DE=-9.85D-10 OVMax= 4.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.03D+00 CP: 1.01D+00 9.12D-01 E= -1478.99720010724 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99720010724 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04 0.142D-02-0.121D-02-0.136D-01-0.214D-01 0.353D-01 Coeff-Com: 0.302D+00 0.697D+00 Coeff: 0.485D-04 0.142D-02-0.121D-02-0.136D-01-0.214D-01 0.353D-01 Coeff: 0.302D+00 0.697D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=7.85D-09 MaxDP=5.00D-07 DE=-1.58D-10 OVMax= 1.77D-06 Error on total polarization charges = 0.00917 SCF Done: E(RM062X) = -1478.99720011 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 KE= 1.473586597837D+03 PE=-7.526660917890D+03 EE= 2.550556188740D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 07:00:10 2018, MaxMem= 3087007744 cpu: 11319.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 07:00:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46077350D+02 Leave Link 801 at Fri Mar 2 07:00:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 07:00:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 07:00:10 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 07:00:11 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 07:00:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44330 LenP2D= 95716. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Fri Mar 2 07:00:33 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 07:00:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 07:05:11 2018, MaxMem= 3087007744 cpu: 3338.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.68411761D+00-5.36536570D-01 8.55122989D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007594584 0.001068422 -0.001351796 2 6 -0.001318782 -0.000020670 -0.000266420 3 6 -0.000951262 0.000132951 -0.000901865 4 6 -0.000720138 -0.000298100 0.000704595 5 6 0.000003395 0.000059424 -0.000924941 6 6 0.000125627 -0.000290213 0.000691324 7 6 0.000543753 -0.000121419 -0.000072095 8 8 0.003209058 0.001115498 0.001115010 9 14 0.003899771 0.000192028 0.001089422 10 1 0.000009911 0.000135612 0.000004554 11 6 -0.001141065 0.000219199 -0.000951581 12 6 -0.002230968 0.000339758 -0.000040424 13 6 0.001064315 -0.000217187 0.000090985 14 6 0.000785189 -0.000242154 -0.000330211 15 6 0.000687947 -0.000079370 0.000129483 16 6 0.000161792 -0.000087232 -0.000601482 17 6 0.000043510 0.000040651 -0.000146291 18 6 -0.000206763 0.000033989 -0.000515865 19 1 0.000093443 -0.000030200 -0.000031894 20 1 0.000077804 -0.000008922 0.000038698 21 1 -0.000001571 -0.000007079 -0.000073549 22 1 -0.000019499 0.000009841 -0.000005908 23 1 -0.000056404 0.000010008 -0.000060006 24 1 -0.000185865 -0.000035488 -0.000042757 25 1 -0.000223852 0.000106164 -0.000040807 26 6 -0.000617609 -0.000113591 0.000540689 27 6 -0.001447972 0.000544341 0.001059857 28 1 0.000107109 -0.000011717 -0.000008685 29 1 -0.000107869 0.000030535 -0.000118595 30 1 -0.000102236 -0.000039572 0.000144382 31 1 -0.000036213 -0.000011496 0.000113147 32 1 0.000028464 -0.000062629 0.000030025 33 1 -0.000163361 0.000073841 0.000110302 34 1 -0.000177892 0.000015657 -0.000116213 35 1 -0.000014970 0.000005141 -0.000170266 36 1 0.000030334 0.000015347 -0.000134466 37 1 0.000039369 -0.000038123 0.000106309 38 1 -0.000094329 0.000040568 0.000141334 39 8 0.002191597 -0.000540760 0.000063436 40 1 0.000154980 -0.000006752 0.000011987 41 8 0.003899933 -0.001953149 0.000790733 42 1 0.000255902 0.000026846 -0.000070155 ------------------------------------------------------------------- Cartesian Forces: Max 0.007594584 RMS 0.001040025 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 07:05:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 300 Point Number: 102 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.648794 -0.277305 -1.156421 2 6 1.687678 -0.438403 0.672052 3 6 2.904904 -0.525483 1.359051 4 6 0.512292 -0.483412 1.420218 5 6 2.935737 -0.632098 2.742745 6 6 0.545245 -0.573784 2.803420 7 6 1.755781 -0.644608 3.472303 8 8 -0.356221 -0.430529 -1.214044 9 14 -1.734068 0.372970 -1.361283 10 1 1.297841 0.981106 -1.638563 11 6 1.613475 -1.864901 -2.089892 12 6 3.480393 -0.069306 -1.552627 13 6 -2.469859 0.937427 0.271984 14 6 -3.444797 0.205837 0.957038 15 6 -1.972463 2.089492 0.889404 16 6 -3.890049 0.597536 2.214727 17 6 -2.411228 2.488030 2.144918 18 6 -3.368555 1.736605 2.813689 19 1 -3.860346 -0.683804 0.497462 20 1 -1.219140 2.682288 0.380241 21 1 -4.644371 0.014072 2.728460 22 1 -2.004646 3.381412 2.602815 23 1 -3.710472 2.041218 3.795159 24 1 3.482978 0.488999 -2.495455 25 1 4.040298 0.535468 -0.841595 26 6 2.991765 -2.149373 -2.687804 27 6 4.045418 -1.460237 -1.815962 28 1 1.782668 -0.714464 4.552362 29 1 3.847006 -0.516256 0.832772 30 1 -0.436989 -0.451778 0.918722 31 1 3.165888 -3.222118 -2.772227 32 1 3.040153 -1.731071 -3.695778 33 1 4.170926 -2.014744 -0.881220 34 1 1.319952 -2.606071 -1.343125 35 1 0.812639 -1.821498 -2.820908 36 1 3.890259 -0.699140 3.248811 37 1 -0.388946 -0.587268 3.350508 38 1 5.016603 -1.432561 -2.311716 39 8 -1.447028 1.724150 -2.271312 40 1 -2.215933 2.263746 -2.469926 41 8 -2.967970 -0.488806 -2.041893 42 1 -2.730100 -1.144747 -2.700502 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.36586 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. Point Number103 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 07:05:12 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.643398 -0.276549 -1.157373 2 6 0 1.685256 -0.438444 0.671567 3 6 0 2.903159 -0.525232 1.357397 4 6 0 0.510972 -0.483971 1.421513 5 6 0 2.935746 -0.631984 2.741051 6 6 0 0.545478 -0.574326 2.804691 7 6 0 1.756782 -0.644833 3.472171 8 8 0 -0.351822 -0.429009 -1.212506 9 14 0 -1.731003 0.373128 -1.360427 10 1 0 1.298008 0.984195 -1.638500 11 6 0 1.611373 -1.864494 -2.091629 12 6 0 3.476286 -0.068672 -1.552712 13 6 0 -2.467900 0.937036 0.272149 14 6 0 -3.443346 0.205393 0.956425 15 6 0 -1.971193 2.089349 0.889644 16 6 0 -3.889748 0.597373 2.213615 17 6 0 -2.411147 2.488104 2.144650 18 6 0 -3.368936 1.736666 2.812734 19 1 0 -3.858292 -0.684468 0.496753 20 1 0 -1.217428 2.682099 0.381087 21 1 0 -4.644402 0.013911 2.726843 22 1 0 -2.005073 3.381631 2.602692 23 1 0 -3.711717 2.041439 3.793849 24 1 0 3.478896 0.488242 -2.496426 25 1 0 4.035425 0.537823 -0.842478 26 6 0 2.990618 -2.149580 -2.686805 27 6 0 4.042748 -1.459229 -1.814023 28 1 0 1.785014 -0.714723 4.552194 29 1 0 3.844677 -0.515573 0.830168 30 1 0 -0.439239 -0.452661 0.921866 31 1 0 3.165094 -3.222397 -2.769743 32 1 0 3.040756 -1.732432 -3.695170 33 1 0 4.167352 -2.013117 -0.878792 34 1 0 1.316038 -2.605744 -1.345630 35 1 0 0.812266 -1.821371 -2.824660 36 1 0 3.890944 -0.698795 3.245882 37 1 0 -0.388093 -0.588117 3.352840 38 1 0 5.014542 -1.431669 -2.308644 39 8 0 -1.443992 1.723406 -2.271229 40 1 0 -2.212510 2.263625 -2.469664 41 8 0 -2.962595 -0.491491 -2.040793 42 1 0 -2.724387 -1.144420 -2.702271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836568 0.000000 3 C 2.823634 1.400422 0.000000 4 C 2.824193 1.394071 2.393401 0.000000 5 C 4.122403 2.425685 1.388148 2.764528 0.000000 6 C 4.122142 2.422350 2.766898 1.386555 2.391810 7 C 4.645554 2.809109 2.408475 2.404811 1.387321 8 O 2.001796 2.774799 4.148320 2.772272 5.145864 9 Si 3.442367 4.056904 5.446932 3.674270 6.293720 10 H 1.392930 2.740488 3.718908 3.484052 4.947190 11 C 1.842669 3.110359 3.918943 3.931780 5.160217 12 C 1.886527 2.879572 3.000943 4.220376 4.364161 13 C 4.518749 4.393197 5.671354 3.494850 6.144647 14 C 5.529500 5.176700 6.400993 4.040812 6.676743 15 C 4.780484 4.450496 5.551048 3.614693 5.908588 16 C 6.537813 5.876351 6.938078 4.600333 6.955349 17 C 5.914896 5.245491 6.159692 4.230241 6.219317 18 C 6.703602 5.904283 6.824468 4.681924 6.735329 19 H 5.759438 5.551758 6.817865 4.470554 7.155319 20 H 4.393721 4.271737 5.312192 3.754178 5.813900 21 H 7.396481 6.670335 7.689716 5.341317 7.607630 22 H 6.389970 5.651614 6.395708 4.761150 6.367098 23 H 7.652772 6.710126 7.502045 5.462305 7.241847 24 H 2.397295 3.756604 4.026234 5.010392 5.383409 25 H 2.546400 2.961203 2.692873 4.311784 3.926757 26 C 2.768105 3.988812 4.359097 5.079486 5.636287 27 C 2.754415 3.574623 3.496987 4.888074 4.760093 28 H 5.728107 3.891728 3.390115 3.387859 2.147387 29 H 2.975413 2.166610 1.079129 3.385893 2.119240 30 H 2.948156 2.139236 3.371435 1.074025 3.838244 31 H 3.686912 4.667219 4.937266 5.666566 6.093578 32 H 3.242317 4.751861 5.196605 5.842851 6.530464 33 H 3.076299 3.323252 2.968590 4.582445 4.065420 34 H 2.359609 2.983722 3.762158 3.578705 4.818728 35 H 2.420145 3.859819 4.851949 4.461996 6.074615 36 H 4.961694 3.399991 2.138275 3.846905 1.082460 37 H 4.956415 3.392699 3.849426 2.132883 3.379958 38 H 3.744908 4.577368 4.326595 5.924048 5.519086 39 O 3.843498 4.808934 6.092703 4.725542 7.060660 40 H 4.800273 5.688681 6.970953 5.487067 7.876588 41 O 4.694870 5.381657 6.779078 4.904415 7.594484 42 H 4.713539 5.596976 6.966604 5.282929 7.869527 6 7 8 9 10 6 C 0.000000 7 C 1.384831 0.000000 8 O 4.118754 5.141886 0.000000 9 Si 4.840273 6.046064 1.602324 0.000000 10 H 4.768358 5.383602 2.213720 3.102520 0.000000 11 C 5.174420 5.697771 2.586041 4.088163 2.901473 12 C 5.275631 5.342107 3.860051 5.229533 2.420905 13 C 4.216448 5.530857 2.923707 1.877848 4.223135 14 C 4.464837 5.838937 3.829392 2.885837 5.460824 15 C 4.134756 5.295564 3.658349 2.840057 4.277915 16 C 4.625309 5.916953 5.030773 4.181416 6.473116 17 C 4.307641 5.380449 4.901108 4.149853 5.507431 18 C 4.545700 5.690288 5.476831 4.685865 6.493079 19 H 4.973118 6.354820 3.909240 3.015458 5.825047 20 H 4.425608 5.428554 3.601084 2.937342 3.645412 21 H 5.223691 6.478010 5.843021 5.032168 7.437064 22 H 4.711233 5.578526 5.640031 4.983224 5.886065 23 H 5.093562 6.101148 6.515796 5.768279 7.464953 24 H 6.151085 6.314562 4.142971 5.333554 2.395471 25 H 5.168989 5.020666 4.507729 5.791984 2.885541 26 C 6.214231 6.459071 4.038048 5.515164 3.712737 27 C 5.860586 5.816591 4.553617 6.074494 3.678957 28 H 2.147074 1.082650 6.154630 6.964545 6.438027 29 H 3.845374 3.369895 4.668042 6.056129 3.850863 30 H 2.128263 3.370978 2.136292 2.749443 3.411459 31 H 6.704401 6.898455 4.753600 6.235843 4.739318 32 H 7.058032 7.362217 4.401377 5.714376 3.827156 33 H 5.362475 5.158869 4.800385 6.380965 4.218313 34 H 4.684611 5.220214 2.745479 4.261262 3.601910 35 H 5.771992 6.475063 2.427512 3.664426 3.084496 36 H 3.376726 2.146804 6.160444 7.346658 5.780394 37 H 1.082688 2.148940 4.568262 4.994225 5.498053 38 H 6.844981 6.682061 5.568187 7.046898 4.483092 39 O 5.916294 6.988574 2.635645 1.653840 2.909527 40 H 6.593883 7.714908 3.506121 2.244156 3.827730 41 O 5.982654 7.258705 2.739725 1.651449 4.526834 42 H 6.429903 7.645534 2.891414 2.256171 4.673571 11 12 13 14 15 11 C 0.000000 12 C 2.644486 0.000000 13 C 5.484203 6.298802 0.000000 14 C 6.255017 7.365608 1.398224 0.000000 15 C 6.111926 6.348006 1.398514 2.391857 0.000000 16 C 7.406635 8.299836 2.430291 1.390486 2.767624 17 C 7.285042 7.407391 2.432138 2.772740 1.388382 18 C 7.862862 8.317056 2.811734 2.407533 2.403403 19 H 6.165178 7.640389 2.147769 1.084127 3.377805 20 H 5.898131 5.773843 2.149604 3.379320 1.085424 21 H 8.116699 9.179705 3.408056 2.147925 3.850817 22 H 7.914364 7.695276 3.409060 3.855816 2.146084 23 H 8.844798 9.203568 3.894760 3.390290 3.386167 24 H 3.030985 1.095791 6.575014 7.740776 6.613055 25 H 3.634217 1.088533 6.610219 7.699258 6.441036 26 C 1.528995 2.419135 6.933832 7.759827 7.441712 27 C 2.480502 1.524077 7.244497 8.154014 7.487971 28 H 6.744814 6.367704 6.255747 6.411857 5.948630 29 H 3.917159 2.452254 6.501544 7.324684 6.372872 30 H 3.908892 4.647829 2.543394 3.075530 2.968120 31 H 2.172048 3.394700 7.634436 8.324996 8.245436 32 H 2.152190 2.747346 7.294585 8.211947 7.793983 33 H 2.833036 2.170853 7.352185 8.137107 7.592057 34 H 1.092333 3.338605 5.430164 5.987794 6.151929 35 H 1.085249 3.433192 5.287582 6.042731 6.069384 36 H 5.919825 4.857520 7.207907 7.736341 6.905813 37 H 5.938792 6.266393 4.017754 3.963210 3.967666 38 H 3.437440 2.189846 8.261851 9.212845 8.451456 39 O 4.715987 5.285542 2.852286 4.088952 3.225364 40 H 5.639712 6.216334 3.056567 4.182028 3.372470 41 O 4.775866 6.471181 2.763170 3.114495 4.028780 42 H 4.437364 6.397426 3.639425 3.965470 4.891463 16 17 18 19 20 16 C 0.000000 17 C 2.401226 0.000000 18 C 1.388588 1.388653 0.000000 19 H 2.142830 3.856814 3.386019 0.000000 20 H 3.852991 2.138399 3.381677 4.280342 0.000000 21 H 1.083206 3.383492 2.145245 2.465563 4.936189 22 H 3.384594 1.083092 2.147126 4.939895 2.458711 23 H 2.148060 2.147289 1.083038 4.280525 4.275379 24 H 8.746046 7.760905 8.754345 8.010538 5.928621 25 H 8.494211 7.367823 8.344002 8.099278 5.804093 26 C 8.882528 8.604076 9.262385 7.693450 7.103854 27 C 9.131044 8.538459 9.303423 8.268397 7.045463 28 H 6.276422 5.801909 5.966426 6.949419 6.160454 29 H 7.935609 7.062950 7.812769 7.712031 6.004305 30 H 3.831083 3.745894 4.117239 3.453170 3.274865 31 H 9.444326 9.373129 9.922193 8.151015 7.999832 32 H 9.400724 9.035467 9.770958 8.140474 7.364516 33 H 9.016346 8.525188 9.191511 8.250357 7.254529 34 H 7.073075 7.212576 7.622171 5.818881 6.112388 35 H 7.303661 7.325026 7.869072 5.842812 5.888779 36 H 7.955174 7.147404 7.669742 8.222443 6.762614 37 H 3.868437 3.874998 3.818607 4.495420 4.495935 38 H 10.190889 9.504594 10.322285 9.335724 7.936951 39 O 5.231013 4.584772 5.436200 4.391860 2.829347 40 H 5.246201 4.624039 5.433115 4.494384 3.048293 41 O 4.488343 5.167205 5.355980 2.697898 4.356924 42 H 5.343954 6.065145 6.255508 3.425062 5.140066 21 22 23 24 25 21 H 0.000000 22 H 4.280539 0.000000 23 H 2.473717 2.475400 0.000000 24 H 9.669308 8.027866 9.679096 0.000000 25 H 9.399678 7.512926 9.152847 1.745774 0.000000 26 C 9.606343 9.139475 10.221781 2.689380 3.422761 27 C 9.912426 8.917255 10.189928 2.139216 2.220848 28 H 6.723110 5.911467 6.195609 7.348430 5.977935 29 H 8.714482 7.249111 8.510041 3.493948 1.985894 30 H 4.599895 4.469766 5.017762 5.284109 4.910864 31 H 10.083372 9.960265 10.866428 3.733902 4.314056 32 H 10.166299 9.553905 10.766773 2.561318 3.779057 33 H 9.734293 8.906338 10.017620 3.057369 2.554606 34 H 7.679484 7.903650 8.560892 3.946523 4.186913 35 H 7.997667 8.028996 8.899010 3.543017 4.459102 36 H 8.580763 7.199068 8.099976 5.878175 4.273732 37 H 4.344017 4.351580 4.260931 7.094087 6.199673 38 H 10.988223 9.826702 11.200469 2.465670 2.643333 39 O 6.176223 5.178767 6.482969 5.080470 5.785409 40 H 6.162710 5.198246 6.444267 5.961947 6.683025 41 O 5.080773 6.122081 6.404683 6.531485 7.174101 42 H 5.873965 7.010363 7.302334 6.417841 7.209981 26 27 28 29 30 26 C 0.000000 27 C 1.531441 0.000000 28 H 7.477660 6.795614 0.000000 29 H 3.970957 2.814510 4.258562 0.000000 30 H 5.259844 5.346632 4.265591 4.285359 0.000000 31 H 1.090072 2.189164 7.861540 4.555007 5.855821 32 H 1.092395 2.148800 8.404263 4.754548 5.921588 33 H 2.161535 1.094063 6.070994 2.295060 5.186335 34 H 2.193412 2.994802 6.211298 3.936613 3.585847 35 H 2.207248 3.404196 7.522559 4.925281 4.180441 36 H 6.173503 5.118979 2.478234 2.423093 4.920581 37 H 7.094446 6.862045 2.485332 4.928030 2.435282 38 H 2.180520 1.090776 7.616756 3.472745 6.413921 39 O 5.902415 6.359444 7.932847 6.526999 3.992575 40 H 6.826132 7.308746 8.611461 7.436555 4.693098 41 O 6.213480 7.075505 8.127552 7.387959 3.891809 42 H 5.802747 6.832438 8.552579 7.485063 4.339908 31 32 33 34 35 31 H 0.000000 32 H 1.758372 0.000000 33 H 2.458165 3.046307 0.000000 34 H 2.413994 3.042642 2.949429 0.000000 35 H 2.738922 2.394132 3.883268 1.748302 0.000000 36 H 6.563777 7.068906 4.337831 5.598979 6.898544 37 H 7.553184 7.920916 6.378825 5.389851 6.412744 38 H 2.615296 2.430790 1.760764 3.998097 4.251736 39 O 6.778877 5.838099 6.883870 5.216900 4.238211 40 H 7.687986 6.713207 7.843726 6.117587 5.095339 41 O 6.748170 6.349577 7.382528 4.822864 4.078309 42 H 6.245681 5.879497 7.181627 4.505661 3.602937 36 37 38 39 40 36 H 0.000000 37 H 4.281804 0.000000 38 H 5.714222 7.870988 0.000000 39 O 8.047802 6.171566 7.188085 0.000000 40 H 8.871051 6.735168 8.118584 0.960121 0.000000 41 O 8.658111 5.977346 8.036814 2.695371 2.887425 42 H 8.907396 6.513993 7.754255 3.170116 3.454113 41 42 41 O 0.000000 42 H 0.959486 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3754990 0.2031882 0.1485265 Leave Link 202 at Fri Mar 2 07:05:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2024.2446818516 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030902044 Hartrees. Nuclear repulsion after empirical dispersion term = 2024.2415916472 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3521 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.68% GePol: Cavity surface area = 392.371 Ang**2 GePol: Cavity volume = 495.151 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152080447 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2024.2263836025 Hartrees. Leave Link 301 at Fri Mar 2 07:05:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44332 LenP2D= 95724. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 07:05:15 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 07:05:16 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000022 -0.000018 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45808937054 Leave Link 401 at Fri Mar 2 07:05:24 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2188 82. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 9.12D-14 for 1203 1155. E= -1478.99746130743 DIIS: error= 2.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99746130743 IErMin= 1 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 3.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.76D-03 OVMax= 1.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 E= -1478.99749517681 Delta-E= -0.000033869379 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99749517681 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 3.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.100D+01 Coeff: -0.379D-02 0.100D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=3.38D-04 DE=-3.39D-05 OVMax= 7.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-06 CP: 1.00D+00 1.07D+00 E= -1478.99749619725 Delta-E= -0.000001020441 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99749619725 IErMin= 3 ErrMin= 3.12D-05 ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.539D+00 0.512D+00 Coeff: -0.503D-01 0.539D+00 0.512D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.80D-04 DE=-1.02D-06 OVMax= 2.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.12D+00 9.19D-01 E= -1478.99749744052 Delta-E= -0.000001243266 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99749744052 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.322D-01 0.175D+00 0.806D+00 Coeff: -0.128D-01 0.322D-01 0.175D+00 0.806D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=6.76D-07 MaxDP=5.82D-05 DE=-1.24D-06 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.20D-07 CP: 1.00D+00 1.12D+00 1.04D+00 9.73D-01 E= -1478.99749751709 Delta-E= -0.000000076576 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99749751709 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-04-0.414D-01 0.992D-02 0.284D+00 0.748D+00 Coeff: -0.624D-04-0.414D-01 0.992D-02 0.284D+00 0.748D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=1.93D-05 DE=-7.66D-08 OVMax= 3.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.12D+00 1.08D+00 1.05D+00 9.35D-01 E= -1478.99749752510 Delta-E= -0.000000008006 Rises=F Damp=F DIIS: error= 7.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99749752510 IErMin= 6 ErrMin= 7.84D-07 ErrMax= 7.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.207D-01-0.145D-01 0.392D-01 0.315D+00 0.680D+00 Coeff: 0.122D-02-0.207D-01-0.145D-01 0.392D-01 0.315D+00 0.680D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=7.51D-06 DE=-8.01D-09 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.01D+00 CP: 8.99D-01 E= -1478.99749752615 Delta-E= -0.000000001056 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99749752615 IErMin= 7 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.225D-02-0.682D-02-0.209D-01 0.300D-01 0.262D+00 Coeff-Com: 0.737D+00 Coeff: 0.422D-03-0.225D-02-0.682D-02-0.209D-01 0.300D-01 0.262D+00 Coeff: 0.737D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=1.68D-06 DE=-1.06D-09 OVMax= 3.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.12D+00 1.09D+00 1.07D+00 1.03D+00 CP: 1.00D+00 9.10D-01 E= -1478.99749752628 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99749752628 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04 0.142D-02-0.118D-02-0.134D-01-0.214D-01 0.343D-01 Coeff-Com: 0.301D+00 0.699D+00 Coeff: 0.472D-04 0.142D-02-0.118D-02-0.134D-01-0.214D-01 0.343D-01 Coeff: 0.301D+00 0.699D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=7.78D-09 MaxDP=4.91D-07 DE=-1.28D-10 OVMax= 1.76D-06 Error on total polarization charges = 0.00918 SCF Done: E(RM062X) = -1478.99749753 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 KE= 1.473587492518D+03 PE=-7.528057135859D+03 EE= 2.551245762212D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 07:21:13 2018, MaxMem= 3087007744 cpu: 11329.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 07:21:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46212209D+02 Leave Link 801 at Fri Mar 2 07:21:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 07:21:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 07:21:14 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 07:21:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 07:21:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44332 LenP2D= 95724. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Fri Mar 2 07:21:37 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 07:21:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 07:26:15 2018, MaxMem= 3087007744 cpu: 3334.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.63827514D+00-5.26005616D-01 8.44080695D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007507932 0.001062476 -0.001314264 2 6 -0.001304961 -0.000023203 -0.000258058 3 6 -0.000943575 0.000139389 -0.000891403 4 6 -0.000712590 -0.000308660 0.000700730 5 6 0.000006552 0.000064142 -0.000915403 6 6 0.000128150 -0.000298624 0.000688417 7 6 0.000543393 -0.000122694 -0.000070991 8 8 0.003132062 0.001083728 0.001107428 9 14 0.003849137 0.000208736 0.001075708 10 1 0.000006079 0.000133086 0.000006226 11 6 -0.001142694 0.000219721 -0.000935341 12 6 -0.002221496 0.000348758 -0.000053845 13 6 0.001063149 -0.000208295 0.000088219 14 6 0.000790005 -0.000240359 -0.000334032 15 6 0.000690707 -0.000075126 0.000130431 16 6 0.000166093 -0.000089847 -0.000605736 17 6 0.000045678 0.000040501 -0.000145906 18 6 -0.000206230 0.000032619 -0.000519919 19 1 0.000093880 -0.000030002 -0.000032393 20 1 0.000077978 -0.000008478 0.000038918 21 1 -0.000001056 -0.000007474 -0.000074083 22 1 -0.000019442 0.000009782 -0.000005556 23 1 -0.000056714 0.000009833 -0.000060401 24 1 -0.000186195 -0.000034723 -0.000043583 25 1 -0.000222864 0.000106620 -0.000042221 26 6 -0.000628759 -0.000112512 0.000541668 27 6 -0.001450597 0.000550548 0.001044528 28 1 0.000106687 -0.000011782 -0.000008640 29 1 -0.000106804 0.000031954 -0.000117223 30 1 -0.000100932 -0.000041312 0.000142923 31 1 -0.000036907 -0.000011478 0.000113601 32 1 0.000026757 -0.000063058 0.000030050 33 1 -0.000162925 0.000074706 0.000108993 34 1 -0.000177501 0.000015219 -0.000115509 35 1 -0.000015869 0.000006859 -0.000167410 36 1 0.000030195 0.000016261 -0.000133382 37 1 0.000039674 -0.000039234 0.000105624 38 1 -0.000094946 0.000041045 0.000139299 39 8 0.002201242 -0.000537809 0.000057409 40 1 0.000157411 -0.000004704 0.000012121 41 8 0.003890017 -0.001952516 0.000781409 42 1 0.000256140 0.000025910 -0.000068402 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507932 RMS 0.001029995 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 07:26:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 300 Point Number: 103 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.643398 -0.276549 -1.157373 2 6 1.685256 -0.438444 0.671567 3 6 2.903159 -0.525232 1.357397 4 6 0.510972 -0.483971 1.421513 5 6 2.935746 -0.631984 2.741051 6 6 0.545478 -0.574326 2.804691 7 6 1.756782 -0.644833 3.472171 8 8 -0.351822 -0.429009 -1.212506 9 14 -1.731003 0.373128 -1.360427 10 1 1.298008 0.984195 -1.638500 11 6 1.611373 -1.864494 -2.091629 12 6 3.476286 -0.068672 -1.552712 13 6 -2.467900 0.937036 0.272149 14 6 -3.443346 0.205393 0.956425 15 6 -1.971193 2.089349 0.889644 16 6 -3.889748 0.597373 2.213615 17 6 -2.411147 2.488104 2.144650 18 6 -3.368936 1.736666 2.812734 19 1 -3.858292 -0.684468 0.496753 20 1 -1.217428 2.682099 0.381087 21 1 -4.644402 0.013911 2.726843 22 1 -2.005073 3.381631 2.602692 23 1 -3.711717 2.041439 3.793849 24 1 3.478896 0.488242 -2.496426 25 1 4.035425 0.537823 -0.842478 26 6 2.990618 -2.149580 -2.686805 27 6 4.042748 -1.459229 -1.814023 28 1 1.785014 -0.714723 4.552194 29 1 3.844677 -0.515573 0.830168 30 1 -0.439239 -0.452661 0.921866 31 1 3.165094 -3.222397 -2.769743 32 1 3.040756 -1.732432 -3.695170 33 1 4.167352 -2.013117 -0.878792 34 1 1.316038 -2.605744 -1.345630 35 1 0.812266 -1.821371 -2.824660 36 1 3.890944 -0.698795 3.245882 37 1 -0.388093 -0.588117 3.352840 38 1 5.014542 -1.431669 -2.308644 39 8 -1.443992 1.723406 -2.271229 40 1 -2.212510 2.263625 -2.469664 41 8 -2.962595 -0.491491 -2.040793 42 1 -2.724387 -1.144420 -2.702271 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.47738 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. Point Number104 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 07:26:15 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.638021 -0.275791 -1.158305 2 6 0 1.682841 -0.438489 0.671093 3 6 0 2.901415 -0.524967 1.355750 4 6 0 0.509656 -0.484555 1.422813 5 6 0 2.935761 -0.631860 2.739359 6 6 0 0.545719 -0.574889 2.805967 7 6 0 1.757790 -0.645062 3.472041 8 8 0 -0.347497 -0.427524 -1.210964 9 14 0 -1.727954 0.373300 -1.359574 10 1 0 1.298095 0.987245 -1.638397 11 6 0 1.609249 -1.864081 -2.093351 12 6 0 3.472162 -0.068017 -1.552823 13 6 0 -2.465927 0.936658 0.272309 14 6 0 -3.441873 0.204948 0.955800 15 6 0 -1.969908 2.089213 0.889886 16 6 0 -3.889435 0.597203 2.212487 17 6 0 -2.411060 2.488180 2.144380 18 6 0 -3.369319 1.736725 2.811764 19 1 0 -3.856210 -0.685133 0.496026 20 1 0 -1.215696 2.681920 0.381945 21 1 0 -4.644424 0.013739 2.725203 22 1 0 -2.005501 3.381850 2.602576 23 1 0 -3.712979 2.041658 3.792518 24 1 0 3.474773 0.487498 -2.497427 25 1 0 4.030535 0.540208 -0.843400 26 6 0 2.989441 -2.149787 -2.685796 27 6 0 4.040051 -1.458201 -1.812096 28 1 0 1.787371 -0.714986 4.552026 29 1 0 3.842348 -0.514851 0.827572 30 1 0 -0.441480 -0.453590 0.925004 31 1 0 3.164276 -3.222675 -2.767226 32 1 0 3.041326 -1.733814 -3.694557 33 1 0 4.163757 -2.011456 -0.876372 34 1 0 1.312097 -2.605424 -1.348138 35 1 0 0.811867 -1.821202 -2.828382 36 1 0 3.891635 -0.698426 3.242954 37 1 0 -0.387230 -0.588999 3.355179 38 1 0 5.012449 -1.430761 -2.305591 39 8 0 -1.440917 1.722660 -2.271154 40 1 0 -2.209011 2.263556 -2.469398 41 8 0 -2.957190 -0.494197 -2.039696 42 1 0 -2.718619 -1.144112 -2.704011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837165 0.000000 3 C 2.824663 1.400413 0.000000 4 C 2.824706 1.394119 2.393041 0.000000 5 C 4.123433 2.425887 1.388157 2.764232 0.000000 6 C 4.122867 2.422671 2.766754 1.386569 2.391649 7 C 4.646591 2.809555 2.408524 2.404774 1.387304 8 O 1.992003 2.768489 4.141611 2.770333 5.140680 9 Si 3.433892 4.051682 5.441592 3.672123 6.289820 10 H 1.393304 2.741256 3.717839 3.486952 4.946534 11 C 1.843313 3.111250 3.919083 3.933905 5.160725 12 C 1.887561 2.878319 2.999058 4.219521 4.362164 13 C 4.512104 4.388887 5.667323 3.492506 6.142053 14 C 5.523212 5.172790 6.397659 4.038328 6.674994 15 C 4.775508 4.447439 5.548040 3.613381 5.906807 16 C 6.532773 5.873569 6.936059 4.598455 6.954962 17 C 5.911203 5.243661 6.158196 4.229467 6.219095 18 C 6.699636 5.902402 6.823293 4.680781 6.735687 19 H 5.752473 5.547303 6.813977 4.467656 7.153059 20 H 4.389092 4.268732 5.308769 3.753240 5.811466 21 H 7.391521 6.667695 7.687997 5.339387 7.607641 22 H 6.387317 5.650618 6.394968 4.760981 6.367468 23 H 7.649472 6.708896 7.501707 5.461492 7.243106 24 H 2.397815 3.756061 4.025021 5.010498 5.382140 25 H 2.547380 2.960272 2.691797 4.310738 3.925359 26 C 2.769734 3.988038 4.356820 5.079666 5.633763 27 C 2.755954 3.572462 3.493231 4.886340 4.755843 28 H 5.729143 3.892174 3.390189 3.387865 2.147434 29 H 2.976561 2.166515 1.079087 3.385568 2.119085 30 H 2.948917 2.139495 3.371288 1.073980 3.837893 31 H 3.688117 4.665660 4.934132 5.665752 6.089912 32 H 3.244637 4.752079 5.194852 5.844440 6.528455 33 H 3.077557 3.320214 2.964038 4.579316 4.060144 34 H 2.359968 2.985022 3.763674 3.580526 4.820672 35 H 2.420740 3.862230 4.853184 4.466612 6.076612 36 H 4.962708 3.400118 2.138261 3.846613 1.082466 37 H 4.956942 3.392958 3.849286 2.132920 3.379843 38 H 3.746596 4.575100 4.322307 5.922115 5.513837 39 O 3.835635 4.804710 6.087865 4.724608 7.057217 40 H 4.792379 5.684209 6.965922 5.485669 7.872945 41 O 4.684071 5.374139 6.771503 4.899805 7.588491 42 H 4.703563 5.591251 6.960588 5.280858 7.865412 6 7 8 9 10 6 C 0.000000 7 C 1.384809 0.000000 8 O 4.117679 5.139075 0.000000 9 Si 4.839461 6.044169 1.602830 0.000000 10 H 4.770608 5.384451 2.211841 3.100265 0.000000 11 C 5.176526 5.699268 2.582859 4.084266 2.904111 12 C 5.274470 5.340534 3.851740 5.222385 2.418153 13 C 4.215947 5.529911 2.923840 1.877504 4.221519 14 C 4.464544 5.838706 3.830150 2.885623 5.459775 15 C 4.134874 5.295235 3.657834 2.839537 4.276259 16 C 4.625647 5.917843 5.031442 4.181119 6.472396 17 C 4.308437 5.381376 4.900812 4.149343 5.506363 18 C 4.546550 5.691760 5.477018 4.685410 6.492335 19 H 4.972420 6.354154 3.910403 3.015462 5.824043 20 H 4.425525 5.427626 3.599968 2.936839 3.643193 21 H 5.224040 6.479208 5.843946 5.031947 7.436548 22 H 4.712311 5.579817 5.639450 4.982674 5.885043 23 H 5.094714 6.103318 6.515993 5.767824 7.464414 24 H 6.150936 6.313895 4.135456 5.326924 2.392824 25 H 5.167714 5.019290 4.498752 5.783985 2.880640 26 C 6.213818 6.457562 4.034411 5.511683 3.714655 27 C 5.858080 5.813090 4.546892 6.068694 3.678138 28 H 2.147103 1.082651 6.152426 6.963396 6.438813 29 H 3.845181 3.369800 4.660263 6.049849 3.848443 30 H 2.127745 3.370586 2.138193 2.749192 3.416599 31 H 6.702842 6.895704 4.750513 6.232691 4.741341 32 H 7.058893 7.361587 4.399857 5.712977 3.830249 33 H 5.358501 5.154066 4.792932 6.374386 4.217215 34 H 4.686896 5.222622 2.741590 4.256153 3.604402 35 H 5.776679 6.478689 2.429507 3.663868 3.088666 36 H 3.376592 2.146770 6.154755 7.342454 5.778885 37 H 1.082694 2.148932 4.569170 4.995244 5.500969 38 H 6.841945 6.677660 5.561808 7.041492 4.481999 39 O 5.916300 6.987283 2.634931 1.653523 2.905754 40 H 6.593540 7.713382 3.505824 2.244146 3.823523 41 O 5.979743 7.254864 2.738931 1.651103 4.523623 42 H 6.429601 7.644012 2.892216 2.256429 4.670355 11 12 13 14 15 11 C 0.000000 12 C 2.643570 0.000000 13 C 5.481565 6.292963 0.000000 14 C 6.252363 7.360134 1.398224 0.000000 15 C 6.110532 6.343232 1.398506 2.391962 0.000000 16 C 7.404977 8.295371 2.430204 1.390481 2.767661 17 C 7.284465 7.403766 2.432053 2.772805 1.388361 18 C 7.862067 8.313397 2.811593 2.407531 2.403376 19 H 6.161659 7.634373 2.147823 1.084118 3.377907 20 H 5.896909 5.769011 2.149660 3.379433 1.085422 21 H 8.114992 9.175356 3.407978 2.147900 3.850846 22 H 7.914414 7.692445 3.408973 3.855871 2.146039 23 H 8.844454 9.200524 3.894616 3.390276 3.386123 24 H 3.028759 1.095847 6.570016 7.735930 6.609382 25 H 3.633952 1.088576 6.603484 7.693270 6.434984 26 C 1.528904 2.418763 6.930914 7.756790 7.439742 27 C 2.480452 1.523920 7.239327 8.149019 7.483613 28 H 6.746345 6.366024 6.255753 6.412808 5.949113 29 H 3.916495 2.450097 6.496886 7.320821 6.369250 30 H 3.912217 4.648105 2.541099 3.071966 2.967014 31 H 2.172094 3.394325 7.631384 8.321702 8.243207 32 H 2.152132 2.747276 7.293647 8.210754 7.793915 33 H 2.833419 2.170909 7.345989 8.131107 7.586632 34 H 1.092351 3.338594 5.426385 5.983857 6.149790 35 H 1.085324 3.431892 5.288101 6.043147 6.070843 36 H 5.919812 4.855187 7.205333 7.734823 6.904023 37 H 5.941232 6.265366 4.019042 3.964621 3.969302 38 H 3.437234 2.190026 8.256897 9.208027 8.447164 39 O 4.711670 5.278339 2.852657 4.089072 3.225890 40 H 5.635415 6.209031 3.056734 4.182081 3.372292 41 O 4.767791 6.461830 2.762979 3.113956 4.028795 42 H 4.429640 6.388191 3.640322 3.967024 4.891938 16 17 18 19 20 16 C 0.000000 17 C 2.401255 0.000000 18 C 1.388583 1.388650 0.000000 19 H 2.142832 3.856870 3.386016 0.000000 20 H 3.853026 2.138366 3.381643 4.280465 0.000000 21 H 1.083198 3.383508 2.145243 2.465549 4.936216 22 H 3.384617 1.083082 2.147137 4.939942 2.458637 23 H 2.148042 2.147262 1.083035 4.280510 4.275320 24 H 8.742248 7.758359 8.751553 8.004945 5.925097 25 H 8.489265 7.363123 8.339648 8.092977 5.797529 26 C 8.880206 8.602717 9.260776 7.689743 7.102085 27 C 9.126813 8.534897 9.299807 8.262930 7.041115 28 H 6.278648 5.803779 5.969158 6.949966 6.160111 29 H 7.933166 7.060969 7.811194 7.707575 6.000145 30 H 3.827555 3.744347 4.114558 3.449350 3.275019 31 H 9.441602 9.371345 9.920113 8.147095 7.997855 32 H 9.400120 9.035869 9.771040 8.138595 7.364701 33 H 9.011107 8.520556 9.186862 8.243936 7.249114 34 H 7.070418 7.211406 7.620676 5.813764 6.110559 35 H 7.304881 7.327100 7.870986 5.842370 5.890274 36 H 7.955223 7.147397 7.670550 8.220395 6.759951 37 H 3.870177 3.876978 3.820622 4.496424 4.497265 38 H 10.186717 9.500990 10.318639 9.330495 7.932640 39 O 5.231150 4.585209 5.436450 4.391856 2.830166 40 H 5.246008 4.623660 5.432729 4.494638 3.048255 41 O 4.487905 5.167139 5.355701 2.697143 4.357163 42 H 5.345554 6.065891 6.256709 3.427100 5.140081 21 22 23 24 25 21 H 0.000000 22 H 4.280552 0.000000 23 H 2.473703 2.475390 0.000000 24 H 9.665489 8.026252 9.676911 0.000000 25 H 9.395053 7.508889 9.149213 1.745696 0.000000 26 C 9.603939 9.138672 10.220528 2.688178 3.422627 27 C 9.908269 8.914265 10.186765 2.138916 2.220833 28 H 6.725795 5.913569 6.199176 7.347658 5.976448 29 H 8.712388 7.247914 8.509383 3.492196 1.985123 30 H 4.596069 4.468894 5.015137 5.285425 4.910581 31 H 10.080523 9.958972 10.864625 3.732906 4.314024 32 H 10.165530 9.554809 10.767131 2.560317 3.778731 33 H 9.729173 8.902279 10.013452 3.057334 2.555352 34 H 7.676735 7.903293 8.559971 3.945149 4.188039 35 H 7.998777 8.031477 8.901249 3.539872 4.458277 36 H 8.581349 7.199649 8.101866 5.876407 4.272212 37 H 4.345558 4.353488 4.262890 7.094146 6.198373 38 H 10.984109 9.823591 11.197219 2.465961 2.643269 39 O 6.176281 5.179277 6.483220 5.073542 5.776977 40 H 6.162531 5.197780 6.443815 5.954878 6.674259 41 O 5.080258 6.122103 6.404412 6.522530 7.164456 42 H 5.875858 7.010902 7.303614 6.408037 7.200687 26 27 28 29 30 26 C 0.000000 27 C 1.531478 0.000000 28 H 7.475941 6.791832 0.000000 29 H 3.967898 2.810132 4.258467 0.000000 30 H 5.261765 5.346502 4.265137 4.285374 0.000000 31 H 1.090086 2.189206 7.858487 4.551336 5.856780 32 H 1.092394 2.148738 8.403365 4.751543 5.925306 33 H 2.161520 1.094064 6.065933 2.290535 5.184603 34 H 2.193266 2.995516 6.213821 3.937814 3.587840 35 H 2.206836 3.403789 7.526337 4.925075 4.186783 36 H 6.170127 5.113982 2.478280 2.422849 4.920236 37 H 7.094458 6.859815 2.485398 4.927842 2.434550 38 H 2.180393 1.090801 7.611857 3.467670 6.413809 39 O 5.898800 6.353709 7.932197 6.520847 3.993790 40 H 6.822633 7.303033 8.610643 7.430242 4.693507 41 O 6.206516 7.067000 8.124679 7.379388 3.888430 42 H 5.796004 6.824499 8.552086 7.477589 4.339578 31 32 33 34 35 31 H 0.000000 32 H 1.758342 0.000000 33 H 2.457914 3.046162 0.000000 34 H 2.413582 3.042305 2.950818 0.000000 35 H 2.738922 2.393404 3.883517 1.748244 0.000000 36 H 6.559203 7.065699 4.332082 5.600784 6.899762 37 H 7.552038 7.922397 6.375020 5.392112 6.418145 38 H 2.615303 2.430308 1.760725 3.998644 4.250958 39 O 6.775709 5.836419 6.877602 5.211847 4.236094 40 H 7.685027 6.711633 7.837450 6.112478 5.093115 41 O 6.741383 6.344872 7.373146 4.812727 4.072930 42 H 6.239622 5.874172 7.173538 4.496721 3.596978 36 37 38 39 40 36 H 0.000000 37 H 4.281734 0.000000 38 H 5.707791 7.868253 0.000000 39 O 8.043826 6.173301 7.182699 0.000000 40 H 8.866914 6.736591 8.113216 0.960124 0.000000 41 O 8.651850 5.976484 8.028885 2.695758 2.889570 42 H 8.902836 6.515928 7.746633 3.168323 3.453541 41 42 41 O 0.000000 42 H 0.959490 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3756935 0.2034132 0.1486797 Leave Link 202 at Fri Mar 2 07:26:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2024.9537772605 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030911450 Hartrees. Nuclear repulsion after empirical dispersion term = 2024.9506861155 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3523 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 392.299 Ang**2 GePol: Cavity volume = 495.026 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152052482 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2024.9354808673 Hartrees. Leave Link 301 at Fri Mar 2 07:26:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44340 LenP2D= 95745. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 07:26:19 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 07:26:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000017 0.000022 -0.000018 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45807729638 Leave Link 401 at Fri Mar 2 07:26:28 2018, MaxMem= 3087007744 cpu: 96.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 3289 2801. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2329. Iteration 1 A^-1*A deviation from orthogonality is 8.19D-14 for 1220 1155. E= -1478.99775606543 DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99775606543 IErMin= 1 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.77D-03 OVMax= 1.94D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1478.99778991972 Delta-E= -0.000033854293 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99778991972 IErMin= 2 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.100D+01 Coeff: -0.297D-02 0.100D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.32D-04 DE=-3.39D-05 OVMax= 7.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.49D-06 CP: 1.00D+00 1.07D+00 E= -1478.99779093295 Delta-E= -0.000001013223 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99779093295 IErMin= 3 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.538D+00 0.512D+00 Coeff: -0.503D-01 0.538D+00 0.512D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.76D-04 DE=-1.01D-06 OVMax= 2.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.12D+00 9.15D-01 E= -1478.99779218377 Delta-E= -0.000001250826 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99779218377 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.327D-01 0.175D+00 0.806D+00 Coeff: -0.128D-01 0.327D-01 0.175D+00 0.806D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=5.73D-05 DE=-1.25D-06 OVMax= 1.27D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.17D-07 CP: 1.00D+00 1.12D+00 1.03D+00 9.75D-01 E= -1478.99779225993 Delta-E= -0.000000076152 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99779225993 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-09 BMatP= 7.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-04-0.411D-01 0.957D-02 0.282D+00 0.750D+00 Coeff: -0.692D-04-0.411D-01 0.957D-02 0.282D+00 0.750D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=1.94D-05 DE=-7.62D-08 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.12D+00 1.07D+00 1.05D+00 9.37D-01 E= -1478.99779226785 Delta-E= -0.000000007924 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99779226785 IErMin= 6 ErrMin= 8.23D-07 ErrMax= 8.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 7.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.206D-01-0.145D-01 0.385D-01 0.316D+00 0.679D+00 Coeff: 0.121D-02-0.206D-01-0.145D-01 0.385D-01 0.316D+00 0.679D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=7.59D-06 DE=-7.92D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.12D+00 1.08D+00 1.07D+00 1.01D+00 CP: 8.97D-01 E= -1478.99779226895 Delta-E= -0.000000001102 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99779226895 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.221D-02-0.676D-02-0.209D-01 0.299D-01 0.261D+00 Coeff-Com: 0.738D+00 Coeff: 0.419D-03-0.221D-02-0.676D-02-0.209D-01 0.299D-01 0.261D+00 Coeff: 0.738D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=1.71D-06 DE=-1.10D-09 OVMax= 3.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.12D+00 1.08D+00 1.07D+00 1.03D+00 CP: 1.00D+00 9.09D-01 E= -1478.99779226896 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99779226896 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04 0.141D-02-0.115D-02-0.133D-01-0.215D-01 0.334D-01 Coeff-Com: 0.299D+00 0.702D+00 Coeff: 0.457D-04 0.141D-02-0.115D-02-0.133D-01-0.215D-01 0.334D-01 Coeff: 0.299D+00 0.702D+00 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=7.71D-09 MaxDP=4.80D-07 DE=-2.73D-12 OVMax= 1.75D-06 Error on total polarization charges = 0.00919 SCF Done: E(RM062X) = -1478.99779227 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0037 KE= 1.473588638843D+03 PE=-7.529460845547D+03 EE= 2.551938933568D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 07:42:17 2018, MaxMem= 3087007744 cpu: 11327.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 07:42:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46050087D+02 Leave Link 801 at Fri Mar 2 07:42:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 07:42:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 07:42:18 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 07:42:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 07:42:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44340 LenP2D= 95745. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 359 Leave Link 701 at Fri Mar 2 07:42:40 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 07:42:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 07:47:19 2018, MaxMem= 3087007744 cpu: 3333.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.59272680D+00-5.15348690D-01 8.33612723D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007404576 0.001055309 -0.001273640 2 6 -0.001289210 -0.000025383 -0.000249905 3 6 -0.000933029 0.000146245 -0.000878687 4 6 -0.000704103 -0.000319207 0.000696079 5 6 0.000009759 0.000069234 -0.000904946 6 6 0.000130615 -0.000307209 0.000683774 7 6 0.000542750 -0.000124105 -0.000069642 8 8 0.003047086 0.001046932 0.001099088 9 14 0.003790507 0.000224781 0.001059833 10 1 0.000002017 0.000130281 0.000007931 11 6 -0.001143216 0.000220917 -0.000917743 12 6 -0.002208283 0.000357791 -0.000067452 13 6 0.001059834 -0.000198469 0.000084893 14 6 0.000793429 -0.000237956 -0.000337645 15 6 0.000692620 -0.000070398 0.000130948 16 6 0.000170235 -0.000092379 -0.000609202 17 6 0.000047817 0.000040584 -0.000144781 18 6 -0.000205534 0.000031261 -0.000522958 19 1 0.000094293 -0.000029671 -0.000032997 20 1 0.000078047 -0.000007968 0.000039046 21 1 -0.000000581 -0.000007884 -0.000074444 22 1 -0.000019349 0.000009671 -0.000005183 23 1 -0.000056895 0.000009639 -0.000060783 24 1 -0.000186153 -0.000033833 -0.000044496 25 1 -0.000221381 0.000106945 -0.000043599 26 6 -0.000639200 -0.000111488 0.000542002 27 6 -0.001451328 0.000555886 0.001027874 28 1 0.000106134 -0.000011861 -0.000008585 29 1 -0.000105748 0.000033437 -0.000115833 30 1 -0.000099520 -0.000043022 0.000141223 31 1 -0.000037746 -0.000011251 0.000114049 32 1 0.000024962 -0.000063444 0.000030069 33 1 -0.000162264 0.000075514 0.000107540 34 1 -0.000177109 0.000014936 -0.000114637 35 1 -0.000016853 0.000008791 -0.000164386 36 1 0.000030130 0.000017196 -0.000132036 37 1 0.000039787 -0.000040393 0.000104873 38 1 -0.000095451 0.000041353 0.000137124 39 8 0.002209068 -0.000534380 0.000051341 40 1 0.000159513 -0.000002352 0.000012190 41 8 0.003872763 -0.001948603 0.000770070 42 1 0.000256167 0.000024553 -0.000066364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007404576 RMS 0.001017964 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 07:47:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 300 Point Number: 104 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.638021 -0.275791 -1.158305 2 6 1.682841 -0.438489 0.671093 3 6 2.901415 -0.524967 1.355750 4 6 0.509656 -0.484555 1.422813 5 6 2.935761 -0.631860 2.739359 6 6 0.545719 -0.574889 2.805967 7 6 1.757790 -0.645062 3.472041 8 8 -0.347497 -0.427524 -1.210964 9 14 -1.727954 0.373300 -1.359574 10 1 1.298095 0.987245 -1.638397 11 6 1.609249 -1.864081 -2.093351 12 6 3.472162 -0.068017 -1.552823 13 6 -2.465927 0.936658 0.272309 14 6 -3.441873 0.204948 0.955800 15 6 -1.969908 2.089213 0.889886 16 6 -3.889435 0.597203 2.212487 17 6 -2.411060 2.488180 2.144380 18 6 -3.369319 1.736725 2.811764 19 1 -3.856210 -0.685133 0.496026 20 1 -1.215696 2.681920 0.381945 21 1 -4.644424 0.013739 2.725203 22 1 -2.005501 3.381850 2.602576 23 1 -3.712979 2.041658 3.792518 24 1 3.474773 0.487498 -2.497427 25 1 4.030535 0.540208 -0.843400 26 6 2.989441 -2.149787 -2.685796 27 6 4.040051 -1.458201 -1.812096 28 1 1.787371 -0.714986 4.552026 29 1 3.842348 -0.514851 0.827572 30 1 -0.441480 -0.453590 0.925004 31 1 3.164276 -3.222675 -2.767226 32 1 3.041326 -1.733814 -3.694557 33 1 4.163757 -2.011456 -0.876372 34 1 1.312097 -2.605424 -1.348138 35 1 0.811867 -1.821202 -2.828382 36 1 3.891635 -0.698426 3.242954 37 1 -0.387230 -0.588999 3.355179 38 1 5.012449 -1.430761 -2.305591 39 8 -1.440917 1.722660 -2.271154 40 1 -2.209011 2.263556 -2.469398 41 8 -2.957190 -0.494197 -2.039696 42 1 -2.718619 -1.144112 -2.704011 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.58889 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. Point Number105 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 07:47:19 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.632666 -0.275030 -1.159217 2 6 0 1.680430 -0.438538 0.670630 3 6 0 2.899674 -0.524685 1.354109 4 6 0 0.508341 -0.485165 1.424118 5 6 0 2.935783 -0.631725 2.737670 6 6 0 0.545967 -0.575475 2.807246 7 6 0 1.758809 -0.645297 3.471911 8 8 0 -0.343249 -0.426077 -1.209418 9 14 0 -1.724921 0.373487 -1.358726 10 1 0 1.298095 0.990255 -1.638250 11 6 0 1.607103 -1.863661 -2.095057 12 6 0 3.468022 -0.067337 -1.552961 13 6 0 -2.463941 0.936295 0.272465 14 6 0 -3.440379 0.204504 0.955162 15 6 0 -1.968605 2.089084 0.890132 16 6 0 -3.889112 0.597028 2.211340 17 6 0 -2.410968 2.488256 2.144110 18 6 0 -3.369705 1.736782 2.810779 19 1 0 -3.854098 -0.685797 0.495277 20 1 0 -1.213945 2.681751 0.382814 21 1 0 -4.644436 0.013556 2.723537 22 1 0 -2.005932 3.382068 2.602468 23 1 0 -3.714258 2.041875 3.791165 24 1 0 3.470609 0.486765 -2.498459 25 1 0 4.025630 0.542626 -0.844363 26 6 0 2.988231 -2.149995 -2.684775 27 6 0 4.037325 -1.457152 -1.810181 28 1 0 1.789740 -0.715255 4.551857 29 1 0 3.840019 -0.514088 0.824980 30 1 0 -0.443714 -0.454568 0.928135 31 1 0 3.163430 -3.222952 -2.764672 32 1 0 3.041861 -1.735220 -3.693937 33 1 0 4.160138 -2.009761 -0.873957 34 1 0 1.308121 -2.605107 -1.350653 35 1 0 0.811442 -1.820986 -2.832076 36 1 0 3.892332 -0.698032 3.240026 37 1 0 -0.386355 -0.589918 3.357526 38 1 0 5.010322 -1.429836 -2.302554 39 8 0 -1.437797 1.721910 -2.271086 40 1 0 -2.205428 2.263541 -2.469128 41 8 0 -2.951756 -0.496925 -2.038606 42 1 0 -2.712792 -1.143830 -2.705717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837758 0.000000 3 C 2.825676 1.400400 0.000000 4 C 2.825222 1.394170 2.392683 0.000000 5 C 4.124448 2.426085 1.388165 2.763941 0.000000 6 C 4.123592 2.422992 2.766608 1.386584 2.391490 7 C 4.647619 2.809995 2.408569 2.404739 1.387286 8 O 1.982315 2.762248 4.134966 2.768430 5.135547 9 Si 3.425459 4.046491 5.436273 3.670009 6.285943 10 H 1.393685 2.741999 3.716761 3.489796 4.945859 11 C 1.843962 3.112133 3.919227 3.936002 5.161231 12 C 1.888571 2.877086 2.997206 4.218683 4.360198 13 C 4.505465 4.384577 5.663284 3.490174 6.139458 14 C 5.516913 5.168864 6.394306 4.035834 6.673234 15 C 4.770537 4.444380 5.545016 3.612086 5.905016 16 C 6.527723 5.870774 6.934024 4.596570 6.954570 17 C 5.907512 5.241833 6.156690 4.228710 6.218870 18 C 6.695668 5.900519 6.822113 4.679649 6.736048 19 H 5.745490 5.542823 6.810064 4.464737 7.150785 20 H 4.384474 4.265730 5.305328 3.752325 5.809020 21 H 7.386546 6.665039 7.686262 5.337445 7.607647 22 H 6.384672 5.649628 6.394223 4.760837 6.367838 23 H 7.646170 6.707671 7.501371 5.460695 7.244379 24 H 2.398319 3.755535 4.023839 5.010617 5.380902 25 H 2.548327 2.959366 2.690764 4.309719 3.924007 26 C 2.771349 3.987251 4.354545 5.079814 5.631235 27 C 2.757454 3.570287 3.489481 4.884585 4.751597 28 H 5.730169 3.892614 3.390260 3.387872 2.147479 29 H 2.977683 2.166415 1.079045 3.385244 2.118930 30 H 2.949682 2.139756 3.371143 1.073938 3.837551 31 H 3.689305 4.664070 4.930981 5.664886 6.086218 32 H 3.246967 4.752297 5.193110 5.846011 6.526448 33 H 3.078763 3.317144 2.959476 4.576151 4.054859 34 H 2.360346 2.986338 3.765226 3.582338 4.822644 35 H 2.421331 3.864615 4.854405 4.471182 6.078588 36 H 4.963704 3.400241 2.138247 3.846326 1.082471 37 H 4.957475 3.393218 3.849145 2.132961 3.379729 38 H 3.748247 4.572819 4.318023 5.920162 5.508589 39 O 3.827763 4.800476 6.083000 4.723682 7.053754 40 H 4.784473 5.679719 6.960849 5.484277 7.869267 41 O 4.673273 5.366611 6.763912 4.895188 7.582486 42 H 4.693557 5.585478 6.954517 5.278738 7.861241 6 7 8 9 10 6 C 0.000000 7 C 1.384789 0.000000 8 O 4.116626 5.136297 0.000000 9 Si 4.838676 6.042297 1.603314 0.000000 10 H 4.772803 5.385262 2.209956 3.097929 0.000000 11 C 5.178610 5.700751 2.579704 4.080368 2.906715 12 C 5.273330 5.338987 3.843501 5.215238 2.415441 13 C 4.215461 5.528970 2.923931 1.877149 4.219794 14 C 4.464251 5.838471 3.830830 2.885381 5.458602 15 C 4.135006 5.294907 3.657312 2.839017 4.274515 16 C 4.625991 5.918735 5.032045 4.180797 6.471560 17 C 4.309253 5.382309 4.900506 4.148827 5.505217 18 C 4.547420 5.693246 5.477169 4.684939 6.491496 19 H 4.971714 6.353480 3.911458 3.015428 5.822902 20 H 4.425459 5.426697 3.598877 2.936348 3.640908 21 H 5.224389 6.480408 5.844795 5.031698 7.435913 22 H 4.713414 5.581118 5.638880 4.982126 5.883966 23 H 5.095893 6.105511 6.516159 5.767352 7.463789 24 H 6.150804 6.313251 4.128004 5.320278 2.390246 25 H 5.166474 5.017954 4.489850 5.775986 2.875774 26 C 6.213378 6.456035 4.030798 5.508192 3.716577 27 C 5.855559 5.809582 4.540205 6.062882 3.677328 28 H 2.147132 1.082651 6.150248 6.962269 6.439558 29 H 3.844987 3.369702 4.652553 6.043585 3.846028 30 H 2.127238 3.370205 2.140103 2.748982 3.421658 31 H 6.701232 6.892912 4.747433 6.229530 4.743355 32 H 7.059737 7.360947 4.398370 5.711574 3.833377 33 H 5.354500 5.149244 4.785508 6.367794 4.216104 34 H 4.689179 5.225045 2.737725 4.251051 3.606860 35 H 5.781325 6.482284 2.431480 3.663278 3.092753 36 H 3.376459 2.146735 6.149118 7.338270 5.777366 37 H 1.082700 2.148925 4.570085 4.996292 5.503826 38 H 6.838893 6.673252 5.555466 7.036071 4.480934 39 O 5.916313 6.985985 2.634203 1.653205 2.901880 40 H 6.593202 7.711839 3.505514 2.244144 3.819201 41 O 5.976831 7.251016 2.738043 1.650750 4.520312 42 H 6.429253 7.642437 2.892891 2.256663 4.667014 11 12 13 14 15 11 C 0.000000 12 C 2.642663 0.000000 13 C 5.478897 6.287101 0.000000 14 C 6.249657 7.354630 1.398222 0.000000 15 C 6.109111 6.338436 1.398497 2.392069 0.000000 16 C 7.403271 8.290884 2.430113 1.390475 2.767701 17 C 7.283860 7.400129 2.431963 2.772871 1.388339 18 C 7.861236 8.309727 2.811445 2.407527 2.403348 19 H 6.158077 7.628316 2.147875 1.084109 3.378011 20 H 5.895670 5.764158 2.149717 3.379549 1.085421 21 H 8.113231 9.170984 3.407897 2.147875 3.850878 22 H 7.914445 7.689613 3.408884 3.855927 2.145995 23 H 8.844077 9.197478 3.894464 3.390259 3.386078 24 H 3.026531 1.095903 6.564981 7.731036 6.605681 25 H 3.633693 1.088620 6.596727 7.687256 6.428908 26 C 1.528813 2.418402 6.927961 7.753698 7.437741 27 C 2.480400 1.523764 7.234119 8.143972 7.479217 28 H 6.747863 6.364372 6.255766 6.413760 5.949597 29 H 3.915849 2.447973 6.492210 7.316933 6.365600 30 H 3.915492 4.648382 2.538843 3.068405 2.965958 31 H 2.172144 3.393955 7.628292 8.318348 8.240941 32 H 2.152080 2.747222 7.292681 8.209512 7.793829 33 H 2.833799 2.170963 7.339752 8.125054 7.581163 34 H 1.092369 3.338619 5.422591 5.979878 6.147640 35 H 1.085401 3.430574 5.288564 6.043489 6.072243 36 H 5.919803 4.852889 7.202753 7.733293 6.902217 37 H 5.943648 6.264358 4.020359 3.966046 3.970969 38 H 3.437028 2.190202 8.251904 9.203159 8.442836 39 O 4.707306 5.271069 2.853036 4.089197 3.226434 40 H 5.631086 6.201644 3.056917 4.182165 3.372114 41 O 4.759658 6.452437 2.762812 3.113422 4.028838 42 H 4.421827 6.378883 3.641211 3.968554 4.892411 16 17 18 19 20 16 C 0.000000 17 C 2.401286 0.000000 18 C 1.388579 1.388646 0.000000 19 H 2.142834 3.856927 3.386011 0.000000 20 H 3.853064 2.138333 3.381609 4.280589 0.000000 21 H 1.083189 3.383527 2.145241 2.465536 4.936245 22 H 3.384642 1.083072 2.147146 4.939990 2.458567 23 H 2.148024 2.147233 1.083031 4.280494 4.275262 24 H 8.738412 7.755795 8.748739 7.999293 5.921549 25 H 8.484304 7.358413 8.335289 8.086641 5.790938 26 C 8.877833 8.601329 9.259131 7.685966 7.100293 27 C 9.122538 8.531305 9.296159 8.257402 7.036732 28 H 6.280881 5.805659 5.971909 6.950511 6.159764 29 H 7.930702 7.058967 7.809604 7.703091 5.995953 30 H 3.824034 3.742847 4.111908 3.445512 3.275230 31 H 9.438818 9.369523 9.917987 8.143103 7.995849 32 H 9.399471 9.036255 9.771095 8.136649 7.364878 33 H 9.005822 8.515887 9.182178 8.237455 7.243655 34 H 7.067721 7.210224 7.619157 5.808589 6.108731 35 H 7.306027 7.329114 7.872833 5.841848 5.891719 36 H 7.955265 7.147381 7.671359 8.218331 6.757267 37 H 3.871936 3.878994 3.822674 4.497432 4.498626 38 H 10.182502 9.497359 10.314965 9.325202 7.928295 39 O 5.231295 4.585663 5.436712 4.391848 2.831005 40 H 5.245840 4.623279 5.432351 4.494932 3.048198 41 O 4.487472 5.167095 5.355433 2.696379 4.357436 42 H 5.347127 6.066628 6.257890 3.429102 5.140102 21 22 23 24 25 21 H 0.000000 22 H 4.280565 0.000000 23 H 2.473689 2.475378 0.000000 24 H 9.661631 8.024633 9.674711 0.000000 25 H 9.390413 7.504853 9.145585 1.745624 0.000000 26 C 9.601479 9.137852 10.219243 2.686988 3.422502 27 C 9.904067 8.911256 10.183580 2.138624 2.220823 28 H 6.728486 5.915682 6.202774 7.346913 5.975003 29 H 8.710275 7.246698 8.508718 3.490475 1.984390 30 H 4.592241 4.468075 5.012547 5.286736 4.910313 31 H 10.077608 9.957650 10.862780 3.731921 4.313996 32 H 10.164711 9.555709 10.767467 2.559339 3.778421 33 H 9.724006 8.898189 10.009257 3.057303 2.556100 34 H 7.673939 7.902934 8.559031 3.943791 4.189202 35 H 7.999811 8.033905 8.903424 3.536691 4.457429 36 H 8.581929 7.200223 8.103767 5.874674 4.270741 37 H 4.347111 4.355435 4.264893 7.094221 6.197107 38 H 10.979951 9.820463 11.193949 2.466264 2.643208 39 O 6.176347 5.179810 6.483482 5.066531 5.768474 40 H 6.162383 5.197306 6.443367 5.947705 6.665396 41 O 5.079740 6.122151 6.404151 6.513515 7.154774 42 H 5.877720 7.011436 7.304871 6.398144 7.191322 26 27 28 29 30 26 C 0.000000 27 C 1.531517 0.000000 28 H 7.474203 6.788047 0.000000 29 H 3.964860 2.805775 4.258371 0.000000 30 H 5.263634 5.346331 4.264696 4.285387 0.000000 31 H 1.090099 2.189245 7.855391 4.547672 5.857667 32 H 1.092393 2.148676 8.402456 4.748562 5.928984 33 H 2.161503 1.094063 6.060857 2.286023 5.182819 34 H 2.193122 2.996251 6.216359 3.939066 3.589793 35 H 2.206436 3.403376 7.530084 4.924867 4.193054 36 H 6.166754 5.108999 2.478324 2.422605 4.919898 37 H 7.094440 6.857568 2.485463 4.927654 2.433834 38 H 2.180269 1.090826 7.606953 3.462611 6.413658 39 O 5.895127 6.347901 7.931540 6.514650 3.995032 40 H 6.819084 7.297242 8.609810 7.423867 4.693949 41 O 6.199486 7.058432 8.121801 7.370795 3.885051 42 H 5.789169 6.816468 8.551541 7.470055 4.339203 31 32 33 34 35 31 H 0.000000 32 H 1.758312 0.000000 33 H 2.457654 3.046015 0.000000 34 H 2.413163 3.041963 2.952233 0.000000 35 H 2.738960 2.392683 3.883766 1.748185 0.000000 36 H 6.554610 7.062500 4.326338 5.602625 6.900965 37 H 7.550837 7.923857 6.371185 5.394365 6.423505 38 H 2.615307 2.429825 1.760686 3.999209 4.250175 39 O 6.772487 5.834689 6.871261 5.206759 4.233899 40 H 7.682031 6.710015 7.831100 6.107352 5.090835 41 O 6.734530 6.340105 7.363703 4.802526 4.067479 42 H 6.233475 5.868760 7.165358 4.487679 3.590923 36 37 38 39 40 36 H 0.000000 37 H 4.281665 0.000000 38 H 5.701371 7.865500 0.000000 39 O 8.039823 6.175059 7.177238 0.000000 40 H 8.862733 6.738038 8.107764 0.960126 0.000000 41 O 8.645573 5.975631 8.020890 2.696173 2.891804 42 H 8.898216 6.517825 7.738917 3.166542 3.453053 41 42 41 O 0.000000 42 H 0.959494 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3758865 0.2036395 0.1488337 Leave Link 202 at Fri Mar 2 07:47:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2025.6664755093 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030920997 Hartrees. Nuclear repulsion after empirical dispersion term = 2025.6633834096 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3520 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 392.228 Ang**2 GePol: Cavity volume = 494.902 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152024240 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2025.6481809856 Hartrees. Leave Link 301 at Fri Mar 2 07:47:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44349 LenP2D= 95767. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 07:47:23 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 07:47:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000018 0.000023 -0.000018 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45807232241 Leave Link 401 at Fri Mar 2 07:47:32 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1823 359. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2367. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-14 for 1218 1153. E= -1478.99804766303 DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99804766303 IErMin= 1 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.77D-03 OVMax= 1.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 E= -1478.99808145945 Delta-E= -0.000033796421 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99808145945 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.100D+01 Coeff: -0.223D-02 0.100D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.25D-04 DE=-3.38D-05 OVMax= 7.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 1.07D+00 E= -1478.99808246440 Delta-E= -0.000001004943 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99808246440 IErMin= 3 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.538D+00 0.512D+00 Coeff: -0.503D-01 0.538D+00 0.512D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.72D-04 DE=-1.00D-06 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.12D+00 9.11D-01 E= -1478.99808372061 Delta-E= -0.000001256215 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99808372061 IErMin= 4 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.333D-01 0.174D+00 0.806D+00 Coeff: -0.129D-01 0.333D-01 0.174D+00 0.806D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.67D-07 MaxDP=5.63D-05 DE=-1.26D-06 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 1.12D+00 1.03D+00 9.76D-01 E= -1478.99808379584 Delta-E= -0.000000075231 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99808379584 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-09 BMatP= 7.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-04-0.407D-01 0.926D-02 0.280D+00 0.751D+00 Coeff: -0.756D-04-0.407D-01 0.926D-02 0.280D+00 0.751D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.95D-05 DE=-7.52D-08 OVMax= 3.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.12D+00 1.07D+00 1.05D+00 9.39D-01 E= -1478.99808380390 Delta-E= -0.000000008052 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99808380390 IErMin= 6 ErrMin= 8.66D-07 ErrMax= 8.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 7.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.204D-01-0.145D-01 0.379D-01 0.316D+00 0.679D+00 Coeff: 0.120D-02-0.204D-01-0.145D-01 0.379D-01 0.316D+00 0.679D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=7.66D-06 DE=-8.05D-09 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.12D+00 1.08D+00 1.07D+00 1.01D+00 CP: 8.96D-01 E= -1478.99808380487 Delta-E= -0.000000000972 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99808380487 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-03-0.218D-02-0.670D-02-0.209D-01 0.298D-01 0.260D+00 Coeff-Com: 0.739D+00 Coeff: 0.415D-03-0.218D-02-0.670D-02-0.209D-01 0.298D-01 0.260D+00 Coeff: 0.739D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.73D-06 DE=-9.72D-10 OVMax= 3.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 1.12D+00 1.08D+00 1.07D+00 1.04D+00 CP: 1.00D+00 9.07D-01 E= -1478.99808380499 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99808380499 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-04 0.141D-02-0.111D-02-0.132D-01-0.215D-01 0.324D-01 Coeff-Com: 0.297D+00 0.705D+00 Coeff: 0.441D-04 0.141D-02-0.111D-02-0.132D-01-0.215D-01 0.324D-01 Coeff: 0.297D+00 0.705D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=4.70D-07 DE=-1.24D-10 OVMax= 1.74D-06 Error on total polarization charges = 0.00920 SCF Done: E(RM062X) = -1478.99808380 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0037 KE= 1.473590038023D+03 PE=-7.530871988424D+03 EE= 2.552635685611D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 08:03:19 2018, MaxMem= 3087007744 cpu: 11314.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 08:03:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45606520D+02 Leave Link 801 at Fri Mar 2 08:03:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 08:03:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 08:03:20 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 08:03:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 08:03:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44349 LenP2D= 95767. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 08:03:43 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 08:03:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 08:08:21 2018, MaxMem= 3087007744 cpu: 3339.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.54752518D+00-5.04568077D-01 8.23754108D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007284535 0.001046889 -0.001229864 2 6 -0.001271210 -0.000027267 -0.000241244 3 6 -0.000920611 0.000153594 -0.000864732 4 6 -0.000694440 -0.000329622 0.000690176 5 6 0.000013360 0.000074654 -0.000893039 6 6 0.000133122 -0.000316011 0.000677913 7 6 0.000541542 -0.000125609 -0.000068316 8 8 0.002953910 0.001005345 0.001089898 9 14 0.003724246 0.000239671 0.001041865 10 1 -0.000002291 0.000127270 0.000009656 11 6 -0.001142478 0.000222774 -0.000898905 12 6 -0.002191092 0.000366840 -0.000081289 13 6 0.001054327 -0.000187567 0.000081060 14 6 0.000795460 -0.000234822 -0.000341055 15 6 0.000693420 -0.000065158 0.000131278 16 6 0.000174150 -0.000094792 -0.000611795 17 6 0.000049944 0.000040722 -0.000143195 18 6 -0.000204494 0.000029838 -0.000525205 19 1 0.000094528 -0.000029251 -0.000033593 20 1 0.000077977 -0.000007410 0.000039114 21 1 -0.000000094 -0.000008294 -0.000074685 22 1 -0.000019213 0.000009534 -0.000004770 23 1 -0.000056992 0.000009420 -0.000061066 24 1 -0.000185707 -0.000032844 -0.000045379 25 1 -0.000219479 0.000107116 -0.000044956 26 6 -0.000649111 -0.000110379 0.000541862 27 6 -0.001449974 0.000560298 0.001009750 28 1 0.000105432 -0.000011964 -0.000008534 29 1 -0.000104513 0.000034962 -0.000114267 30 1 -0.000097868 -0.000044681 0.000139270 31 1 -0.000038614 -0.000011010 0.000114434 32 1 0.000023125 -0.000063805 0.000030042 33 1 -0.000161451 0.000076280 0.000106087 34 1 -0.000176679 0.000014783 -0.000113653 35 1 -0.000017838 0.000010957 -0.000161118 36 1 0.000030068 0.000018163 -0.000130460 37 1 0.000039860 -0.000041595 0.000103939 38 1 -0.000095813 0.000041538 0.000134757 39 8 0.002214583 -0.000530272 0.000045187 40 1 0.000161555 0.000000097 0.000012268 41 8 0.003847931 -0.001941151 0.000756592 42 1 0.000255957 0.000022757 -0.000064025 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284535 RMS 0.001003927 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 08:08:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 300 Point Number: 105 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.632666 -0.275030 -1.159217 2 6 1.680430 -0.438538 0.670630 3 6 2.899674 -0.524685 1.354109 4 6 0.508341 -0.485165 1.424118 5 6 2.935783 -0.631725 2.737670 6 6 0.545967 -0.575475 2.807246 7 6 1.758809 -0.645297 3.471911 8 8 -0.343249 -0.426077 -1.209418 9 14 -1.724921 0.373487 -1.358726 10 1 1.298095 0.990255 -1.638250 11 6 1.607103 -1.863661 -2.095057 12 6 3.468022 -0.067337 -1.552961 13 6 -2.463941 0.936295 0.272465 14 6 -3.440379 0.204504 0.955162 15 6 -1.968605 2.089084 0.890132 16 6 -3.889112 0.597028 2.211340 17 6 -2.410968 2.488256 2.144110 18 6 -3.369705 1.736782 2.810779 19 1 -3.854098 -0.685797 0.495277 20 1 -1.213945 2.681751 0.382814 21 1 -4.644436 0.013556 2.723537 22 1 -2.005932 3.382068 2.602468 23 1 -3.714258 2.041875 3.791165 24 1 3.470609 0.486765 -2.498459 25 1 4.025630 0.542626 -0.844363 26 6 2.988231 -2.149995 -2.684775 27 6 4.037325 -1.457152 -1.810181 28 1 1.789740 -0.715255 4.551857 29 1 3.840019 -0.514088 0.824980 30 1 -0.443714 -0.454568 0.928135 31 1 3.163430 -3.222952 -2.764672 32 1 3.041861 -1.735220 -3.693937 33 1 4.160138 -2.009761 -0.873957 34 1 1.308121 -2.605107 -1.350653 35 1 0.811442 -1.820986 -2.832076 36 1 3.892332 -0.698032 3.240026 37 1 -0.386355 -0.589918 3.357526 38 1 5.010322 -1.429836 -2.302554 39 8 -1.437797 1.721910 -2.271086 40 1 -2.205428 2.263541 -2.469128 41 8 -2.951756 -0.496925 -2.038606 42 1 -2.712792 -1.143830 -2.705717 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.70041 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. Point Number106 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 08:08:22 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.627336 -0.274266 -1.160107 2 6 0 1.678026 -0.438591 0.670177 3 6 0 2.897935 -0.524386 1.352475 4 6 0 0.507030 -0.485803 1.425426 5 6 0 2.935812 -0.631578 2.735983 6 6 0 0.546223 -0.576085 2.808529 7 6 0 1.759837 -0.645538 3.471783 8 8 0 -0.339084 -0.424675 -1.207866 9 14 0 -1.721907 0.373689 -1.357882 10 1 0 1.298001 0.993225 -1.638060 11 6 0 1.604932 -1.863231 -2.096748 12 6 0 3.463865 -0.066631 -1.553127 13 6 0 -2.461942 0.935950 0.272615 14 6 0 -3.438863 0.204060 0.954509 15 6 0 -1.967285 2.088965 0.890382 16 6 0 -3.888777 0.596845 2.210174 17 6 0 -2.410871 2.488334 2.143840 18 6 0 -3.370093 1.736836 2.809777 19 1 0 -3.851954 -0.686460 0.494505 20 1 0 -1.212174 2.681594 0.383695 21 1 0 -4.644436 0.013361 2.721846 22 1 0 -2.006365 3.382286 2.602368 23 1 0 -3.715555 2.042089 3.789790 24 1 0 3.466403 0.486047 -2.499523 25 1 0 4.020709 0.545079 -0.845368 26 6 0 2.986988 -2.150203 -2.683742 27 6 0 4.034568 -1.456083 -1.808276 28 1 0 1.792122 -0.715529 4.551687 29 1 0 3.837689 -0.513280 0.822393 30 1 0 -0.445939 -0.455596 0.931260 31 1 0 3.162553 -3.223229 -2.762077 32 1 0 3.042361 -1.736652 -3.693311 33 1 0 4.156494 -2.008027 -0.871546 34 1 0 1.304103 -2.604790 -1.353175 35 1 0 0.810989 -1.820714 -2.835742 36 1 0 3.893036 -0.697611 3.237098 37 1 0 -0.385468 -0.590876 3.359880 38 1 0 5.008161 -1.428897 -2.299533 39 8 0 -1.434631 1.721157 -2.271026 40 1 0 -2.201757 2.263585 -2.468854 41 8 0 -2.946292 -0.499676 -2.037523 42 1 0 -2.706899 -1.143583 -2.707381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838345 0.000000 3 C 2.826668 1.400382 0.000000 4 C 2.825742 1.394224 2.392329 0.000000 5 C 4.125445 2.426278 1.388171 2.763655 0.000000 6 C 4.124315 2.423310 2.766463 1.386601 2.391334 7 C 4.648635 2.810430 2.408612 2.404707 1.387268 8 O 1.972742 2.756079 4.128387 2.766563 5.130467 9 Si 3.417073 4.041332 5.430978 3.667927 6.282089 10 H 1.394071 2.742713 3.715674 3.492578 4.945165 11 C 1.844616 3.113007 3.919376 3.938071 5.161734 12 C 1.889554 2.875875 2.995386 4.217862 4.358264 13 C 4.498834 4.380268 5.659237 3.487857 6.136861 14 C 5.510605 5.164920 6.390933 4.033329 6.671463 15 C 4.765571 4.441320 5.541977 3.610808 5.903216 16 C 6.522663 5.867965 6.931975 4.594679 6.954172 17 C 5.903824 5.240005 6.155174 4.227973 6.218641 18 C 6.691697 5.898633 6.820926 4.678529 6.736413 19 H 5.738489 5.538319 6.806129 4.461795 7.148496 20 H 4.379868 4.262731 5.301871 3.751435 5.806560 21 H 7.381558 6.662366 7.684511 5.335491 7.607647 22 H 6.382035 5.648646 6.393472 4.760720 6.368208 23 H 7.642870 6.706450 7.501036 5.459915 7.245666 24 H 2.398807 3.755029 4.022688 5.010749 5.379696 25 H 2.549240 2.958487 2.689775 4.308731 3.922703 26 C 2.772951 3.986448 4.352271 5.079930 5.628700 27 C 2.758910 3.568097 3.485735 4.882807 4.747354 28 H 5.731183 3.893049 3.390327 3.387882 2.147523 29 H 2.978775 2.166309 1.079003 3.384922 2.118774 30 H 2.950451 2.140018 3.371001 1.073900 3.837216 31 H 3.690472 4.662445 4.927810 5.663964 6.082493 32 H 3.249306 4.752515 5.191378 5.847564 6.524444 33 H 3.079908 3.314037 2.954899 4.572946 4.049560 34 H 2.360741 2.987673 3.766819 3.584140 4.824650 35 H 2.421916 3.866973 4.855613 4.475705 6.080545 36 H 4.964678 3.400359 2.138231 3.846044 1.082476 37 H 4.958014 3.393479 3.849004 2.133004 3.379616 38 H 3.749859 4.570523 4.313741 5.918186 5.503342 39 O 3.819882 4.796230 6.078105 4.722762 7.050268 40 H 4.776553 5.675208 6.955732 5.482889 7.865552 41 O 4.662482 5.359075 6.756307 4.890566 7.576470 42 H 4.683520 5.579649 6.948382 5.276562 7.857006 6 7 8 9 10 6 C 0.000000 7 C 1.384770 0.000000 8 O 4.115595 5.133553 0.000000 9 Si 4.837920 6.040450 1.603774 0.000000 10 H 4.774941 5.386031 2.208066 3.095508 0.000000 11 C 5.180671 5.702219 2.576578 4.076468 2.909286 12 C 5.272213 5.337468 3.835338 5.208093 2.412773 13 C 4.214993 5.528038 2.923978 1.876782 4.217953 14 C 4.463959 5.838234 3.831423 2.885111 5.457295 15 C 4.135155 5.294580 3.656784 2.838499 4.272676 16 C 4.626340 5.919630 5.032576 4.180448 6.470602 17 C 4.310091 5.383251 4.900189 4.148308 5.503985 18 C 4.548311 5.694747 5.477281 4.684450 6.490556 19 H 4.971001 6.352799 3.912397 3.015353 5.821616 20 H 4.425410 5.425766 3.597813 2.935873 3.638552 21 H 5.224739 6.481610 5.845559 5.031420 7.435150 22 H 4.714543 5.582430 5.638321 4.981582 5.882829 23 H 5.097103 6.107731 6.516291 5.766864 7.463070 24 H 6.150691 6.312634 4.120621 5.313617 2.387743 25 H 5.165272 5.016662 4.481029 5.767988 2.870947 26 C 6.212908 6.454487 4.027209 5.504691 3.718503 27 C 5.853021 5.806067 4.533556 6.057056 3.676532 28 H 2.147163 1.082651 6.148096 6.961164 6.440261 29 H 3.844793 3.369603 4.644915 6.037336 3.843619 30 H 2.126744 3.369834 2.142016 2.748815 3.426633 31 H 6.699568 6.890073 4.744359 6.226358 4.745361 32 H 7.060563 7.360297 4.396918 5.710168 3.836545 33 H 5.350464 5.144399 4.778110 6.361186 4.214978 34 H 4.691461 5.227483 2.733876 4.245951 3.609281 35 H 5.785931 6.485848 2.433428 3.662654 3.096752 36 H 3.376329 2.146701 6.143536 7.334106 5.775837 37 H 1.082707 2.148917 4.571004 4.997373 5.506618 38 H 6.835823 6.668834 5.549165 7.030636 4.479901 39 O 5.916333 6.984679 2.633464 1.652886 2.897897 40 H 6.592867 7.710278 3.505194 2.244153 3.814753 41 O 5.973920 7.247163 2.737058 1.650392 4.516895 42 H 6.428851 7.640802 2.893428 2.256872 4.663541 11 12 13 14 15 11 C 0.000000 12 C 2.641766 0.000000 13 C 5.476199 6.281217 0.000000 14 C 6.246897 7.349093 1.398220 0.000000 15 C 6.107662 6.333618 1.398486 2.392179 0.000000 16 C 7.401512 8.286373 2.430018 1.390467 2.767743 17 C 7.283226 7.396481 2.431869 2.772938 1.388316 18 C 7.860365 8.306046 2.811290 2.407521 2.403319 19 H 6.154428 7.622217 2.147925 1.084100 3.378117 20 H 5.894414 5.759284 2.149775 3.379667 1.085419 21 H 8.111414 9.166587 3.407812 2.147848 3.850912 22 H 7.914456 7.686780 3.408792 3.855984 2.145951 23 H 8.843666 9.194429 3.894305 3.390241 3.386032 24 H 3.024303 1.095958 6.559911 7.726095 6.601952 25 H 3.633440 1.088663 6.589949 7.681215 6.422810 26 C 1.528723 2.418051 6.924971 7.750548 7.435706 27 C 2.480347 1.523608 7.228871 8.138872 7.474782 28 H 6.749366 6.362747 6.255790 6.414713 5.950083 29 H 3.915221 2.445882 6.487517 7.313019 6.361920 30 H 3.918716 4.648659 2.536629 3.064847 2.964955 31 H 2.172197 3.393591 7.625160 8.314927 8.238634 32 H 2.152031 2.747185 7.291688 8.208219 7.793724 33 H 2.834176 2.171015 7.333471 8.118944 7.575645 34 H 1.092386 3.338682 5.418776 5.975849 6.145475 35 H 1.085479 3.429236 5.288965 6.043753 6.073582 36 H 5.919797 4.850626 7.200168 7.731751 6.900395 37 H 5.946038 6.263372 4.021709 3.967487 3.972671 38 H 3.436821 2.190375 8.246871 9.198236 8.438469 39 O 4.702888 5.263728 2.853424 4.089328 3.226996 40 H 5.626718 6.194169 3.057116 4.182282 3.371933 41 O 4.751465 6.443002 2.762671 3.112896 4.028913 42 H 4.413915 6.369494 3.642093 3.970057 4.892882 16 17 18 19 20 16 C 0.000000 17 C 2.401320 0.000000 18 C 1.388574 1.388642 0.000000 19 H 2.142836 3.856986 3.386006 0.000000 20 H 3.853104 2.138302 3.381576 4.280713 0.000000 21 H 1.083181 3.383548 2.145239 2.465527 4.936278 22 H 3.384668 1.083062 2.147156 4.940038 2.458499 23 H 2.148005 2.147204 1.083027 4.280477 4.275203 24 H 8.734540 7.753214 8.745903 7.993580 5.917977 25 H 8.479327 7.353695 8.330926 8.080270 5.784319 26 C 8.875406 8.599910 9.257446 7.682117 7.098478 27 C 9.118216 8.527681 9.292479 8.251810 7.032312 28 H 6.283122 5.807548 5.974681 6.951055 6.159415 29 H 7.928215 7.056941 7.807999 7.698579 5.991726 30 H 3.820522 3.741395 4.109290 3.441656 3.275501 31 H 9.435968 9.367659 9.915809 8.139032 7.993813 32 H 9.398777 9.036625 9.771123 8.134635 7.365049 33 H 9.000486 8.511175 9.177453 8.230910 7.238146 34 H 7.064979 7.209027 7.617612 5.803347 6.106899 35 H 7.307096 7.331065 7.874611 5.841242 5.893109 36 H 7.955301 7.147357 7.672169 8.216253 6.754561 37 H 3.873716 3.881049 3.824767 4.498448 4.500019 38 H 10.178241 9.493698 10.311259 9.319844 7.923914 39 O 5.231450 4.586137 5.436987 4.391837 2.831868 40 H 5.245699 4.622898 5.431981 4.495265 3.048121 41 O 4.487044 5.167076 5.355176 2.695603 4.357745 42 H 5.348671 6.067356 6.259048 3.431063 5.140130 21 22 23 24 25 21 H 0.000000 22 H 4.280579 0.000000 23 H 2.473674 2.475364 0.000000 24 H 9.657734 8.023009 9.672499 0.000000 25 H 9.385759 7.500816 9.141964 1.745557 0.000000 26 C 9.598959 9.137011 10.217926 2.685812 3.422388 27 C 9.899818 8.908225 10.180372 2.138341 2.220818 28 H 6.731187 5.917807 6.206404 7.346194 5.973603 29 H 8.708141 7.245462 8.508046 3.488787 1.983695 30 H 4.588409 4.467312 5.009991 5.288041 4.910061 31 H 10.074621 9.956295 10.860888 3.730949 4.313971 32 H 10.163839 9.556607 10.767781 2.558385 3.778127 33 H 9.718788 8.894064 10.005031 3.057276 2.556848 34 H 7.671090 7.902569 8.558069 3.942451 4.190404 35 H 8.000767 8.036276 8.905533 3.533470 4.456553 36 H 8.582505 7.200790 8.105682 5.872978 4.269321 37 H 4.348677 4.357424 4.266943 7.094313 6.195878 38 H 10.975745 9.817316 11.190657 2.466582 2.643150 39 O 6.176422 5.180367 6.483757 5.059431 5.759896 40 H 6.162268 5.196822 6.442924 5.940423 6.656430 41 O 5.079221 6.122228 6.403898 6.504440 7.145057 42 H 5.879547 7.011967 7.306102 6.388157 7.181878 26 27 28 29 30 26 C 0.000000 27 C 1.531557 0.000000 28 H 7.472445 6.784256 0.000000 29 H 3.961842 2.801439 4.258272 0.000000 30 H 5.265446 5.346118 4.264267 4.285399 0.000000 31 H 1.090112 2.189281 7.852247 4.544013 5.858476 32 H 1.092392 2.148616 8.401535 4.745606 5.932621 33 H 2.161484 1.094062 6.055762 2.281520 5.180978 34 H 2.192979 2.997013 6.218912 3.940377 3.591702 35 H 2.206046 3.402956 7.533801 4.924657 4.199252 36 H 6.163383 5.104029 2.478368 2.422362 4.919569 37 H 7.094387 6.855301 2.485527 4.927466 2.433136 38 H 2.180146 1.090850 7.602040 3.457569 6.413465 39 O 5.891390 6.342014 7.930876 6.508404 3.996299 40 H 6.815481 7.291368 8.608960 7.417425 4.694425 41 O 6.192386 7.049800 8.118919 7.362180 3.881672 42 H 5.782231 6.808335 8.550935 7.462454 4.338776 31 32 33 34 35 31 H 0.000000 32 H 1.758281 0.000000 33 H 2.457385 3.045866 0.000000 34 H 2.412738 3.041617 2.953680 0.000000 35 H 2.739038 2.391968 3.884013 1.748125 0.000000 36 H 6.549995 7.059307 4.320596 5.604508 6.902156 37 H 7.549576 7.925296 6.367315 5.396609 6.428821 38 H 2.615309 2.429342 1.760646 3.999795 4.249387 39 O 6.769209 5.832906 6.864841 5.201628 4.231615 40 H 7.678993 6.708351 7.824667 6.102202 5.088492 41 O 6.727608 6.335274 7.354195 4.792254 4.061952 42 H 6.227229 5.863256 7.157074 4.478520 3.584762 36 37 38 39 40 36 H 0.000000 37 H 4.281597 0.000000 38 H 5.694959 7.862727 0.000000 39 O 8.035789 6.176840 7.171696 0.000000 40 H 8.858503 6.739510 8.102223 0.960128 0.000000 41 O 8.639283 5.974788 8.012828 2.696617 2.894130 42 H 8.893529 6.519677 7.731099 3.164776 3.452660 41 42 41 O 0.000000 42 H 0.959498 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3760779 0.2038671 0.1489886 Leave Link 202 at Fri Mar 2 08:08:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2026.3827609401 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030930691 Hartrees. Nuclear repulsion after empirical dispersion term = 2026.3796678709 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3514 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 392.156 Ang**2 GePol: Cavity volume = 494.777 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151995618 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2026.3644683091 Hartrees. Leave Link 301 at Fri Mar 2 08:08:23 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44356 LenP2D= 95784. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 08:08:25 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 08:08:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000018 0.000023 -0.000018 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45807410715 Leave Link 401 at Fri Mar 2 08:08:34 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1933. Iteration 1 A*A^-1 deviation from orthogonality is 7.39D-15 for 1147 270. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 6.84D-14 for 1342 1318. E= -1478.99833557091 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99833557091 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.76D-03 OVMax= 1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.00D+00 E= -1478.99836926292 Delta-E= -0.000033692007 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99836926292 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.100D+01 Coeff: -0.156D-02 0.100D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=3.17D-04 DE=-3.37D-05 OVMax= 7.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.07D+00 E= -1478.99837025871 Delta-E= -0.000000995796 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99837025871 IErMin= 3 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.538D+00 0.512D+00 Coeff: -0.503D-01 0.538D+00 0.512D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.72D-04 DE=-9.96D-07 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.12D+00 9.06D-01 E= -1478.99837151740 Delta-E= -0.000001258686 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99837151740 IErMin= 4 ErrMin= 6.78D-06 ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.338D-01 0.173D+00 0.806D+00 Coeff: -0.129D-01 0.338D-01 0.173D+00 0.806D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=5.53D-05 DE=-1.26D-06 OVMax= 1.24D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 1.00D+00 1.12D+00 1.02D+00 9.78D-01 E= -1478.99837159217 Delta-E= -0.000000074776 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99837159217 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 7.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04-0.405D-01 0.897D-02 0.279D+00 0.753D+00 Coeff: -0.807D-04-0.405D-01 0.897D-02 0.279D+00 0.753D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.96D-05 DE=-7.48D-08 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.12D+00 1.06D+00 1.05D+00 9.40D-01 E= -1478.99837159991 Delta-E= -0.000000007735 Rises=F Damp=F DIIS: error= 9.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99837159991 IErMin= 6 ErrMin= 9.10D-07 ErrMax= 9.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 7.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.203D-01-0.145D-01 0.373D-01 0.317D+00 0.679D+00 Coeff: 0.120D-02-0.203D-01-0.145D-01 0.373D-01 0.317D+00 0.679D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=7.72D-06 DE=-7.73D-09 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.07D+00 1.01D+00 CP: 8.94D-01 E= -1478.99837160082 Delta-E= -0.000000000907 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99837160082 IErMin= 7 ErrMin= 2.84D-07 ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-03-0.214D-02-0.664D-02-0.209D-01 0.297D-01 0.259D+00 Coeff-Com: 0.740D+00 Coeff: 0.412D-03-0.214D-02-0.664D-02-0.209D-01 0.297D-01 0.259D+00 Coeff: 0.740D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.75D-06 DE=-9.07D-10 OVMax= 3.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.07D+00 1.04D+00 CP: 1.00D+00 9.06D-01 E= -1478.99837160090 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99837160090 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-04 0.141D-02-0.108D-02-0.130D-01-0.216D-01 0.313D-01 Coeff-Com: 0.295D+00 0.707D+00 Coeff: 0.423D-04 0.141D-02-0.108D-02-0.130D-01-0.216D-01 0.313D-01 Coeff: 0.295D+00 0.707D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=4.60D-07 DE=-7.96D-11 OVMax= 1.72D-06 Error on total polarization charges = 0.00921 SCF Done: E(RM062X) = -1478.99837160 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0037 KE= 1.473591696124D+03 PE=-7.532290564072D+03 EE= 2.553336028038D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 08:24:24 2018, MaxMem= 3087007744 cpu: 11342.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 08:24:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44901241D+02 Leave Link 801 at Fri Mar 2 08:24:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 08:24:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 08:24:25 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 08:24:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 08:24:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44356 LenP2D= 95784. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 08:24:47 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 08:24:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 08:29:26 2018, MaxMem= 3087007744 cpu: 3332.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.50272847D+00-4.93667794D-01 8.14550150D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.007147813 0.001037140 -0.001182929 2 6 -0.001250825 -0.000028813 -0.000232092 3 6 -0.000906132 0.000161372 -0.000849356 4 6 -0.000683465 -0.000339858 0.000683100 5 6 0.000017392 0.000080412 -0.000879695 6 6 0.000135711 -0.000325044 0.000670848 7 6 0.000539768 -0.000127214 -0.000067060 8 8 0.002852691 0.000959075 0.001079757 9 14 0.003650250 0.000253282 0.001021546 10 1 -0.000006649 0.000124123 0.000011311 11 6 -0.001140449 0.000225340 -0.000878818 12 6 -0.002169933 0.000375893 -0.000095372 13 6 0.001046514 -0.000175569 0.000076738 14 6 0.000795937 -0.000230851 -0.000344209 15 6 0.000692966 -0.000059441 0.000131376 16 6 0.000177850 -0.000097032 -0.000613486 17 6 0.000052071 0.000040871 -0.000141186 18 6 -0.000203152 0.000028347 -0.000526542 19 1 0.000094609 -0.000028740 -0.000034180 20 1 0.000077779 -0.000006804 0.000039110 21 1 0.000000408 -0.000008701 -0.000074807 22 1 -0.000019033 0.000009382 -0.000004303 23 1 -0.000056994 0.000009169 -0.000061243 24 1 -0.000184972 -0.000031832 -0.000046168 25 1 -0.000217156 0.000107120 -0.000046261 26 6 -0.000658372 -0.000109211 0.000541277 27 6 -0.001446585 0.000563790 0.000990239 28 1 0.000104567 -0.000012094 -0.000008483 29 1 -0.000103067 0.000036522 -0.000112484 30 1 -0.000096059 -0.000046284 0.000137070 31 1 -0.000039513 -0.000010757 0.000114735 32 1 0.000021254 -0.000064147 0.000029998 33 1 -0.000160428 0.000076943 0.000104491 34 1 -0.000176136 0.000014731 -0.000112563 35 1 -0.000018778 0.000013372 -0.000157621 36 1 0.000029997 0.000019166 -0.000128675 37 1 0.000039889 -0.000042829 0.000102818 38 1 -0.000096028 0.000041597 0.000132239 39 8 0.002217663 -0.000525575 0.000039014 40 1 0.000163527 0.000002602 0.000012374 41 8 0.003815223 -0.001929918 0.000740852 42 1 0.000255474 0.000020463 -0.000061357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147813 RMS 0.000987872 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 08:29:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 300 Point Number: 106 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.627336 -0.274266 -1.160107 2 6 1.678026 -0.438591 0.670177 3 6 2.897935 -0.524386 1.352475 4 6 0.507030 -0.485803 1.425426 5 6 2.935812 -0.631578 2.735983 6 6 0.546223 -0.576085 2.808529 7 6 1.759837 -0.645538 3.471783 8 8 -0.339084 -0.424675 -1.207866 9 14 -1.721907 0.373689 -1.357882 10 1 1.298001 0.993225 -1.638060 11 6 1.604932 -1.863231 -2.096748 12 6 3.463865 -0.066631 -1.553127 13 6 -2.461942 0.935950 0.272615 14 6 -3.438863 0.204060 0.954509 15 6 -1.967285 2.088965 0.890382 16 6 -3.888777 0.596845 2.210174 17 6 -2.410871 2.488334 2.143840 18 6 -3.370093 1.736836 2.809777 19 1 -3.851954 -0.686460 0.494505 20 1 -1.212174 2.681594 0.383695 21 1 -4.644436 0.013361 2.721846 22 1 -2.006365 3.382286 2.602368 23 1 -3.715555 2.042089 3.789790 24 1 3.466403 0.486047 -2.499523 25 1 4.020709 0.545079 -0.845368 26 6 2.986988 -2.150203 -2.683742 27 6 4.034568 -1.456083 -1.808276 28 1 1.792122 -0.715529 4.551687 29 1 3.837689 -0.513280 0.822393 30 1 -0.445939 -0.455596 0.931260 31 1 3.162553 -3.223229 -2.762077 32 1 3.042361 -1.736652 -3.693311 33 1 4.156494 -2.008027 -0.871546 34 1 1.304103 -2.604790 -1.353175 35 1 0.810989 -1.820714 -2.835742 36 1 3.893036 -0.697611 3.237098 37 1 -0.385468 -0.590876 3.359880 38 1 5.008161 -1.428897 -2.299533 39 8 -1.434631 1.721157 -2.271026 40 1 -2.201757 2.263585 -2.468854 41 8 -2.946292 -0.499676 -2.037523 42 1 -2.706899 -1.143583 -2.707381 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.81192 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. Point Number107 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 08:29:26 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.622033 -0.273497 -1.160975 2 6 0 1.675627 -0.438648 0.669736 3 6 0 2.896201 -0.524066 1.350848 4 6 0 0.505721 -0.486469 1.426740 5 6 0 2.935849 -0.631417 2.734298 6 6 0 0.546487 -0.576723 2.809817 7 6 0 1.760877 -0.645786 3.471655 8 8 0 -0.335009 -0.423322 -1.206305 9 14 0 -1.718912 0.373904 -1.357044 10 1 0 1.297807 0.996154 -1.637824 11 6 0 1.602733 -1.862789 -2.098424 12 6 0 3.459690 -0.065897 -1.553323 13 6 0 -2.459930 0.935624 0.272758 14 6 0 -3.437325 0.203618 0.953840 15 6 0 -1.965948 2.088855 0.890635 16 6 0 -3.888430 0.596656 2.208988 17 6 0 -2.410769 2.488413 2.143570 18 6 0 -3.370484 1.736889 2.808759 19 1 0 -3.849778 -0.687119 0.493708 20 1 0 -1.210381 2.681448 0.384589 21 1 0 -4.644424 0.013154 2.720127 22 1 0 -2.006800 3.382504 2.602278 23 1 0 -3.716870 2.042301 3.788392 24 1 0 3.462153 0.485341 -2.500622 25 1 0 4.015772 0.547568 -0.846417 26 6 0 2.985709 -2.150412 -2.682695 27 6 0 4.031779 -1.454992 -1.806382 28 1 0 1.794519 -0.715811 4.551516 29 1 0 3.835360 -0.512423 0.819810 30 1 0 -0.448155 -0.456677 0.934379 31 1 0 3.161643 -3.223505 -2.759436 32 1 0 3.042825 -1.738114 -3.692677 33 1 0 4.152820 -2.006252 -0.869136 34 1 0 1.300038 -2.604470 -1.355708 35 1 0 0.810507 -1.820381 -2.839381 36 1 0 3.893750 -0.697160 3.234168 37 1 0 -0.384569 -0.591877 3.362243 38 1 0 5.005963 -1.427944 -2.296525 39 8 0 -1.431414 1.720400 -2.270975 40 1 0 -2.197990 2.263692 -2.468573 41 8 0 -2.940798 -0.502449 -2.036448 42 1 0 -2.700935 -1.143379 -2.708995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838926 0.000000 3 C 2.827639 1.400361 0.000000 4 C 2.826265 1.394281 2.391980 0.000000 5 C 4.126423 2.426466 1.388175 2.763375 0.000000 6 C 4.125038 2.423627 2.766318 1.386619 2.391181 7 C 4.649638 2.810858 2.408650 2.404678 1.387250 8 O 1.963292 2.749986 4.121880 2.764732 5.125443 9 Si 3.408737 4.036208 5.425707 3.665881 6.278260 10 H 1.394461 2.743399 3.714578 3.495300 4.944453 11 C 1.845273 3.113873 3.919530 3.940111 5.162236 12 C 1.890507 2.874685 2.993601 4.217059 4.356365 13 C 4.492214 4.375962 5.655184 3.485557 6.134267 14 C 5.504288 5.160959 6.387542 4.030815 6.669683 15 C 4.760611 4.438258 5.538920 3.609550 5.901405 16 C 6.517594 5.865141 6.929909 4.592781 6.953769 17 C 5.900141 5.238177 6.153646 4.227255 6.218410 18 C 6.687725 5.896746 6.819733 4.677421 6.736784 19 H 5.731473 5.533789 6.802169 4.458832 7.146194 20 H 4.375276 4.259736 5.298395 3.750572 5.804088 21 H 7.376558 6.659675 7.682744 5.333523 7.607642 22 H 6.379408 5.647671 6.392713 4.760631 6.368577 23 H 7.639571 6.705233 7.500704 5.459153 7.246969 24 H 2.399277 3.754544 4.021570 5.010896 5.378524 25 H 2.550113 2.957638 2.688831 4.307776 3.921448 26 C 2.774536 3.985630 4.349998 5.080009 5.626157 27 C 2.760318 3.565890 3.481992 4.881004 4.743112 28 H 5.732185 3.893478 3.390390 3.387894 2.147566 29 H 2.979834 2.166198 1.078961 3.384602 2.118618 30 H 2.951227 2.140282 3.370861 1.073865 3.836890 31 H 3.691615 4.660783 4.924619 5.662981 6.078735 32 H 3.251656 4.752735 5.189659 5.849097 6.522440 33 H 3.080988 3.310891 2.950304 4.569695 4.044246 34 H 2.361152 2.989026 3.768457 3.585929 4.826693 35 H 2.422493 3.869305 4.856806 4.480179 6.082484 36 H 4.965629 3.400472 2.138214 3.845767 1.082481 37 H 4.958560 3.393741 3.848864 2.133049 3.379505 38 H 3.751427 4.568211 4.309458 5.916186 5.498091 39 O 3.811990 4.791969 6.073177 4.721849 7.046757 40 H 4.768619 5.670673 6.950565 5.481506 7.861795 41 O 4.651699 5.351531 6.748689 4.885941 7.570445 42 H 4.673448 5.573756 6.942175 5.274322 7.852698 6 7 8 9 10 6 C 0.000000 7 C 1.384753 0.000000 8 O 4.114585 5.130842 0.000000 9 Si 4.837195 6.038628 1.604207 0.000000 10 H 4.777022 5.386759 2.206175 3.092997 0.000000 11 C 5.182707 5.703673 2.573477 4.072563 2.911819 12 C 5.271118 5.335976 3.827259 5.200949 2.410152 13 C 4.214547 5.527116 2.923978 1.876403 4.215990 14 C 4.463670 5.837995 3.831925 2.884809 5.455851 15 C 4.135323 5.294256 3.656249 2.837982 4.270737 16 C 4.626695 5.920529 5.033030 4.180073 6.469515 17 C 4.310952 5.384203 4.899862 4.147784 5.502664 18 C 4.549227 5.696266 5.477350 4.683944 6.489509 19 H 4.970282 6.352112 3.913213 3.015235 5.820178 20 H 4.425381 5.424835 3.596779 2.935413 3.636121 21 H 5.225090 6.482814 5.846233 5.031111 7.434254 22 H 4.715700 5.583755 5.637775 4.981043 5.881629 23 H 5.098344 6.109980 6.516386 5.766359 7.462254 24 H 6.150598 6.312042 4.113315 5.306942 2.385318 25 H 5.164109 5.015415 4.472297 5.759991 2.866162 26 C 6.212406 6.452917 4.023646 5.501180 3.720436 27 C 5.850463 5.802541 4.526949 6.051216 3.675749 28 H 2.147194 1.082652 6.145970 6.960083 6.440922 29 H 3.844600 3.369502 4.637355 6.031104 3.841217 30 H 2.126263 3.369474 2.143932 2.748692 3.431520 31 H 6.697842 6.887182 4.741288 6.223172 4.747359 32 H 7.061371 7.359635 4.395507 5.708760 3.839756 33 H 5.346390 5.139526 4.770740 6.354560 4.213837 34 H 4.693741 5.229938 2.730038 4.240846 3.611660 35 H 5.790495 6.489380 2.435347 3.661990 3.100656 36 H 3.376203 2.146668 6.138012 7.329965 5.774300 37 H 1.082714 2.148910 4.571925 4.998487 5.509347 38 H 6.832733 6.664402 5.542908 7.025186 4.478902 39 O 5.916360 6.983363 2.632711 1.652567 2.893797 40 H 6.592535 7.708696 3.504863 2.244173 3.810170 41 O 5.971011 7.243307 2.735971 1.650028 4.513368 42 H 6.428385 7.639097 2.893815 2.257053 4.659930 11 12 13 14 15 11 C 0.000000 12 C 2.640879 0.000000 13 C 5.473467 6.275310 0.000000 14 C 6.244081 7.343523 1.398216 0.000000 15 C 6.106181 6.328778 1.398475 2.392292 0.000000 16 C 7.399699 8.281838 2.429918 1.390457 2.767789 17 C 7.282560 7.392821 2.431771 2.773006 1.388294 18 C 7.859454 8.302354 2.811128 2.407512 2.403290 19 H 6.150709 7.616073 2.147974 1.084091 3.378225 20 H 5.893137 5.754387 2.149833 3.379788 1.085417 21 H 8.109536 9.162166 3.407724 2.147821 3.850950 22 H 7.914444 7.683944 3.408697 3.856043 2.145908 23 H 8.843218 9.191378 3.894139 3.390219 3.385984 24 H 3.022073 1.096013 6.554804 7.721106 6.598194 25 H 3.633194 1.088707 6.583149 7.675147 6.416688 26 C 1.528634 2.417714 6.921943 7.747336 7.433638 27 C 2.480293 1.523453 7.223583 8.133716 7.470306 28 H 6.750855 6.361151 6.255825 6.415670 5.950572 29 H 3.914614 2.443824 6.482806 7.309079 6.358210 30 H 3.921886 4.648937 2.534459 3.061292 2.964008 31 H 2.172254 3.393233 7.621983 8.311436 8.236284 32 H 2.151988 2.747166 7.290669 8.206875 7.793603 33 H 2.834550 2.171064 7.327142 8.112772 7.570074 34 H 1.092402 3.338787 5.414935 5.971766 6.143291 35 H 1.085558 3.427875 5.289303 6.043937 6.074853 36 H 5.919797 4.848399 7.197581 7.730198 6.898556 37 H 5.948401 6.262409 4.023096 3.968947 3.974409 38 H 3.436613 2.190544 8.241797 9.193258 8.434063 39 O 4.698411 5.256309 2.853821 4.089466 3.227578 40 H 5.622308 6.186599 3.057331 4.182435 3.371749 41 O 4.743210 6.433524 2.762557 3.112378 4.029021 42 H 4.405894 6.360019 3.642964 3.971528 4.893351 16 17 18 19 20 16 C 0.000000 17 C 2.401356 0.000000 18 C 1.388570 1.388639 0.000000 19 H 2.142839 3.857046 3.386001 0.000000 20 H 3.853147 2.138272 3.381544 4.280838 0.000000 21 H 1.083173 3.383570 2.145237 2.465520 4.936313 22 H 3.384696 1.083052 2.147165 4.940089 2.458436 23 H 2.147985 2.147174 1.083024 4.280461 4.275146 24 H 8.730630 7.750615 8.743045 7.987804 5.914381 25 H 8.474333 7.348968 8.326559 8.073863 5.777672 26 C 8.872921 8.598459 9.255720 7.678192 7.096638 27 C 9.113845 8.524024 9.288764 8.246150 7.027854 28 H 6.285374 5.809449 5.977474 6.951599 6.159064 29 H 7.925706 7.054891 7.806376 7.694037 5.987465 30 H 3.817019 3.739994 4.106707 3.437781 3.275834 31 H 9.433049 9.365749 9.913576 8.134877 7.991743 32 H 9.398037 9.036979 9.771123 8.132551 7.365215 33 H 8.995092 8.506416 9.172683 8.224295 7.232585 34 H 7.062186 7.207808 7.616034 5.798033 6.105062 35 H 7.308085 7.332948 7.876315 5.840550 5.894441 36 H 7.955330 7.147323 7.672983 8.214161 6.751833 37 H 3.875520 3.883148 3.826903 4.499471 4.501449 38 H 10.173932 9.490006 10.307520 9.314418 7.919496 39 O 5.231615 4.586631 5.437275 4.391822 2.832753 40 H 5.245587 4.622515 5.431620 4.495642 3.048020 41 O 4.486622 5.167083 5.354933 2.694817 4.358093 42 H 5.350180 6.068072 6.260180 3.432975 5.140167 21 22 23 24 25 21 H 0.000000 22 H 4.280593 0.000000 23 H 2.473658 2.475349 0.000000 24 H 9.653796 8.021383 9.670274 0.000000 25 H 9.381089 7.496781 9.138350 1.745496 0.000000 26 C 9.596376 9.136150 10.216573 2.684650 3.422286 27 C 9.895516 8.905172 10.177137 2.138068 2.220818 28 H 6.733897 5.919944 6.210069 7.345503 5.972250 29 H 8.705985 7.244203 8.507366 3.487131 1.983039 30 H 4.584574 4.466606 5.007472 5.289342 4.909825 31 H 10.071557 9.954905 10.858946 3.729991 4.313950 32 H 10.162913 9.557505 10.768073 2.557457 3.777851 33 H 9.713512 8.889900 10.000768 3.057254 2.557595 34 H 7.668182 7.902196 8.557080 3.941130 4.191650 35 H 8.001641 8.038587 8.907571 3.530204 4.455649 36 H 8.583076 7.201349 8.107610 5.871320 4.267952 37 H 4.350258 4.359459 4.269043 7.094424 6.194687 38 H 10.971488 9.814149 11.187343 2.466914 2.643093 39 O 6.176505 5.180951 6.484046 5.052238 5.751238 40 H 6.162189 5.196328 6.442486 5.933024 6.647353 41 O 5.078700 6.122336 6.403656 6.495304 7.135305 42 H 5.881333 7.012494 7.307306 6.378072 7.172353 26 27 28 29 30 26 C 0.000000 27 C 1.531599 0.000000 28 H 7.470664 6.780457 0.000000 29 H 3.958845 2.797124 4.258172 0.000000 30 H 5.267198 5.345859 4.263850 4.285409 0.000000 31 H 1.090125 2.189312 7.849050 4.540360 5.859202 32 H 1.092390 2.148557 8.400601 4.742676 5.936217 33 H 2.161464 1.094061 6.050644 2.277026 5.179075 34 H 2.192840 2.997802 6.221483 3.941751 3.593563 35 H 2.205668 3.402527 7.537487 4.924446 4.205375 36 H 6.160012 5.099070 2.478411 2.422119 4.919248 37 H 7.094299 6.853012 2.485589 4.927279 2.432457 38 H 2.180026 1.090874 7.597116 3.452541 6.413229 39 O 5.887586 6.336043 7.930205 6.502104 3.997593 40 H 6.811820 7.285405 8.608090 7.410910 4.694935 41 O 6.185216 7.041101 8.116035 7.353546 3.878296 42 H 5.775181 6.800091 8.550259 7.454778 4.338289 31 32 33 34 35 31 H 0.000000 32 H 1.758250 0.000000 33 H 2.457106 3.045714 0.000000 34 H 2.412308 3.041267 2.955162 0.000000 35 H 2.739158 2.391260 3.884259 1.748062 0.000000 36 H 6.545357 7.056121 4.314852 5.606438 6.903333 37 H 7.548247 7.926713 6.363405 5.398842 6.434094 38 H 2.615309 2.428859 1.760606 4.000404 4.248594 39 O 6.765868 5.831069 6.858335 5.196446 4.229234 40 H 7.675910 6.706640 7.818146 6.097022 5.086079 41 O 6.720613 6.330380 7.344621 4.781903 4.056345 42 H 6.220875 5.857654 7.148677 4.469223 3.578485 36 37 38 39 40 36 H 0.000000 37 H 4.281529 0.000000 38 H 5.688553 7.859930 0.000000 39 O 8.031722 6.178645 7.166069 0.000000 40 H 8.854219 6.741008 8.096587 0.960130 0.000000 41 O 8.632981 5.973958 8.004699 2.697091 2.896555 42 H 8.888766 6.521475 7.723172 3.163033 3.452374 41 42 41 O 0.000000 42 H 0.959502 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3762677 0.2040960 0.1491445 Leave Link 202 at Fri Mar 2 08:29:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2027.1025893179 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030940539 Hartrees. Nuclear repulsion after empirical dispersion term = 2027.0994952640 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3513 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 392.083 Ang**2 GePol: Cavity volume = 494.651 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151966501 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2027.0842986139 Hartrees. Leave Link 301 at Fri Mar 2 08:29:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44366 LenP2D= 95805. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 08:29:30 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 08:29:30 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000019 0.000024 -0.000018 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45808234815 Leave Link 401 at Fri Mar 2 08:29:38 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 7.03D-15 for 2548 2301. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 4.95D-14 for 1202 1152. E= -1478.99861925004 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99861925004 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 3.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.75D-03 OVMax= 1.89D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 E= -1478.99865278960 Delta-E= -0.000033539562 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99865278960 IErMin= 2 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 3.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03 0.100D+01 Coeff: -0.965D-03 0.100D+01 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=3.10D-04 DE=-3.35D-05 OVMax= 7.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.43D-06 CP: 1.00D+00 1.07D+00 E= -1478.99865377516 Delta-E= -0.000000985563 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99865377516 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-01 0.538D+00 0.512D+00 Coeff: -0.503D-01 0.538D+00 0.512D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.72D-04 DE=-9.86D-07 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.12D+00 9.01D-01 E= -1478.99865503393 Delta-E= -0.000001258763 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99865503393 IErMin= 4 ErrMin= 7.25D-06 ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.342D-01 0.173D+00 0.806D+00 Coeff: -0.130D-01 0.342D-01 0.173D+00 0.806D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=5.42D-05 DE=-1.26D-06 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.05D-07 CP: 1.00D+00 1.12D+00 1.02D+00 9.80D-01 E= -1478.99865510761 Delta-E= -0.000000073687 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99865510761 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-09 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-04-0.402D-01 0.872D-02 0.277D+00 0.754D+00 Coeff: -0.848D-04-0.402D-01 0.872D-02 0.277D+00 0.754D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.96D-05 DE=-7.37D-08 OVMax= 3.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.12D+00 1.06D+00 1.05D+00 9.41D-01 E= -1478.99865511519 Delta-E= -0.000000007578 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99865511519 IErMin= 6 ErrMin= 9.54D-07 ErrMax= 9.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 7.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.201D-01-0.144D-01 0.368D-01 0.317D+00 0.679D+00 Coeff: 0.119D-02-0.201D-01-0.144D-01 0.368D-01 0.317D+00 0.679D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=8.41D-08 MaxDP=7.77D-06 DE=-7.58D-09 OVMax= 1.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.07D+00 1.01D+00 CP: 8.93D-01 E= -1478.99865511625 Delta-E= -0.000000001059 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99865511625 IErMin= 7 ErrMin= 2.78D-07 ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.211D-02-0.658D-02-0.210D-01 0.296D-01 0.258D+00 Coeff-Com: 0.742D+00 Coeff: 0.409D-03-0.211D-02-0.658D-02-0.210D-01 0.296D-01 0.258D+00 Coeff: 0.742D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.76D-06 DE=-1.06D-09 OVMax= 3.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.12D+00 1.07D+00 1.08D+00 1.04D+00 CP: 9.98D-01 9.05D-01 E= -1478.99865511630 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99865511630 IErMin= 8 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-04 0.141D-02-0.104D-02-0.129D-01-0.217D-01 0.302D-01 Coeff-Com: 0.294D+00 0.710D+00 Coeff: 0.405D-04 0.141D-02-0.104D-02-0.129D-01-0.217D-01 0.302D-01 Coeff: 0.294D+00 0.710D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=7.50D-09 MaxDP=4.49D-07 DE=-4.77D-11 OVMax= 1.70D-06 Error on total polarization charges = 0.00922 SCF Done: E(RM062X) = -1478.99865512 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0037 KE= 1.473593620319D+03 PE=-7.533716517664D+03 EE= 2.554039943615D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Fri Mar 2 08:45:32 2018, MaxMem= 3087007744 cpu: 11376.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 08:45:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44720267D+02 Leave Link 801 at Fri Mar 2 08:45:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 08:45:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 08:45:32 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 08:45:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 08:45:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44366 LenP2D= 95805. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 08:45:55 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 08:45:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 08:50:35 2018, MaxMem= 3087007744 cpu: 3353.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.45839599D+00-4.82653384D-01 8.06061157D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006994192 0.001026031 -0.001132820 2 6 -0.001227934 -0.000030044 -0.000222342 3 6 -0.000889689 0.000169608 -0.000832562 4 6 -0.000671104 -0.000349829 0.000674813 5 6 0.000021864 0.000086510 -0.000864867 6 6 0.000138351 -0.000334280 0.000662496 7 6 0.000537478 -0.000128941 -0.000065746 8 8 0.002743398 0.000908333 0.001068611 9 14 0.003568185 0.000265464 0.000998885 10 1 -0.000011057 0.000120739 0.000012925 11 6 -0.001136959 0.000228587 -0.000857507 12 6 -0.002144405 0.000384740 -0.000109501 13 6 0.001036365 -0.000162534 0.000071817 14 6 0.000794797 -0.000226034 -0.000347079 15 6 0.000691155 -0.000053176 0.000131270 16 6 0.000181236 -0.000099064 -0.000614200 17 6 0.000054173 0.000040984 -0.000138785 18 6 -0.000201409 0.000026771 -0.000526958 19 1 0.000094514 -0.000028151 -0.000034691 20 1 0.000077422 -0.000006154 0.000039049 21 1 0.000000933 -0.000009102 -0.000074807 22 1 -0.000018810 0.000009195 -0.000003793 23 1 -0.000056890 0.000008881 -0.000061314 24 1 -0.000183909 -0.000030768 -0.000046890 25 1 -0.000214397 0.000106970 -0.000047531 26 6 -0.000666913 -0.000107969 0.000540198 27 6 -0.001441016 0.000566279 0.000969336 28 1 0.000103567 -0.000012255 -0.000008436 29 1 -0.000101418 0.000038125 -0.000110536 30 1 -0.000093996 -0.000047798 0.000134617 31 1 -0.000040420 -0.000010500 0.000114949 32 1 0.000019360 -0.000064470 0.000029922 33 1 -0.000159222 0.000077559 0.000102779 34 1 -0.000175417 0.000014770 -0.000111413 35 1 -0.000019681 0.000015993 -0.000153944 36 1 0.000029903 0.000020204 -0.000126664 37 1 0.000039872 -0.000044081 0.000101512 38 1 -0.000096087 0.000041537 0.000129543 39 8 0.002218073 -0.000520245 0.000032848 40 1 0.000165401 0.000005167 0.000012501 41 8 0.003774181 -0.001914639 0.000722698 42 1 0.000254698 0.000017582 -0.000058384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006994192 RMS 0.000969754 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 08:50:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 300 Point Number: 107 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.622033 -0.273497 -1.160975 2 6 1.675627 -0.438648 0.669736 3 6 2.896201 -0.524066 1.350848 4 6 0.505721 -0.486469 1.426740 5 6 2.935849 -0.631417 2.734298 6 6 0.546487 -0.576723 2.809817 7 6 1.760877 -0.645786 3.471655 8 8 -0.335009 -0.423322 -1.206305 9 14 -1.718912 0.373904 -1.357044 10 1 1.297807 0.996154 -1.637824 11 6 1.602733 -1.862789 -2.098424 12 6 3.459690 -0.065897 -1.553323 13 6 -2.459930 0.935624 0.272758 14 6 -3.437325 0.203618 0.953840 15 6 -1.965948 2.088855 0.890635 16 6 -3.888430 0.596656 2.208988 17 6 -2.410769 2.488413 2.143570 18 6 -3.370484 1.736889 2.808759 19 1 -3.849778 -0.687119 0.493708 20 1 -1.210381 2.681448 0.384589 21 1 -4.644424 0.013154 2.720127 22 1 -2.006800 3.382504 2.602278 23 1 -3.716870 2.042301 3.788392 24 1 3.462153 0.485341 -2.500622 25 1 4.015772 0.547568 -0.846417 26 6 2.985709 -2.150412 -2.682695 27 6 4.031779 -1.454992 -1.806382 28 1 1.794519 -0.715811 4.551516 29 1 3.835360 -0.512423 0.819810 30 1 -0.448155 -0.456677 0.934379 31 1 3.161643 -3.223505 -2.759436 32 1 3.042825 -1.738114 -3.692677 33 1 4.152820 -2.006252 -0.869136 34 1 1.300038 -2.604470 -1.355708 35 1 0.810507 -1.820381 -2.839381 36 1 3.893750 -0.697160 3.234168 37 1 -0.384569 -0.591877 3.362243 38 1 5.005963 -1.427944 -2.296525 39 8 -1.431414 1.720400 -2.270975 40 1 -2.197990 2.263692 -2.468573 41 8 -2.940798 -0.502449 -2.036448 42 1 -2.700935 -1.143379 -2.708995 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 11.92344 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. Point Number108 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 08:50:35 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.616762 -0.272724 -1.161818 2 6 0 1.673234 -0.438708 0.669307 3 6 0 2.894470 -0.523724 1.349227 4 6 0 0.504415 -0.487167 1.428059 5 6 0 2.935897 -0.631241 2.732614 6 6 0 0.546762 -0.577389 2.811110 7 6 0 1.761930 -0.646041 3.471527 8 8 0 -0.331030 -0.422024 -1.204735 9 14 0 -1.715938 0.374132 -1.356211 10 1 0 1.297509 0.999042 -1.637542 11 6 0 1.600504 -1.862332 -2.100087 12 6 0 3.455497 -0.065134 -1.553550 13 6 0 -2.457905 0.935319 0.272893 14 6 0 -3.435765 0.203180 0.953154 15 6 0 -1.964592 2.088756 0.890892 16 6 0 -3.888071 0.596459 2.207782 17 6 0 -2.410660 2.488494 2.143301 18 6 0 -3.370878 1.736940 2.807723 19 1 0 -3.847569 -0.687776 0.492884 20 1 0 -1.208567 2.681316 0.385496 21 1 0 -4.644400 0.012933 2.718380 22 1 0 -2.007236 3.382721 2.602199 23 1 0 -3.718205 2.042510 3.786969 24 1 0 3.457858 0.484651 -2.501757 25 1 0 4.010819 0.550096 -0.847514 26 6 0 2.984391 -2.150621 -2.681632 27 6 0 4.028954 -1.453877 -1.804498 28 1 0 1.796933 -0.716102 4.551343 29 1 0 3.833032 -0.511513 0.817230 30 1 0 -0.450362 -0.457811 0.937491 31 1 0 3.160696 -3.223782 -2.756746 32 1 0 3.043252 -1.739607 -3.692036 33 1 0 4.149112 -2.004433 -0.866726 34 1 0 1.295919 -2.604146 -1.358255 35 1 0 0.809996 -1.819977 -2.842996 36 1 0 3.894473 -0.696676 3.231238 37 1 0 -0.383654 -0.592926 3.364615 38 1 0 5.003727 -1.426977 -2.293530 39 8 0 -1.428143 1.719637 -2.270931 40 1 0 -2.194120 2.263864 -2.468286 41 8 0 -2.935277 -0.505246 -2.035385 42 1 0 -2.694894 -1.143231 -2.710548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839500 0.000000 3 C 2.828584 1.400335 0.000000 4 C 2.826794 1.394342 2.391634 0.000000 5 C 4.127378 2.426648 1.388177 2.763101 0.000000 6 C 4.125758 2.423941 2.766173 1.386638 2.391031 7 C 4.650627 2.811280 2.408686 2.404652 1.387231 8 O 1.953977 2.743972 4.115448 2.762936 5.120478 9 Si 3.400457 4.031119 5.420462 3.663872 6.274459 10 H 1.394856 2.744056 3.713474 3.497959 4.943723 11 C 1.845932 3.114729 3.919692 3.942119 5.162737 12 C 1.891427 2.873520 2.991851 4.216277 4.354499 13 C 4.485608 4.371659 5.651126 3.483276 6.131675 14 C 5.497965 5.156981 6.384131 4.028291 6.667893 15 C 4.755661 4.435195 5.535848 3.608313 5.899586 16 C 6.512517 5.862302 6.927828 4.590877 6.953362 17 C 5.896463 5.236350 6.152107 4.226559 6.218176 18 C 6.683754 5.894856 6.818534 4.676326 6.737161 19 H 5.724441 5.529233 6.798185 4.455845 7.143878 20 H 4.370701 4.256745 5.294901 3.749738 5.801601 21 H 7.371546 6.656965 7.680960 5.331541 7.607632 22 H 6.376791 5.646702 6.391946 4.760571 6.368945 23 H 7.636274 6.704019 7.500375 5.458411 7.248288 24 H 2.399726 3.754081 4.020486 5.011058 5.377387 25 H 2.550946 2.956820 2.687935 4.306856 3.920246 26 C 2.776102 3.984793 4.347724 5.080051 5.623605 27 C 2.761672 3.563664 3.478250 4.879173 4.738870 28 H 5.733172 3.893900 3.390449 3.387908 2.147607 29 H 2.980856 2.166082 1.078920 3.384286 2.118462 30 H 2.952009 2.140548 3.370723 1.073833 3.836573 31 H 3.692732 4.659079 4.921402 5.661932 6.074938 32 H 3.254016 4.752957 5.187951 5.850612 6.520439 33 H 3.081995 3.307699 2.945688 4.566394 4.038910 34 H 2.361579 2.990401 3.770143 3.587704 4.828777 35 H 2.423060 3.871609 4.857987 4.484603 6.084404 36 H 4.966553 3.400580 2.138196 3.845497 1.082486 37 H 4.959112 3.394003 3.848724 2.133097 3.379395 38 H 3.752946 4.565881 4.305173 5.914159 5.492836 39 O 3.804088 4.787691 6.068212 4.720942 7.043219 40 H 4.760668 5.666111 6.945344 5.480125 7.857994 41 O 4.640931 5.343983 6.741060 4.881316 7.564414 42 H 4.663338 5.567792 6.935889 5.272007 7.848309 6 7 8 9 10 6 C 0.000000 7 C 1.384737 0.000000 8 O 4.113596 5.128167 0.000000 9 Si 4.836504 6.036835 1.604613 0.000000 10 H 4.779044 5.387446 2.204288 3.090392 0.000000 11 C 5.184718 5.705112 2.570402 4.068650 2.914312 12 C 5.270048 5.334513 3.819271 5.193808 2.407579 13 C 4.214126 5.526208 2.923929 1.876013 4.213900 14 C 4.463385 5.837757 3.832329 2.884475 5.454263 15 C 4.135513 5.293936 3.655707 2.837470 4.268696 16 C 4.627059 5.921434 5.033401 4.179669 6.468294 17 C 4.311839 5.385166 4.899523 4.147258 5.501251 18 C 4.550169 5.697803 5.477374 4.683419 6.488352 19 H 4.969557 6.351420 3.913896 3.015070 5.818582 20 H 4.425375 5.423906 3.595779 2.934973 3.633614 21 H 5.225442 6.484023 5.846810 5.030770 7.433219 22 H 4.716887 5.585094 5.637242 4.980509 5.880363 23 H 5.099619 6.112258 6.516441 5.765835 7.461336 24 H 6.150526 6.311479 4.106092 5.300251 2.382976 25 H 5.162988 5.014216 4.463661 5.751998 2.861424 26 C 6.211869 6.451321 4.020110 5.497656 3.722375 27 C 5.847883 5.799003 4.520387 6.045359 3.674980 28 H 2.147226 1.082652 6.143871 6.959028 6.441540 29 H 3.844407 3.369399 4.629877 6.024888 3.838822 30 H 2.125795 3.369125 2.145845 2.748614 3.436316 31 H 6.696048 6.884234 4.738220 6.219971 4.749349 32 H 7.062161 7.358961 4.394140 5.707352 3.843015 33 H 5.342271 5.134619 4.763396 6.347912 4.212679 34 H 4.696018 5.232412 2.726204 4.235732 3.613996 35 H 5.795018 6.492881 2.437234 3.661282 3.104457 36 H 3.376079 2.146635 6.132550 7.325847 5.772755 37 H 1.082720 2.148903 4.572848 4.999637 5.512009 38 H 6.829619 6.659955 5.536699 7.019720 4.477940 39 O 5.916394 6.982036 2.631947 1.652248 2.889571 40 H 6.592206 7.707092 3.504520 2.244205 3.805441 41 O 5.968108 7.239452 2.734778 1.649658 4.509727 42 H 6.427847 7.637312 2.894040 2.257205 4.656174 11 12 13 14 15 11 C 0.000000 12 C 2.640004 0.000000 13 C 5.470701 6.269380 0.000000 14 C 6.241204 7.337919 1.398210 0.000000 15 C 6.104668 6.323916 1.398463 2.392410 0.000000 16 C 7.397827 8.277278 2.429814 1.390446 2.767837 17 C 7.281859 7.389150 2.431669 2.773076 1.388271 18 C 7.858499 8.298649 2.810957 2.407500 2.403259 19 H 6.146916 7.609885 2.148022 1.084082 3.378334 20 H 5.891837 5.749469 2.149891 3.379912 1.085416 21 H 8.107594 9.157719 3.407633 2.147793 3.850990 22 H 7.914409 7.681107 3.408599 3.856103 2.145865 23 H 8.842731 9.188325 3.893965 3.390194 3.385936 24 H 3.019839 1.096068 6.549659 7.716066 6.594406 25 H 3.632955 1.088750 6.576329 7.669052 6.410544 26 C 1.528544 2.417389 6.918875 7.744059 7.431533 27 C 2.480237 1.523298 7.218251 8.128500 7.465787 28 H 6.752329 6.359585 6.255875 6.416632 5.951067 29 H 3.914030 2.441800 6.478079 7.305112 6.354468 30 H 3.924998 4.649217 2.532337 3.057742 2.963118 31 H 2.172313 3.392881 7.618760 8.307870 8.233887 32 H 2.151949 2.747167 7.289624 8.205478 7.793465 33 H 2.834921 2.171109 7.320762 8.106533 7.564444 34 H 1.092417 3.338938 5.411067 5.967622 6.141085 35 H 1.085639 3.426488 5.289574 6.044038 6.076056 36 H 5.919803 4.846209 7.194993 7.728635 6.896702 37 H 5.950735 6.261469 4.024524 3.970429 3.976190 38 H 3.436405 2.190709 8.236682 9.188220 8.429615 39 O 4.693868 5.248808 2.854226 4.089611 3.228181 40 H 5.617850 6.178928 3.057561 4.182626 3.371561 41 O 4.734889 6.424006 2.762473 3.111868 4.029166 42 H 4.397751 6.350453 3.643824 3.972962 4.893818 16 17 18 19 20 16 C 0.000000 17 C 2.401395 0.000000 18 C 1.388565 1.388636 0.000000 19 H 2.142843 3.857107 3.385995 0.000000 20 H 3.853193 2.138244 3.381512 4.280963 0.000000 21 H 1.083165 3.383594 2.145236 2.465515 4.936351 22 H 3.384725 1.083043 2.147175 4.940140 2.458376 23 H 2.147964 2.147143 1.083020 4.280443 4.275088 24 H 8.726680 7.747997 8.740163 7.981962 5.910761 25 H 8.469324 7.344233 8.322188 8.067419 5.770997 26 C 8.870375 8.596973 9.253951 7.674187 7.094773 27 C 9.109422 8.520331 9.285011 8.240418 7.023356 28 H 6.287637 5.811364 5.980293 6.952143 6.158715 29 H 7.923173 7.052815 7.804737 7.689466 5.983166 30 H 3.813525 3.738645 4.104159 3.433886 3.276232 31 H 9.430053 9.363790 9.911283 8.130633 7.989639 32 H 9.397250 9.037320 9.771096 8.130395 7.365378 33 H 8.989637 8.501605 9.167863 8.217605 7.226966 34 H 7.059338 7.206567 7.614420 5.792638 6.103215 35 H 7.308991 7.334760 7.877943 5.839767 5.895710 36 H 7.955354 7.147281 7.673799 8.212057 6.749081 37 H 3.877349 3.885294 3.829087 4.500504 4.502920 38 H 10.169572 9.486281 10.303746 9.308918 7.915040 39 O 5.231792 4.587148 5.437577 4.391803 2.833663 40 H 5.245505 4.622130 5.431269 4.496065 3.047893 41 O 4.486206 5.167119 5.354703 2.694019 4.358483 42 H 5.351650 6.068778 6.261282 3.434833 5.140216 21 22 23 24 25 21 H 0.000000 22 H 4.280608 0.000000 23 H 2.473641 2.475331 0.000000 24 H 9.649816 8.019753 9.668035 0.000000 25 H 9.376405 7.492748 9.134744 1.745442 0.000000 26 C 9.593725 9.135266 10.215182 2.683502 3.422195 27 C 9.891160 8.902093 10.173874 2.137805 2.220823 28 H 6.736618 5.922096 6.213772 7.344842 5.970947 29 H 8.703808 7.242920 8.506678 3.485509 1.982422 30 H 4.580734 4.465960 5.004991 5.290637 4.909608 31 H 10.068409 9.953476 10.856948 3.729048 4.313934 32 H 10.161930 9.558403 10.768344 2.556557 3.777595 33 H 9.708173 8.885691 9.996465 3.057237 2.558342 34 H 7.665210 7.901810 8.556061 3.939828 4.192944 35 H 8.002431 8.040834 8.909537 3.526886 4.454712 36 H 8.583643 7.201898 8.109553 5.869702 4.266637 37 H 4.351855 4.361544 4.271198 7.094555 6.193539 38 H 10.967176 9.810962 11.184003 2.467264 2.643038 39 O 6.176599 5.181563 6.484349 5.044946 5.742495 40 H 6.162148 5.195824 6.442054 5.925502 6.638160 41 O 5.078178 6.122478 6.403425 6.486106 7.125520 42 H 5.883073 7.013016 7.308477 6.367884 7.162739 26 27 28 29 30 26 C 0.000000 27 C 1.531643 0.000000 28 H 7.468858 6.776647 0.000000 29 H 3.955870 2.792829 4.258069 0.000000 30 H 5.268888 5.345552 4.263447 4.285418 0.000000 31 H 1.090137 2.189340 7.845793 4.536710 5.859839 32 H 1.092388 2.148499 8.399653 4.739773 5.939769 33 H 2.161442 1.094059 6.045496 2.272538 5.177103 34 H 2.192704 2.998622 6.224072 3.943196 3.595372 35 H 2.205302 3.402087 7.541143 4.924234 4.211422 36 H 6.156642 5.094122 2.478453 2.421878 4.918935 37 H 7.094170 6.850699 2.485651 4.927092 2.431797 38 H 2.179909 1.090898 7.592178 3.447526 6.412945 39 O 5.883709 6.329981 7.929525 6.495747 3.998913 40 H 6.808096 7.279345 8.607200 7.404316 4.695479 41 O 6.177974 7.032334 8.113154 7.344893 3.874925 42 H 5.768011 6.791727 8.549504 7.447019 4.337731 31 32 33 34 35 31 H 0.000000 32 H 1.758219 0.000000 33 H 2.456818 3.045560 0.000000 34 H 2.411870 3.040910 2.956683 0.000000 35 H 2.739324 2.390557 3.884503 1.747998 0.000000 36 H 6.540691 7.052943 4.309104 5.608420 6.904500 37 H 7.546845 7.928107 6.359448 5.401062 6.439323 38 H 2.615309 2.428377 1.760566 4.001039 4.247793 39 O 6.762459 5.829175 6.851735 5.191204 4.226747 40 H 7.672778 6.704880 7.811527 6.091803 5.083589 41 O 6.713544 6.325421 7.334977 4.771467 4.050656 42 H 6.214399 5.851949 7.140152 4.459771 3.572083 36 37 38 39 40 36 H 0.000000 37 H 4.281463 0.000000 38 H 5.682152 7.857107 0.000000 39 O 8.027619 6.180476 7.160353 0.000000 40 H 8.849878 6.742534 8.090850 0.960132 0.000000 41 O 8.626671 5.973145 7.996500 2.697599 2.899084 42 H 8.883917 6.523210 7.715127 3.161319 3.452211 41 42 41 O 0.000000 42 H 0.959506 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3764556 0.2043262 0.1493012 Leave Link 202 at Fri Mar 2 08:50:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2027.8258908074 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030950547 Hartrees. Nuclear repulsion after empirical dispersion term = 2027.8227957527 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 392.008 Ang**2 GePol: Cavity volume = 494.524 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151936750 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2027.8076020777 Hartrees. Leave Link 301 at Fri Mar 2 08:50:36 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44373 LenP2D= 95828. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 08:50:39 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 08:50:39 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000020 0.000024 -0.000018 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45809679566 Leave Link 401 at Fri Mar 2 08:50:47 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1820 359. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2318. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-13 for 1216 1151. E= -1478.99889815377 DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99889815377 IErMin= 1 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.74D-03 OVMax= 1.86D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 E= -1478.99893149023 Delta-E= -0.000033336460 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99893149023 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-03 0.100D+01 Coeff: -0.480D-03 0.100D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=3.02D-04 DE=-3.33D-05 OVMax= 7.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 1.07D+00 E= -1478.99893246462 Delta-E= -0.000000974386 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99893246462 IErMin= 3 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.538D+00 0.512D+00 Coeff: -0.504D-01 0.538D+00 0.512D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.72D-04 DE=-9.74D-07 OVMax= 2.71D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.12D+00 8.97D-01 E= -1478.99893372018 Delta-E= -0.000001255563 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99893372018 IErMin= 4 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.345D-01 0.172D+00 0.806D+00 Coeff: -0.130D-01 0.345D-01 0.172D+00 0.806D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=5.30D-05 DE=-1.26D-06 OVMax= 1.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.00D-07 CP: 1.00D+00 1.11D+00 1.01D+00 9.81D-01 E= -1478.99893379294 Delta-E= -0.000000072759 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99893379294 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04-0.399D-01 0.850D-02 0.276D+00 0.755D+00 Coeff: -0.873D-04-0.399D-01 0.850D-02 0.276D+00 0.755D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=1.96D-05 DE=-7.28D-08 OVMax= 3.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.12D+00 1.05D+00 1.05D+00 9.43D-01 E= -1478.99893380030 Delta-E= -0.000000007353 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99893380030 IErMin= 6 ErrMin= 9.96D-07 ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.200D-01-0.144D-01 0.363D-01 0.318D+00 0.679D+00 Coeff: 0.118D-02-0.200D-01-0.144D-01 0.363D-01 0.318D+00 0.679D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=7.81D-06 DE=-7.35D-09 OVMax= 9.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.12D+00 1.06D+00 1.07D+00 1.01D+00 CP: 8.91D-01 E= -1478.99893380147 Delta-E= -0.000000001171 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99893380147 IErMin= 7 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-03-0.207D-02-0.652D-02-0.210D-01 0.295D-01 0.257D+00 Coeff-Com: 0.743D+00 Coeff: 0.405D-03-0.207D-02-0.652D-02-0.210D-01 0.295D-01 0.257D+00 Coeff: 0.743D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=1.78D-06 DE=-1.17D-09 OVMax= 3.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 1.12D+00 1.06D+00 1.08D+00 1.04D+00 CP: 9.96D-01 9.04D-01 E= -1478.99893380127 Delta-E= 0.000000000192 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.99893380147 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-04 0.141D-02-0.101D-02-0.128D-01-0.218D-01 0.290D-01 Coeff-Com: 0.292D+00 0.713D+00 Coeff: 0.385D-04 0.141D-02-0.101D-02-0.128D-01-0.218D-01 0.290D-01 Coeff: 0.292D+00 0.713D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=4.39D-07 DE= 1.92D-10 OVMax= 1.67D-06 Error on total polarization charges = 0.00923 SCF Done: E(RM062X) = -1478.99893380 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0037 KE= 1.473595819594D+03 PE=-7.535149748407D+03 EE= 2.554747392934D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Fri Mar 2 09:06:38 2018, MaxMem= 3087007744 cpu: 11345.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 09:06:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44858654D+02 Leave Link 801 at Fri Mar 2 09:06:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 09:06:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 09:06:38 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 09:06:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 09:06:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44373 LenP2D= 95828. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 09:07:01 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 09:07:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 09:11:41 2018, MaxMem= 3087007744 cpu: 3357.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.41459123D+00-4.71531442D-01 7.98362132D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006823416 0.001013387 -0.001079613 2 6 -0.001202603 -0.000030930 -0.000212069 3 6 -0.000871185 0.000178296 -0.000814331 4 6 -0.000657286 -0.000359458 0.000665314 5 6 0.000026801 0.000092933 -0.000848492 6 6 0.000141137 -0.000343686 0.000652921 7 6 0.000534598 -0.000130806 -0.000064462 8 8 0.002625973 0.000853236 0.001056413 9 14 0.003478464 0.000276109 0.000973793 10 1 -0.000015416 0.000117091 0.000014438 11 6 -0.001131859 0.000232519 -0.000835015 12 6 -0.002114818 0.000393326 -0.000123612 13 6 0.001023658 -0.000148449 0.000066359 14 6 0.000791857 -0.000220350 -0.000349550 15 6 0.000687900 -0.000046467 0.000130815 16 6 0.000184327 -0.000100853 -0.000613873 17 6 0.000056211 0.000041102 -0.000135930 18 6 -0.000199247 0.000025102 -0.000526381 19 1 0.000094229 -0.000027458 -0.000035206 20 1 0.000076895 -0.000005444 0.000038913 21 1 0.000001469 -0.000009501 -0.000074666 22 1 -0.000018535 0.000008979 -0.000003238 23 1 -0.000056676 0.000008564 -0.000061252 24 1 -0.000182489 -0.000029649 -0.000047556 25 1 -0.000211157 0.000106647 -0.000048756 26 6 -0.000674564 -0.000106625 0.000538547 27 6 -0.001433095 0.000567692 0.000947069 28 1 0.000102419 -0.000012447 -0.000008378 29 1 -0.000099574 0.000039772 -0.000108395 30 1 -0.000091739 -0.000049239 0.000131881 31 1 -0.000041335 -0.000010223 0.000115077 32 1 0.000017453 -0.000064765 0.000029816 33 1 -0.000157811 0.000078096 0.000100935 34 1 -0.000174573 0.000014890 -0.000110135 35 1 -0.000020465 0.000018830 -0.000150036 36 1 0.000029770 0.000021278 -0.000124436 37 1 0.000039836 -0.000045364 0.000100000 38 1 -0.000095969 0.000041336 0.000126678 39 8 0.002215595 -0.000514267 0.000026757 40 1 0.000167145 0.000007782 0.000012640 41 8 0.003724408 -0.001895140 0.000702122 42 1 0.000253669 0.000014158 -0.000055106 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823416 RMS 0.000949561 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 09:11:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 300 Point Number: 108 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.616762 -0.272724 -1.161818 2 6 1.673234 -0.438708 0.669307 3 6 2.894470 -0.523724 1.349227 4 6 0.504415 -0.487167 1.428059 5 6 2.935897 -0.631241 2.732614 6 6 0.546762 -0.577389 2.811110 7 6 1.761930 -0.646041 3.471527 8 8 -0.331030 -0.422024 -1.204735 9 14 -1.715938 0.374132 -1.356211 10 1 1.297509 0.999042 -1.637542 11 6 1.600504 -1.862332 -2.100087 12 6 3.455497 -0.065134 -1.553550 13 6 -2.457905 0.935319 0.272893 14 6 -3.435765 0.203180 0.953154 15 6 -1.964592 2.088756 0.890892 16 6 -3.888071 0.596459 2.207782 17 6 -2.410660 2.488494 2.143301 18 6 -3.370878 1.736940 2.807723 19 1 -3.847569 -0.687776 0.492884 20 1 -1.208567 2.681316 0.385496 21 1 -4.644400 0.012933 2.718380 22 1 -2.007236 3.382721 2.602199 23 1 -3.718205 2.042510 3.786969 24 1 3.457858 0.484651 -2.501757 25 1 4.010819 0.550096 -0.847514 26 6 2.984391 -2.150621 -2.681632 27 6 4.028954 -1.453877 -1.804498 28 1 1.796933 -0.716102 4.551343 29 1 3.833032 -0.511513 0.817230 30 1 -0.450362 -0.457811 0.937491 31 1 3.160696 -3.223782 -2.756746 32 1 3.043252 -1.739607 -3.692036 33 1 4.149112 -2.004433 -0.866726 34 1 1.295919 -2.604146 -1.358255 35 1 0.809996 -1.819977 -2.842996 36 1 3.894473 -0.696676 3.231238 37 1 -0.383654 -0.592926 3.364615 38 1 5.003727 -1.426977 -2.293530 39 8 -1.428143 1.719637 -2.270931 40 1 -2.194120 2.263864 -2.468286 41 8 -2.935277 -0.505246 -2.035385 42 1 -2.694894 -1.143231 -2.710548 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.03495 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. Point Number109 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 09:11:41 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.611526 -0.271946 -1.162636 2 6 0 1.670847 -0.438770 0.668891 3 6 0 2.892745 -0.523358 1.347612 4 6 0 0.503113 -0.487897 1.429383 5 6 0 2.935956 -0.631048 2.730931 6 6 0 0.547048 -0.578088 2.812408 7 6 0 1.762998 -0.646306 3.471400 8 8 0 -0.327154 -0.420786 -1.203153 9 14 0 -1.712986 0.374374 -1.355384 10 1 0 1.297102 1.001886 -1.637214 11 6 0 1.598244 -1.861857 -2.101736 12 6 0 3.451286 -0.064338 -1.553810 13 6 0 -2.455869 0.935037 0.273019 14 6 0 -3.434181 0.202744 0.952451 15 6 0 -1.963218 2.088669 0.891153 16 6 0 -3.887699 0.596256 2.206553 17 6 0 -2.410546 2.488577 2.143033 18 6 0 -3.371275 1.736988 2.806669 19 1 0 -3.845325 -0.688428 0.492032 20 1 0 -1.206731 2.681200 0.386417 21 1 0 -4.644363 0.012699 2.716603 22 1 0 -2.007673 3.382937 2.602132 23 1 0 -3.719561 2.042714 3.785522 24 1 0 3.453516 0.483974 -2.502931 25 1 0 4.005851 0.552665 -0.848661 26 6 0 2.983033 -2.150832 -2.680552 27 6 0 4.026092 -1.452740 -1.802623 28 1 0 1.799366 -0.716404 4.551169 29 1 0 3.830704 -0.510545 0.814652 30 1 0 -0.452558 -0.459002 0.940596 31 1 0 3.159709 -3.224059 -2.754000 32 1 0 3.043643 -1.741136 -3.691385 33 1 0 4.145368 -2.002568 -0.864313 34 1 0 1.291738 -2.603815 -1.360818 35 1 0 0.809455 -1.819495 -2.846587 36 1 0 3.895209 -0.696156 3.228305 37 1 0 -0.382724 -0.594026 3.366996 38 1 0 5.001451 -1.425998 -2.290546 39 8 0 -1.424813 1.718869 -2.270895 40 1 0 -2.190139 2.264107 -2.467991 41 8 0 -2.929727 -0.508067 -2.034335 42 1 0 -2.688769 -1.143148 -2.712031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840065 0.000000 3 C 2.829501 1.400304 0.000000 4 C 2.827327 1.394405 2.391293 0.000000 5 C 4.128309 2.426825 1.388177 2.762833 0.000000 6 C 4.126477 2.424252 2.766029 1.386659 2.390884 7 C 4.651599 2.811693 2.408717 2.404628 1.387212 8 O 1.944807 2.738043 4.109096 2.761176 5.115575 9 Si 3.392236 4.026068 5.415244 3.661903 6.270686 10 H 1.395254 2.744685 3.712362 3.500556 4.942976 11 C 1.846592 3.115577 3.919862 3.944094 5.163239 12 C 1.892309 2.872379 2.990137 4.215515 4.352670 13 C 4.479019 4.367361 5.647064 3.481018 6.129088 14 C 5.491637 5.152985 6.380702 4.025759 6.666096 15 C 4.750721 4.432130 5.532758 3.607101 5.897758 16 C 6.507434 5.859448 6.925730 4.588967 6.952950 17 C 5.892792 5.234522 6.150556 4.225885 6.217939 18 C 6.679784 5.892964 6.817328 4.675245 6.737544 19 H 5.717395 5.524650 6.794177 4.452836 7.141549 20 H 4.366143 4.253759 5.291388 3.748936 5.799102 21 H 7.366524 6.654234 7.679159 5.329544 7.607618 22 H 6.374187 5.645741 6.391171 4.760541 6.369312 23 H 7.632981 6.702809 7.500048 5.457688 7.249625 24 H 2.400152 3.753641 4.019437 5.011238 5.376287 25 H 2.551735 2.956036 2.687089 4.305976 3.919098 26 C 2.777646 3.983937 4.345450 5.080052 5.621042 27 C 2.762967 3.561417 3.474508 4.877311 4.734626 28 H 5.734142 3.894314 3.390504 3.387925 2.147647 29 H 2.981836 2.165959 1.078878 3.383972 2.118306 30 H 2.952798 2.140813 3.370587 1.073804 3.836265 31 H 3.693817 4.657330 4.918159 5.660811 6.071099 32 H 3.256387 4.753181 5.186256 5.852108 6.518439 33 H 3.082921 3.304456 2.941044 4.563035 4.033550 34 H 2.362023 2.991798 3.771885 3.589464 4.830908 35 H 2.423617 3.873885 4.859154 4.488978 6.086306 36 H 4.967447 3.400682 2.138177 3.845232 1.082491 37 H 4.959671 3.394265 3.848584 2.133147 3.379288 38 H 3.754412 4.563530 4.300883 5.912102 5.487572 39 O 3.796174 4.783394 6.063207 4.720040 7.039650 40 H 4.752701 5.661518 6.940064 5.478746 7.854143 41 O 4.630183 5.336433 6.733423 4.876694 7.558381 42 H 4.653187 5.561747 6.929512 5.269608 7.843826 6 7 8 9 10 6 C 0.000000 7 C 1.384723 0.000000 8 O 4.112627 5.125528 0.000000 9 Si 4.835848 6.035072 1.604988 0.000000 10 H 4.781008 5.388092 2.202411 3.087691 0.000000 11 C 5.186703 5.706536 2.567351 4.064729 2.916760 12 C 5.269004 5.333080 3.811381 5.186671 2.405057 13 C 4.213733 5.525316 2.923828 1.875610 4.211680 14 C 4.463106 5.837521 3.832628 2.884106 5.452525 15 C 4.135728 5.293623 3.655160 2.836962 4.266548 16 C 4.627432 5.922345 5.033682 4.179235 6.466935 17 C 4.312755 5.386141 4.899171 4.146729 5.499743 18 C 4.551139 5.699361 5.477348 4.682876 6.487081 19 H 4.968828 6.350723 3.914437 3.014857 5.816821 20 H 4.425396 5.422979 3.594816 2.934554 3.631027 21 H 5.225797 6.485235 5.847281 5.030393 7.432040 22 H 4.718107 5.586447 5.636724 4.979983 5.879031 23 H 5.100932 6.114569 6.516451 5.765294 7.460315 24 H 6.150477 6.310944 4.098960 5.293545 2.380718 25 H 5.161913 5.013068 4.455132 5.744011 2.856735 26 C 6.211293 6.449698 4.016604 5.494118 3.724319 27 C 5.845278 5.795450 4.513872 6.039486 3.674225 28 H 2.147259 1.082653 6.141799 6.958001 6.442117 29 H 3.844215 3.369295 4.622486 6.018691 3.836435 30 H 2.125341 3.368789 2.147754 2.748585 3.441019 31 H 6.694181 6.881222 4.735153 6.216752 4.751329 32 H 7.062931 7.358274 4.392823 5.705945 3.846322 33 H 5.338102 5.129673 4.756080 6.341240 4.211500 34 H 4.698291 5.234907 2.722367 4.230603 3.616282 35 H 5.799498 6.496351 2.439086 3.660527 3.108146 36 H 3.375958 2.146603 6.127152 7.321755 5.771203 37 H 1.082727 2.148896 4.573769 5.000827 5.514606 38 H 6.826478 6.655488 5.530543 7.014239 4.477015 39 O 5.916436 6.980698 2.631170 1.651930 2.885210 40 H 6.591879 7.705462 3.504166 2.244250 3.800558 41 O 5.965214 7.235599 2.733472 1.649283 4.505968 42 H 6.427225 7.635436 2.894088 2.257325 4.652265 11 12 13 14 15 11 C 0.000000 12 C 2.639140 0.000000 13 C 5.467898 6.263428 0.000000 14 C 6.238264 7.332280 1.398204 0.000000 15 C 6.103118 6.319030 1.398450 2.392530 0.000000 16 C 7.395894 8.272692 2.429705 1.390433 2.767888 17 C 7.281122 7.385465 2.431561 2.773147 1.388247 18 C 7.857496 8.294933 2.810779 2.407486 2.403228 19 H 6.143046 7.603650 2.148068 1.084073 3.378446 20 H 5.890514 5.744527 2.149951 3.380039 1.085414 21 H 8.105584 9.153245 3.407538 2.147764 3.851033 22 H 7.914347 7.678269 3.408499 3.856164 2.145823 23 H 8.842202 9.185270 3.893783 3.390166 3.385886 24 H 3.017601 1.096122 6.544477 7.710974 6.590589 25 H 3.632724 1.088793 6.569490 7.662932 6.404377 26 C 1.528455 2.417078 6.915766 7.740715 7.429391 27 C 2.480180 1.523144 7.212876 8.123222 7.461223 28 H 6.753788 6.358050 6.255944 6.417602 5.951570 29 H 3.913469 2.439810 6.473335 7.301118 6.350693 30 H 3.928049 4.649497 2.530268 3.054198 2.962291 31 H 2.172375 3.392537 7.615486 8.304224 8.231440 32 H 2.151915 2.747190 7.288555 8.204029 7.793313 33 H 2.835287 2.171149 7.314326 8.100222 7.558750 34 H 1.092431 3.339137 5.407166 5.963413 6.138853 35 H 1.085720 3.425072 5.289776 6.044054 6.077184 36 H 5.919818 4.844058 7.192405 7.727062 6.894831 37 H 5.953038 6.260554 4.025997 3.971934 3.978016 38 H 3.436196 2.190869 8.231523 9.183121 8.425124 39 O 4.689252 5.241219 2.854640 4.089762 3.228805 40 H 5.613338 6.171147 3.057806 4.182855 3.371368 41 O 4.726501 6.414447 2.762422 3.111369 4.029350 42 H 4.389474 6.340787 3.644670 3.974354 4.894283 16 17 18 19 20 16 C 0.000000 17 C 2.401436 0.000000 18 C 1.388561 1.388633 0.000000 19 H 2.142847 3.857169 3.385987 0.000000 20 H 3.853242 2.138217 3.381480 4.281089 0.000000 21 H 1.083157 3.383621 2.145235 2.465514 4.936393 22 H 3.384756 1.083033 2.147183 4.940193 2.458320 23 H 2.147942 2.147111 1.083016 4.280424 4.275031 24 H 8.722688 7.745362 8.737258 7.976052 5.907117 25 H 8.464300 7.339491 8.317815 8.060939 5.764295 26 C 8.867765 8.595451 9.252134 7.670097 7.092881 27 C 9.104942 8.516600 9.281217 8.234611 7.018817 28 H 6.289913 5.813293 5.983138 6.952691 6.158367 29 H 7.920615 7.050711 7.803079 7.684865 5.978827 30 H 3.810041 3.737351 4.101648 3.429973 3.276699 31 H 9.426975 9.361777 9.908925 8.126293 7.987497 32 H 9.396414 9.037648 9.771041 8.128164 7.365542 33 H 8.984113 8.496736 9.162986 8.210835 7.221286 34 H 7.056427 7.205298 7.612766 5.787156 6.101357 35 H 7.309811 7.336497 7.879492 5.838893 5.896912 36 H 7.955373 7.147229 7.674618 8.209940 6.746307 37 H 3.879208 3.887491 3.831322 4.501548 4.504436 38 H 10.165157 9.482522 10.299934 9.303343 7.910546 39 O 5.231980 4.587688 5.437895 4.391780 2.834598 40 H 5.245456 4.621743 5.430928 4.496537 3.047737 41 O 4.485797 5.167187 5.354490 2.693210 4.358919 42 H 5.353077 6.069471 6.262352 3.436628 5.140277 21 22 23 24 25 21 H 0.000000 22 H 4.280624 0.000000 23 H 2.473622 2.475312 0.000000 24 H 9.645791 8.018120 9.665782 0.000000 25 H 9.371706 7.488718 9.131149 1.745395 0.000000 26 C 9.591002 9.134359 10.213751 2.682370 3.422116 27 C 9.886744 8.898987 10.170580 2.137554 2.220833 28 H 6.739352 5.924263 6.217515 7.344212 5.969696 29 H 8.701607 7.241612 8.505980 3.483921 1.981843 30 H 4.576891 4.465377 5.002549 5.291927 4.909411 31 H 10.065170 9.952005 10.854888 3.728119 4.313922 32 H 10.160890 9.559304 10.768593 2.555687 3.777360 33 H 9.702765 8.881432 9.992116 3.057224 2.559086 34 H 7.662167 7.901410 8.555008 3.938546 4.194291 35 H 8.003134 8.043013 8.911426 3.523511 4.453740 36 H 8.584206 7.202438 8.111511 5.868124 4.265378 37 H 4.353469 4.363682 4.273411 7.094707 6.192435 38 H 10.962806 9.807752 11.180636 2.467632 2.642983 39 O 6.176703 5.182205 6.484669 5.037548 5.733663 40 H 6.162148 5.195308 6.441628 5.917848 6.628842 41 O 5.077656 6.122657 6.403207 6.476845 7.115702 42 H 5.884760 7.013535 7.309613 6.357586 7.153031 26 27 28 29 30 26 C 0.000000 27 C 1.531688 0.000000 28 H 7.467024 6.772825 0.000000 29 H 3.952916 2.788554 4.257965 0.000000 30 H 5.270511 5.345191 4.263057 4.285423 0.000000 31 H 1.090149 2.189364 7.842472 4.533065 5.860380 32 H 1.092386 2.148442 8.398690 4.736897 5.943277 33 H 2.161419 1.094057 6.040314 2.268054 5.175057 34 H 2.192572 2.999476 6.226684 3.944718 3.597123 35 H 2.204948 3.401636 7.544768 4.924020 4.217390 36 H 6.153271 5.089183 2.478494 2.421638 4.918631 37 H 7.093998 6.848358 2.485711 4.926906 2.431158 38 H 2.179794 1.090921 7.587222 3.442522 6.412611 39 O 5.879754 6.323824 7.928836 6.489326 4.000260 40 H 6.804305 7.273183 8.606288 7.397634 4.696059 41 O 6.170657 7.023498 8.110277 7.336223 3.871561 42 H 5.760707 6.783231 8.548657 7.439167 4.337093 31 32 33 34 35 31 H 0.000000 32 H 1.758188 0.000000 33 H 2.456519 3.045403 0.000000 34 H 2.411426 3.040548 2.958246 0.000000 35 H 2.739538 2.389858 3.884745 1.747932 0.000000 36 H 6.535995 7.049771 4.303350 5.610461 6.905656 37 H 7.545363 7.929477 6.355438 5.403267 6.444508 38 H 2.615307 2.427896 1.760525 4.001702 4.246982 39 O 6.758977 5.827223 6.845033 5.185893 4.224144 40 H 7.669592 6.703069 7.804802 6.086539 5.081014 41 O 6.706397 6.320398 7.325262 4.760940 4.044883 42 H 6.207788 5.846132 7.131486 4.450141 3.565546 36 37 38 39 40 36 H 0.000000 37 H 4.281399 0.000000 38 H 5.675752 7.854254 0.000000 39 O 8.023477 6.182334 7.154540 0.000000 40 H 8.845474 6.744090 8.085006 0.960133 0.000000 41 O 8.620354 5.972352 7.988231 2.698143 2.901723 42 H 8.878972 6.524871 7.706954 3.159641 3.452184 41 42 41 O 0.000000 42 H 0.959511 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3766415 0.2045579 0.1494590 Leave Link 202 at Fri Mar 2 09:11:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2028.5525865946 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030960726 Hartrees. Nuclear repulsion after empirical dispersion term = 2028.5494905219 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 391.931 Ang**2 GePol: Cavity volume = 494.396 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151906186 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2028.5342999033 Hartrees. Leave Link 301 at Fri Mar 2 09:11:42 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44381 LenP2D= 95848. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 09:11:45 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 09:11:45 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000021 0.000025 -0.000018 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45811717366 Leave Link 401 at Fri Mar 2 09:11:54 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1981 290. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-11 for 2047 2046. E= -1478.99917172509 DIIS: error= 1.83D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99917172509 IErMin= 1 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-05 BMatP= 3.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.72D-03 OVMax= 1.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 E= -1478.99920480447 Delta-E= -0.000033079381 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99920480447 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.100D+01 Coeff: -0.117D-03 0.100D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=2.95D-04 DE=-3.31D-05 OVMax= 7.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 1.07D+00 E= -1478.99920576609 Delta-E= -0.000000961616 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99920576609 IErMin= 3 ErrMin= 3.27D-05 ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.538D+00 0.512D+00 Coeff: -0.504D-01 0.538D+00 0.512D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.71D-04 DE=-9.62D-07 OVMax= 2.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.12D+00 8.92D-01 E= -1478.99920701532 Delta-E= -0.000001249232 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99920701532 IErMin= 4 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.347D-01 0.171D+00 0.807D+00 Coeff: -0.130D-01 0.347D-01 0.171D+00 0.807D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=5.19D-05 DE=-1.25D-06 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.95D-07 CP: 1.00D+00 1.11D+00 1.01D+00 9.83D-01 E= -1478.99920708676 Delta-E= -0.000000071441 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99920708676 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-09 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-04-0.396D-01 0.831D-02 0.275D+00 0.756D+00 Coeff: -0.871D-04-0.396D-01 0.831D-02 0.275D+00 0.756D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.95D-05 DE=-7.14D-08 OVMax= 2.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.12D+00 1.05D+00 1.06D+00 9.44D-01 E= -1478.99920709415 Delta-E= -0.000000007388 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99920709415 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.198D-01-0.143D-01 0.359D-01 0.318D+00 0.679D+00 Coeff: 0.118D-02-0.198D-01-0.143D-01 0.359D-01 0.318D+00 0.679D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=8.26D-08 MaxDP=7.84D-06 DE=-7.39D-09 OVMax= 9.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.74D-08 CP: 1.00D+00 1.12D+00 1.05D+00 1.07D+00 1.01D+00 CP: 8.89D-01 E= -1478.99920709502 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99920709502 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.203D-02-0.646D-02-0.210D-01 0.294D-01 0.255D+00 Coeff-Com: 0.744D+00 Coeff: 0.401D-03-0.203D-02-0.646D-02-0.210D-01 0.294D-01 0.255D+00 Coeff: 0.744D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.79D-06 DE=-8.67D-10 OVMax= 3.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.12D+00 1.06D+00 1.08D+00 1.04D+00 CP: 9.94D-01 9.03D-01 E= -1478.99920709493 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.99920709502 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 9.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04 0.142D-02-0.974D-03-0.127D-01-0.219D-01 0.277D-01 Coeff-Com: 0.290D+00 0.716D+00 Coeff: 0.364D-04 0.142D-02-0.974D-03-0.127D-01-0.219D-01 0.277D-01 Coeff: 0.290D+00 0.716D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=7.35D-09 MaxDP=4.28D-07 DE= 8.69D-11 OVMax= 1.64D-06 Error on total polarization charges = 0.00924 SCF Done: E(RM062X) = -1478.99920709 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0037 KE= 1.473598304594D+03 PE=-7.536590142183D+03 EE= 2.555458330590D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Fri Mar 2 09:27:50 2018, MaxMem= 3087007744 cpu: 11414.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 09:27:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44984977D+02 Leave Link 801 at Fri Mar 2 09:27:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 09:27:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 09:27:51 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 09:27:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 09:27:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44381 LenP2D= 95848. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Fri Mar 2 09:28:13 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 09:28:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 09:32:54 2018, MaxMem= 3087007744 cpu: 3361.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.37138884D+00-4.60309011D-01 7.91530211D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006635153 0.000998808 -0.001023440 2 6 -0.001174570 -0.000031468 -0.000201199 3 6 -0.000850554 0.000187447 -0.000794602 4 6 -0.000641969 -0.000368699 0.000654619 5 6 0.000032139 0.000099693 -0.000830627 6 6 0.000144034 -0.000353235 0.000642081 7 6 0.000531182 -0.000132829 -0.000063100 8 8 0.002500704 0.000793833 0.001043192 9 14 0.003380418 0.000285348 0.000946092 10 1 -0.000019832 0.000113290 0.000015856 11 6 -0.001125000 0.000237002 -0.000811378 12 6 -0.002080953 0.000401504 -0.000137611 13 6 0.001008360 -0.000133361 0.000060274 14 6 0.000787111 -0.000213703 -0.000351667 15 6 0.000683043 -0.000039231 0.000130063 16 6 0.000187011 -0.000102371 -0.000612400 17 6 0.000058212 0.000041170 -0.000132662 18 6 -0.000196692 0.000023358 -0.000524697 19 1 0.000093710 -0.000026657 -0.000035704 20 1 0.000076201 -0.000004703 0.000038687 21 1 0.000002007 -0.000009887 -0.000074371 22 1 -0.000018208 0.000008736 -0.000002643 23 1 -0.000056329 0.000008204 -0.000061068 24 1 -0.000180719 -0.000028487 -0.000048145 25 1 -0.000207465 0.000106127 -0.000049945 26 6 -0.000681191 -0.000105175 0.000536326 27 6 -0.001422594 0.000567941 0.000923418 28 1 0.000101115 -0.000012676 -0.000008305 29 1 -0.000097523 0.000041470 -0.000106039 30 1 -0.000089330 -0.000050638 0.000128872 31 1 -0.000042244 -0.000009907 0.000115092 32 1 0.000015541 -0.000065024 0.000029682 33 1 -0.000156173 0.000078532 0.000098940 34 1 -0.000173575 0.000015116 -0.000108723 35 1 -0.000021179 0.000021857 -0.000145937 36 1 0.000029645 0.000022388 -0.000121962 37 1 0.000039779 -0.000046684 0.000098287 38 1 -0.000095683 0.000041010 0.000123651 39 8 0.002209964 -0.000507563 0.000020721 40 1 0.000168758 0.000010414 0.000012791 41 8 0.003665702 -0.001871083 0.000679001 42 1 0.000252297 0.000010131 -0.000051422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635153 RMS 0.000927247 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 09:32:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 300 Point Number: 109 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.611526 -0.271946 -1.162636 2 6 1.670847 -0.438770 0.668891 3 6 2.892745 -0.523358 1.347612 4 6 0.503113 -0.487897 1.429383 5 6 2.935956 -0.631048 2.730931 6 6 0.547048 -0.578088 2.812408 7 6 1.762998 -0.646306 3.471400 8 8 -0.327154 -0.420786 -1.203153 9 14 -1.712986 0.374374 -1.355384 10 1 1.297102 1.001886 -1.637214 11 6 1.598244 -1.861857 -2.101736 12 6 3.451286 -0.064338 -1.553810 13 6 -2.455869 0.935037 0.273019 14 6 -3.434181 0.202744 0.952451 15 6 -1.963218 2.088669 0.891153 16 6 -3.887699 0.596256 2.206553 17 6 -2.410546 2.488577 2.143033 18 6 -3.371275 1.736988 2.806669 19 1 -3.845325 -0.688428 0.492032 20 1 -1.206731 2.681200 0.386417 21 1 -4.644363 0.012699 2.716603 22 1 -2.007673 3.382937 2.602132 23 1 -3.719561 2.042714 3.785522 24 1 3.453516 0.483974 -2.502931 25 1 4.005851 0.552665 -0.848661 26 6 2.983033 -2.150832 -2.680552 27 6 4.026092 -1.452740 -1.802623 28 1 1.799366 -0.716404 4.551169 29 1 3.830704 -0.510545 0.814652 30 1 -0.452558 -0.459002 0.940596 31 1 3.159709 -3.224059 -2.754000 32 1 3.043643 -1.741136 -3.691385 33 1 4.145368 -2.002568 -0.864313 34 1 1.291738 -2.603815 -1.360818 35 1 0.809455 -1.819495 -2.846587 36 1 3.895209 -0.696156 3.228305 37 1 -0.382724 -0.594026 3.366996 38 1 5.001451 -1.425998 -2.290546 39 8 -1.424813 1.718869 -2.270895 40 1 -2.190139 2.264107 -2.467991 41 8 -2.929727 -0.508067 -2.034335 42 1 -2.688769 -1.143148 -2.712031 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.14646 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. Point Number110 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 09:32:54 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.606330 -0.271162 -1.163426 2 6 0 1.668468 -0.438835 0.668488 3 6 0 2.891025 -0.522964 1.346004 4 6 0 0.501815 -0.488662 1.430713 5 6 0 2.936027 -0.630837 2.729249 6 6 0 0.547346 -0.578822 2.813711 7 6 0 1.764081 -0.646581 3.471272 8 8 0 -0.323390 -0.419616 -1.201557 9 14 0 -1.710059 0.374629 -1.354564 10 1 0 1.296581 1.004685 -1.636840 11 6 0 1.595950 -1.861362 -2.103372 12 6 0 3.447056 -0.063509 -1.554105 13 6 0 -2.453821 0.934780 0.273136 14 6 0 -3.432573 0.202314 0.951727 15 6 0 -1.961825 2.088596 0.891418 16 6 0 -3.887314 0.596045 2.205302 17 6 0 -2.410425 2.488661 2.142765 18 6 0 -3.371676 1.737033 2.805597 19 1 0 -3.843046 -0.689075 0.491149 20 1 0 -1.204873 2.681099 0.387351 21 1 0 -4.644312 0.012451 2.714795 22 1 0 -2.008112 3.383152 2.602079 23 1 0 -3.720937 2.042915 3.784049 24 1 0 3.449123 0.483313 -2.504147 25 1 0 4.000868 0.555278 -0.849861 26 6 0 2.981632 -2.151045 -2.679454 27 6 0 4.023191 -1.451577 -1.800755 28 1 0 1.801820 -0.716718 4.550992 29 1 0 3.828378 -0.509514 0.812077 30 1 0 -0.454744 -0.460253 0.943694 31 1 0 3.158678 -3.224338 -2.751194 32 1 0 3.043995 -1.742705 -3.690726 33 1 0 4.141583 -2.000651 -0.861896 34 1 0 1.287488 -2.603472 -1.363400 35 1 0 0.808883 -1.818926 -2.850158 36 1 0 3.895958 -0.695598 3.225370 37 1 0 -0.381776 -0.595184 3.369388 38 1 0 4.999134 -1.425006 -2.287570 39 8 0 -1.421419 1.718094 -2.270868 40 1 0 -2.186037 2.264425 -2.467688 41 8 0 -2.924151 -0.510911 -2.033300 42 1 0 -2.682552 -1.143147 -2.713430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840621 0.000000 3 C 2.830386 1.400269 0.000000 4 C 2.827865 1.394471 2.390958 0.000000 5 C 4.129211 2.426996 1.388175 2.762571 0.000000 6 C 4.127193 2.424560 2.765885 1.386681 2.390740 7 C 4.652554 2.812099 2.408745 2.404607 1.387193 8 O 1.935797 2.732203 4.102829 2.759452 5.110739 9 Si 3.384082 4.021058 5.410057 3.659976 6.266946 10 H 1.395654 2.745284 3.711243 3.503088 4.942211 11 C 1.847252 3.116416 3.920041 3.946035 5.163742 12 C 1.893151 2.871265 2.988461 4.214776 4.350877 13 C 4.472452 4.363071 5.643000 3.478787 6.126509 14 C 5.485307 5.148973 6.377255 4.023219 6.664293 15 C 4.745795 4.429066 5.529652 3.605914 5.895922 16 C 6.502346 5.856576 6.923616 4.587050 6.952535 17 C 5.889129 5.232695 6.148991 4.225235 6.217699 18 C 6.675816 5.891068 6.816115 4.674179 6.737934 19 H 5.710339 5.520041 6.790146 4.449805 7.139210 20 H 4.361607 4.250778 5.287856 3.748170 5.796591 21 H 7.361491 6.651482 7.677341 5.327532 7.607599 22 H 6.371596 5.644785 6.390385 4.760544 6.369678 23 H 7.629694 6.701603 7.499723 5.456986 7.250981 24 H 2.400552 3.753225 4.018424 5.011436 5.375224 25 H 2.552477 2.955289 2.686295 4.305137 3.918008 26 C 2.779165 3.983061 4.343175 5.080008 5.618468 27 C 2.764197 3.559147 3.470766 4.875416 4.730379 28 H 5.735095 3.894720 3.390554 3.387944 2.147684 29 H 2.982771 2.165831 1.078837 3.383662 2.118150 30 H 2.953596 2.141080 3.370453 1.073778 3.835966 31 H 3.694867 4.655532 4.914885 5.659611 6.067214 32 H 3.258768 4.753409 5.184575 5.853584 6.516440 33 H 3.083759 3.301158 2.936371 4.559614 4.028161 34 H 2.362482 2.993220 3.773687 3.591208 4.833089 35 H 2.424162 3.876133 4.860310 4.493301 6.088193 36 H 4.968307 3.400777 2.138156 3.844973 1.082495 37 H 4.960238 3.394526 3.848445 2.133199 3.379181 38 H 3.755819 4.561157 4.296587 5.910013 5.482298 39 O 3.788249 4.779075 6.058158 4.719143 7.036049 40 H 4.744717 5.656891 6.934720 5.477369 7.850238 41 O 4.619461 5.328884 6.725780 4.872077 7.552348 42 H 4.642992 5.555609 6.923033 5.267112 7.839238 6 7 8 9 10 6 C 0.000000 7 C 1.384711 0.000000 8 O 4.111678 5.122927 0.000000 9 Si 4.835231 6.033342 1.605331 0.000000 10 H 4.782912 5.388696 2.200548 3.084888 0.000000 11 C 5.188659 5.707943 2.564325 4.060795 2.919161 12 C 5.267986 5.331678 3.803598 5.179538 2.402587 13 C 4.213373 5.524444 2.923670 1.875195 4.209324 14 C 4.462837 5.837290 3.832813 2.883701 5.450631 15 C 4.135972 5.293318 3.654605 2.836460 4.264289 16 C 4.627816 5.923265 5.033866 4.178769 6.465432 17 C 4.313702 5.387130 4.898804 4.146198 5.498135 18 C 4.552140 5.700942 5.477268 4.682313 6.485692 19 H 4.968097 6.350025 3.914824 3.014591 5.814888 20 H 4.425446 5.422058 3.593894 2.934159 3.628359 21 H 5.226155 6.486453 5.847637 5.029980 7.430711 22 H 4.719364 5.587816 5.636221 4.979465 5.877630 23 H 5.102283 6.116914 6.516414 5.764734 7.459185 24 H 6.150451 6.310441 4.091928 5.286824 2.378547 25 H 5.160887 5.011973 4.446719 5.736030 2.852099 26 C 6.210676 6.448044 4.013128 5.490567 3.726268 27 C 5.842645 5.791880 4.507410 6.033595 3.673486 28 H 2.147293 1.082653 6.139756 6.957005 6.442652 29 H 3.844023 3.369188 4.615190 6.012514 3.834056 30 H 2.124901 3.368465 2.149652 2.748606 3.445626 31 H 6.692233 6.878141 4.732086 6.213513 4.753297 32 H 7.063680 7.357574 4.391561 5.704541 3.849683 33 H 5.333875 5.124683 4.748792 6.334540 4.210300 34 H 4.700561 5.237425 2.718519 4.225452 3.618515 35 H 5.803936 6.499791 2.440901 3.659720 3.111715 36 H 3.375841 2.146571 6.121825 7.317691 5.769645 37 H 1.082734 2.148889 4.574688 5.002059 5.517135 38 H 6.823306 6.650998 5.524445 7.008741 4.476131 39 O 5.916485 6.979346 2.630380 1.651613 2.880706 40 H 6.591555 7.703806 3.503800 2.244310 3.795508 41 O 5.962334 7.231753 2.732049 1.648904 4.502088 42 H 6.426506 7.633457 2.893942 2.257410 4.648196 11 12 13 14 15 11 C 0.000000 12 C 2.638287 0.000000 13 C 5.465056 6.257454 0.000000 14 C 6.235257 7.326606 1.398195 0.000000 15 C 6.101532 6.314121 1.398436 2.392655 0.000000 16 C 7.393896 8.268079 2.429591 1.390418 2.767943 17 C 7.280345 7.381768 2.431449 2.773219 1.388223 18 C 7.856444 8.291203 2.810592 2.407468 2.403197 19 H 6.139094 7.597366 2.148111 1.084064 3.378559 20 H 5.889165 5.739562 2.150010 3.380169 1.085412 21 H 8.103504 9.148743 3.407440 2.147735 3.851080 22 H 7.914257 7.675428 3.408395 3.856226 2.145782 23 H 8.841628 9.182212 3.893592 3.390134 3.385834 24 H 3.015355 1.096175 6.539256 7.705827 6.586741 25 H 3.632501 1.088836 6.562633 7.656785 6.398189 26 C 1.528366 2.416782 6.912615 7.737300 7.427210 27 C 2.480121 1.522991 7.207455 8.117878 7.456610 28 H 6.755231 6.356547 6.256036 6.418582 5.952083 29 H 3.912936 2.437856 6.468575 7.297097 6.346882 30 H 3.931037 4.649778 2.528256 3.050661 2.961530 31 H 2.172441 3.392201 7.612160 8.300492 8.228939 32 H 2.151885 2.747236 7.287463 8.202525 7.793147 33 H 2.835651 2.171184 7.307832 8.093833 7.552989 34 H 1.092444 3.339388 5.403228 5.959130 6.136590 35 H 1.085801 3.423623 5.289906 6.043981 6.078235 36 H 5.919842 4.841945 7.189820 7.725482 6.892944 37 H 5.955309 6.259665 4.027523 3.973469 3.979895 38 H 3.435985 2.191025 8.226320 9.177958 8.420588 39 O 4.684557 5.233537 2.855063 4.089921 3.229452 40 H 5.608767 6.163249 3.058067 4.183127 3.371169 41 O 4.718044 6.404848 2.762405 3.110880 4.029577 42 H 4.381048 6.331014 3.645500 3.975698 4.894746 16 17 18 19 20 16 C 0.000000 17 C 2.401481 0.000000 18 C 1.388557 1.388630 0.000000 19 H 2.142851 3.857233 3.385979 0.000000 20 H 3.853295 2.138192 3.381450 4.281215 0.000000 21 H 1.083149 3.383650 2.145235 2.465516 4.936438 22 H 3.384790 1.083023 2.147192 4.940247 2.458270 23 H 2.147919 2.147078 1.083013 4.280405 4.274975 24 H 8.718654 7.742707 8.734328 7.970070 5.903449 25 H 8.459261 7.334743 8.313442 8.054422 5.757564 26 C 8.865087 8.593890 9.250268 7.665919 7.090962 27 C 9.100403 8.512828 9.277379 8.228725 7.014234 28 H 6.292206 5.815240 5.986014 6.953244 6.158025 29 H 7.918033 7.048578 7.801402 7.680233 5.974447 30 H 3.806568 3.736116 4.099176 3.426040 3.277241 31 H 9.423810 9.359707 9.906495 8.121853 7.985314 32 H 9.395528 9.037963 9.770958 8.125857 7.365707 33 H 8.978515 8.491804 9.158048 8.203979 7.215539 34 H 7.053447 7.203997 7.611066 5.781579 6.099483 35 H 7.310542 7.338156 7.880957 5.837923 5.898043 36 H 7.955388 7.147167 7.675441 8.207813 6.743508 37 H 3.881098 3.889746 3.833614 4.502607 4.506003 38 H 10.160684 9.478725 10.296081 9.297689 7.906011 39 O 5.232182 4.588253 5.438230 4.391751 2.835560 40 H 5.245442 4.621354 5.430599 4.497060 3.047548 41 O 4.485397 5.167289 5.354293 2.692388 4.359404 42 H 5.354453 6.070150 6.263384 3.438351 5.140354 21 22 23 24 25 21 H 0.000000 22 H 4.280640 0.000000 23 H 2.473602 2.475290 0.000000 24 H 9.641719 8.016485 9.663515 0.000000 25 H 9.366993 7.484691 9.127565 1.745355 0.000000 26 C 9.588204 9.133426 10.212277 2.681253 3.422051 27 C 9.882266 8.895852 10.167253 2.137314 2.220848 28 H 6.742100 5.926448 6.221303 7.343614 5.968501 29 H 8.699382 7.240275 8.505273 3.482367 1.981305 30 H 4.573044 4.464859 5.000149 5.293212 4.909238 31 H 10.061833 9.950487 10.852763 3.727206 4.313914 32 H 10.159790 9.560209 10.768820 2.554849 3.777148 33 H 9.697281 8.877118 9.987715 3.057216 2.559828 34 H 7.659045 7.900992 8.553915 3.937284 4.195695 35 H 8.003748 8.045121 8.913237 3.520069 4.452729 36 H 8.584767 7.202967 8.113486 5.866588 4.264177 37 H 4.355103 4.365878 4.275687 7.094882 6.191380 38 H 10.958375 9.804517 11.177239 2.468019 2.642928 39 O 6.176819 5.182879 6.485007 5.030038 5.724735 40 H 6.162194 5.194781 6.441211 5.910052 6.619391 41 O 5.077132 6.122875 6.403003 6.467519 7.105855 42 H 5.886386 7.014050 7.310709 6.347173 7.143223 26 27 28 29 30 26 C 0.000000 27 C 1.531734 0.000000 28 H 7.465159 6.768988 0.000000 29 H 3.949986 2.784300 4.257859 0.000000 30 H 5.272063 5.344775 4.262682 4.285426 0.000000 31 H 1.090161 2.189383 7.839078 4.529422 5.860817 32 H 1.092384 2.148387 8.397712 4.734052 5.946739 33 H 2.161394 1.094055 6.035092 2.263575 5.172930 34 H 2.192444 3.000369 6.229319 3.946325 3.598811 35 H 2.204605 3.401171 7.548365 4.923807 4.223276 36 H 6.149900 5.084253 2.478534 2.421401 4.918337 37 H 7.093779 6.845986 2.485769 4.926721 2.430540 38 H 2.179683 1.090944 7.582244 3.437529 6.412222 39 O 5.875716 6.317563 7.928137 6.482835 4.001633 40 H 6.800443 7.266910 8.605352 7.390858 4.696677 41 O 6.163265 7.014591 8.107408 7.327539 3.868208 42 H 5.753259 6.774591 8.547705 7.431211 4.336361 31 32 33 34 35 31 H 0.000000 32 H 1.758155 0.000000 33 H 2.456208 3.045245 0.000000 34 H 2.410975 3.040178 2.959858 0.000000 35 H 2.739802 2.389161 3.884984 1.747863 0.000000 36 H 6.531266 7.046606 4.297586 5.612567 6.906804 37 H 7.543792 7.930821 6.351369 5.405455 6.449649 38 H 2.615305 2.427415 1.760485 4.002397 4.246160 39 O 6.755416 5.825209 6.838221 5.180503 4.221414 40 H 7.666347 6.701205 7.797963 6.081221 5.078344 41 O 6.699169 6.315311 7.315471 4.750314 4.039023 42 H 6.201028 5.840198 7.122662 4.440309 3.558861 36 37 38 39 40 36 H 0.000000 37 H 4.281335 0.000000 38 H 5.669352 7.851367 0.000000 39 O 8.019291 6.184222 7.148626 0.000000 40 H 8.841001 6.745678 8.079048 0.960133 0.000000 41 O 8.614036 5.971584 7.979891 2.698724 2.904478 42 H 8.873919 6.526447 7.698642 3.158008 3.452312 41 42 41 O 0.000000 42 H 0.959515 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3768252 0.2047911 0.1496177 Leave Link 202 at Fri Mar 2 09:32:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2029.2825394474 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030971087 Hartrees. Nuclear repulsion after empirical dispersion term = 2029.2794423386 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 391.851 Ang**2 GePol: Cavity volume = 494.265 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151874579 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2029.2642548808 Hartrees. Leave Link 301 at Fri Mar 2 09:32:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44385 LenP2D= 95879. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 09:32:58 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 09:32:58 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000022 0.000025 -0.000017 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45814321028 Leave Link 401 at Fri Mar 2 09:33:07 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 1959 1697. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3219. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-11 for 2058 2048. E= -1478.99943940003 DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99943940003 IErMin= 1 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.70D-03 OVMax= 1.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -1478.99947216380 Delta-E= -0.000032763767 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99947216380 IErMin= 2 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-04 0.100D+01 Coeff: 0.874D-04 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=2.87D-04 DE=-3.28D-05 OVMax= 6.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 1.07D+00 E= -1478.99947311125 Delta-E= -0.000000947459 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99947311125 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-01 0.538D+00 0.512D+00 Coeff: -0.505D-01 0.538D+00 0.512D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.70D-04 DE=-9.47D-07 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.12D+00 8.87D-01 E= -1478.99947435042 Delta-E= -0.000001239165 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99947435042 IErMin= 4 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.348D-01 0.171D+00 0.808D+00 Coeff: -0.130D-01 0.348D-01 0.171D+00 0.808D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=5.06D-05 DE=-1.24D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.88D-07 CP: 1.00D+00 1.11D+00 1.00D+00 9.85D-01 E= -1478.99947442014 Delta-E= -0.000000069721 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99947442014 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-04-0.394D-01 0.817D-02 0.275D+00 0.756D+00 Coeff: -0.849D-04-0.394D-01 0.817D-02 0.275D+00 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=1.94D-05 DE=-6.97D-08 OVMax= 2.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.12D+00 1.04D+00 1.06D+00 9.44D-01 E= -1478.99947442746 Delta-E= -0.000000007322 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99947442746 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-10 BMatP= 6.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.197D-01-0.143D-01 0.357D-01 0.318D+00 0.679D+00 Coeff: 0.117D-02-0.197D-01-0.143D-01 0.357D-01 0.318D+00 0.679D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.18D-08 MaxDP=7.85D-06 DE=-7.32D-09 OVMax= 9.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.12D+00 1.05D+00 1.07D+00 1.02D+00 CP: 8.86D-01 E= -1478.99947442830 Delta-E= -0.000000000835 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99947442830 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 9.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.198D-02-0.639D-02-0.211D-01 0.292D-01 0.254D+00 Coeff-Com: 0.746D+00 Coeff: 0.397D-03-0.198D-02-0.639D-02-0.211D-01 0.292D-01 0.254D+00 Coeff: 0.746D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=1.79D-06 DE=-8.35D-10 OVMax= 3.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.12D+00 1.05D+00 1.08D+00 1.04D+00 CP: 9.91D-01 9.03D-01 E= -1478.99947442855 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99947442855 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-12 BMatP= 9.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04 0.142D-02-0.941D-03-0.126D-01-0.220D-01 0.265D-01 Coeff-Com: 0.289D+00 0.719D+00 Coeff: 0.343D-04 0.142D-02-0.941D-03-0.126D-01-0.220D-01 0.265D-01 Coeff: 0.289D+00 0.719D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=4.16D-07 DE=-2.49D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.00925 SCF Done: E(RM062X) = -1478.99947443 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 KE= 1.473601085598D+03 PE=-7.538037473611D+03 EE= 2.556172658704D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Fri Mar 2 09:49:01 2018, MaxMem= 3087007744 cpu: 11386.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 09:49:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45100390D+02 Leave Link 801 at Fri Mar 2 09:49:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 09:49:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 09:49:02 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 09:49:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 09:49:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44385 LenP2D= 95879. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Fri Mar 2 09:49:24 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 09:49:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 09:54:04 2018, MaxMem= 3087007744 cpu: 3353.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.32886659D+00-4.48996106D-01 7.85647483D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006429583 0.000982290 -0.000964594 2 6 -0.001143943 -0.000031680 -0.000189774 3 6 -0.000827730 0.000197077 -0.000773377 4 6 -0.000625117 -0.000377540 0.000642643 5 6 0.000038013 0.000106787 -0.000811095 6 6 0.000147118 -0.000362925 0.000629956 7 6 0.000527219 -0.000135005 -0.000061690 8 8 0.002367867 0.000730218 0.001029110 9 14 0.003274308 0.000293027 0.000915872 10 1 -0.000024162 0.000109210 0.000017190 11 6 -0.001116319 0.000241968 -0.000786571 12 6 -0.002042677 0.000409142 -0.000151380 13 6 0.000990146 -0.000117191 0.000053639 14 6 0.000780291 -0.000206047 -0.000353304 15 6 0.000676514 -0.000031496 0.000128927 16 6 0.000189269 -0.000103583 -0.000609718 17 6 0.000060113 0.000041205 -0.000128961 18 6 -0.000193644 0.000021525 -0.000521872 19 1 0.000092961 -0.000025730 -0.000036179 20 1 0.000075318 -0.000003912 0.000038374 21 1 0.000002557 -0.000010256 -0.000073929 22 1 -0.000017824 0.000008455 -0.000002009 23 1 -0.000055853 0.000007809 -0.000060734 24 1 -0.000178578 -0.000027287 -0.000048653 25 1 -0.000203283 0.000105427 -0.000051078 26 6 -0.000686598 -0.000103631 0.000533464 27 6 -0.001409379 0.000566954 0.000898390 28 1 0.000099650 -0.000012944 -0.000008239 29 1 -0.000095242 0.000043221 -0.000103447 30 1 -0.000086577 -0.000051995 0.000125497 31 1 -0.000043123 -0.000009607 0.000114983 32 1 0.000013644 -0.000065236 0.000029512 33 1 -0.000154283 0.000078840 0.000096777 34 1 -0.000172364 0.000015475 -0.000107203 35 1 -0.000021863 0.000025038 -0.000141674 36 1 0.000029498 0.000023538 -0.000119250 37 1 0.000039672 -0.000048041 0.000096380 38 1 -0.000095166 0.000040549 0.000120437 39 8 0.002200886 -0.000499990 0.000014771 40 1 0.000170221 0.000013047 0.000012947 41 8 0.003597368 -0.001842016 0.000653392 42 1 0.000250673 0.000005309 -0.000047530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429583 RMS 0.000902812 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 09:54:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 300 Point Number: 110 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.606330 -0.271162 -1.163426 2 6 1.668468 -0.438835 0.668488 3 6 2.891025 -0.522964 1.346004 4 6 0.501815 -0.488662 1.430713 5 6 2.936027 -0.630837 2.729249 6 6 0.547346 -0.578822 2.813711 7 6 1.764081 -0.646581 3.471272 8 8 -0.323390 -0.419616 -1.201557 9 14 -1.710059 0.374629 -1.354564 10 1 1.296581 1.004685 -1.636840 11 6 1.595950 -1.861362 -2.103372 12 6 3.447056 -0.063509 -1.554105 13 6 -2.453821 0.934780 0.273136 14 6 -3.432573 0.202314 0.951727 15 6 -1.961825 2.088596 0.891418 16 6 -3.887314 0.596045 2.205302 17 6 -2.410425 2.488661 2.142765 18 6 -3.371676 1.737033 2.805597 19 1 -3.843046 -0.689075 0.491149 20 1 -1.204873 2.681099 0.387351 21 1 -4.644312 0.012451 2.714795 22 1 -2.008112 3.383152 2.602079 23 1 -3.720937 2.042915 3.784049 24 1 3.449123 0.483313 -2.504147 25 1 4.000868 0.555278 -0.849861 26 6 2.981632 -2.151045 -2.679454 27 6 4.023191 -1.451577 -1.800755 28 1 1.801820 -0.716718 4.550992 29 1 3.828378 -0.509514 0.812077 30 1 -0.454744 -0.460253 0.943694 31 1 3.158678 -3.224338 -2.751194 32 1 3.043995 -1.742705 -3.690726 33 1 4.141583 -2.000651 -0.861896 34 1 1.287488 -2.603472 -1.363400 35 1 0.808883 -1.818926 -2.850158 36 1 3.895958 -0.695598 3.225370 37 1 -0.381776 -0.595184 3.369388 38 1 4.999134 -1.425006 -2.287570 39 8 -1.421419 1.718094 -2.270868 40 1 -2.186037 2.264425 -2.467688 41 8 -2.924151 -0.510911 -2.033300 42 1 -2.682552 -1.143147 -2.713430 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.25798 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. Point Number111 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 09:54:04 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.601177 -0.270372 -1.164187 2 6 0 1.666096 -0.438902 0.668099 3 6 0 2.889313 -0.522540 1.344401 4 6 0 0.500522 -0.489465 1.432051 5 6 0 2.936114 -0.630605 2.727568 6 6 0 0.547658 -0.579595 2.815019 7 6 0 1.765183 -0.646867 3.471145 8 8 0 -0.319746 -0.418520 -1.199944 9 14 0 -1.707157 0.374896 -1.353752 10 1 0 1.295940 1.007438 -1.636418 11 6 0 1.593618 -1.860843 -2.104996 12 6 0 3.442805 -0.062644 -1.554435 13 6 0 -2.451763 0.934553 0.273240 14 6 0 -3.430942 0.201890 0.950983 15 6 0 -1.960412 2.088537 0.891687 16 6 0 -3.886915 0.595826 2.204026 17 6 0 -2.410296 2.488748 2.142500 18 6 0 -3.372079 1.737076 2.804504 19 1 0 -3.840732 -0.689713 0.490232 20 1 0 -1.202992 2.681017 0.388301 21 1 0 -4.644245 0.012187 2.712955 22 1 0 -2.008551 3.383365 2.602041 23 1 0 -3.722334 2.043110 3.782550 24 1 0 3.444677 0.482666 -2.505407 25 1 0 3.995870 0.557938 -0.851118 26 6 0 2.980187 -2.151259 -2.678334 27 6 0 4.020248 -1.450389 -1.798896 28 1 0 1.804297 -0.717048 4.550813 29 1 0 3.826055 -0.508413 0.809502 30 1 0 -0.456916 -0.461570 0.946782 31 1 0 3.157601 -3.224619 -2.748321 32 1 0 3.044310 -1.744317 -3.690057 33 1 0 4.137754 -1.998682 -0.859472 34 1 0 1.283162 -2.603115 -1.366005 35 1 0 0.808280 -1.818260 -2.853711 36 1 0 3.896722 -0.694995 3.222432 37 1 0 -0.380808 -0.596406 3.371791 38 1 0 4.996772 -1.424003 -2.284602 39 8 0 -1.417957 1.717312 -2.270849 40 1 0 -2.181807 2.264822 -2.467375 41 8 0 -2.918550 -0.513779 -2.032285 42 1 0 -2.676235 -1.143242 -2.714732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841166 0.000000 3 C 2.831237 1.400228 0.000000 4 C 2.828409 1.394540 2.390628 0.000000 5 C 4.130083 2.427160 1.388171 2.762317 0.000000 6 C 4.127906 2.424864 2.765741 1.386704 2.390600 7 C 4.653488 2.812495 2.408768 2.404589 1.387173 8 O 1.926959 2.726457 4.096654 2.757764 5.105972 9 Si 3.376001 4.016092 5.404902 3.658096 6.263240 10 H 1.396056 2.745854 3.710116 3.505554 4.941430 11 C 1.847911 3.117246 3.920232 3.947940 5.164247 12 C 1.893947 2.870178 2.986823 4.214060 4.349123 13 C 4.465911 4.358791 5.638936 3.476586 6.123942 14 C 5.478978 5.144943 6.373791 4.020672 6.662485 15 C 4.740885 4.426003 5.526528 3.604758 5.894078 16 C 6.497254 5.853688 6.921486 4.585128 6.952118 17 C 5.885477 5.230867 6.147413 4.224613 6.217457 18 C 6.671854 5.889169 6.814895 4.673130 6.738333 19 H 5.703273 5.515406 6.786093 4.446752 7.136862 20 H 4.357095 4.247805 5.284304 3.747442 5.794067 21 H 7.356451 6.648709 7.675505 5.325504 7.607577 22 H 6.369020 5.643837 6.389588 4.760582 6.370041 23 H 7.626413 6.700400 7.499400 5.456307 7.252355 24 H 2.400922 3.752836 4.017448 5.011652 5.374201 25 H 2.553167 2.954582 2.685555 4.304343 3.916978 26 C 2.780656 3.982163 4.340897 5.079918 5.615881 27 C 2.765357 3.556853 3.467021 4.873486 4.726126 28 H 5.736027 3.895116 3.390600 3.387965 2.147720 29 H 2.983655 2.165698 1.078796 3.383356 2.117995 30 H 2.954403 2.141345 3.370322 1.073755 3.835677 31 H 3.695878 4.653680 4.911577 5.658326 6.063277 32 H 3.261159 4.753641 5.182908 5.855040 6.514443 33 H 3.084498 3.297799 2.931664 4.556125 4.022739 34 H 2.362954 2.994668 3.775555 3.592931 4.835327 35 H 2.424692 3.878353 4.861454 4.497573 6.090064 36 H 4.969131 3.400866 2.138133 3.844722 1.082500 37 H 4.960813 3.394786 3.848306 2.133254 3.379077 38 H 3.757161 4.558758 4.292282 5.907888 5.477011 39 O 3.780312 4.774731 6.053061 4.718250 7.032412 40 H 4.736715 5.652228 6.929306 5.475993 7.846276 41 O 4.608772 5.321341 6.718137 4.867470 7.546320 42 H 4.632747 5.549368 6.916441 5.264505 7.834531 6 7 8 9 10 6 C 0.000000 7 C 1.384700 0.000000 8 O 4.110750 5.120365 0.000000 9 Si 4.834656 6.031648 1.605639 0.000000 10 H 4.784757 5.389259 2.198706 3.081981 0.000000 11 C 5.190585 5.709336 2.561323 4.056848 2.921509 12 C 5.266996 5.330308 3.795932 5.172410 2.400172 13 C 4.213053 5.523596 2.923452 1.874768 4.206826 14 C 4.462579 5.837065 3.832876 2.883257 5.448575 15 C 4.136249 5.293024 3.654044 2.835965 4.261915 16 C 4.628214 5.924195 5.033945 4.178270 6.463778 17 C 4.314685 5.388136 4.898422 4.145667 5.496425 18 C 4.553176 5.702548 5.477128 4.681730 6.484178 19 H 4.967366 6.349327 3.915046 3.014268 5.812776 20 H 4.425531 5.421144 3.593017 2.933790 3.625605 21 H 5.226517 6.487679 5.847870 5.029528 7.429224 22 H 4.720659 5.589203 5.635733 4.978958 5.876158 23 H 5.103678 6.119296 6.516323 5.764154 7.457942 24 H 6.150451 6.309969 4.085003 5.280087 2.376468 25 H 5.159914 5.010936 4.438433 5.728059 2.847519 26 C 6.210013 6.446357 4.009686 5.487000 3.728223 27 C 5.839981 5.788289 4.501005 6.027685 3.672760 28 H 2.147328 1.082654 6.137742 6.956044 6.443145 29 H 3.843833 3.369080 4.607995 6.006358 3.831685 30 H 2.124478 3.368154 2.151535 2.748679 3.450132 31 H 6.690195 6.874983 4.729017 6.210250 4.755252 32 H 7.064408 7.356858 4.390361 5.703141 3.853100 33 H 5.329586 5.119642 4.741533 6.327810 4.209075 34 H 4.702825 5.239968 2.714654 4.220274 3.620688 35 H 5.808331 6.503201 2.442675 3.658857 3.115154 36 H 3.375727 2.146540 6.116572 7.313658 5.768082 37 H 1.082740 2.148882 4.575601 5.003338 5.519598 38 H 6.820101 6.646483 5.518410 7.003227 4.475289 39 O 5.916543 6.977981 2.629579 1.651298 2.876049 40 H 6.591235 7.702122 3.503424 2.244386 3.790280 41 O 5.959470 7.227919 2.730504 1.648521 4.498082 42 H 6.425677 7.631360 2.893587 2.257459 4.643959 11 12 13 14 15 11 C 0.000000 12 C 2.637447 0.000000 13 C 5.462175 6.251458 0.000000 14 C 6.232181 7.320895 1.398185 0.000000 15 C 6.099905 6.309188 1.398421 2.392783 0.000000 16 C 7.391829 8.263438 2.429471 1.390401 2.768001 17 C 7.279525 7.378057 2.431332 2.773292 1.388199 18 C 7.855339 8.287459 2.810395 2.407447 2.403164 19 H 6.135056 7.591033 2.148153 1.084055 3.378674 20 H 5.887788 5.734573 2.150071 3.380302 1.085411 21 H 8.101348 9.144211 3.407337 2.147705 3.851131 22 H 7.914135 7.672585 3.408289 3.856290 2.145742 23 H 8.841006 9.179151 3.893392 3.390099 3.385782 24 H 3.013101 1.096227 6.533995 7.700624 6.582861 25 H 3.632288 1.088879 6.555760 7.650613 6.391979 26 C 1.528277 2.416501 6.909421 7.733811 7.424988 27 C 2.480060 1.522839 7.201987 8.112465 7.451948 28 H 6.756659 6.355077 6.256154 6.419576 5.952609 29 H 3.912433 2.435937 6.463801 7.293048 6.343036 30 H 3.933955 4.650059 2.526308 3.047135 2.960841 31 H 2.172509 3.391872 7.608778 8.296669 8.226381 32 H 2.151860 2.747308 7.286349 8.200967 7.792970 33 H 2.836011 2.171214 7.301277 8.087363 7.547155 34 H 1.092456 3.339694 5.399248 5.954768 6.134292 35 H 1.085884 3.422137 5.289960 6.043816 6.079204 36 H 5.919879 4.839873 7.187241 7.723895 6.891041 37 H 5.957546 6.258803 4.029107 3.975035 3.981831 38 H 3.435774 2.191177 8.221072 9.172727 8.416007 39 O 4.679774 5.225753 2.855496 4.090087 3.230124 40 H 5.604129 6.155226 3.058343 4.183443 3.370963 41 O 4.709515 6.395209 2.762426 3.110404 4.029849 42 H 4.372456 6.321125 3.646313 3.976988 4.895207 16 17 18 19 20 16 C 0.000000 17 C 2.401529 0.000000 18 C 1.388553 1.388628 0.000000 19 H 2.142856 3.857298 3.385970 0.000000 20 H 3.853352 2.138169 3.381420 4.281341 0.000000 21 H 1.083141 3.383682 2.145234 2.465521 4.936486 22 H 3.384825 1.083013 2.147200 4.940303 2.458224 23 H 2.147895 2.147045 1.083009 4.280385 4.274920 24 H 8.714574 7.740033 8.731372 7.964013 5.899755 25 H 8.454208 7.329989 8.309068 8.047868 5.750807 26 C 8.862336 8.592288 9.248348 7.661649 7.089014 27 C 9.095801 8.509013 9.273495 8.222757 7.009606 28 H 6.294517 5.817208 5.988922 6.953806 6.157690 29 H 7.915424 7.046413 7.799704 7.675573 5.970023 30 H 3.803110 3.734944 4.096748 3.422090 3.277862 31 H 9.420550 9.357573 9.903990 8.117305 7.983089 32 H 9.394592 9.038268 9.770847 8.123472 7.365877 33 H 8.972837 8.486803 9.153043 8.197032 7.209721 34 H 7.050393 7.202660 7.609315 5.775899 6.097589 35 H 7.311181 7.339733 7.882335 5.836856 5.899097 36 H 7.955400 7.147095 7.676269 8.205677 6.740686 37 H 3.883024 3.892063 3.835968 4.503683 4.507627 38 H 10.156151 9.474889 10.292186 9.291952 7.901435 39 O 5.232398 4.588845 5.438584 4.391717 2.836549 40 H 5.245467 4.620962 5.430283 4.497638 3.047323 41 O 4.485006 5.167428 5.354116 2.691554 4.359942 42 H 5.355771 6.070814 6.264375 3.439991 5.140449 21 22 23 24 25 21 H 0.000000 22 H 4.280658 0.000000 23 H 2.473581 2.475265 0.000000 24 H 9.637599 8.014848 9.661233 0.000000 25 H 9.362267 7.480670 9.123995 1.745322 0.000000 26 C 9.585325 9.132466 10.210756 2.680152 3.422000 27 C 9.877721 8.892685 10.163889 2.137087 2.220868 28 H 6.744865 5.928652 6.225138 7.343051 5.967365 29 H 8.697134 7.238906 8.504554 3.480848 1.980808 30 H 4.569194 4.464412 4.997794 5.294489 4.909088 31 H 10.058392 9.948918 10.850564 3.726310 4.313910 32 H 10.158629 9.561120 10.769026 2.554044 3.776959 33 H 9.691715 8.872743 9.983257 3.057212 2.560568 34 H 7.655839 7.900551 8.552778 3.936042 4.197160 35 H 8.004270 8.047153 8.914965 3.516556 4.451676 36 H 8.585325 7.203483 8.115477 5.865097 4.263037 37 H 4.356759 4.368139 4.278032 7.095082 6.190378 38 H 10.953878 9.801257 11.173809 2.468429 2.642872 39 O 6.176948 5.183589 6.485363 5.022408 5.715707 40 H 6.162288 5.194241 6.440803 5.902105 6.609798 41 O 5.076609 6.123137 6.402816 6.458128 7.095980 42 H 5.887943 7.014560 7.311760 6.336636 7.133305 26 27 28 29 30 26 C 0.000000 27 C 1.531783 0.000000 28 H 7.463260 6.765133 0.000000 29 H 3.947080 2.780067 4.257751 0.000000 30 H 5.273537 5.344297 4.262323 4.285426 0.000000 31 H 1.090172 2.189397 7.835605 4.525784 5.861140 32 H 1.092381 2.148334 8.396717 4.731238 5.950151 33 H 2.161366 1.094052 6.029825 2.259100 5.170712 34 H 2.192322 3.001302 6.231979 3.948027 3.600427 35 H 2.204274 3.400691 7.551933 4.923595 4.229075 36 H 6.146526 5.079332 2.478573 2.421164 4.918052 37 H 7.093509 6.843579 2.485827 4.926536 2.429947 38 H 2.179575 1.090966 7.577241 3.432545 6.411773 39 O 5.871589 6.311192 7.927427 6.476270 4.003033 40 H 6.796503 7.260519 8.604391 7.383979 4.697332 41 O 6.155796 7.005614 8.104553 7.318844 3.864869 42 H 5.745653 6.765794 8.546634 7.423139 4.335521 31 32 33 34 35 31 H 0.000000 32 H 1.758123 0.000000 33 H 2.455886 3.045084 0.000000 34 H 2.410516 3.039802 2.961522 0.000000 35 H 2.740121 2.388466 3.885221 1.747793 0.000000 36 H 6.526499 7.043450 4.291810 5.614746 6.907945 37 H 7.542123 7.932139 6.347233 5.407623 6.454745 38 H 2.615303 2.426935 1.760444 4.003128 4.245326 39 O 6.751770 5.823131 6.831290 5.175024 4.218546 40 H 7.663039 6.699286 7.790999 6.075840 5.075572 41 O 6.691859 6.310161 7.305605 4.739582 4.033073 42 H 6.194101 5.834139 7.113664 4.430250 3.552014 36 37 38 39 40 36 H 0.000000 37 H 4.281273 0.000000 38 H 5.662949 7.848444 0.000000 39 O 8.015059 6.186142 7.142605 0.000000 40 H 8.836455 6.747301 8.072969 0.960133 0.000000 41 O 8.607719 5.970845 7.971481 2.699345 2.907356 42 H 8.868743 6.527923 7.690180 3.156433 3.452615 41 42 41 O 0.000000 42 H 0.959518 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3770065 0.2050258 0.1497775 Leave Link 202 at Fri Mar 2 09:54:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2030.0155353541 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030981643 Hartrees. Nuclear repulsion after empirical dispersion term = 2030.0124371897 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3516 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 391.768 Ang**2 GePol: Cavity volume = 494.132 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151841690 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2029.9972530207 Hartrees. Leave Link 301 at Fri Mar 2 09:54:05 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44393 LenP2D= 95902. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 09:54:08 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 09:54:08 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000023 0.000026 -0.000017 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45817457224 Leave Link 401 at Fri Mar 2 09:54:17 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 1991 1771. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-11 for 2058 2055. E= -1478.99970060659 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99970060659 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 3.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.67D-03 OVMax= 1.75D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -1478.99973299596 Delta-E= -0.000032389368 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99973299596 IErMin= 2 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 3.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03 0.100D+01 Coeff: 0.109D-03 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=2.79D-04 DE=-3.24D-05 OVMax= 6.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.07D+00 E= -1478.99973392828 Delta-E= -0.000000932314 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99973392828 IErMin= 3 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.538D+00 0.512D+00 Coeff: -0.506D-01 0.538D+00 0.512D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.69D-04 DE=-9.32D-07 OVMax= 2.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.12D+00 8.82D-01 E= -1478.99973515316 Delta-E= -0.000001224879 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99973515316 IErMin= 4 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.347D-01 0.170D+00 0.808D+00 Coeff: -0.130D-01 0.347D-01 0.170D+00 0.808D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=4.93D-05 DE=-1.22D-06 OVMax= 1.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.11D+00 1.00D+00 9.87D-01 E= -1478.99973522156 Delta-E= -0.000000068400 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99973522156 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04-0.392D-01 0.807D-02 0.275D+00 0.756D+00 Coeff: -0.792D-04-0.392D-01 0.807D-02 0.275D+00 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=1.93D-05 DE=-6.84D-08 OVMax= 2.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.12D+00 1.03D+00 1.06D+00 9.45D-01 E= -1478.99973522840 Delta-E= -0.000000006846 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99973522840 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.196D-01-0.142D-01 0.355D-01 0.319D+00 0.678D+00 Coeff: 0.117D-02-0.196D-01-0.142D-01 0.355D-01 0.319D+00 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=7.84D-06 DE=-6.85D-09 OVMax= 9.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.12D+00 1.04D+00 1.08D+00 1.02D+00 CP: 8.84D-01 E= -1478.99973522938 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99973522938 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-11 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.193D-02-0.632D-02-0.211D-01 0.290D-01 0.252D+00 Coeff-Com: 0.748D+00 Coeff: 0.393D-03-0.193D-02-0.632D-02-0.211D-01 0.290D-01 0.252D+00 Coeff: 0.748D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=1.79D-06 DE=-9.82D-10 OVMax= 3.44D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.12D+00 1.05D+00 1.08D+00 1.04D+00 CP: 9.88D-01 9.03D-01 E= -1478.99973522936 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1478.99973522938 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-12 BMatP= 8.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04 0.143D-02-0.909D-03-0.126D-01-0.221D-01 0.252D-01 Coeff-Com: 0.287D+00 0.722D+00 Coeff: 0.320D-04 0.143D-02-0.909D-03-0.126D-01-0.221D-01 0.252D-01 Coeff: 0.287D+00 0.722D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=4.04D-07 DE= 2.68D-11 OVMax= 1.58D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1478.99973523 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0037 KE= 1.473604170971D+03 PE=-7.539491362884D+03 EE= 2.556890203663D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Fri Mar 2 10:10:08 2018, MaxMem= 3087007744 cpu: 11360.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 10:10:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45207371D+02 Leave Link 801 at Fri Mar 2 10:10:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 10:10:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 10:10:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 10:10:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 10:10:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44393 LenP2D= 95902. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Fri Mar 2 10:10:32 2018, MaxMem= 3087007744 cpu: 263.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 10:10:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 10:15:12 2018, MaxMem= 3087007744 cpu: 3357.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.28711001D+00-4.37603636D-01 7.80800088D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006206922 0.000963548 -0.000903336 2 6 -0.001110511 -0.000031547 -0.000177831 3 6 -0.000802579 0.000207215 -0.000750520 4 6 -0.000606568 -0.000386008 0.000629342 5 6 0.000044416 0.000114222 -0.000789827 6 6 0.000150328 -0.000372748 0.000616466 7 6 0.000522680 -0.000137330 -0.000060240 8 8 0.002227869 0.000662549 0.001014362 9 14 0.003159733 0.000298989 0.000883127 10 1 -0.000028440 0.000104995 0.000018426 11 6 -0.001105656 0.000247358 -0.000760690 12 6 -0.001999545 0.000416116 -0.000164888 13 6 0.000969041 -0.000099972 0.000046323 14 6 0.000771238 -0.000197338 -0.000354520 15 6 0.000668165 -0.000023278 0.000127369 16 6 0.000191025 -0.000104432 -0.000605702 17 6 0.000061912 0.000041211 -0.000124839 18 6 -0.000190131 0.000019620 -0.000517754 19 1 0.000091948 -0.000024677 -0.000036622 20 1 0.000074224 -0.000003072 0.000037972 21 1 0.000003107 -0.000010604 -0.000073313 22 1 -0.000017383 0.000008143 -0.000001332 23 1 -0.000055223 0.000007373 -0.000060248 24 1 -0.000176048 -0.000026062 -0.000049061 25 1 -0.000198626 0.000104518 -0.000052146 26 6 -0.000690615 -0.000102042 0.000529781 27 6 -0.001393256 0.000564640 0.000871902 28 1 0.000098021 -0.000013249 -0.000008169 29 1 -0.000092727 0.000045035 -0.000100610 30 1 -0.000083759 -0.000053290 0.000121932 31 1 -0.000043995 -0.000009272 0.000114759 32 1 0.000011759 -0.000065404 0.000029310 33 1 -0.000152112 0.000078991 0.000094446 34 1 -0.000170970 0.000015938 -0.000105517 35 1 -0.000022395 0.000028392 -0.000137230 36 1 0.000029354 0.000024728 -0.000116278 37 1 0.000039525 -0.000049435 0.000094277 38 1 -0.000094464 0.000039958 0.000117048 39 8 0.002188109 -0.000491532 0.000008926 40 1 0.000171499 0.000015652 0.000013103 41 8 0.003519210 -0.001807723 0.000625144 42 1 0.000248761 -0.000000178 -0.000043341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206922 RMS 0.000876256 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 10:15:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 300 Point Number: 111 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.601177 -0.270372 -1.164187 2 6 1.666096 -0.438902 0.668099 3 6 2.889313 -0.522540 1.344401 4 6 0.500522 -0.489465 1.432051 5 6 2.936114 -0.630605 2.727568 6 6 0.547658 -0.579595 2.815019 7 6 1.765183 -0.646867 3.471145 8 8 -0.319746 -0.418520 -1.199944 9 14 -1.707157 0.374896 -1.353752 10 1 1.295940 1.007438 -1.636418 11 6 1.593618 -1.860843 -2.104996 12 6 3.442805 -0.062644 -1.554435 13 6 -2.451763 0.934553 0.273240 14 6 -3.430942 0.201890 0.950983 15 6 -1.960412 2.088537 0.891687 16 6 -3.886915 0.595826 2.204026 17 6 -2.410296 2.488748 2.142500 18 6 -3.372079 1.737076 2.804504 19 1 -3.840732 -0.689713 0.490232 20 1 -1.202992 2.681017 0.388301 21 1 -4.644245 0.012187 2.712955 22 1 -2.008551 3.383365 2.602041 23 1 -3.722334 2.043110 3.782550 24 1 3.444677 0.482666 -2.505407 25 1 3.995870 0.557938 -0.851118 26 6 2.980187 -2.151259 -2.678334 27 6 4.020248 -1.450389 -1.798896 28 1 1.804297 -0.717048 4.550813 29 1 3.826055 -0.508413 0.809502 30 1 -0.456916 -0.461570 0.946782 31 1 3.157601 -3.224619 -2.748321 32 1 3.044310 -1.744317 -3.690057 33 1 4.137754 -1.998682 -0.859472 34 1 1.283162 -2.603115 -1.366005 35 1 0.808280 -1.818260 -2.853711 36 1 3.896722 -0.694995 3.222432 37 1 -0.380808 -0.596406 3.371791 38 1 4.996772 -1.424003 -2.284602 39 8 -1.417957 1.717312 -2.270849 40 1 -2.181807 2.264822 -2.467375 41 8 -2.918550 -0.513779 -2.032285 42 1 -2.676235 -1.143242 -2.714732 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.36949 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. Point Number112 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 10:15:12 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.596073 -0.269577 -1.164918 2 6 0 1.663734 -0.438969 0.667726 3 6 0 2.887610 -0.522081 1.342806 4 6 0 0.499234 -0.490308 1.433395 5 6 0 2.936217 -0.630351 2.725888 6 6 0 0.547986 -0.580411 2.816334 7 6 0 1.766305 -0.647167 3.471017 8 8 0 -0.316232 -0.417506 -1.198310 9 14 0 -1.704285 0.375176 -1.352949 10 1 0 1.295174 1.010143 -1.635948 11 6 0 1.591248 -1.860296 -2.106608 12 6 0 3.438534 -0.061741 -1.554803 13 6 0 -2.449696 0.934357 0.273331 14 6 0 -3.429288 0.201475 0.950215 15 6 0 -1.958981 2.088495 0.891959 16 6 0 -3.886501 0.595601 2.202725 17 6 0 -2.410161 2.488837 2.142236 18 6 0 -3.372485 1.737115 2.803392 19 1 0 -3.838382 -0.690341 0.489279 20 1 0 -1.201087 2.680955 0.389265 21 1 0 -4.644163 0.011906 2.711081 22 1 0 -2.008991 3.383576 2.602020 23 1 0 -3.723752 2.043299 3.781024 24 1 0 3.440176 0.482034 -2.506713 25 1 0 3.990858 0.560648 -0.852437 26 6 0 2.978693 -2.151476 -2.677192 27 6 0 4.017260 -1.449175 -1.797043 28 1 0 1.806801 -0.717396 4.550632 29 1 0 3.823735 -0.507233 0.806930 30 1 0 -0.459075 -0.462955 0.949863 31 1 0 3.156472 -3.224903 -2.745376 32 1 0 3.044584 -1.745977 -3.689377 33 1 0 4.133877 -1.996655 -0.857039 34 1 0 1.278750 -2.602740 -1.368635 35 1 0 0.807645 -1.817488 -2.857247 36 1 0 3.897505 -0.694345 3.219491 37 1 0 -0.379818 -0.597698 3.374206 38 1 0 4.994366 -1.422988 -2.281640 39 8 0 -1.414421 1.716522 -2.270838 40 1 0 -2.177437 2.265305 -2.467052 41 8 0 -2.912927 -0.516669 -2.031291 42 1 0 -2.669807 -1.143452 -2.715921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841699 0.000000 3 C 2.832049 1.400183 0.000000 4 C 2.828959 1.394613 2.390305 0.000000 5 C 4.130922 2.427317 1.388165 2.762071 0.000000 6 C 4.128616 2.425163 2.765597 1.386728 2.390464 7 C 4.654400 2.812882 2.408787 2.404574 1.387153 8 O 1.918309 2.720812 4.090576 2.756112 5.101280 9 Si 3.368000 4.011174 5.399784 3.656264 6.259573 10 H 1.396457 2.746394 3.708981 3.507954 4.940633 11 C 1.848565 3.118069 3.920437 3.949808 5.164758 12 C 1.894695 2.869121 2.985225 4.213370 4.347408 13 C 4.459402 4.354525 5.634876 3.474422 6.121389 14 C 5.472653 5.140899 6.370311 4.018122 6.660675 15 C 4.735995 4.422942 5.523388 3.603636 5.892230 16 C 6.492162 5.850784 6.919340 4.583202 6.951701 17 C 5.881839 5.229039 6.145820 4.224019 6.217213 18 C 6.667898 5.887268 6.813668 4.672099 6.738741 19 H 5.696202 5.510745 6.782020 4.443679 7.134508 20 H 4.352611 4.244841 5.280732 3.746759 5.791532 21 H 7.351404 6.645912 7.673651 5.323460 7.607553 22 H 6.366461 5.642894 6.388778 4.760656 6.370403 23 H 7.623140 6.699200 7.499079 5.455651 7.253751 24 H 2.401260 3.752474 4.016512 5.011890 5.373220 25 H 2.553803 2.953919 2.684874 4.303600 3.916013 26 C 2.782114 3.981241 4.338618 5.079776 5.613279 27 C 2.766438 3.554531 3.463273 4.871516 4.721868 28 H 5.736938 3.895503 3.390641 3.387989 2.147754 29 H 2.984483 2.165558 1.078755 3.383054 2.117840 30 H 2.955220 2.141610 3.370193 1.073735 3.835400 31 H 3.696843 4.651770 4.908234 5.656947 6.059286 32 H 3.263562 4.753879 5.181257 5.856476 6.512449 33 H 3.085132 3.294374 2.926921 4.552560 4.017281 34 H 2.363440 2.996145 3.777497 3.594633 4.837627 35 H 2.425206 3.880546 4.862589 4.501792 6.091921 36 H 4.969915 3.400948 2.138109 3.844479 1.082504 37 H 4.961396 3.395045 3.848167 2.133310 3.378975 38 H 3.758433 4.556332 4.287967 5.905725 5.471708 39 O 3.772363 4.770361 6.047912 4.717363 7.028737 40 H 4.728695 5.647524 6.923817 5.474619 7.842251 41 O 4.598124 5.313808 6.710498 4.862878 7.540302 42 H 4.622446 5.543009 6.909722 5.261772 7.829691 6 7 8 9 10 6 C 0.000000 7 C 1.384691 0.000000 8 O 4.109839 5.117843 0.000000 9 Si 4.834128 6.029994 1.605911 0.000000 10 H 4.786540 5.389780 2.196893 3.078965 0.000000 11 C 5.192481 5.710712 2.558345 4.052885 2.923800 12 C 5.266035 5.328972 3.788393 5.165291 2.397814 13 C 4.212777 5.522779 2.923172 1.874329 4.204181 14 C 4.462337 5.836850 3.832808 2.882772 5.446349 15 C 4.136563 5.292744 3.653477 2.835480 4.259422 16 C 4.628628 5.925138 5.033910 4.177735 6.461966 17 C 4.315707 5.389161 4.898022 4.145135 5.494608 18 C 4.554250 5.704182 5.476924 4.681126 6.482535 19 H 4.966638 6.348634 3.915090 3.013884 5.810476 20 H 4.425656 5.420241 3.592189 2.933451 3.622764 21 H 5.226885 6.488912 5.847967 5.029034 7.427574 22 H 4.721997 5.590609 5.635261 4.978463 5.874611 23 H 5.105118 6.121719 6.516174 5.763554 7.456582 24 H 6.150478 6.309532 4.078198 5.273336 2.374482 25 H 5.158998 5.009960 4.430286 5.720102 2.843000 26 C 6.209301 6.444634 4.006280 5.483418 3.730183 27 C 5.837282 5.784675 4.494661 6.021757 3.672050 28 H 2.147363 1.082654 6.135758 6.955121 6.443596 29 H 3.843643 3.368970 4.600909 6.000227 3.829322 30 H 2.124072 3.367858 2.153396 2.748810 3.454537 31 H 6.688061 6.871741 4.725946 6.206962 4.757192 32 H 7.065113 7.356128 4.389230 5.701749 3.856579 33 H 5.325226 5.114546 4.734306 6.321048 4.207823 34 H 4.705082 5.242538 2.710761 4.215059 3.622796 35 H 5.812684 6.506581 2.444406 3.657934 3.118453 36 H 3.375618 2.146510 6.111398 7.309660 5.766515 37 H 1.082747 2.148876 4.576506 5.004666 5.521992 38 H 6.816859 6.641937 5.512445 6.997698 4.474491 39 O 5.916609 6.976600 2.628767 1.650985 2.871230 40 H 6.590918 7.700406 3.503037 2.244479 3.784863 41 O 5.956630 7.224101 2.728830 1.648135 4.493947 42 H 6.424722 7.629128 2.893002 2.257467 4.639546 11 12 13 14 15 11 C 0.000000 12 C 2.636618 0.000000 13 C 5.459252 6.245442 0.000000 14 C 6.229032 7.315147 1.398173 0.000000 15 C 6.098236 6.304231 1.398405 2.392915 0.000000 16 C 7.389690 8.258768 2.429346 1.390381 2.768064 17 C 7.278661 7.374332 2.431209 2.773366 1.388175 18 C 7.854178 8.283703 2.810190 2.407422 2.403131 19 H 6.130930 7.584650 2.148191 1.084046 3.378791 20 H 5.886381 5.729561 2.150132 3.380439 1.085409 21 H 8.099112 9.139649 3.407231 2.147674 3.851185 22 H 7.913981 7.669740 3.408179 3.856355 2.145704 23 H 8.840333 9.176087 3.893183 3.390059 3.385728 24 H 3.010836 1.096278 6.528694 7.695363 6.578950 25 H 3.632086 1.088921 6.548874 7.644418 6.385750 26 C 1.528188 2.416238 6.906184 7.730245 7.422723 27 C 2.479998 1.522688 7.196472 8.106982 7.447234 28 H 6.758071 6.353643 6.256305 6.420587 5.953152 29 H 3.911967 2.434056 6.459013 7.288974 6.339151 30 H 3.936800 4.650342 2.524431 3.043622 2.960231 31 H 2.172580 3.391551 7.605338 8.292750 8.223762 32 H 2.151840 2.747408 7.285216 8.199354 7.792784 33 H 2.836368 2.171237 7.294657 8.080805 7.541244 34 H 1.092466 3.340060 5.395222 5.950320 6.131955 35 H 1.085967 3.420611 5.289938 6.043557 6.080088 36 H 5.919932 4.837843 7.184671 7.722305 6.889124 37 H 5.959746 6.257970 4.030758 3.976641 3.983834 38 H 3.435562 2.191323 8.215778 9.167426 8.411377 39 O 4.674896 5.217863 2.855937 4.090262 3.230820 40 H 5.599419 6.147070 3.058635 4.183807 3.370748 41 O 4.700914 6.385535 2.762488 3.109942 4.030172 42 H 4.363682 6.311111 3.647104 3.978215 4.895667 16 17 18 19 20 16 C 0.000000 17 C 2.401580 0.000000 18 C 1.388550 1.388626 0.000000 19 H 2.142862 3.857364 3.385960 0.000000 20 H 3.853413 2.138148 3.381392 4.281467 0.000000 21 H 1.083132 3.383716 2.145234 2.465530 4.936539 22 H 3.384862 1.083003 2.147208 4.940359 2.458185 23 H 2.147870 2.147010 1.083005 4.280364 4.274865 24 H 8.710448 7.737340 8.728390 7.957879 5.896038 25 H 8.449143 7.325231 8.304696 8.041279 5.744024 26 C 8.859510 8.590643 9.246373 7.657282 7.087038 27 C 9.091133 8.505152 9.269562 8.216703 7.004931 28 H 6.296850 5.819198 5.991868 6.954380 6.157366 29 H 7.912789 7.044213 7.797984 7.670884 5.965553 30 H 3.799666 3.733841 4.094367 3.418122 3.278570 31 H 9.417188 9.355372 9.901401 8.112643 7.980818 32 H 9.393604 9.038562 9.770709 8.121007 7.366055 33 H 8.967074 8.481729 9.147966 8.189991 7.203829 34 H 7.047255 7.201280 7.607505 5.770108 6.095673 35 H 7.311725 7.341222 7.883624 5.835689 5.900070 36 H 7.955409 7.147012 7.677102 8.203537 6.737839 37 H 3.884991 3.894450 3.838390 4.504781 4.509315 38 H 10.151553 9.471012 10.288246 9.286129 7.896817 39 O 5.232629 4.589465 5.438957 4.391676 2.837567 40 H 5.245534 4.620570 5.429982 4.498274 3.047059 41 O 4.484627 5.167608 5.353961 2.690706 4.360537 42 H 5.357026 6.071461 6.265320 3.441538 5.140565 21 22 23 24 25 21 H 0.000000 22 H 4.280676 0.000000 23 H 2.473558 2.475237 0.000000 24 H 9.633428 8.013209 9.658936 0.000000 25 H 9.357529 7.476655 9.120439 1.745297 0.000000 26 C 9.582361 9.131477 10.209185 2.679068 3.421963 27 C 9.873105 8.889485 10.160486 2.136873 2.220893 28 H 6.747648 5.930879 6.229024 7.342524 5.966293 29 H 8.694860 7.237502 8.503823 3.479367 1.980353 30 H 4.565342 4.464042 4.995488 5.295760 4.908966 31 H 10.054838 9.947294 10.848287 3.725430 4.313910 32 H 10.157404 9.562040 10.769210 2.553276 3.776795 33 H 9.686062 8.868304 9.978737 3.057212 2.561304 34 H 7.652539 7.900083 8.551589 3.934821 4.198692 35 H 8.004697 8.049105 8.916606 3.512961 4.450577 36 H 8.585882 7.203985 8.117486 5.863653 4.261961 37 H 4.358439 4.370471 4.280451 7.095307 6.189433 38 H 10.949311 9.797969 11.170345 2.468861 2.642814 39 O 6.177092 5.184335 6.485740 5.014650 5.706571 40 H 6.162435 5.193688 6.440406 5.893997 6.600053 41 O 5.076087 6.123445 6.402646 6.448671 7.086082 42 H 5.889421 7.015067 7.312761 6.325968 7.123271 26 27 28 29 30 26 C 0.000000 27 C 1.531833 0.000000 28 H 7.461324 6.761258 0.000000 29 H 3.944203 2.775857 4.257640 0.000000 30 H 5.274929 5.343753 4.261979 4.285423 0.000000 31 H 1.090183 2.189407 7.832045 4.522151 5.861341 32 H 1.092378 2.148283 8.395703 4.728460 5.953513 33 H 2.161337 1.094048 6.024508 2.254631 5.168398 34 H 2.192207 3.002280 6.234667 3.949833 3.601964 35 H 2.203955 3.400194 7.555473 4.923389 4.234787 36 H 6.143152 5.074418 2.478611 2.420930 4.917778 37 H 7.093183 6.841135 2.485882 4.926353 2.429378 38 H 2.179470 1.090988 7.572210 3.427572 6.411262 39 O 5.867367 6.304703 7.926707 6.469623 4.004463 40 H 6.792481 7.254002 8.603403 7.376991 4.698029 41 O 6.148250 6.996566 8.101717 7.310144 3.861548 42 H 5.737872 6.756825 8.545428 7.414941 4.334557 31 32 33 34 35 31 H 0.000000 32 H 1.758090 0.000000 33 H 2.455550 3.044920 0.000000 34 H 2.410051 3.039418 2.963245 0.000000 35 H 2.740496 2.387771 3.885454 1.747720 0.000000 36 H 6.521693 7.040302 4.286021 5.617005 6.909082 37 H 7.540347 7.933428 6.343025 5.409767 6.459795 38 H 2.615301 2.426457 1.760404 4.003897 4.244476 39 O 6.748032 5.820986 6.824231 5.169445 4.215529 40 H 7.659663 6.697310 7.783902 6.070388 5.072688 41 O 6.684464 6.304950 7.295661 4.728737 4.027033 42 H 6.186990 5.827944 7.104472 4.419933 3.544993 36 37 38 39 40 36 H 0.000000 37 H 4.281212 0.000000 38 H 5.656541 7.845479 0.000000 39 O 8.010777 6.188097 7.136469 0.000000 40 H 8.831830 6.748964 8.066761 0.960133 0.000000 41 O 8.601410 5.970142 7.963000 2.700008 2.910363 42 H 8.863431 6.529284 7.681555 3.154924 3.453113 41 42 41 O 0.000000 42 H 0.959522 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3771850 0.2052619 0.1499383 Leave Link 202 at Fri Mar 2 10:15:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2030.7512501856 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0030992408 Hartrees. Nuclear repulsion after empirical dispersion term = 2030.7481509448 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3510 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 391.682 Ang**2 GePol: Cavity volume = 493.997 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151807287 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2030.7329702162 Hartrees. Leave Link 301 at Fri Mar 2 10:15:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44399 LenP2D= 95929. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 10:15:16 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 10:15:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000023 0.000026 -0.000017 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45821090041 Leave Link 401 at Fri Mar 2 10:15:25 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 6.67D-15 for 1149 272. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-12 for 2053 2050. E= -1478.99995477802 DIIS: error= 1.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1478.99995477802 IErMin= 1 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 2.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.64D-03 OVMax= 1.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 E= -1478.99998673729 Delta-E= -0.000031959264 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.99998673729 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.100D+01 Coeff: -0.111D-03 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=2.71D-04 DE=-3.20D-05 OVMax= 6.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 1.07D+00 E= -1478.99998765342 Delta-E= -0.000000916131 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1478.99998765342 IErMin= 3 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.538D+00 0.512D+00 Coeff: -0.507D-01 0.538D+00 0.512D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=1.68D-04 DE=-9.16D-07 OVMax= 2.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.12D+00 8.77D-01 E= -1478.99998885960 Delta-E= -0.000001206180 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1478.99998885960 IErMin= 4 ErrMin= 7.29D-06 ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.344D-01 0.169D+00 0.810D+00 Coeff: -0.130D-01 0.344D-01 0.169D+00 0.810D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=4.80D-05 DE=-1.21D-06 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.74D-07 CP: 1.00D+00 1.11D+00 9.95D-01 9.88D-01 E= -1478.99998892612 Delta-E= -0.000000066518 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1478.99998892612 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 6.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04-0.390D-01 0.803D-02 0.275D+00 0.756D+00 Coeff: -0.697D-04-0.390D-01 0.803D-02 0.275D+00 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.91D-05 DE=-6.65D-08 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.12D+00 1.03D+00 1.06D+00 9.45D-01 E= -1478.99998893282 Delta-E= -0.000000006704 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1478.99998893282 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-10 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.194D-01-0.141D-01 0.355D-01 0.319D+00 0.678D+00 Coeff: 0.116D-02-0.194D-01-0.141D-01 0.355D-01 0.319D+00 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.96D-08 MaxDP=7.81D-06 DE=-6.70D-09 OVMax= 8.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.12D+00 1.04D+00 1.08D+00 1.02D+00 CP: 8.81D-01 E= -1478.99998893362 Delta-E= -0.000000000800 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1478.99998893362 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 9.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.188D-02-0.624D-02-0.211D-01 0.287D-01 0.251D+00 Coeff-Com: 0.749D+00 Coeff: 0.388D-03-0.188D-02-0.624D-02-0.211D-01 0.287D-01 0.251D+00 Coeff: 0.749D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.78D-06 DE=-8.00D-10 OVMax= 3.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.12D+00 1.04D+00 1.08D+00 1.04D+00 CP: 9.85D-01 9.03D-01 E= -1478.99998893377 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1478.99998893377 IErMin= 8 ErrMin= 9.70D-08 ErrMax= 9.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-04 0.144D-02-0.879D-03-0.126D-01-0.223D-01 0.239D-01 Coeff-Com: 0.286D+00 0.724D+00 Coeff: 0.296D-04 0.144D-02-0.879D-03-0.126D-01-0.223D-01 0.239D-01 Coeff: 0.286D+00 0.724D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=3.92D-07 DE=-1.45D-10 OVMax= 1.54D-06 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1478.99998893 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0037 KE= 1.473607566136D+03 PE=-7.540951211923D+03 EE= 2.557610686637D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Fri Mar 2 10:31:20 2018, MaxMem= 3087007744 cpu: 11403.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 10:31:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45307224D+02 Leave Link 801 at Fri Mar 2 10:31:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 10:31:20 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 10:31:21 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 10:31:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 10:31:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44399 LenP2D= 95929. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Fri Mar 2 10:31:43 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 10:31:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 10:36:24 2018, MaxMem= 3087007744 cpu: 3370.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.24620913D+00-4.26143677D-01 7.77080143D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005967907 0.000942638 -0.000839857 2 6 -0.001074285 -0.000031070 -0.000165391 3 6 -0.000775130 0.000217902 -0.000726022 4 6 -0.000586414 -0.000394066 0.000614753 5 6 0.000051348 0.000122029 -0.000766845 6 6 0.000153766 -0.000382701 0.000601661 7 6 0.000517583 -0.000139828 -0.000058701 8 8 0.002081412 0.000591038 0.000999003 9 14 0.003037133 0.000303070 0.000847883 10 1 -0.000032646 0.000100653 0.000019564 11 6 -0.001092784 0.000253116 -0.000733850 12 6 -0.001951776 0.000422262 -0.000177942 13 6 0.000944801 -0.000081740 0.000038394 14 6 0.000759948 -0.000187499 -0.000355346 15 6 0.000657851 -0.000014523 0.000125367 16 6 0.000192226 -0.000104880 -0.000600282 17 6 0.000063556 0.000041189 -0.000120264 18 6 -0.000186066 0.000017633 -0.000512279 19 1 0.000090641 -0.000023495 -0.000037025 20 1 0.000072923 -0.000002190 0.000037455 21 1 0.000003651 -0.000010927 -0.000072518 22 1 -0.000016882 0.000007795 -0.000000623 23 1 -0.000054432 0.000006894 -0.000059590 24 1 -0.000173073 -0.000024809 -0.000049370 25 1 -0.000193407 0.000103396 -0.000053135 26 6 -0.000693139 -0.000100409 0.000525341 27 6 -0.001373999 0.000560860 0.000843941 28 1 0.000096221 -0.000013596 -0.000008074 29 1 -0.000089967 0.000046906 -0.000097535 30 1 -0.000080701 -0.000054477 0.000118110 31 1 -0.000044820 -0.000008927 0.000114381 32 1 0.000009905 -0.000065526 0.000029064 33 1 -0.000149626 0.000078969 0.000091904 34 1 -0.000169355 0.000016530 -0.000103759 35 1 -0.000022776 0.000031865 -0.000132548 36 1 0.000029186 0.000025962 -0.000113039 37 1 0.000039350 -0.000050861 0.000091957 38 1 -0.000093520 0.000039212 0.000113454 39 8 0.002171430 -0.000482289 0.000003274 40 1 0.000172559 0.000018204 0.000013241 41 8 0.003430717 -0.001767975 0.000594128 42 1 0.000246499 -0.000006335 -0.000038881 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967907 RMS 0.000847649 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 10:36:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 300 Point Number: 112 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.596073 -0.269577 -1.164918 2 6 1.663734 -0.438969 0.667726 3 6 2.887610 -0.522081 1.342806 4 6 0.499234 -0.490308 1.433395 5 6 2.936217 -0.630351 2.725888 6 6 0.547986 -0.580411 2.816334 7 6 1.766305 -0.647167 3.471017 8 8 -0.316232 -0.417506 -1.198310 9 14 -1.704285 0.375176 -1.352949 10 1 1.295174 1.010143 -1.635948 11 6 1.591248 -1.860296 -2.106608 12 6 3.438534 -0.061741 -1.554803 13 6 -2.449696 0.934357 0.273331 14 6 -3.429288 0.201475 0.950215 15 6 -1.958981 2.088495 0.891959 16 6 -3.886501 0.595601 2.202725 17 6 -2.410161 2.488837 2.142236 18 6 -3.372485 1.737115 2.803392 19 1 -3.838382 -0.690341 0.489279 20 1 -1.201087 2.680955 0.389265 21 1 -4.644163 0.011906 2.711081 22 1 -2.008991 3.383576 2.602020 23 1 -3.723752 2.043299 3.781024 24 1 3.440176 0.482034 -2.506713 25 1 3.990858 0.560648 -0.852437 26 6 2.978693 -2.151476 -2.677192 27 6 4.017260 -1.449175 -1.797043 28 1 1.806801 -0.717396 4.550632 29 1 3.823735 -0.507233 0.806930 30 1 -0.459075 -0.462955 0.949863 31 1 3.156472 -3.224903 -2.745376 32 1 3.044584 -1.745977 -3.689377 33 1 4.133877 -1.996655 -0.857039 34 1 1.278750 -2.602740 -1.368635 35 1 0.807645 -1.817488 -2.857247 36 1 3.897505 -0.694345 3.219491 37 1 -0.379818 -0.597698 3.374206 38 1 4.994366 -1.422988 -2.281640 39 8 -1.414421 1.716522 -2.270838 40 1 -2.177437 2.265305 -2.467052 41 8 -2.912927 -0.516669 -2.031291 42 1 -2.669807 -1.143452 -2.715921 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.48101 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. Point Number113 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 10:36:25 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.591024 -0.268775 -1.165615 2 6 0 1.661383 -0.439038 0.667370 3 6 0 2.885918 -0.521584 1.341217 4 6 0 0.497953 -0.491194 1.434747 5 6 0 2.936339 -0.630071 2.724209 6 6 0 0.548332 -0.581275 2.817655 7 6 0 1.767451 -0.647482 3.470889 8 8 0 -0.312858 -0.416584 -1.196652 9 14 0 -1.701445 0.375467 -1.352156 10 1 0 1.294275 1.012798 -1.635427 11 6 0 1.588835 -1.859720 -2.108209 12 6 0 3.434242 -0.060797 -1.555212 13 6 0 -2.447623 0.934197 0.273406 14 6 0 -3.427610 0.201069 0.949423 15 6 0 -1.957530 2.088472 0.892235 16 6 0 -3.886073 0.595367 2.201396 17 6 0 -2.410018 2.488929 2.141975 18 6 0 -3.372895 1.737152 2.802259 19 1 0 -3.835997 -0.690956 0.488285 20 1 0 -1.199160 2.680915 0.390244 21 1 0 -4.644064 0.011609 2.709171 22 1 0 -2.009429 3.383784 2.602018 23 1 0 -3.725192 2.043480 3.779470 24 1 0 3.435618 0.481418 -2.508069 25 1 0 3.985834 0.563412 -0.853820 26 6 0 2.977150 -2.151696 -2.676026 27 6 0 4.014227 -1.447933 -1.795197 28 1 0 1.809333 -0.717765 4.550448 29 1 0 3.821421 -0.505967 0.804360 30 1 0 -0.461218 -0.464415 0.952935 31 1 0 3.155288 -3.225190 -2.742350 32 1 0 3.044819 -1.747690 -3.688686 33 1 0 4.129949 -1.994569 -0.854597 34 1 0 1.274243 -2.602342 -1.371295 35 1 0 0.806979 -1.816597 -2.860769 36 1 0 3.898308 -0.693641 3.216546 37 1 0 -0.378804 -0.599069 3.376633 38 1 0 4.991911 -1.421963 -2.278683 39 8 0 -1.410806 1.715723 -2.270837 40 1 0 -2.172917 2.265878 -2.466719 41 8 0 -2.907284 -0.519581 -2.030323 42 1 0 -2.663261 -1.143794 -2.716981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842220 0.000000 3 C 2.832820 1.400132 0.000000 4 C 2.829515 1.394689 2.389989 0.000000 5 C 4.131724 2.427467 1.388157 2.761834 0.000000 6 C 4.129322 2.425456 2.765454 1.386754 2.390333 7 C 4.655289 2.813257 2.408801 2.404563 1.387132 8 O 1.909863 2.715273 4.084602 2.754495 5.096667 9 Si 3.360088 4.006309 5.394706 3.654487 6.255949 10 H 1.396858 2.746902 3.707839 3.510284 4.939820 11 C 1.849215 3.118884 3.920660 3.951636 5.165276 12 C 1.895388 2.868094 2.983669 4.212706 4.345736 13 C 4.452931 4.350277 5.630824 3.472300 6.118857 14 C 5.466335 5.136841 6.366817 4.015571 6.658867 15 C 4.731130 4.419886 5.520232 3.602553 5.890378 16 C 6.487072 5.847863 6.917178 4.581272 6.951283 17 C 5.878215 5.227213 6.144212 4.223458 6.216968 18 C 6.663951 5.885363 6.812434 4.671089 6.739159 19 H 5.689128 5.506062 6.777928 4.440587 7.132152 20 H 4.348160 4.241888 5.277141 3.746125 5.788987 21 H 7.346353 6.643093 7.671780 5.321400 7.607528 22 H 6.363922 5.641958 6.387953 4.760771 6.370760 23 H 7.619878 6.698004 7.498760 5.455021 7.255167 24 H 2.401562 3.752141 4.015618 5.012150 5.372282 25 H 2.554381 2.953303 2.684254 4.302911 3.915116 26 C 2.783537 3.980293 4.336337 5.079580 5.610663 27 C 2.767436 3.552179 3.459522 4.869504 4.717602 28 H 5.737824 3.895879 3.390676 3.388015 2.147785 29 H 2.985253 2.165413 1.078715 3.382757 2.117686 30 H 2.956049 2.141874 3.370067 1.073718 3.835134 31 H 3.697758 4.649795 4.904851 5.655467 6.055234 32 H 3.265976 4.754123 5.179624 5.857890 6.510458 33 H 3.085651 3.290878 2.922139 4.548915 4.011784 34 H 2.363936 2.997652 3.779519 3.596310 4.839997 35 H 2.425702 3.882711 4.863716 4.505957 6.093768 36 H 4.970655 3.401023 2.138083 3.844244 1.082507 37 H 4.961989 3.395302 3.848029 2.133368 3.378874 38 H 3.759627 4.553876 4.283639 5.903520 5.466388 39 O 3.764403 4.765962 6.042707 4.716481 7.025020 40 H 4.720655 5.642777 6.918246 5.473246 7.838160 41 O 4.587526 5.306294 6.702870 4.858308 7.534303 42 H 4.612086 5.536520 6.902862 5.258898 7.824704 6 7 8 9 10 6 C 0.000000 7 C 1.384683 0.000000 8 O 4.108945 5.115362 0.000000 9 Si 4.833650 6.028384 1.606144 0.000000 10 H 4.788261 5.390259 2.195116 3.075836 0.000000 11 C 5.194344 5.712071 2.555389 4.048903 2.926029 12 C 5.265105 5.327671 3.780994 5.158182 2.395517 13 C 4.212553 5.521996 2.922824 1.873877 4.201384 14 C 4.462115 5.836650 3.832598 2.882243 5.443946 15 C 4.136923 5.292482 3.652902 2.835005 4.256804 16 C 4.629062 5.926096 5.033750 4.177163 6.459990 17 C 4.316773 5.390206 4.897602 4.144604 5.492678 18 C 4.555366 5.705847 5.476649 4.680501 6.480757 19 H 4.965917 6.347947 3.914945 3.013435 5.807979 20 H 4.425826 5.419352 3.591416 2.933144 3.619831 21 H 5.227261 6.490156 5.847918 5.028496 7.425751 22 H 4.723382 5.592036 5.634806 4.977983 5.872987 23 H 5.106607 6.124183 6.515959 5.762934 7.455097 24 H 6.150534 6.309131 4.071523 5.266571 2.372598 25 H 5.158144 5.009051 4.422293 5.712162 2.838546 26 C 6.208535 6.442871 4.002914 5.479821 3.732149 27 C 5.834546 5.781036 4.488386 6.015810 3.671357 28 H 2.147399 1.082655 6.133804 6.954239 6.444004 29 H 3.843454 3.368857 4.593942 5.994125 3.826967 30 H 2.123683 3.367576 2.155231 2.749001 3.458834 31 H 6.685819 6.868407 4.722870 6.203647 4.759117 32 H 7.065794 7.355382 4.388175 5.700368 3.860126 33 H 5.320791 5.109390 4.727111 6.314253 4.206543 34 H 4.707330 5.245138 2.706830 4.209802 3.624832 35 H 5.816994 6.509933 2.446091 3.656945 3.121602 36 H 3.375512 2.146480 6.106308 7.305701 5.764943 37 H 1.082753 2.148869 4.577399 5.006051 5.524315 38 H 6.813575 6.637360 5.506556 6.992154 4.473741 39 O 5.916685 6.975203 2.627945 1.650676 2.866237 40 H 6.590605 7.698658 3.502640 2.244591 3.779242 41 O 5.953821 7.220307 2.727024 1.647747 4.489680 42 H 6.423625 7.626747 2.892167 2.257431 4.634948 11 12 13 14 15 11 C 0.000000 12 C 2.635803 0.000000 13 C 5.456286 6.239407 0.000000 14 C 6.225808 7.309363 1.398159 0.000000 15 C 6.096522 6.299250 1.398388 2.393051 0.000000 16 C 7.387474 8.254070 2.429216 1.390359 2.768130 17 C 7.277749 7.370595 2.431081 2.773442 1.388150 18 C 7.852957 8.279932 2.809975 2.407394 2.403097 19 H 6.126711 7.578216 2.148227 1.084037 3.378910 20 H 5.884942 5.724526 2.150194 3.380578 1.085408 21 H 8.096792 9.135055 3.407121 2.147643 3.851244 22 H 7.913790 7.666894 3.408067 3.856421 2.145666 23 H 8.839605 9.173021 3.892965 3.390015 3.385673 24 H 3.008558 1.096328 6.523353 7.690042 6.575008 25 H 3.631895 1.088963 6.541979 7.638201 6.379505 26 C 1.528099 2.415992 6.902901 7.726599 7.420416 27 C 2.479934 1.522537 7.190908 8.101425 7.442467 28 H 6.759467 6.352245 6.256495 6.421620 5.953716 29 H 3.911541 2.432213 6.454215 7.284874 6.335227 30 H 3.939568 4.650626 2.522633 3.040125 2.959707 31 H 2.172653 3.391239 7.601836 8.288727 8.221078 32 H 2.151824 2.747539 7.284066 8.197686 7.792591 33 H 2.836722 2.171254 7.287971 8.074157 7.535253 34 H 1.092474 3.340491 5.391144 5.945777 6.129572 35 H 1.086050 3.419040 5.289836 6.043201 6.080881 36 H 5.920002 4.835858 7.182115 7.720715 6.887192 37 H 5.961907 6.257168 4.032485 3.978289 3.985910 38 H 3.435349 2.191464 8.210440 9.162054 8.406700 39 O 4.669912 5.209860 2.856386 4.090446 3.231543 40 H 5.594628 6.138770 3.058941 4.184222 3.370525 41 O 4.692241 6.375827 2.762595 3.109495 4.030548 42 H 4.354707 6.300964 3.647872 3.979373 4.896125 16 17 18 19 20 16 C 0.000000 17 C 2.401634 0.000000 18 C 1.388546 1.388624 0.000000 19 H 2.142869 3.857431 3.385948 0.000000 20 H 3.853477 2.138129 3.381365 4.281593 0.000000 21 H 1.083124 3.383753 2.145235 2.465544 4.936596 22 H 3.384901 1.082994 2.147215 4.940417 2.458151 23 H 2.147843 2.146974 1.083002 4.280341 4.274812 24 H 8.706274 7.734628 8.725382 7.951665 5.892298 25 H 8.444068 7.320472 8.300329 8.034657 5.737218 26 C 8.856604 8.588952 9.244339 7.652816 7.085034 27 C 9.086395 8.501242 9.265577 8.210561 7.000210 28 H 6.299207 5.821215 5.994853 6.954972 6.157057 29 H 7.910127 7.041977 7.796240 7.666171 5.961036 30 H 3.796238 3.732811 4.092036 3.414140 3.279373 31 H 9.413717 9.353097 9.898722 8.107861 7.978499 32 H 9.392564 9.038849 9.770544 8.118460 7.366245 33 H 8.961221 8.476578 9.142811 8.182850 7.197860 34 H 7.044028 7.199853 7.605632 5.764198 6.093730 35 H 7.312170 7.342620 7.884818 5.834420 5.900957 36 H 7.955417 7.146918 7.677941 8.201396 6.734969 37 H 3.887003 3.896914 3.840887 4.505905 4.511076 38 H 10.146888 9.467093 10.284257 9.280218 7.892157 39 O 5.232878 4.590117 5.439351 4.391629 2.838615 40 H 5.245647 4.620176 5.429698 4.498972 3.046751 41 O 4.484260 5.167831 5.353829 2.689844 4.361193 42 H 5.358208 6.072089 6.266214 3.442979 5.140704 21 22 23 24 25 21 H 0.000000 22 H 4.280694 0.000000 23 H 2.473533 2.475207 0.000000 24 H 9.629204 8.011570 9.656624 0.000000 25 H 9.352781 7.472650 9.116902 1.745279 0.000000 26 C 9.579308 9.130458 10.207562 2.678001 3.421942 27 C 9.868414 8.886249 10.157041 2.136672 2.220924 28 H 6.750452 5.933130 6.232964 7.342037 5.965290 29 H 8.692561 7.236059 8.503078 3.477924 1.979940 30 H 4.561487 4.463751 4.993232 5.297026 4.908876 31 H 10.051162 9.945608 10.845923 3.724569 4.313915 32 H 10.156113 9.562971 10.769372 2.552548 3.776661 33 H 9.680315 8.863794 9.974150 3.057217 2.562038 34 H 7.649137 7.899584 8.550345 3.933621 4.200298 35 H 8.005026 8.050973 8.918159 3.509276 4.449428 36 H 8.586439 7.204472 8.119512 5.862257 4.260953 37 H 4.360146 4.372881 4.282950 7.095561 6.188550 38 H 10.944671 9.794652 11.166844 2.469317 2.642753 39 O 6.177251 5.185122 6.486140 5.006757 5.697322 40 H 6.162640 5.193124 6.440023 5.885718 6.590147 41 O 5.075566 6.123805 6.402496 6.439150 7.076165 42 H 5.890812 7.015569 7.313706 6.315163 7.113114 26 27 28 29 30 26 C 0.000000 27 C 1.531885 0.000000 28 H 7.459348 6.757359 0.000000 29 H 3.941358 2.771672 4.257526 0.000000 30 H 5.276234 5.343140 4.261653 4.285417 0.000000 31 H 1.090194 2.189411 7.828390 4.518524 5.861410 32 H 1.092374 2.148234 8.394671 4.725722 5.956823 33 H 2.161305 1.094044 6.019136 2.250170 5.165981 34 H 2.192099 3.003310 6.237386 3.951757 3.603415 35 H 2.203648 3.399676 7.558987 4.923189 4.240408 36 H 6.139777 5.069513 2.478648 2.420697 4.917515 37 H 7.092796 6.838648 2.485935 4.926170 2.428835 38 H 2.179370 1.091008 7.567148 3.422609 6.410684 39 O 5.863042 6.298090 7.925975 6.462890 4.005923 40 H 6.788369 7.247350 8.602387 7.369882 4.698770 41 O 6.140627 6.987449 8.098907 7.301444 3.858252 42 H 5.729903 6.747669 8.544069 7.406603 4.333455 31 32 33 34 35 31 H 0.000000 32 H 1.758056 0.000000 33 H 2.455200 3.044753 0.000000 34 H 2.409578 3.039025 2.965034 0.000000 35 H 2.740933 2.387074 3.885683 1.747646 0.000000 36 H 6.516845 7.037165 4.280219 5.619354 6.910218 37 H 7.538453 7.934687 6.338737 5.411884 6.464800 38 H 2.615301 2.425979 1.760363 4.004711 4.243609 39 O 6.744195 5.818773 6.817036 5.163753 4.212348 40 H 7.656211 6.695274 7.776662 6.064852 5.069680 41 O 6.676982 6.299679 7.285642 4.717773 4.020901 42 H 6.179674 5.821605 7.095069 4.409328 3.537782 36 37 38 39 40 36 H 0.000000 37 H 4.281152 0.000000 38 H 5.650129 7.842470 0.000000 39 O 8.006441 6.190089 7.130212 0.000000 40 H 8.827119 6.750668 8.060415 0.960132 0.000000 41 O 8.595116 5.969481 7.954449 2.700718 2.913506 42 H 8.857967 6.530513 7.672753 3.153494 3.453829 41 42 41 O 0.000000 42 H 0.959525 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3773606 0.2054996 0.1501001 Leave Link 202 at Fri Mar 2 10:36:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2031.4892719556 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031003396 Hartrees. Nuclear repulsion after empirical dispersion term = 2031.4861716160 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3509 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 391.593 Ang**2 GePol: Cavity volume = 493.861 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151771165 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2031.4709944995 Hartrees. Leave Link 301 at Fri Mar 2 10:36:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44409 LenP2D= 95960. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 10:36:29 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 10:36:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000024 0.000027 -0.000017 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45825185772 Leave Link 401 at Fri Mar 2 10:36:37 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2472. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 1995 1086. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 8.64D-12 for 2049 2048. E= -1479.00020136462 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00020136462 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.60D-03 OVMax= 1.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 E= -1479.00023284025 Delta-E= -0.000031475627 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00023284025 IErMin= 2 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-03 0.100D+01 Coeff: -0.610D-03 0.100D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=2.63D-04 DE=-3.15D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.07D+00 E= -1479.00023373923 Delta-E= -0.000000898981 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00023373923 IErMin= 3 ErrMin= 2.61D-05 ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.538D+00 0.512D+00 Coeff: -0.509D-01 0.538D+00 0.512D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.66D-04 DE=-8.99D-07 OVMax= 2.60D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.12D+00 8.72D-01 E= -1479.00023492225 Delta-E= -0.000001183018 Rises=F Damp=F DIIS: error= 6.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00023492225 IErMin= 4 ErrMin= 6.96D-06 ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.339D-01 0.168D+00 0.811D+00 Coeff: -0.129D-01 0.339D-01 0.168D+00 0.811D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.08D-07 MaxDP=4.66D-05 DE=-1.18D-06 OVMax= 1.06D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-07 CP: 1.00D+00 1.11D+00 9.90D-01 9.90D-01 E= -1479.00023498668 Delta-E= -0.000000064429 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00023498668 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04-0.388D-01 0.805D-02 0.276D+00 0.755D+00 Coeff: -0.554D-04-0.388D-01 0.805D-02 0.276D+00 0.755D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.88D-05 DE=-6.44D-08 OVMax= 2.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.12D+00 1.02D+00 1.06D+00 9.45D-01 E= -1479.00023499327 Delta-E= -0.000000006597 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00023499327 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-10 BMatP= 6.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.193D-01-0.139D-01 0.357D-01 0.319D+00 0.678D+00 Coeff: 0.116D-02-0.193D-01-0.139D-01 0.357D-01 0.319D+00 0.678D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=7.76D-06 DE=-6.60D-09 OVMax= 8.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.45D-08 CP: 1.00D+00 1.12D+00 1.03D+00 1.08D+00 1.02D+00 CP: 8.78D-01 E= -1479.00023499408 Delta-E= -0.000000000802 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00023499408 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-11 BMatP= 9.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-03-0.182D-02-0.616D-02-0.212D-01 0.284D-01 0.249D+00 Coeff-Com: 0.751D+00 Coeff: 0.383D-03-0.182D-02-0.616D-02-0.212D-01 0.284D-01 0.249D+00 Coeff: 0.751D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.77D-06 DE=-8.02D-10 OVMax= 3.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.12D+00 1.03D+00 1.08D+00 1.04D+00 CP: 9.82D-01 9.03D-01 E= -1479.00023499417 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 9.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00023499417 IErMin= 8 ErrMin= 9.39D-08 ErrMax= 9.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-12 BMatP= 8.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-04 0.145D-02-0.852D-03-0.125D-01-0.224D-01 0.227D-01 Coeff-Com: 0.285D+00 0.727D+00 Coeff: 0.271D-04 0.145D-02-0.852D-03-0.125D-01-0.224D-01 0.227D-01 Coeff: 0.285D+00 0.727D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=3.80D-07 DE=-9.19D-11 OVMax= 1.50D-06 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00023499 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0037 KE= 1.473611274876D+03 PE=-7.542416246725D+03 EE= 2.558333742356D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Fri Mar 2 10:52:38 2018, MaxMem= 3087007744 cpu: 11463.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 10:52:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45403512D+02 Leave Link 801 at Fri Mar 2 10:52:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 10:52:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 10:52:39 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 10:52:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 10:52:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44409 LenP2D= 95960. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 363 Leave Link 701 at Fri Mar 2 10:53:01 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 10:53:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 10:57:41 2018, MaxMem= 3087007744 cpu: 3362.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.20626013D+00-4.14629881D-01 7.74585639D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005713917 0.000919492 -0.000774509 2 6 -0.001035382 -0.000030223 -0.000152526 3 6 -0.000745017 0.000229004 -0.000699770 4 6 -0.000564521 -0.000401649 0.000598868 5 6 0.000058775 0.000130241 -0.000742067 6 6 0.000157369 -0.000392736 0.000585521 7 6 0.000511961 -0.000142522 -0.000056953 8 8 0.001929828 0.000515986 0.000983208 9 14 0.002906608 0.000305087 0.000809998 10 1 -0.000036735 0.000096136 0.000020610 11 6 -0.001077630 0.000259184 -0.000706075 12 6 -0.001899378 0.000427456 -0.000190487 13 6 0.000917416 -0.000062483 0.000029746 14 6 0.000746127 -0.000176529 -0.000355658 15 6 0.000645463 -0.000005285 0.000122835 16 6 0.000192765 -0.000104847 -0.000593383 17 6 0.000065063 0.000041108 -0.000115264 18 6 -0.000181440 0.000015547 -0.000505339 19 1 0.000089061 -0.000022171 -0.000037389 20 1 0.000071394 -0.000001259 0.000036830 21 1 0.000004195 -0.000011220 -0.000071535 22 1 -0.000016317 0.000007414 0.000000121 23 1 -0.000053467 0.000006368 -0.000058746 24 1 -0.000169675 -0.000023542 -0.000049550 25 1 -0.000187708 0.000102009 -0.000054027 26 6 -0.000693931 -0.000098776 0.000520005 27 6 -0.001351423 0.000555531 0.000814399 28 1 0.000094256 -0.000013990 -0.000007959 29 1 -0.000086946 0.000048828 -0.000094220 30 1 -0.000077429 -0.000055591 0.000114028 31 1 -0.000045598 -0.000008559 0.000113828 32 1 0.000008088 -0.000065594 0.000028809 33 1 -0.000146840 0.000078839 0.000089217 34 1 -0.000167418 0.000017273 -0.000101859 35 1 -0.000023044 0.000035456 -0.000127693 36 1 0.000029005 0.000027242 -0.000109542 37 1 0.000039130 -0.000052313 0.000089431 38 1 -0.000092348 0.000038333 0.000109652 39 8 0.002150620 -0.000472322 -0.000002110 40 1 0.000173404 0.000020635 0.000013369 41 8 0.003331765 -0.001722372 0.000560427 42 1 0.000243872 -0.000013188 -0.000034239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713917 RMS 0.000817104 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 10:57:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 300 Point Number: 113 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.591024 -0.268775 -1.165615 2 6 1.661383 -0.439038 0.667370 3 6 2.885918 -0.521584 1.341217 4 6 0.497953 -0.491194 1.434747 5 6 2.936339 -0.630071 2.724209 6 6 0.548332 -0.581275 2.817655 7 6 1.767451 -0.647482 3.470889 8 8 -0.312858 -0.416584 -1.196652 9 14 -1.701445 0.375467 -1.352156 10 1 1.294275 1.012798 -1.635427 11 6 1.588835 -1.859720 -2.108209 12 6 3.434242 -0.060797 -1.555212 13 6 -2.447623 0.934197 0.273406 14 6 -3.427610 0.201069 0.949423 15 6 -1.957530 2.088472 0.892235 16 6 -3.886073 0.595367 2.201396 17 6 -2.410018 2.488929 2.141975 18 6 -3.372895 1.737152 2.802259 19 1 -3.835997 -0.690956 0.488285 20 1 -1.199160 2.680915 0.390244 21 1 -4.644064 0.011609 2.709171 22 1 -2.009429 3.383784 2.602018 23 1 -3.725192 2.043480 3.779470 24 1 3.435618 0.481418 -2.508069 25 1 3.985834 0.563412 -0.853820 26 6 2.977150 -2.151696 -2.676026 27 6 4.014227 -1.447933 -1.795197 28 1 1.809333 -0.717765 4.550448 29 1 3.821421 -0.505967 0.804360 30 1 -0.461218 -0.464415 0.952935 31 1 3.155288 -3.225190 -2.742350 32 1 3.044819 -1.747690 -3.688686 33 1 4.129949 -1.994569 -0.854597 34 1 1.274243 -2.602342 -1.371295 35 1 0.806979 -1.816597 -2.860769 36 1 3.898308 -0.693641 3.216546 37 1 -0.378804 -0.599069 3.376633 38 1 4.991911 -1.421963 -2.278683 39 8 -1.410806 1.715723 -2.270837 40 1 -2.172917 2.265878 -2.466719 41 8 -2.907284 -0.519581 -2.030323 42 1 -2.663261 -1.143794 -2.716981 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.59252 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. Point Number114 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 10:57:42 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.586034 -0.267966 -1.166278 2 6 0 1.659044 -0.439107 0.667031 3 6 0 2.884239 -0.521044 1.339636 4 6 0 0.496680 -0.492127 1.436107 5 6 0 2.936483 -0.629761 2.722531 6 6 0 0.548699 -0.582191 2.818982 7 6 0 1.768621 -0.647814 3.470760 8 8 0 -0.309635 -0.415762 -1.194965 9 14 0 -1.698639 0.375770 -1.351374 10 1 0 1.293237 1.015402 -1.634854 11 6 0 1.586377 -1.859108 -2.109801 12 6 0 3.429930 -0.059810 -1.555662 13 6 0 -2.445545 0.934077 0.273463 14 6 0 -3.425909 0.200676 0.948603 15 6 0 -1.956060 2.088469 0.892514 16 6 0 -3.885629 0.595126 2.200040 17 6 0 -2.409866 2.489024 2.141716 18 6 0 -3.373307 1.737184 2.801104 19 1 0 -3.833577 -0.691555 0.487247 20 1 0 -1.197210 2.680901 0.391237 21 1 0 -4.643946 0.011294 2.707225 22 1 0 -2.009867 3.383989 2.602036 23 1 0 -3.726653 2.043654 3.777889 24 1 0 3.431000 0.480817 -2.509478 25 1 0 3.980799 0.566231 -0.855273 26 6 0 2.975554 -2.151919 -2.674832 27 6 0 4.011145 -1.446662 -1.793357 28 1 0 1.811897 -0.718158 4.550261 29 1 0 3.819115 -0.504604 0.801793 30 1 0 -0.463345 -0.465956 0.955997 31 1 0 3.154045 -3.225482 -2.739238 32 1 0 3.045013 -1.749461 -3.687983 33 1 0 4.125967 -1.992419 -0.852143 34 1 0 1.269633 -2.601917 -1.373987 35 1 0 0.806280 -1.815577 -2.864280 36 1 0 3.899135 -0.692877 3.213599 37 1 0 -0.377762 -0.600528 3.379073 38 1 0 4.989407 -1.420929 -2.275731 39 8 0 -1.407106 1.714913 -2.270844 40 1 0 -2.168235 2.266546 -2.466375 41 8 0 -2.901627 -0.522512 -2.029386 42 1 0 -2.656587 -1.144291 -2.717894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842727 0.000000 3 C 2.833547 1.400076 0.000000 4 C 2.830079 1.394768 2.389682 0.000000 5 C 4.132487 2.427608 1.388146 2.761606 0.000000 6 C 4.130024 2.425744 2.765312 1.386781 2.390205 7 C 4.656151 2.813621 2.408810 2.404555 1.387110 8 O 1.901638 2.709847 4.078739 2.752910 5.092137 9 Si 3.352273 4.001502 5.389674 3.652770 6.252372 10 H 1.397257 2.747378 3.706689 3.512542 4.938991 11 C 1.849857 3.119693 3.920902 3.953421 5.165803 12 C 1.896023 2.867101 2.982158 4.212070 4.344108 13 C 4.446503 4.346053 5.626784 3.470229 6.116351 14 C 5.460029 5.132772 6.363313 4.013022 6.657063 15 C 4.726292 4.416838 5.517062 3.601515 5.888525 16 C 6.481985 5.844926 6.915002 4.579340 6.950868 17 C 5.874609 5.225387 6.142588 4.222933 6.216721 18 C 6.660015 5.883457 6.811194 4.670101 6.739589 19 H 5.682055 5.501357 6.773824 4.437481 7.129799 20 H 4.343745 4.238950 5.273532 3.745548 5.786436 21 H 7.341298 6.640251 7.669893 5.319325 7.607503 22 H 6.361404 5.641029 6.387113 4.760929 6.371114 23 H 7.616627 6.696810 7.498443 5.454418 7.256605 24 H 2.401825 3.751839 4.014766 5.012434 5.371392 25 H 2.554899 2.952738 2.683698 4.302282 3.914292 26 C 2.784920 3.979318 4.334056 5.079325 5.608032 27 C 2.768342 3.549797 3.455768 4.867447 4.713329 28 H 5.738685 3.896243 3.390706 3.388043 2.147814 29 H 2.985960 2.165262 1.078675 3.382467 2.117531 30 H 2.956891 2.142138 3.369945 1.073703 3.834880 31 H 3.698616 4.647751 4.901428 5.653877 6.051117 32 H 3.268401 4.754376 5.178012 5.859282 6.508472 33 H 3.086046 3.287306 2.917315 4.545182 4.006245 34 H 2.364441 2.999191 3.781631 3.597957 4.842443 35 H 2.426176 3.884847 4.864837 4.510067 6.095604 36 H 4.971349 3.401091 2.138055 3.844018 1.082511 37 H 4.962591 3.395557 3.847892 2.133429 3.378776 38 H 3.760739 4.551389 4.279299 5.901271 5.461050 39 O 3.756429 4.761531 6.037442 4.715603 7.021258 40 H 4.712594 5.637983 6.912588 5.471876 7.833996 41 O 4.576991 5.298805 6.695263 4.853767 7.528330 42 H 4.601661 5.529889 6.895849 5.255867 7.819553 6 7 8 9 10 6 C 0.000000 7 C 1.384677 0.000000 8 O 4.108066 5.112924 0.000000 9 Si 4.833228 6.026823 1.606337 0.000000 10 H 4.789917 5.390694 2.193384 3.072591 0.000000 11 C 5.196172 5.713415 2.552457 4.044901 2.928193 12 C 5.264208 5.326408 3.773746 5.151086 2.393284 13 C 4.212390 5.521257 2.922406 1.873412 4.198426 14 C 4.461918 5.836468 3.832237 2.881668 5.441358 15 C 4.137333 5.292244 3.652322 2.834544 4.254056 16 C 4.629518 5.927072 5.033457 4.176552 6.457841 17 C 4.317888 5.391277 4.897162 4.144076 5.490630 18 C 4.556528 5.707546 5.476297 4.679854 6.478837 19 H 4.965208 6.347274 3.914596 3.012916 5.805276 20 H 4.426049 5.418483 3.590703 2.932875 3.616803 21 H 5.227645 6.491412 5.847710 5.027912 7.423748 22 H 4.724818 5.593486 5.634368 4.977519 5.871281 23 H 5.108150 6.126693 6.515674 5.762292 7.453482 24 H 6.150621 6.308769 4.064991 5.259795 2.370818 25 H 5.157358 5.008213 4.414468 5.704245 2.834164 26 C 6.207710 6.441065 3.999590 5.476206 3.734122 27 C 5.831768 5.777370 4.482184 6.009846 3.670682 28 H 2.147436 1.082655 6.131880 6.953404 6.444369 29 H 3.843266 3.368742 4.587103 5.988055 3.824622 30 H 2.123313 3.367310 2.157031 2.749257 3.463021 31 H 6.683459 6.864973 4.719787 6.200300 4.761026 32 H 7.066449 7.354619 4.387204 5.698999 3.863745 33 H 5.316272 5.104168 4.719952 6.307423 4.205233 34 H 4.709568 5.247770 2.702852 4.204494 3.626790 35 H 5.821260 6.513257 2.447726 3.655887 3.124590 36 H 3.375411 2.146451 6.101309 7.301785 5.763369 37 H 1.082760 2.148861 4.578275 5.007495 5.526567 38 H 6.810248 6.632747 5.500751 6.986596 4.473042 39 O 5.916772 6.973789 2.627115 1.650370 2.861058 40 H 6.590299 7.696877 3.502236 2.244723 3.773404 41 O 5.951049 7.216545 2.725082 1.647358 4.485278 42 H 6.422368 7.624198 2.891064 2.257349 4.630157 11 12 13 14 15 11 C 0.000000 12 C 2.635002 0.000000 13 C 5.453277 6.233356 0.000000 14 C 6.222504 7.303542 1.398143 0.000000 15 C 6.094762 6.294248 1.398370 2.393192 0.000000 16 C 7.385178 8.249343 2.429080 1.390334 2.768201 17 C 7.276786 7.366844 2.430947 2.773517 1.388125 18 C 7.851673 8.276148 2.809749 2.407361 2.403062 19 H 6.122396 7.571731 2.148259 1.084029 3.379030 20 H 5.883471 5.719471 2.150257 3.380721 1.085406 21 H 8.094385 9.130430 3.407006 2.147610 3.851307 22 H 7.913561 7.664046 3.407951 3.856487 2.145631 23 H 8.838820 9.169952 3.892736 3.389966 3.385616 24 H 3.006265 1.096377 6.517975 7.684661 6.571036 25 H 3.631717 1.089003 6.535078 7.631967 6.373245 26 C 1.528009 2.415765 6.899575 7.722870 7.418064 27 C 2.479869 1.522389 7.185298 8.095792 7.437647 28 H 6.760847 6.350886 6.256731 6.422679 5.954306 29 H 3.911162 2.430412 6.449411 7.280752 6.331264 30 H 3.942252 4.650911 2.520925 3.036650 2.959276 31 H 2.172729 3.390936 7.598270 8.284596 8.218325 32 H 2.151813 2.747704 7.282902 8.195963 7.792394 33 H 2.837075 2.171263 7.281218 8.067415 7.529178 34 H 1.092481 3.340988 5.387011 5.941133 6.127140 35 H 1.086133 3.417418 5.289650 6.042746 6.081579 36 H 5.920096 4.833920 7.179578 7.719127 6.885248 37 H 5.964026 6.256398 4.034297 3.979989 3.988070 38 H 3.435134 2.191600 8.205057 9.156608 8.401973 39 O 4.664815 5.201735 2.856844 4.090638 3.232294 40 H 5.589748 6.130317 3.059263 4.184691 3.370291 41 O 4.683496 6.366092 2.762749 3.109066 4.030983 42 H 4.345513 6.290674 3.648612 3.980451 4.896582 16 17 18 19 20 16 C 0.000000 17 C 2.401693 0.000000 18 C 1.388542 1.388623 0.000000 19 H 2.142876 3.857499 3.385935 0.000000 20 H 3.853547 2.138113 3.381339 4.281717 0.000000 21 H 1.083116 3.383794 2.145236 2.465562 4.936658 22 H 3.384943 1.082985 2.147222 4.940476 2.458124 23 H 2.147815 2.146938 1.082998 4.280318 4.274760 24 H 8.702052 7.731897 8.722347 7.945369 5.888536 25 H 8.438985 7.315714 8.295968 8.028004 5.730392 26 C 8.853614 8.587214 9.242242 7.648246 7.083000 27 C 9.081584 8.497283 9.261538 8.204328 6.995441 28 H 6.301591 5.823262 5.997882 6.955585 6.156769 29 H 7.907439 7.039703 7.794472 7.661435 5.956469 30 H 3.792832 3.731860 4.089758 3.410144 3.280277 31 H 9.410129 9.350743 9.895947 8.102953 7.976131 32 H 9.391471 9.039130 9.770352 8.115831 7.366452 33 H 8.955272 8.471342 9.137574 8.175607 7.191810 34 H 7.040702 7.198372 7.603688 5.758161 6.091757 35 H 7.312513 7.343922 7.885914 5.833046 5.901753 36 H 7.955427 7.146812 7.678786 8.199258 6.732076 37 H 3.889067 3.899465 3.843466 4.507061 4.512918 38 H 10.142153 9.463129 10.280219 9.274215 7.887456 39 O 5.233145 4.590802 5.439770 4.391573 2.839694 40 H 5.245810 4.619782 5.429434 4.499734 3.046396 41 O 4.483907 5.168102 5.353723 2.688968 4.361916 42 H 5.359309 6.072698 6.267051 3.444300 5.140873 21 22 23 24 25 21 H 0.000000 22 H 4.280714 0.000000 23 H 2.473507 2.475174 0.000000 24 H 9.624926 8.009932 9.654297 0.000000 25 H 9.348025 7.468656 9.113385 1.745270 0.000000 26 C 9.576159 9.129405 10.205882 2.676952 3.421937 27 C 9.863644 8.882975 10.153551 2.136485 2.220959 28 H 6.753280 5.935408 6.236962 7.341590 5.964360 29 H 8.690238 7.234574 8.502316 3.476522 1.979570 30 H 4.557630 4.463546 4.991031 5.298285 4.908821 31 H 10.047355 9.943857 10.843465 3.723727 4.313924 32 H 10.154755 9.563915 10.769514 2.551862 3.776556 33 H 9.674469 8.859208 9.969489 3.057227 2.562767 34 H 7.645625 7.899047 8.549036 3.932442 4.201982 35 H 8.005254 8.052750 8.919616 3.505491 4.448224 36 H 8.586997 7.204940 8.121556 5.860915 4.260017 37 H 4.361884 4.375377 4.285536 7.095845 6.187736 38 H 10.939954 9.791306 11.163303 2.469798 2.642687 39 O 6.177428 5.185951 6.486566 4.998721 5.687954 40 H 6.162908 5.192547 6.439657 5.877255 6.580071 41 O 5.075048 6.124219 6.402368 6.429566 7.066235 42 H 5.892104 7.016068 7.314590 6.304216 7.102826 26 27 28 29 30 26 C 0.000000 27 C 1.531938 0.000000 28 H 7.457328 6.753436 0.000000 29 H 3.938549 2.767518 4.257410 0.000000 30 H 5.277444 5.342452 4.261345 4.285410 0.000000 31 H 1.090204 2.189410 7.824630 4.514909 5.861336 32 H 1.092370 2.148187 8.393618 4.723029 5.960077 33 H 2.161270 1.094038 6.013703 2.245719 5.163453 34 H 2.192000 3.004393 6.240137 3.953809 3.604770 35 H 2.203354 3.399138 7.562474 4.923000 4.245933 36 H 6.136402 5.064617 2.478683 2.420466 4.917265 37 H 7.092342 6.836117 2.485985 4.925988 2.428319 38 H 2.179273 1.091028 7.562051 3.417658 6.410034 39 O 5.858610 6.291343 7.925230 6.456062 4.007415 40 H 6.784162 7.240553 8.601342 7.362647 4.699558 41 O 6.132929 6.978265 8.096131 7.292755 3.854988 42 H 5.721729 6.738312 8.542541 7.398116 4.332197 31 32 33 34 35 31 H 0.000000 32 H 1.758022 0.000000 33 H 2.454833 3.044583 0.000000 34 H 2.409098 3.038624 2.966893 0.000000 35 H 2.741435 2.386375 3.885910 1.747570 0.000000 36 H 6.511952 7.034041 4.274403 5.621803 6.911355 37 H 7.536430 7.935914 6.334361 5.413968 6.469758 38 H 2.615302 2.425502 1.760322 4.005571 4.242722 39 O 6.740252 5.816489 6.809693 5.157936 4.208991 40 H 7.652679 6.693176 7.769267 6.059223 5.066537 41 O 6.669415 6.294352 7.275548 4.706684 4.014677 42 H 6.172135 5.815114 7.085435 4.398404 3.530368 36 37 38 39 40 36 H 0.000000 37 H 4.281094 0.000000 38 H 5.643713 7.839412 0.000000 39 O 8.002047 6.192122 7.123826 0.000000 40 H 8.822317 6.752420 8.053922 0.960130 0.000000 41 O 8.588846 5.968870 7.945832 2.701475 2.916791 42 H 8.852338 6.531595 7.663763 3.152159 3.454787 41 42 41 O 0.000000 42 H 0.959529 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3775327 0.2057388 0.1502629 Leave Link 202 at Fri Mar 2 10:57:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2032.2290577968 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031014624 Hartrees. Nuclear repulsion after empirical dispersion term = 2032.2259563344 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3506 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 391.500 Ang**2 GePol: Cavity volume = 493.722 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151733130 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2032.2107830214 Hartrees. Leave Link 301 at Fri Mar 2 10:57:43 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44412 LenP2D= 95973. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 10:57:46 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 10:57:46 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000025 0.000027 -0.000016 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45829698218 Leave Link 401 at Fri Mar 2 10:57:54 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3475. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2171 85. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3475. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-11 for 2048 2045. E= -1479.00043983841 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00043983841 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.56D-03 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 E= -1479.00047078498 Delta-E= -0.000030946570 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00047078498 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.100D+01 Coeff: -0.145D-02 0.100D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=2.54D-04 DE=-3.09D-05 OVMax= 6.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 1.07D+00 E= -1479.00047166631 Delta-E= -0.000000881333 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00047166631 IErMin= 3 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.539D+00 0.512D+00 Coeff: -0.510D-01 0.539D+00 0.512D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.63D-04 DE=-8.81D-07 OVMax= 2.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 1.12D+00 8.67D-01 E= -1479.00047282151 Delta-E= -0.000001155199 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00047282151 IErMin= 4 ErrMin= 6.48D-06 ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.332D-01 0.167D+00 0.813D+00 Coeff: -0.128D-01 0.332D-01 0.167D+00 0.813D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=4.51D-05 DE=-1.16D-06 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 1.11D+00 9.85D-01 9.91D-01 E= -1479.00047288363 Delta-E= -0.000000062114 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00047288363 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 6.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04-0.387D-01 0.813D-02 0.277D+00 0.754D+00 Coeff: -0.356D-04-0.387D-01 0.813D-02 0.277D+00 0.754D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.84D-05 DE=-6.21D-08 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.12D+00 1.02D+00 1.06D+00 9.44D-01 E= -1479.00047288991 Delta-E= -0.000000006286 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00047288991 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.192D-01-0.137D-01 0.360D-01 0.318D+00 0.677D+00 Coeff: 0.115D-02-0.192D-01-0.137D-01 0.360D-01 0.318D+00 0.677D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=7.68D-06 DE=-6.29D-09 OVMax= 8.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 1.12D+00 1.03D+00 1.08D+00 1.02D+00 CP: 8.74D-01 E= -1479.00047289088 Delta-E= -0.000000000972 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00047289088 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.175D-02-0.608D-02-0.213D-01 0.280D-01 0.247D+00 Coeff-Com: 0.754D+00 Coeff: 0.377D-03-0.175D-02-0.608D-02-0.213D-01 0.280D-01 0.247D+00 Coeff: 0.754D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=1.75D-06 DE=-9.72D-10 OVMax= 3.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.12D+00 1.03D+00 1.08D+00 1.04D+00 CP: 9.79D-01 9.04D-01 E= -1479.00047289091 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 9.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00047289091 IErMin= 8 ErrMin= 9.07D-08 ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04 0.146D-02-0.829D-03-0.126D-01-0.226D-01 0.215D-01 Coeff-Com: 0.284D+00 0.729D+00 Coeff: 0.245D-04 0.146D-02-0.829D-03-0.126D-01-0.226D-01 0.215D-01 Coeff: 0.284D+00 0.729D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=3.67D-07 DE=-2.68D-11 OVMax= 1.45D-06 Error on total polarization charges = 0.00928 SCF Done: E(RM062X) = -1479.00047289 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0037 KE= 1.473615295996D+03 PE=-7.543885427515D+03 EE= 2.559058875607D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Fri Mar 2 11:13:55 2018, MaxMem= 3087007744 cpu: 11470.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45501275D+02 Leave Link 801 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:13:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44412 LenP2D= 95973. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 362 Leave Link 701 at Fri Mar 2 11:14:18 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:14:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:18:59 2018, MaxMem= 3087007744 cpu: 3366.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.16735867D+00-4.03077620D-01 7.73418358D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005446771 0.000894054 -0.000707513 2 6 -0.000993528 -0.000029062 -0.000139185 3 6 -0.000713053 0.000240663 -0.000672229 4 6 -0.000540839 -0.000408722 0.000581742 5 6 0.000066792 0.000138840 -0.000715402 6 6 0.000161244 -0.000402876 0.000568095 7 6 0.000505718 -0.000145391 -0.000055044 8 8 0.001774347 0.000437992 0.000966979 9 14 0.002769018 0.000304740 0.000769957 10 1 -0.000040740 0.000091569 0.000021531 11 6 -0.001059892 0.000265376 -0.000677391 12 6 -0.001842113 0.000431529 -0.000202412 13 6 0.000886712 -0.000042357 0.000020415 14 6 0.000729640 -0.000164381 -0.000355408 15 6 0.000630883 0.000004465 0.000119696 16 6 0.000192658 -0.000104317 -0.000584984 17 6 0.000066360 0.000040999 -0.000109827 18 6 -0.000176207 0.000013368 -0.000496851 19 1 0.000087165 -0.000020715 -0.000037706 20 1 0.000069624 -0.000000285 0.000036088 21 1 0.000004724 -0.000011475 -0.000070361 22 1 -0.000015681 0.000006997 0.000000895 23 1 -0.000052302 0.000005790 -0.000057697 24 1 -0.000165839 -0.000022246 -0.000049612 25 1 -0.000181487 0.000100410 -0.000054817 26 6 -0.000692834 -0.000097136 0.000513667 27 6 -0.001325509 0.000548683 0.000783352 28 1 0.000092120 -0.000014431 -0.000007823 29 1 -0.000083664 0.000050793 -0.000090595 30 1 -0.000073826 -0.000056582 0.000109634 31 1 -0.000046310 -0.000008170 0.000113087 32 1 0.000006257 -0.000065564 0.000028492 33 1 -0.000143702 0.000078504 0.000086312 34 1 -0.000165232 0.000018119 -0.000099825 35 1 -0.000023158 0.000039077 -0.000122671 36 1 0.000028817 0.000028567 -0.000105761 37 1 0.000038883 -0.000053790 0.000086687 38 1 -0.000090897 0.000037320 0.000105638 39 8 0.002125593 -0.000461799 -0.000007202 40 1 0.000173986 0.000022914 0.000013462 41 8 0.003222243 -0.001670818 0.000524005 42 1 0.000240800 -0.000020654 -0.000029416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446771 RMS 0.000784794 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:18:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 300 Point Number: 114 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.586034 -0.267966 -1.166278 2 6 1.659044 -0.439107 0.667031 3 6 2.884239 -0.521044 1.339636 4 6 0.496680 -0.492127 1.436107 5 6 2.936483 -0.629761 2.722531 6 6 0.548699 -0.582191 2.818982 7 6 1.768621 -0.647814 3.470760 8 8 -0.309635 -0.415762 -1.194965 9 14 -1.698639 0.375770 -1.351374 10 1 1.293237 1.015402 -1.634854 11 6 1.586377 -1.859108 -2.109801 12 6 3.429930 -0.059810 -1.555662 13 6 -2.445545 0.934077 0.273463 14 6 -3.425909 0.200676 0.948603 15 6 -1.956060 2.088469 0.892514 16 6 -3.885629 0.595126 2.200040 17 6 -2.409866 2.489024 2.141716 18 6 -3.373307 1.737184 2.801104 19 1 -3.833577 -0.691555 0.487247 20 1 -1.197210 2.680901 0.391237 21 1 -4.643946 0.011294 2.707225 22 1 -2.009867 3.383989 2.602036 23 1 -3.726653 2.043654 3.777889 24 1 3.431000 0.480817 -2.509478 25 1 3.980799 0.566231 -0.855273 26 6 2.975554 -2.151919 -2.674832 27 6 4.011145 -1.446662 -1.793357 28 1 1.811897 -0.718158 4.550261 29 1 3.819115 -0.504604 0.801793 30 1 -0.463345 -0.465956 0.955997 31 1 3.154045 -3.225482 -2.739238 32 1 3.045013 -1.749461 -3.687983 33 1 4.125967 -1.992419 -0.852143 34 1 1.269633 -2.601917 -1.373987 35 1 0.806280 -1.815577 -2.864280 36 1 3.899135 -0.692877 3.213599 37 1 -0.377762 -0.600528 3.379073 38 1 4.989407 -1.420929 -2.275731 39 8 -1.407106 1.714913 -2.270844 40 1 -2.168235 2.266546 -2.466375 41 8 -2.901627 -0.522512 -2.029386 42 1 -2.656587 -1.144291 -2.717894 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.70403 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. Point Number115 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:19:00 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.581109 -0.267151 -1.166903 2 6 0 1.656720 -0.439175 0.666712 3 6 0 2.882576 -0.520455 1.338064 4 6 0 0.495419 -0.493113 1.437476 5 6 0 2.936653 -0.629420 2.720856 6 6 0 0.549089 -0.583166 2.820317 7 6 0 1.769820 -0.648165 3.470632 8 8 0 -0.306573 -0.415051 -1.193244 9 14 0 -1.695873 0.376082 -1.350605 10 1 0 1.292052 1.017952 -1.634227 11 6 0 1.583872 -1.858458 -2.111383 12 6 0 3.425599 -0.058778 -1.556157 13 6 0 -2.443465 0.934002 0.273500 14 6 0 -3.424187 0.200299 0.947753 15 6 0 -1.954572 2.088491 0.892795 16 6 0 -3.885170 0.594878 2.198655 17 6 0 -2.409706 2.489122 2.141462 18 6 0 -3.373721 1.737213 2.799929 19 1 0 -3.831123 -0.692134 0.486162 20 1 0 -1.195239 2.680915 0.392246 21 1 0 -4.643810 0.010960 2.705240 22 1 0 -2.010302 3.384189 2.602077 23 1 0 -3.728134 2.043816 3.776281 24 1 0 3.426322 0.480232 -2.510943 25 1 0 3.975756 0.569110 -0.856801 26 6 0 2.973903 -2.152146 -2.673609 27 6 0 4.008013 -1.445361 -1.791525 28 1 0 1.814495 -0.718579 4.550071 29 1 0 3.816821 -0.503133 0.799232 30 1 0 -0.465450 -0.467582 0.959049 31 1 0 3.152736 -3.225779 -2.736032 32 1 0 3.045164 -1.751296 -3.687268 33 1 0 4.121929 -1.990201 -0.849676 34 1 0 1.264910 -2.601459 -1.376716 35 1 0 0.805548 -1.814415 -2.867782 36 1 0 3.899988 -0.692046 3.210651 37 1 0 -0.376690 -0.602084 3.381527 38 1 0 4.986852 -1.419885 -2.272784 39 8 0 -1.403313 1.714092 -2.270859 40 1 0 -2.163380 2.267314 -2.466021 41 8 0 -2.895960 -0.525460 -2.028486 42 1 0 -2.649778 -1.144963 -2.718640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843218 0.000000 3 C 2.834226 1.400015 0.000000 4 C 2.830649 1.394851 2.389383 0.000000 5 C 4.133208 2.427742 1.388133 2.761389 0.000000 6 C 4.130720 2.426025 2.765171 1.386809 2.390083 7 C 4.656986 2.813972 2.408814 2.404551 1.387088 8 O 1.893650 2.704540 4.072996 2.751358 5.087695 9 Si 3.344563 3.996760 5.384692 3.651117 6.248850 10 H 1.397653 2.747821 3.705533 3.514726 4.938147 11 C 1.850489 3.120494 3.921169 3.955161 5.166342 12 C 1.896597 2.866143 2.980693 4.211465 4.342527 13 C 4.440126 4.341860 5.622763 3.468218 6.113879 14 C 5.453739 5.128697 6.359803 4.010481 6.655270 15 C 4.721487 4.413801 5.513880 3.600529 5.886674 16 C 6.476903 5.841975 6.912813 4.577410 6.950459 17 C 5.871023 5.223565 6.140949 4.222448 6.216474 18 C 6.656092 5.881549 6.809946 4.669140 6.740031 19 H 5.674988 5.496637 6.769710 4.434363 7.127453 20 H 4.339371 4.236032 5.269907 3.745034 5.783881 21 H 7.336242 6.637386 7.667989 5.317235 7.607479 22 H 6.358909 5.640106 6.386253 4.761134 6.371462 23 H 7.613389 6.695619 7.498125 5.453844 7.258064 24 H 2.402048 3.751571 4.013961 5.012744 5.370552 25 H 2.555354 2.952229 2.683212 4.301717 3.913546 26 C 2.786261 3.978315 4.331776 5.079006 5.605385 27 C 2.769151 3.547382 3.452012 4.865341 4.709050 28 H 5.739517 3.896594 3.390729 3.388074 2.147840 29 H 2.986601 2.165107 1.078635 3.382184 2.117376 30 H 2.957743 2.142399 3.369826 1.073692 3.834640 31 H 3.699414 4.645631 4.897961 5.652165 6.046933 32 H 3.270839 4.754638 5.176424 5.860651 6.506492 33 H 3.086309 3.283651 2.912448 4.541356 4.000663 34 H 2.364952 3.000764 3.783841 3.599572 4.844973 35 H 2.426626 3.886956 4.865955 4.514119 6.097434 36 H 4.971994 3.401150 2.138026 3.843802 1.082514 37 H 4.963202 3.395809 3.847756 2.133491 3.378680 38 H 3.761762 4.548868 4.274947 5.898975 5.455693 39 O 3.748442 4.757067 6.032112 4.714731 7.017448 40 H 4.704510 5.633139 6.906836 5.470508 7.829757 41 O 4.566529 5.291354 6.687687 4.849267 7.522395 42 H 4.591170 5.523103 6.888671 5.252663 7.814224 6 7 8 9 10 6 C 0.000000 7 C 1.384674 0.000000 8 O 4.107199 5.110527 0.000000 9 Si 4.832866 6.025316 1.606490 0.000000 10 H 4.791506 5.391085 2.191704 3.069224 0.000000 11 C 5.197962 5.714742 2.549546 4.040877 2.930286 12 C 5.263346 5.325184 3.766662 5.144009 2.391122 13 C 4.212298 5.520569 2.921916 1.872934 4.195302 14 C 4.461752 5.836311 3.831716 2.881045 5.438574 15 C 4.137803 5.292035 3.651737 2.834098 4.251172 16 C 4.630001 5.928069 5.033020 4.175900 6.455510 17 C 4.319058 5.392375 4.896698 4.143552 5.488459 18 C 4.557742 5.709281 5.475862 4.679185 6.476767 19 H 4.964515 6.346619 3.914030 3.012323 5.802359 20 H 4.426334 5.417639 3.590058 2.932647 3.613676 21 H 5.228042 6.492682 5.847332 5.027278 7.421554 22 H 4.726311 5.594962 5.633949 4.977074 5.869488 23 H 5.109749 6.129248 6.515311 5.761630 7.451728 24 H 6.150741 6.308448 4.058616 5.253010 2.369152 25 H 5.156645 5.007453 4.406825 5.696357 2.829862 26 C 6.206823 6.439214 3.996311 5.472576 3.736103 27 C 5.828947 5.773675 4.476062 6.003864 3.670027 28 H 2.147473 1.082656 6.129986 6.952621 6.444690 29 H 3.843080 3.368623 4.580403 5.982024 3.822287 30 H 2.122962 3.367061 2.158787 2.749583 3.467088 31 H 6.680972 6.861430 4.716694 6.196921 4.762917 32 H 7.067077 7.353838 4.386325 5.697646 3.867443 33 H 5.311664 5.098876 4.712829 6.300559 4.203892 34 H 4.711793 5.250436 2.698814 4.199127 3.628662 35 H 5.825480 6.516552 2.449309 3.654752 3.127403 36 H 3.375314 2.146423 6.096407 7.297919 5.761794 37 H 1.082766 2.148854 4.579129 5.009004 5.528744 38 H 6.806872 6.628097 5.495038 6.981026 4.472399 39 O 5.916869 6.972357 2.626280 1.650070 2.855680 40 H 6.589999 7.695059 3.501825 2.244877 3.767333 41 O 5.948325 7.212826 2.723003 1.646970 4.480737 42 H 6.420934 7.621466 2.889673 2.257218 4.625168 11 12 13 14 15 11 C 0.000000 12 C 2.634214 0.000000 13 C 5.450225 6.227292 0.000000 14 C 6.219120 7.297688 1.398125 0.000000 15 C 6.092954 6.289226 1.398352 2.393336 0.000000 16 C 7.382799 8.244587 2.428938 1.390307 2.768277 17 C 7.275769 7.363081 2.430807 2.773594 1.388100 18 C 7.850322 8.272352 2.809513 2.407323 2.403027 19 H 6.117984 7.565198 2.148287 1.084020 3.379152 20 H 5.881967 5.714397 2.150320 3.380866 1.085405 21 H 8.091885 9.125772 3.406888 2.147577 3.851375 22 H 7.913289 7.661197 3.407832 3.856555 2.145597 23 H 8.837972 9.166880 3.892498 3.389912 3.385559 24 H 3.003954 1.096425 6.512559 7.679220 6.567035 25 H 3.631552 1.089043 6.528180 7.625719 6.366977 26 C 1.527919 2.415558 6.896205 7.719056 7.415667 27 C 2.479802 1.522241 7.179643 8.090083 7.432773 28 H 6.762210 6.349568 6.257021 6.423770 5.954929 29 H 3.910837 2.428655 6.444605 7.276611 6.327262 30 H 3.944846 4.651198 2.519317 3.033202 2.958949 31 H 2.172806 3.390643 7.594638 8.280351 8.215501 32 H 2.151806 2.747905 7.281728 8.194184 7.792195 33 H 2.837427 2.171264 7.274399 8.060577 7.523018 34 H 1.092485 3.341557 5.382819 5.936383 6.124653 35 H 1.086217 3.415741 5.289380 6.042189 6.082178 36 H 5.920216 4.832032 7.177067 7.717547 6.883293 37 H 5.966100 6.255662 4.036205 3.981747 3.990325 38 H 3.434918 2.191730 8.199631 9.151089 8.397199 39 O 4.659595 5.193482 2.857310 4.090839 3.233074 40 H 5.584771 6.121702 3.059598 4.185217 3.370047 41 O 4.674682 6.356334 2.762954 3.108657 4.031480 42 H 4.336084 6.280236 3.649323 3.981442 4.897039 16 17 18 19 20 16 C 0.000000 17 C 2.401755 0.000000 18 C 1.388538 1.388622 0.000000 19 H 2.142884 3.857568 3.385921 0.000000 20 H 3.853621 2.138100 3.381315 4.281841 0.000000 21 H 1.083108 3.383837 2.145237 2.465585 4.936724 22 H 3.384987 1.082975 2.147228 4.940536 2.458104 23 H 2.147786 2.146901 1.082995 4.280293 4.274710 24 H 8.697780 7.729148 8.719285 7.938991 5.884755 25 H 8.433898 7.310961 8.291619 8.021325 5.723551 26 C 8.850536 8.585425 9.240079 7.643571 7.080939 27 C 9.076699 8.493272 9.257441 8.198004 6.990626 28 H 6.304008 5.825343 6.000958 6.956225 6.156507 29 H 7.904725 7.037386 7.792678 7.656682 5.951852 30 H 3.789450 3.730996 4.087542 3.406142 3.281294 31 H 9.406417 9.348305 9.893068 8.097912 7.973710 32 H 9.390323 9.039405 9.770133 8.113117 7.366679 33 H 8.949223 8.466020 9.132250 8.168260 7.185678 34 H 7.037271 7.196832 7.601666 5.751990 6.089749 35 H 7.312751 7.345122 7.886907 5.831568 5.902451 36 H 7.955439 7.146694 7.679638 8.197129 6.729162 37 H 3.891187 3.902111 3.846135 4.508254 4.514854 38 H 10.137347 9.459121 10.276130 9.268122 7.882715 39 O 5.233432 4.591522 5.440214 4.391508 2.840805 40 H 5.246027 4.619391 5.429194 4.500564 3.045989 41 O 4.483572 5.168424 5.353646 2.688078 4.362710 42 H 5.360320 6.073285 6.267825 3.445487 5.141073 21 22 23 24 25 21 H 0.000000 22 H 4.280734 0.000000 23 H 2.473478 2.475137 0.000000 24 H 9.620593 8.008297 9.651954 0.000000 25 H 9.343264 7.464677 9.109892 1.745269 0.000000 26 C 9.572910 9.128317 10.204141 2.675922 3.421949 27 C 9.858793 8.879663 10.150014 2.136314 2.221000 28 H 6.756133 5.937715 6.241019 7.341189 5.963511 29 H 8.687890 7.233041 8.501536 3.475163 1.979245 30 H 4.553776 4.463435 4.988890 5.299536 4.908803 31 H 10.043408 9.942035 10.840905 3.722907 4.313937 32 H 10.153326 9.564874 10.769633 2.551223 3.776484 33 H 9.668518 8.854542 9.964751 3.057240 2.563492 34 H 7.641994 7.898468 8.547657 3.931284 4.203749 35 H 8.005378 8.054431 8.920975 3.501599 4.446960 36 H 8.587557 7.205386 8.123615 5.859627 4.259157 37 H 4.363656 4.377968 4.288215 7.096162 6.186995 38 H 10.935158 9.787929 11.159721 2.470308 2.642617 39 O 6.177624 5.186827 6.487019 4.990533 5.678462 40 H 6.163246 5.191961 6.439311 5.868599 6.569816 41 O 5.074533 6.124693 6.402266 6.419924 7.056303 42 H 5.893284 7.016564 7.315405 6.293121 7.092403 26 27 28 29 30 26 C 0.000000 27 C 1.531993 0.000000 28 H 7.455260 6.749487 0.000000 29 H 3.935783 2.763398 4.257290 0.000000 30 H 5.278552 5.341683 4.261056 4.285399 0.000000 31 H 1.090214 2.189402 7.820757 4.511308 5.861104 32 H 1.092366 2.148143 8.392545 4.720387 5.963270 33 H 2.161232 1.094032 6.008207 2.241285 5.160804 34 H 2.191911 3.005536 6.242923 3.956005 3.606019 35 H 2.203072 3.398575 7.565936 4.922826 4.251356 36 H 6.133030 5.059735 2.478716 2.420237 4.917027 37 H 7.091816 6.833536 2.486033 4.925807 2.427833 38 H 2.179181 1.091047 7.556919 3.412724 6.409307 39 O 5.854061 6.284454 7.924473 6.449135 4.008939 40 H 6.779853 7.233602 8.600267 7.355274 4.700396 41 O 6.125160 6.969018 8.093398 7.284086 3.851764 42 H 5.713338 6.728741 8.540825 7.389470 4.330765 31 32 33 34 35 31 H 0.000000 32 H 1.757988 0.000000 33 H 2.454450 3.044409 0.000000 34 H 2.408610 3.038212 2.968832 0.000000 35 H 2.742006 2.385669 3.886133 1.747492 0.000000 36 H 6.507014 7.030934 4.268574 5.624361 6.912498 37 H 7.534265 7.937105 6.329891 5.416016 6.474666 38 H 2.615307 2.425026 1.760280 4.006483 4.241813 39 O 6.736193 5.814127 6.802194 5.151979 4.205443 40 H 7.649057 6.691010 7.761708 6.053488 5.063246 41 O 6.661762 6.288973 7.265385 4.695467 4.008365 42 H 6.164354 5.808463 7.075553 4.387131 3.522739 36 37 38 39 40 36 H 0.000000 37 H 4.281037 0.000000 38 H 5.637294 7.836301 0.000000 39 O 7.997591 6.194199 7.117305 0.000000 40 H 8.817418 6.754222 8.047273 0.960128 0.000000 41 O 8.582611 5.968319 7.937153 2.702282 2.920222 42 H 8.846528 6.532509 7.654572 3.150932 3.456014 41 42 41 O 0.000000 42 H 0.959532 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3777009 0.2059794 0.1504266 Leave Link 202 at Fri Mar 2 11:19:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2032.9699454084 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031026109 Hartrees. Nuclear repulsion after empirical dispersion term = 2032.9668427975 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3505 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 391.404 Ang**2 GePol: Cavity volume = 493.582 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151693043 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2032.9516734932 Hartrees. Leave Link 301 at Fri Mar 2 11:19:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44415 LenP2D= 95989. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 11:19:04 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:19:04 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000026 0.000028 -0.000016 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45834588306 Leave Link 401 at Fri Mar 2 11:19:12 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 3403 365. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-11 for 2049 2044. E= -1479.00066970782 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00066970782 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=1.51D-03 OVMax= 1.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 E= -1479.00070009087 Delta-E= -0.000030383052 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00070009087 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.100D+01 Coeff: -0.268D-02 0.100D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=2.46D-04 DE=-3.04D-05 OVMax= 6.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 1.07D+00 E= -1479.00070095463 Delta-E= -0.000000863757 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00070095463 IErMin= 3 ErrMin= 2.53D-05 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.539D+00 0.512D+00 Coeff: -0.513D-01 0.539D+00 0.512D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=1.61D-04 DE=-8.64D-07 OVMax= 2.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.12D+00 8.62D-01 E= -1479.00070207718 Delta-E= -0.000001122547 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00070207718 IErMin= 4 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.321D-01 0.165D+00 0.815D+00 Coeff: -0.126D-01 0.321D-01 0.165D+00 0.815D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=4.36D-05 DE=-1.12D-06 OVMax= 9.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.45D-07 CP: 1.00D+00 1.11D+00 9.80D-01 9.93D-01 E= -1479.00070213697 Delta-E= -0.000000059787 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00070213697 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-05-0.387D-01 0.830D-02 0.279D+00 0.752D+00 Coeff: -0.894D-05-0.387D-01 0.830D-02 0.279D+00 0.752D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.81D-05 DE=-5.98D-08 OVMax= 2.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.12D+00 1.01D+00 1.06D+00 9.43D-01 E= -1479.00070214308 Delta-E= -0.000000006116 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00070214308 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 5.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.190D-01-0.135D-01 0.365D-01 0.318D+00 0.677D+00 Coeff: 0.115D-02-0.190D-01-0.135D-01 0.365D-01 0.318D+00 0.677D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=7.58D-06 DE=-6.12D-09 OVMax= 7.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.12D+00 1.02D+00 1.08D+00 1.02D+00 CP: 8.71D-01 E= -1479.00070214392 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00070214392 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-11 BMatP= 8.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.167D-02-0.599D-02-0.213D-01 0.275D-01 0.245D+00 Coeff-Com: 0.756D+00 Coeff: 0.370D-03-0.167D-02-0.599D-02-0.213D-01 0.275D-01 0.245D+00 Coeff: 0.756D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.73D-06 DE=-8.40D-10 OVMax= 2.99D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.12D+00 1.02D+00 1.08D+00 1.04D+00 CP: 9.75D-01 9.05D-01 E= -1479.00070214405 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00070214405 IErMin= 8 ErrMin= 8.75D-08 ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 7.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04 0.148D-02-0.810D-03-0.126D-01-0.227D-01 0.203D-01 Coeff-Com: 0.284D+00 0.730D+00 Coeff: 0.217D-04 0.148D-02-0.810D-03-0.126D-01-0.227D-01 0.203D-01 Coeff: 0.284D+00 0.730D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=3.53D-07 DE=-1.29D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00070214 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0037 KE= 1.473619625186D+03 PE=-7.545357471277D+03 EE= 2.559785470454D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Fri Mar 2 11:35:09 2018, MaxMem= 3087007744 cpu: 11420.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:35:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45605175D+02 Leave Link 801 at Fri Mar 2 11:35:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:35:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:35:10 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:35:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:35:10 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44415 LenP2D= 95989. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 361 Leave Link 701 at Fri Mar 2 11:35:32 2018, MaxMem= 3087007744 cpu: 260.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:35:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 11:40:14 2018, MaxMem= 3087007744 cpu: 3377.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.12960177D+00-3.91504651D-01 7.73705147D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.005168948 0.000866319 -0.000639337 2 6 -0.000949041 -0.000027518 -0.000125583 3 6 -0.000678474 0.000252824 -0.000642792 4 6 -0.000515277 -0.000415231 0.000563381 5 6 0.000075272 0.000147870 -0.000686954 6 6 0.000165306 -0.000413082 0.000549419 7 6 0.000498912 -0.000148452 -0.000052921 8 8 0.001616874 0.000357829 0.000950326 9 14 0.002624599 0.000301721 0.000727588 10 1 -0.000044624 0.000086906 0.000022312 11 6 -0.001039569 0.000271539 -0.000647863 12 6 -0.001780154 0.000434443 -0.000213548 13 6 0.000852774 -0.000021463 0.000010406 14 6 0.000710256 -0.000151082 -0.000354577 15 6 0.000613960 0.000014654 0.000115918 16 6 0.000191726 -0.000103192 -0.000574911 17 6 0.000067446 0.000040824 -0.000104038 18 6 -0.000170298 0.000011103 -0.000486728 19 1 0.000084926 -0.000019122 -0.000037954 20 1 0.000067606 0.000000729 0.000035213 21 1 0.000005232 -0.000011690 -0.000068972 22 1 -0.000014982 0.000006530 0.000001685 23 1 -0.000050930 0.000005158 -0.000056440 24 1 -0.000161562 -0.000020943 -0.000049535 25 1 -0.000174780 0.000098529 -0.000055492 26 6 -0.000689756 -0.000095410 0.000506260 27 6 -0.001295916 0.000540215 0.000750672 28 1 0.000089815 -0.000014923 -0.000007654 29 1 -0.000080158 0.000052800 -0.000086773 30 1 -0.000070013 -0.000057420 0.000104942 31 1 -0.000046926 -0.000007766 0.000112120 32 1 0.000004499 -0.000065448 0.000028120 33 1 -0.000140176 0.000077908 0.000083176 34 1 -0.000162725 0.000019056 -0.000097710 35 1 -0.000023045 0.000042669 -0.000117454 36 1 0.000028605 0.000029945 -0.000101727 37 1 0.000038585 -0.000055278 0.000083725 38 1 -0.000089200 0.000036174 0.000101419 39 8 0.002096300 -0.000450951 -0.000011836 40 1 0.000174309 0.000024952 0.000013521 41 8 0.003102308 -0.001613026 0.000485058 42 1 0.000237242 -0.000028698 -0.000024460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168948 RMS 0.000750923 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 11:40:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 300 Point Number: 115 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.581109 -0.267151 -1.166903 2 6 1.656720 -0.439175 0.666712 3 6 2.882576 -0.520455 1.338064 4 6 0.495419 -0.493113 1.437476 5 6 2.936653 -0.629420 2.720856 6 6 0.549089 -0.583166 2.820317 7 6 1.769820 -0.648165 3.470632 8 8 -0.306573 -0.415051 -1.193244 9 14 -1.695873 0.376082 -1.350605 10 1 1.292052 1.017952 -1.634227 11 6 1.583872 -1.858458 -2.111383 12 6 3.425599 -0.058778 -1.556157 13 6 -2.443465 0.934002 0.273500 14 6 -3.424187 0.200299 0.947753 15 6 -1.954572 2.088491 0.892795 16 6 -3.885170 0.594878 2.198655 17 6 -2.409706 2.489122 2.141462 18 6 -3.373721 1.737213 2.799929 19 1 -3.831123 -0.692134 0.486162 20 1 -1.195239 2.680915 0.392246 21 1 -4.643810 0.010960 2.705240 22 1 -2.010302 3.384189 2.602077 23 1 -3.728134 2.043816 3.776281 24 1 3.426322 0.480232 -2.510943 25 1 3.975756 0.569110 -0.856801 26 6 2.973903 -2.152146 -2.673609 27 6 4.008013 -1.445361 -1.791525 28 1 1.814495 -0.718579 4.550071 29 1 3.816821 -0.503133 0.799232 30 1 -0.465450 -0.467582 0.959049 31 1 3.152736 -3.225779 -2.736032 32 1 3.045164 -1.751296 -3.687268 33 1 4.121929 -1.990201 -0.849676 34 1 1.264910 -2.601459 -1.376716 35 1 0.805548 -1.814415 -2.867782 36 1 3.899988 -0.692046 3.210651 37 1 -0.376690 -0.602084 3.381527 38 1 4.986852 -1.419885 -2.272784 39 8 -1.403313 1.714092 -2.270859 40 1 -2.163380 2.267314 -2.466021 41 8 -2.895960 -0.525460 -2.028486 42 1 -2.649778 -1.144963 -2.718640 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.81555 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. Point Number116 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 11:40:14 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.576253 -0.266329 -1.167488 2 6 0 1.654416 -0.439241 0.666413 3 6 0 2.880934 -0.519810 1.336502 4 6 0 0.494171 -0.494154 1.438854 5 6 0 2.936851 -0.629041 2.719185 6 6 0 0.549505 -0.584207 2.821658 7 6 0 1.771051 -0.648539 3.470504 8 8 0 -0.303681 -0.414462 -1.191484 9 14 0 -1.693150 0.376402 -1.349850 10 1 0 1.290711 1.020447 -1.633543 11 6 0 1.581319 -1.857766 -2.112956 12 6 0 3.421248 -0.057698 -1.556699 13 6 0 -2.441389 0.933976 0.273512 14 6 0 -3.422446 0.199941 0.946872 15 6 0 -1.953069 2.088539 0.893077 16 6 0 -3.884696 0.594624 2.197239 17 6 0 -2.409537 2.489224 2.141211 18 6 0 -3.374136 1.737237 2.798732 19 1 0 -3.828639 -0.692688 0.485025 20 1 0 -1.193248 2.680961 0.393268 21 1 0 -4.643653 0.010606 2.703217 22 1 0 -2.010732 3.384384 2.602143 23 1 0 -3.729632 2.043966 3.774647 24 1 0 3.421581 0.479663 -2.512467 25 1 0 3.970710 0.572050 -0.858409 26 6 0 2.972194 -2.152379 -2.672356 27 6 0 4.004831 -1.444030 -1.789700 28 1 0 1.817131 -0.719033 4.549880 29 1 0 3.814541 -0.501542 0.796679 30 1 0 -0.467530 -0.469299 0.962086 31 1 0 3.151358 -3.226083 -2.732725 32 1 0 3.045270 -1.753201 -3.686540 33 1 0 4.117833 -1.987913 -0.847197 34 1 0 1.260065 -2.600965 -1.379486 35 1 0 0.804786 -1.813099 -2.871277 36 1 0 3.900872 -0.691138 3.207704 37 1 0 -0.375585 -0.603750 3.383994 38 1 0 4.984244 -1.418834 -2.269843 39 8 0 -1.399422 1.713255 -2.270884 40 1 0 -2.158339 2.268186 -2.465656 41 8 0 -2.890291 -0.528420 -2.027628 42 1 0 -2.642826 -1.145837 -2.719196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843692 0.000000 3 C 2.834856 1.399949 0.000000 4 C 2.831223 1.394936 2.389094 0.000000 5 C 4.133886 2.427867 1.388118 2.761182 0.000000 6 C 4.131409 2.426298 2.765031 1.386837 2.389965 7 C 4.657789 2.814309 2.408812 2.404550 1.387065 8 O 1.885914 2.699358 4.067380 2.749836 5.083347 9 Si 3.336968 3.992090 5.379770 3.649536 6.245388 10 H 1.398046 2.748230 3.704371 3.516833 4.937289 11 C 1.851110 3.121289 3.921464 3.956853 5.166896 12 C 1.897108 2.865223 2.979279 4.210892 4.340997 13 C 4.433808 4.337708 5.618768 3.466279 6.111448 14 C 5.447469 5.124620 6.356292 4.007955 6.653493 15 C 4.716719 4.410782 5.510689 3.599605 5.884830 16 C 6.471830 5.839012 6.910613 4.575485 6.950056 17 C 5.867459 5.221747 6.139293 4.222010 6.216228 18 C 6.652182 5.879641 6.808691 4.668209 6.740487 19 H 5.667931 5.491906 6.765595 4.431241 7.125124 20 H 4.335045 4.233139 5.266269 3.744595 5.781325 21 H 7.331185 6.634501 7.666071 5.315132 7.607460 22 H 6.356437 5.639191 6.385372 4.761391 6.371802 23 H 7.610163 6.694431 7.497805 5.453302 7.259543 24 H 2.402230 3.751338 4.013205 5.013082 5.369765 25 H 2.555745 2.951781 2.682798 4.301224 3.912884 26 C 2.787555 3.977281 4.329498 5.078618 5.602725 27 C 2.769859 3.544932 3.448256 4.863184 4.704767 28 H 5.740318 3.896931 3.390747 3.388107 2.147863 29 H 2.987174 2.164946 1.078595 3.381908 2.117222 30 H 2.958603 2.142657 3.369710 1.073683 3.834413 31 H 3.700144 4.643432 4.894451 5.650323 6.042678 32 H 3.273290 4.754910 5.174863 5.861994 6.504522 33 H 3.086433 3.279913 2.907540 4.537430 3.995039 34 H 2.365469 3.002376 3.786160 3.601151 4.847597 35 H 2.427047 3.889037 4.867072 4.518111 6.099259 36 H 4.972587 3.401202 2.137995 3.843597 1.082517 37 H 4.963820 3.396058 3.847620 2.133555 3.378586 38 H 3.762693 4.546313 4.270583 5.896628 5.450320 39 O 3.740438 4.752566 6.026712 4.713863 7.013587 40 H 4.696401 5.628243 6.900985 5.469144 7.825437 41 O 4.556155 5.283954 6.680155 4.844818 7.516511 42 H 4.580607 5.516150 6.881317 5.249269 7.808705 6 7 8 9 10 6 C 0.000000 7 C 1.384672 0.000000 8 O 4.106342 5.108173 0.000000 9 Si 4.832571 6.023870 1.606603 0.000000 10 H 4.793028 5.391432 2.190084 3.065730 0.000000 11 C 5.199712 5.716052 2.546657 4.036829 2.932302 12 C 5.262522 5.324004 3.759755 5.136954 2.389035 13 C 4.212288 5.519943 2.921351 1.872445 4.192005 14 C 4.461626 5.836185 3.831025 2.880370 5.435588 15 C 4.138342 5.291862 3.651149 2.833671 4.248145 16 C 4.630516 5.929092 5.032432 4.175205 6.452988 17 C 4.320291 5.393505 4.896211 4.143034 5.486156 18 C 4.559012 5.711056 5.475338 4.678495 6.474539 19 H 4.963846 6.345989 3.913237 3.011650 5.799217 20 H 4.426690 5.416828 3.589487 2.932466 3.610447 21 H 5.228453 6.493969 5.846771 5.026592 7.419161 22 H 4.727866 5.596464 5.633548 4.976652 5.867603 23 H 5.111409 6.131852 6.514865 5.760946 7.449830 24 H 6.150897 6.308172 4.052411 5.246219 2.367606 25 H 5.156012 5.006778 4.399382 5.688506 2.825648 26 C 6.205866 6.437314 3.993081 5.468930 3.738093 27 C 5.826079 5.769950 4.470027 5.997869 3.669397 28 H 2.147511 1.082656 6.128120 6.951896 6.444969 29 H 3.842895 3.368502 4.573852 5.976038 3.819966 30 H 2.122633 3.366829 2.160490 2.749982 3.471030 31 H 6.678347 6.857771 4.713590 6.193505 4.764790 32 H 7.067675 7.353040 4.385544 5.696311 3.871227 33 H 5.306963 5.093511 4.705748 6.293661 4.202522 34 H 4.714002 5.253140 2.694706 4.193695 3.630442 35 H 5.829653 6.519820 2.450834 3.653538 3.130031 36 H 3.375223 2.146396 6.091606 7.294108 5.760220 37 H 1.082772 2.148846 4.579955 5.010584 5.530844 38 H 6.803447 6.623409 5.489423 6.975446 4.471818 39 O 5.916978 6.970905 2.625440 1.649775 2.850088 40 H 6.589708 7.693204 3.501410 2.245054 3.761012 41 O 5.945660 7.209161 2.720786 1.646583 4.476055 42 H 6.419304 7.618531 2.887978 2.257035 4.619972 11 12 13 14 15 11 C 0.000000 12 C 2.633440 0.000000 13 C 5.447130 6.221222 0.000000 14 C 6.215655 7.291803 1.398104 0.000000 15 C 6.091096 6.284188 1.398332 2.393484 0.000000 16 C 7.380333 8.239806 2.428791 1.390277 2.768358 17 C 7.274695 7.359307 2.430661 2.773670 1.388074 18 C 7.848902 8.268544 2.809267 2.407280 2.402991 19 H 6.113474 7.558619 2.148311 1.084012 3.379274 20 H 5.880427 5.709309 2.150385 3.381015 1.085403 21 H 8.089290 9.121085 3.406765 2.147544 3.851449 22 H 7.912972 7.658349 3.407711 3.856623 2.145565 23 H 8.837057 9.163806 3.892248 3.389853 3.385500 24 H 3.001624 1.096472 6.507111 7.673719 6.563008 25 H 3.631402 1.089082 6.521291 7.619465 6.360707 26 C 1.527828 2.415373 6.892793 7.715157 7.413225 27 C 2.479734 1.522096 7.173946 8.084300 7.427847 28 H 6.763557 6.348296 6.257376 6.424900 5.955592 29 H 3.910575 2.426945 6.439804 7.272456 6.323222 30 H 3.947341 4.651483 2.517823 3.029793 2.958737 31 H 2.172885 3.390360 7.590940 8.275988 8.212601 32 H 2.151803 2.748147 7.280546 8.192351 7.791999 33 H 2.837778 2.171256 7.267518 8.053645 7.516772 34 H 1.092487 3.342203 5.378566 5.931520 6.122109 35 H 1.086301 3.414004 5.289023 6.041530 6.082673 36 H 5.920369 4.830199 7.174590 7.715981 6.881332 37 H 5.968122 6.254963 4.038223 3.983572 3.992686 38 H 3.434701 2.191853 8.194168 9.145497 8.392380 39 O 4.654240 5.185094 2.857782 4.091051 3.233885 40 H 5.579688 6.112915 3.059947 4.185803 3.369792 41 O 4.665805 6.346565 2.763215 3.108270 4.032044 42 H 4.326404 6.269645 3.649999 3.982333 4.897496 16 17 18 19 20 16 C 0.000000 17 C 2.401821 0.000000 18 C 1.388535 1.388622 0.000000 19 H 2.142894 3.857638 3.385904 0.000000 20 H 3.853700 2.138089 3.381293 4.281964 0.000000 21 H 1.083100 3.383884 2.145239 2.465613 4.936796 22 H 3.385033 1.082966 2.147234 4.940597 2.458091 23 H 2.147755 2.146862 1.082992 4.280268 4.274661 24 H 8.693459 7.726383 8.716197 7.932532 5.880957 25 H 8.428813 7.306218 8.287285 8.014626 5.716701 26 C 8.847368 8.583585 9.237847 7.638789 7.078852 27 C 9.071738 8.489209 9.253287 8.191590 6.985766 28 H 6.306460 5.827462 6.004085 6.956900 6.156278 29 H 7.901987 7.035026 7.790856 7.651920 5.947186 30 H 3.786101 3.730226 4.085392 3.402139 3.282433 31 H 9.402574 9.345776 9.890078 8.092736 7.971236 32 H 9.389120 9.039678 9.769887 8.110319 7.366931 33 H 8.943073 8.460609 9.126837 8.160812 7.179466 34 H 7.033727 7.195228 7.599561 5.745680 6.087705 35 H 7.312881 7.346216 7.887793 5.829984 5.903048 36 H 7.955456 7.146563 7.680495 8.195019 6.726229 37 H 3.893371 3.904863 3.848904 4.509491 4.516895 38 H 10.132469 9.455068 10.271989 9.261938 7.877937 39 O 5.233741 4.592281 5.440687 4.391434 2.841948 40 H 5.246305 4.619003 5.428983 4.501466 3.045527 41 O 4.483255 5.168803 5.353602 2.687174 4.363579 42 H 5.361229 6.073849 6.268529 3.446524 5.141312 21 22 23 24 25 21 H 0.000000 22 H 4.280755 0.000000 23 H 2.473449 2.475096 0.000000 24 H 9.616204 8.006664 9.649596 0.000000 25 H 9.338503 7.460717 9.106427 1.745276 0.000000 26 C 9.569557 9.127193 10.202335 2.674913 3.421980 27 C 9.853859 8.876310 10.146428 2.136158 2.221046 28 H 6.759013 5.940054 6.245137 7.340836 5.962749 29 H 8.685519 7.231455 8.500733 3.473849 1.978964 30 H 4.549929 4.463422 4.986814 5.300777 4.908827 31 H 10.039314 9.940135 10.838235 3.722108 4.313955 32 H 10.151825 9.565850 10.769730 2.550635 3.776448 33 H 9.662461 8.849794 9.959930 3.057258 2.564212 34 H 7.638236 7.897841 8.546201 3.930148 4.205608 35 H 8.005396 8.056011 8.922231 3.497588 4.445633 36 H 8.588123 7.205807 8.125689 5.858400 4.258379 37 H 4.365466 4.380663 4.290996 7.096514 6.186337 38 H 10.930280 9.784521 11.156096 2.470845 2.642540 39 O 6.177842 5.187752 6.487503 4.982186 5.668840 40 H 6.163660 5.191366 6.438992 5.859736 6.559372 41 O 5.074024 6.125230 6.402192 6.410228 7.046378 42 H 5.894339 7.017057 7.316145 6.281880 7.081845 26 27 28 29 30 26 C 0.000000 27 C 1.532050 0.000000 28 H 7.453143 6.745511 0.000000 29 H 3.933067 2.759320 4.257167 0.000000 30 H 5.279548 5.340827 4.260787 4.285386 0.000000 31 H 1.090223 2.189389 7.816763 4.507729 5.860703 32 H 1.092361 2.148103 8.391450 4.717804 5.966397 33 H 2.161190 1.094024 6.002644 2.236876 5.158027 34 H 2.191832 3.006744 6.245748 3.958360 3.607151 35 H 2.202802 3.397986 7.569372 4.922673 4.256672 36 H 6.129663 5.054869 2.478748 2.420009 4.916802 37 H 7.091210 6.830902 2.486078 4.925628 2.427379 38 H 2.179094 1.091065 7.551751 3.407812 6.408496 39 O 5.849387 6.277415 7.923702 6.442102 4.010494 40 H 6.775432 7.226488 8.599162 7.347756 4.701285 41 O 6.117324 6.959717 8.090720 7.275452 3.848591 42 H 5.704715 6.718945 8.538901 7.380656 4.329140 31 32 33 34 35 31 H 0.000000 32 H 1.757953 0.000000 33 H 2.454048 3.044232 0.000000 34 H 2.408115 3.037789 2.970858 0.000000 35 H 2.742649 2.384955 3.886353 1.747413 0.000000 36 H 6.502031 7.027847 4.262737 5.627042 6.913650 37 H 7.531946 7.938258 6.325322 5.418022 6.479523 38 H 2.615316 2.424552 1.760238 4.007452 4.240877 39 O 6.732010 5.811686 6.794530 5.145868 4.201688 40 H 7.645338 6.688771 7.753974 6.047634 5.059795 41 O 6.654027 6.283547 7.255159 4.684121 4.001967 42 H 6.156313 5.801645 7.065408 4.375475 3.514882 36 37 38 39 40 36 H 0.000000 37 H 4.280981 0.000000 38 H 5.630875 7.833135 0.000000 39 O 7.993069 6.196321 7.110638 0.000000 40 H 8.812414 6.756081 8.040457 0.960124 0.000000 41 O 8.576425 5.967836 7.928418 2.703142 2.923804 42 H 8.840525 6.533235 7.645172 3.149833 3.457537 41 42 41 O 0.000000 42 H 0.959535 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3778647 0.2062214 0.1505912 Leave Link 202 at Fri Mar 2 11:40:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2033.7110702010 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031037866 Hartrees. Nuclear repulsion after empirical dispersion term = 2033.7079664145 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3503 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 391.305 Ang**2 GePol: Cavity volume = 493.441 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151650807 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2033.6928013338 Hartrees. Leave Link 301 at Fri Mar 2 11:40:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44422 LenP2D= 96006. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 11:40:18 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 11:40:19 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000027 0.000028 -0.000015 Rot= 1.000000 0.000005 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45839803822 Leave Link 401 at Fri Mar 2 11:40:27 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1940 951. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-11 for 2047 2042. E= -1479.00089052537 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00089052537 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.46D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 E= -1479.00092032924 Delta-E= -0.000029803868 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00092032924 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.100D+01 Coeff: -0.436D-02 0.100D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=2.37D-04 DE=-2.98D-05 OVMax= 5.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.07D+00 E= -1479.00092117640 Delta-E= -0.000000847159 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00092117640 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.539D+00 0.512D+00 Coeff: -0.515D-01 0.539D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.58D-04 DE=-8.47D-07 OVMax= 2.45D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.12D+00 8.58D-01 E= -1479.00092226185 Delta-E= -0.000001085446 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00092226185 IErMin= 4 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-01 0.307D-01 0.164D+00 0.818D+00 Coeff: -0.124D-01 0.307D-01 0.164D+00 0.818D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=4.21D-05 DE=-1.09D-06 OVMax= 9.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 1.00D+00 1.11D+00 9.75D-01 9.94D-01 E= -1479.00092231931 Delta-E= -0.000000057467 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00092231931 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.387D-01 0.856D-02 0.281D+00 0.749D+00 Coeff: 0.250D-04-0.387D-01 0.856D-02 0.281D+00 0.749D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.76D-05 DE=-5.75D-08 OVMax= 2.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.12D+00 1.01D+00 1.06D+00 9.41D-01 E= -1479.00092232495 Delta-E= -0.000000005636 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00092232495 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.189D-01-0.133D-01 0.373D-01 0.317D+00 0.676D+00 Coeff: 0.115D-02-0.189D-01-0.133D-01 0.373D-01 0.317D+00 0.676D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=7.46D-06 DE=-5.64D-09 OVMax= 7.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.12D+00 1.02D+00 1.08D+00 1.01D+00 CP: 8.67D-01 E= -1479.00092232566 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00092232566 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 8.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-03-0.159D-02-0.589D-02-0.214D-01 0.270D-01 0.243D+00 Coeff-Com: 0.758D+00 Coeff: 0.362D-03-0.159D-02-0.589D-02-0.214D-01 0.270D-01 0.243D+00 Coeff: 0.758D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.70D-06 DE=-7.07D-10 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.12D+00 1.02D+00 1.08D+00 1.04D+00 CP: 9.71D-01 9.06D-01 E= -1479.00092232585 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00092232585 IErMin= 8 ErrMin= 8.43D-08 ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-12 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-04 0.149D-02-0.797D-03-0.127D-01-0.229D-01 0.192D-01 Coeff-Com: 0.284D+00 0.731D+00 Coeff: 0.188D-04 0.149D-02-0.797D-03-0.127D-01-0.229D-01 0.192D-01 Coeff: 0.284D+00 0.731D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.62D-09 MaxDP=3.39D-07 DE=-1.96D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1479.00092233 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0036 KE= 1.473624250618D+03 PE=-7.546830681014D+03 EE= 2.560512706736D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Fri Mar 2 11:56:26 2018, MaxMem= 3087007744 cpu: 11451.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 11:56:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45720571D+02 Leave Link 801 at Fri Mar 2 11:56:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 11:56:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 11:56:27 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 11:56:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 11:56:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44422 LenP2D= 96006. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 11:56:49 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 11:56:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:01:31 2018, MaxMem= 3087007744 cpu: 3371.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.09307603D+00-3.79931468D-01 7.75573298D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004883326 0.000836284 -0.000570477 2 6 -0.000901792 -0.000025605 -0.000111614 3 6 -0.000641503 0.000265502 -0.000611766 4 6 -0.000487799 -0.000421061 0.000543835 5 6 0.000084201 0.000157344 -0.000656735 6 6 0.000169575 -0.000423309 0.000529450 7 6 0.000491492 -0.000151718 -0.000050508 8 8 0.001459092 0.000276508 0.000933290 9 14 0.002474768 0.000295691 0.000683124 10 1 -0.000048214 0.000082030 0.000022983 11 6 -0.001016541 0.000277463 -0.000617618 12 6 -0.001714052 0.000435967 -0.000223726 13 6 0.000815521 -0.000000082 -0.000000213 14 6 0.000687982 -0.000136571 -0.000353174 15 6 0.000594613 0.000025195 0.000111384 16 6 0.000189940 -0.000101421 -0.000563199 17 6 0.000068247 0.000040586 -0.000097948 18 6 -0.000163657 0.000008724 -0.000474902 19 1 0.000082346 -0.000017394 -0.000038141 20 1 0.000065333 0.000001778 0.000034208 21 1 0.000005714 -0.000011845 -0.000067377 22 1 -0.000014206 0.000006041 0.000002489 23 1 -0.000049338 0.000004474 -0.000054949 24 1 -0.000156857 -0.000019633 -0.000049272 25 1 -0.000167576 0.000096371 -0.000056007 26 6 -0.000684500 -0.000093580 0.000497616 27 6 -0.001262599 0.000530164 0.000716433 28 1 0.000087341 -0.000015465 -0.000007450 29 1 -0.000076427 0.000054816 -0.000082708 30 1 -0.000066098 -0.000058175 0.000100132 31 1 -0.000047451 -0.000007324 0.000110908 32 1 0.000002826 -0.000065243 0.000027711 33 1 -0.000136232 0.000077057 0.000079834 34 1 -0.000159792 0.000020034 -0.000095528 35 1 -0.000022698 0.000046173 -0.000112093 36 1 0.000028386 0.000031372 -0.000097420 37 1 0.000038248 -0.000056786 0.000080559 38 1 -0.000087245 0.000034923 0.000096971 39 8 0.002062608 -0.000439818 -0.000016001 40 1 0.000174340 0.000026704 0.000013510 41 8 0.002972187 -0.001548891 0.000443779 42 1 0.000233146 -0.000037282 -0.000019393 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883326 RMS 0.000715766 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:01:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 300 Point Number: 116 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.576253 -0.266329 -1.167488 2 6 1.654416 -0.439241 0.666413 3 6 2.880934 -0.519810 1.336502 4 6 0.494171 -0.494154 1.438854 5 6 2.936851 -0.629041 2.719185 6 6 0.549505 -0.584207 2.821658 7 6 1.771051 -0.648539 3.470504 8 8 -0.303681 -0.414462 -1.191484 9 14 -1.693150 0.376402 -1.349850 10 1 1.290711 1.020447 -1.633543 11 6 1.581319 -1.857766 -2.112956 12 6 3.421248 -0.057698 -1.556699 13 6 -2.441389 0.933976 0.273512 14 6 -3.422446 0.199941 0.946872 15 6 -1.953069 2.088539 0.893077 16 6 -3.884696 0.594624 2.197239 17 6 -2.409537 2.489224 2.141211 18 6 -3.374136 1.737237 2.798732 19 1 -3.828639 -0.692688 0.485025 20 1 -1.193248 2.680961 0.393268 21 1 -4.643653 0.010606 2.703217 22 1 -2.010732 3.384384 2.602143 23 1 -3.729632 2.043966 3.774647 24 1 3.421581 0.479663 -2.512467 25 1 3.970710 0.572050 -0.858409 26 6 2.972194 -2.152379 -2.672356 27 6 4.004831 -1.444030 -1.789700 28 1 1.817131 -0.719033 4.549880 29 1 3.814541 -0.501542 0.796679 30 1 -0.467530 -0.469299 0.962086 31 1 3.151358 -3.226083 -2.732725 32 1 3.045270 -1.753201 -3.686540 33 1 4.117833 -1.987913 -0.847197 34 1 1.260065 -2.600965 -1.379486 35 1 0.804786 -1.813099 -2.871277 36 1 3.900872 -0.691138 3.207704 37 1 -0.375585 -0.603750 3.383994 38 1 4.984244 -1.418834 -2.269843 39 8 -1.399422 1.713255 -2.270884 40 1 -2.158339 2.268186 -2.465656 41 8 -2.890291 -0.528420 -2.027628 42 1 -2.642826 -1.145837 -2.719196 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 12.92706 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. Point Number117 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:01:31 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.571471 -0.265501 -1.168029 2 6 0 1.652134 -0.439306 0.666138 3 6 0 2.879316 -0.519104 1.334953 4 6 0 0.492942 -0.495256 1.440242 5 6 0 2.937082 -0.628620 2.717520 6 6 0 0.549951 -0.585321 2.823006 7 6 0 1.772317 -0.648939 3.470378 8 8 0 -0.300968 -0.414006 -1.189679 9 14 0 -1.690474 0.376729 -1.349112 10 1 0 1.289207 1.022883 -1.632802 11 6 0 1.578716 -1.857026 -2.114520 12 6 0 3.416881 -0.056568 -1.557290 13 6 0 -2.439319 0.934005 0.273496 14 6 0 -3.420689 0.199606 0.945955 15 6 0 -1.951551 2.088617 0.893359 16 6 0 -3.884206 0.594363 2.195793 17 6 0 -2.409358 2.489329 2.140966 18 6 0 -3.374552 1.737255 2.797514 19 1 0 -3.826129 -0.693213 0.483832 20 1 0 -1.191241 2.681043 0.394303 21 1 0 -4.643475 0.010232 2.701155 22 1 0 -2.011157 3.384573 2.602237 23 1 0 -3.731146 2.044101 3.772989 24 1 0 3.416777 0.479112 -2.514053 25 1 0 3.965664 0.575053 -0.860100 26 6 0 2.970426 -2.152616 -2.671071 27 6 0 4.001597 -1.442668 -1.787885 28 1 0 1.819807 -0.719525 4.549686 29 1 0 3.812282 -0.499816 0.794136 30 1 0 -0.469580 -0.471117 0.965109 31 1 0 3.149907 -3.226393 -2.729310 32 1 0 3.045331 -1.755180 -3.685799 33 1 0 4.113681 -1.985553 -0.844708 34 1 0 1.255093 -2.600430 -1.382300 35 1 0 0.803994 -1.811618 -2.874767 36 1 0 3.901789 -0.690145 3.204761 37 1 0 -0.374443 -0.605538 3.386472 38 1 0 4.981583 -1.417775 -2.266911 39 8 0 -1.395424 1.712402 -2.270917 40 1 0 -2.153098 2.269164 -2.465284 41 8 0 -2.884629 -0.531387 -2.026819 42 1 0 -2.635730 -1.146940 -2.719537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844149 0.000000 3 C 2.835436 1.399878 0.000000 4 C 2.831800 1.395025 2.388815 0.000000 5 C 4.134518 2.427983 1.388100 2.760987 0.000000 6 C 4.132088 2.426563 2.764892 1.386866 2.389853 7 C 4.658560 2.814632 2.408805 2.404552 1.387042 8 O 1.878444 2.694310 4.061899 2.748341 5.079097 9 Si 3.329496 3.987502 5.374915 3.648034 6.241995 10 H 1.398434 2.748606 3.703207 3.518860 4.936421 11 C 1.851715 3.122080 3.921794 3.958492 5.167471 12 C 1.897555 2.864341 2.977917 4.210352 4.339522 13 C 4.427556 4.333606 5.614811 3.464424 6.109071 14 C 5.441224 5.120551 6.352789 4.005453 6.651741 15 C 4.711994 4.407786 5.507494 3.598753 5.882999 16 C 6.466767 5.836041 6.908407 4.573570 6.949666 17 C 5.863919 5.219937 6.137622 4.221623 6.215983 18 C 6.648287 5.877734 6.807431 4.667312 6.740957 19 H 5.660890 5.487174 6.761488 4.428124 7.122820 20 H 4.330772 4.230278 5.262622 3.744239 5.778776 21 H 7.326129 6.631596 7.664143 5.313021 7.607446 22 H 6.353989 5.638283 6.384468 4.761703 6.372133 23 H 7.606949 6.693246 7.497483 5.452793 7.261041 24 H 2.402370 3.751142 4.012499 5.013447 5.369035 25 H 2.556073 2.951397 2.682460 4.300806 3.912311 26 C 2.788801 3.976215 4.327227 5.078155 5.600052 27 C 2.770461 3.542448 3.444504 4.860973 4.700483 28 H 5.741087 3.897254 3.390758 3.388143 2.147883 29 H 2.987679 2.164782 1.078555 3.381641 2.117067 30 H 2.959468 2.142911 3.369598 1.073677 3.834201 31 H 3.700803 4.641147 4.890897 5.648340 6.038351 32 H 3.275755 4.755195 5.173336 5.863310 6.502565 33 H 3.086413 3.276088 2.902595 4.533403 3.989376 34 H 2.365988 3.004031 3.788600 3.602690 4.850325 35 H 2.427437 3.891091 4.868193 4.522042 6.101084 36 H 4.973127 3.401246 2.137963 3.843403 1.082519 37 H 4.964443 3.396302 3.847486 2.133619 3.378495 38 H 3.763527 4.543722 4.266212 5.894228 5.444934 39 O 3.732417 4.748026 6.021240 4.713001 7.009672 40 H 4.688264 5.623291 6.895030 5.467785 7.821032 41 O 4.545883 5.276620 6.672686 4.840434 7.510695 42 H 4.569973 5.509022 6.873777 5.245669 7.802979 6 7 8 9 10 6 C 0.000000 7 C 1.384672 0.000000 8 O 4.105490 5.105862 0.000000 9 Si 4.832350 6.022491 1.606676 0.000000 10 H 4.794480 5.391736 2.188530 3.062106 0.000000 11 C 5.201418 5.717345 2.543787 4.032755 2.934236 12 C 5.261736 5.322869 3.753039 5.129928 2.387030 13 C 4.212373 5.519388 2.920712 1.871946 4.188529 14 C 4.461548 5.836099 3.830157 2.879643 5.432392 15 C 4.138961 5.291733 3.650561 2.833266 4.244973 16 C 4.631069 5.930145 5.031682 4.174467 6.450269 17 C 4.321593 5.394671 4.895698 4.142525 5.483719 18 C 4.560344 5.712874 5.474720 4.677784 6.472147 19 H 4.963210 6.345393 3.912206 3.010894 5.795842 20 H 4.427130 5.416058 3.588999 2.932336 3.607114 21 H 5.228881 6.495275 5.846018 5.025852 7.416559 22 H 4.729490 5.597996 5.633167 4.976256 5.865624 23 H 5.113132 6.134504 6.514329 5.760242 7.447778 24 H 6.151090 6.307944 4.046388 5.239426 2.366188 25 H 5.155467 5.006193 4.392153 5.680701 2.821532 26 C 6.204836 6.435363 3.989900 5.465268 3.740092 27 C 5.823162 5.766196 4.464086 5.991861 3.668794 28 H 2.147550 1.082656 6.126283 6.951235 6.445206 29 H 3.842711 3.368377 4.567462 5.970106 3.817662 30 H 2.122326 3.366615 2.162129 2.750462 3.474839 31 H 6.675571 6.853988 4.710470 6.190051 4.766643 32 H 7.068241 7.352224 4.384870 5.694998 3.875100 33 H 5.302165 5.088073 4.698712 6.286734 4.201122 34 H 4.716194 5.255884 2.690516 4.188191 3.632122 35 H 5.833777 6.523061 2.452301 3.652240 3.132459 36 H 3.375136 2.146369 6.086914 7.290362 5.758651 37 H 1.082778 2.148838 4.580747 5.012239 5.532865 38 H 6.799970 6.618684 5.483915 6.969860 4.471302 39 O 5.917099 6.969432 2.624600 1.649486 2.844270 40 H 6.589429 7.691312 3.500993 2.245255 3.754425 41 O 5.943068 7.205563 2.718435 1.646198 4.471232 42 H 6.417457 7.615375 2.885961 2.256799 4.614570 11 12 13 14 15 11 C 0.000000 12 C 2.632681 0.000000 13 C 5.443995 6.215150 0.000000 14 C 6.212108 7.285892 1.398080 0.000000 15 C 6.089189 6.279137 1.398312 2.393636 0.000000 16 C 7.377779 8.234999 2.428638 1.390244 2.768444 17 C 7.273562 7.355525 2.430509 2.773747 1.388049 18 C 7.847408 8.264726 2.809011 2.407232 2.402956 19 H 6.108866 7.551999 2.148330 1.084004 3.379398 20 H 5.878854 5.704210 2.150450 3.381166 1.085402 21 H 8.086596 9.116367 3.406639 2.147509 3.851527 22 H 7.912607 7.655502 3.407586 3.856691 2.145535 23 H 8.836073 9.160730 3.891989 3.389789 3.385440 24 H 2.999273 1.096517 6.501632 7.668162 6.558956 25 H 3.631267 1.089120 6.514422 7.613212 6.354442 26 C 1.527737 2.415211 6.889343 7.711172 7.410741 27 C 2.479665 1.521952 7.168212 8.078445 7.422871 28 H 6.764886 6.347072 6.257805 6.426078 5.956302 29 H 3.910385 2.425286 6.435016 7.268295 6.319146 30 H 3.949731 4.651766 2.516460 3.026430 2.958653 31 H 2.172964 3.390089 7.587174 8.271503 8.209625 32 H 2.151802 2.748433 7.279363 8.190467 7.791810 33 H 2.838132 2.171241 7.260579 8.046622 7.510445 34 H 1.092486 3.342930 5.374251 5.926542 6.119506 35 H 1.086384 3.412202 5.288580 6.040768 6.083061 36 H 5.920560 4.828425 7.172157 7.714437 6.879367 37 H 5.970090 6.254302 4.040362 3.985473 3.995166 38 H 3.434483 2.191972 8.188671 9.139836 8.387517 39 O 4.648741 5.176563 2.858261 4.091272 3.234726 40 H 5.574488 6.103945 3.060308 4.186455 3.369525 41 O 4.656872 6.336793 2.763535 3.107909 4.032679 42 H 4.316459 6.258900 3.650638 3.983112 4.897954 16 17 18 19 20 16 C 0.000000 17 C 2.401890 0.000000 18 C 1.388531 1.388622 0.000000 19 H 2.142903 3.857707 3.385886 0.000000 20 H 3.853785 2.138082 3.381273 4.282085 0.000000 21 H 1.083092 3.383934 2.145241 2.465646 4.936873 22 H 3.385081 1.082957 2.147239 4.940658 2.458087 23 H 2.147723 2.146823 1.082988 4.280240 4.274614 24 H 8.689090 7.723602 8.713084 7.925992 5.877147 25 H 8.423735 7.301490 8.282973 8.007915 5.709850 26 C 8.844107 8.581691 9.235544 7.633900 7.076740 27 C 9.066701 8.485094 9.249074 8.185089 6.980867 28 H 6.308952 5.829624 6.007266 6.957618 6.156093 29 H 7.899228 7.032620 7.789005 7.647157 5.942472 30 H 3.782790 3.729560 4.083317 3.398143 3.283706 31 H 9.398594 9.343153 9.886970 8.087420 7.968709 32 H 9.387863 9.039949 9.769614 8.107439 7.367215 33 H 8.936823 8.455109 9.121334 8.153266 7.173177 34 H 7.030067 7.193556 7.597367 5.739229 6.085624 35 H 7.312902 7.347200 7.888569 5.828298 5.903540 36 H 7.955482 7.146418 7.681358 8.192935 6.723283 37 H 3.895627 3.907732 3.851780 4.510781 4.519053 38 H 10.127519 9.450971 10.267795 9.255667 7.873127 39 O 5.234075 4.593080 5.441191 4.391350 2.843124 40 H 5.246649 4.618623 5.428805 4.502443 3.045004 41 O 4.482959 5.169240 5.353593 2.686258 4.364528 42 H 5.362024 6.074388 6.269155 3.447390 5.141595 21 22 23 24 25 21 H 0.000000 22 H 4.280777 0.000000 23 H 2.473417 2.475052 0.000000 24 H 9.611758 8.005036 9.647222 0.000000 25 H 9.333747 7.456781 9.102994 1.745292 0.000000 26 C 9.566097 9.126029 10.200461 2.673925 3.422030 27 C 9.848841 8.872916 10.142790 2.136018 2.221097 28 H 6.761924 5.942429 6.249317 7.340536 5.962082 29 H 8.683127 7.229810 8.499905 3.472584 1.978728 30 H 4.546091 4.463518 4.984809 5.302007 4.908895 31 H 10.035063 9.938151 10.835446 3.721334 4.313977 32 H 10.150251 9.566846 10.769805 2.550102 3.776449 33 H 9.656298 8.844961 9.955026 3.057280 2.564927 34 H 7.634347 7.897163 8.544662 3.929036 4.207562 35 H 8.005308 8.057484 8.923380 3.493450 4.444237 36 H 8.588695 7.206198 8.127772 5.857238 4.257687 37 H 4.367317 4.383473 4.293883 7.096902 6.185766 38 H 10.925320 9.781082 11.152427 2.471413 2.642456 39 O 6.178083 5.188729 6.488020 4.973671 5.659085 40 H 6.164158 5.190766 6.438706 5.850655 6.548731 41 O 5.073523 6.125836 6.402148 6.400486 7.036474 42 H 5.895252 7.017548 7.316801 6.270495 7.071150 26 27 28 29 30 26 C 0.000000 27 C 1.532109 0.000000 28 H 7.450973 6.741510 0.000000 29 H 3.930410 2.755293 4.257040 0.000000 30 H 5.280425 5.339879 4.260539 4.285370 0.000000 31 H 1.090231 2.189369 7.812640 4.504180 5.860117 32 H 1.092355 2.148066 8.390334 4.715290 5.969453 33 H 2.161144 1.094015 5.997014 2.232502 5.155118 34 H 2.191765 3.008022 6.248613 3.960892 3.608158 35 H 2.202544 3.397367 7.572783 4.922547 4.261875 36 H 6.126309 5.050026 2.478778 2.419783 4.916592 37 H 7.090517 6.828213 2.486120 4.925450 2.426957 38 H 2.179011 1.091081 7.546548 3.402928 6.407597 39 O 5.844582 6.270217 7.922917 6.434956 4.012083 40 H 6.770892 7.219199 8.598025 7.340084 4.702230 41 O 6.109428 6.950369 8.088111 7.266870 3.845482 42 H 5.695850 6.708915 8.536750 7.371670 4.327304 31 32 33 34 35 31 H 0.000000 32 H 1.757918 0.000000 33 H 2.453624 3.044050 0.000000 34 H 2.407610 3.037352 2.972980 0.000000 35 H 2.743365 2.384230 3.886569 1.747332 0.000000 36 H 6.497006 7.024787 4.256898 5.629860 6.914817 37 H 7.529457 7.939368 6.320648 5.419979 6.484324 38 H 2.615330 2.424078 1.760195 4.008483 4.239912 39 O 6.727694 5.809159 6.786692 5.139592 4.197713 40 H 7.641513 6.686454 7.746057 6.041652 5.056169 41 O 6.646215 6.278082 7.244883 4.672648 3.995491 42 H 6.147992 5.794659 7.054984 4.363408 3.506792 36 37 38 39 40 36 H 0.000000 37 H 4.280927 0.000000 38 H 5.624464 7.829910 0.000000 39 O 7.988476 6.198492 7.103820 0.000000 40 H 8.807302 6.758001 8.033464 0.960120 0.000000 41 O 8.570304 5.967433 7.919635 2.704054 2.927538 42 H 8.834315 6.533750 7.635553 3.148882 3.459385 41 42 41 O 0.000000 42 H 0.959539 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3780234 0.2064646 0.1507565 Leave Link 202 at Fri Mar 2 12:01:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2034.4514040945 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031049909 Hartrees. Nuclear repulsion after empirical dispersion term = 2034.4482991036 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3500 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 391.203 Ang**2 GePol: Cavity volume = 493.298 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151606389 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2034.4331384646 Hartrees. Leave Link 301 at Fri Mar 2 12:01:32 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44431 LenP2D= 96032. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 12:01:35 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:01:36 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000028 0.000029 -0.000015 Rot= 1.000000 0.000006 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45845295476 Leave Link 401 at Fri Mar 2 12:01:44 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2177 84. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 9.17D-12 for 2041 2040. E= -1479.00110190499 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00110190499 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.40D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 E= -1479.00113113380 Delta-E= -0.000029228804 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00113113380 IErMin= 2 ErrMin= 2.62D-05 ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-02 0.101D+01 Coeff: -0.655D-02 0.101D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=2.28D-04 DE=-2.92D-05 OVMax= 5.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.07D+00 E= -1479.00113196576 Delta-E= -0.000000831964 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00113196576 IErMin= 3 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.540D+00 0.512D+00 Coeff: -0.518D-01 0.540D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.54D-04 DE=-8.32D-07 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.12D+00 8.53D-01 E= -1479.00113301001 Delta-E= -0.000001044246 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00113301001 IErMin= 4 ErrMin= 5.25D-06 ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.288D-01 0.163D+00 0.821D+00 Coeff: -0.122D-01 0.288D-01 0.163D+00 0.821D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=4.05D-05 DE=-1.04D-06 OVMax= 8.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.11D+00 9.71D-01 9.95D-01 E= -1479.00113306498 Delta-E= -0.000000054969 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00113306498 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-04-0.388D-01 0.893D-02 0.284D+00 0.746D+00 Coeff: 0.679D-04-0.388D-01 0.893D-02 0.284D+00 0.746D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.71D-05 DE=-5.50D-08 OVMax= 2.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.12D+00 1.00D+00 1.06D+00 9.39D-01 E= -1479.00113307063 Delta-E= -0.000000005650 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00113307063 IErMin= 6 ErrMin= 9.77D-07 ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.188D-01-0.130D-01 0.383D-01 0.316D+00 0.676D+00 Coeff: 0.114D-02-0.188D-01-0.130D-01 0.383D-01 0.316D+00 0.676D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=7.32D-06 DE=-5.65D-09 OVMax= 7.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 1.12D+00 1.01D+00 1.08D+00 1.01D+00 CP: 8.64D-01 E= -1479.00113307132 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00113307132 IErMin= 7 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 8.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.149D-02-0.580D-02-0.215D-01 0.264D-01 0.241D+00 Coeff-Com: 0.761D+00 Coeff: 0.353D-03-0.149D-02-0.580D-02-0.215D-01 0.264D-01 0.241D+00 Coeff: 0.761D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.67D-06 DE=-6.93D-10 OVMax= 2.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.12D+00 1.01D+00 1.08D+00 1.04D+00 CP: 9.67D-01 9.07D-01 E= -1479.00113307156 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00113307156 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-12 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04 0.151D-02-0.791D-03-0.128D-01-0.230D-01 0.182D-01 Coeff-Com: 0.285D+00 0.732D+00 Coeff: 0.157D-04 0.151D-02-0.791D-03-0.128D-01-0.230D-01 0.182D-01 Coeff: 0.285D+00 0.732D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=3.25D-07 DE=-2.41D-10 OVMax= 1.31D-06 Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1479.00113307 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0036 KE= 1.473629157056D+03 PE=-7.548303025049D+03 EE= 2.561239596457D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Fri Mar 2 12:17:45 2018, MaxMem= 3087007744 cpu: 11470.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:17:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46015014D+02 Leave Link 801 at Fri Mar 2 12:17:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:17:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:17:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:17:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:17:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44431 LenP2D= 96032. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 360 Leave Link 701 at Fri Mar 2 12:18:08 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:18:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:22:51 2018, MaxMem= 3087007744 cpu: 3387.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.05786544D+00-3.68384948D-01 7.79176946D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004592964 0.000803663 -0.000501553 2 6 -0.000852117 -0.000023308 -0.000097430 3 6 -0.000602439 0.000278765 -0.000579256 4 6 -0.000458585 -0.000426202 0.000523240 5 6 0.000093622 0.000167276 -0.000624669 6 6 0.000174073 -0.000433543 0.000508481 7 6 0.000483479 -0.000155147 -0.000047816 8 8 0.001303060 0.000195199 0.000915984 9 14 0.002320454 0.000286712 0.000636988 10 1 -0.000051469 0.000077061 0.000023545 11 6 -0.000990613 0.000282867 -0.000586844 12 6 -0.001643647 0.000435859 -0.000232728 13 6 0.000775183 0.000021582 -0.000011456 14 6 0.000662777 -0.000120959 -0.000351218 15 6 0.000572794 0.000036002 0.000106014 16 6 0.000187139 -0.000098915 -0.000549772 17 6 0.000068729 0.000040306 -0.000091597 18 6 -0.000156277 0.000006261 -0.000461305 19 1 0.000079406 -0.000015545 -0.000038246 20 1 0.000062802 0.000002837 0.000033046 21 1 0.000006161 -0.000011937 -0.000065566 22 1 -0.000013364 0.000005512 0.000003279 23 1 -0.000047510 0.000003731 -0.000053222 24 1 -0.000151755 -0.000018325 -0.000048852 25 1 -0.000159960 0.000093932 -0.000056344 26 6 -0.000676785 -0.000091617 0.000487619 27 6 -0.001225554 0.000518574 0.000680600 28 1 0.000084713 -0.000016061 -0.000007204 29 1 -0.000072475 0.000056828 -0.000078450 30 1 -0.000061974 -0.000058819 0.000095186 31 1 -0.000047826 -0.000006851 0.000109431 32 1 0.000001256 -0.000064915 0.000027269 33 1 -0.000131865 0.000075884 0.000076262 34 1 -0.000156473 0.000021020 -0.000093238 35 1 -0.000022117 0.000049506 -0.000106583 36 1 0.000028146 0.000032845 -0.000092864 37 1 0.000037886 -0.000058314 0.000077203 38 1 -0.000084999 0.000033589 0.000092261 39 8 0.002024481 -0.000428586 -0.000019600 40 1 0.000174014 0.000028095 0.000013402 41 8 0.002832136 -0.001478473 0.000400314 42 1 0.000228458 -0.000046388 -0.000014313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592964 RMS 0.000679601 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:22:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 300 Point Number: 117 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.571471 -0.265501 -1.168029 2 6 1.652134 -0.439306 0.666138 3 6 2.879316 -0.519104 1.334953 4 6 0.492942 -0.495256 1.440242 5 6 2.937082 -0.628620 2.717520 6 6 0.549951 -0.585321 2.823006 7 6 1.772317 -0.648939 3.470378 8 8 -0.300968 -0.414006 -1.189679 9 14 -1.690474 0.376729 -1.349112 10 1 1.289207 1.022883 -1.632802 11 6 1.578716 -1.857026 -2.114520 12 6 3.416881 -0.056568 -1.557290 13 6 -2.439319 0.934005 0.273496 14 6 -3.420689 0.199606 0.945955 15 6 -1.951551 2.088617 0.893359 16 6 -3.884206 0.594363 2.195793 17 6 -2.409358 2.489329 2.140966 18 6 -3.374552 1.737255 2.797514 19 1 -3.826129 -0.693213 0.483832 20 1 -1.191241 2.681043 0.394303 21 1 -4.643475 0.010232 2.701155 22 1 -2.011157 3.384573 2.602237 23 1 -3.731146 2.044101 3.772989 24 1 3.416777 0.479112 -2.514053 25 1 3.965664 0.575053 -0.860100 26 6 2.970426 -2.152616 -2.671071 27 6 4.001597 -1.442668 -1.787885 28 1 1.819807 -0.719525 4.549686 29 1 3.812282 -0.499816 0.794136 30 1 -0.469580 -0.471117 0.965109 31 1 3.149907 -3.226393 -2.729310 32 1 3.045331 -1.755180 -3.685799 33 1 4.113681 -1.985553 -0.844708 34 1 1.255093 -2.600430 -1.382300 35 1 0.803994 -1.811618 -2.874767 36 1 3.901789 -0.690145 3.204761 37 1 -0.374443 -0.605538 3.386472 38 1 4.981583 -1.417775 -2.266911 39 8 -1.395424 1.712402 -2.270917 40 1 -2.153098 2.269164 -2.465284 41 8 -2.884629 -0.531387 -2.026819 42 1 -2.635730 -1.146940 -2.719537 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.03857 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. Point Number118 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:22:51 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.566767 -0.264668 -1.168525 2 6 0 1.649881 -0.439366 0.665888 3 6 0 2.877729 -0.518326 1.333421 4 6 0 0.491734 -0.496424 1.441639 5 6 0 2.937351 -0.628150 2.715864 6 6 0 0.550431 -0.586518 2.824361 7 6 0 1.773622 -0.649367 3.470253 8 8 0 -0.298443 -0.413693 -1.187822 9 14 0 -1.687852 0.377059 -1.348392 10 1 0 1.287533 1.025256 -1.632001 11 6 0 1.576061 -1.856237 -2.116075 12 6 0 3.412499 -0.055386 -1.557933 13 6 0 -2.437263 0.934094 0.273448 14 6 0 -3.418919 0.199299 0.945000 15 6 0 -1.950023 2.088729 0.893639 16 6 0 -3.883701 0.594098 2.194315 17 6 0 -2.409170 2.489439 2.140725 18 6 0 -3.374967 1.737268 2.796278 19 1 0 -3.823598 -0.693702 0.482580 20 1 0 -1.189221 2.681164 0.395349 21 1 0 -4.643274 0.009838 2.699054 22 1 0 -2.011574 3.384753 2.602361 23 1 0 -3.732670 2.044217 3.771309 24 1 0 3.411910 0.478579 -2.515703 25 1 0 3.960625 0.578120 -0.861880 26 6 0 2.968596 -2.152859 -2.669752 27 6 0 3.998313 -1.441273 -1.786082 28 1 0 1.822525 -0.720062 4.549492 29 1 0 3.810048 -0.497942 0.791607 30 1 0 -0.471596 -0.473043 0.968117 31 1 0 3.148377 -3.226712 -2.725783 32 1 0 3.045346 -1.757239 -3.685045 33 1 0 4.109476 -1.983119 -0.842211 34 1 0 1.249985 -2.599851 -1.385164 35 1 0 0.803174 -1.809960 -2.878253 36 1 0 3.902744 -0.689054 3.201826 37 1 0 -0.373260 -0.607462 3.388963 38 1 0 4.978868 -1.416709 -2.263993 39 8 0 -1.391314 1.711530 -2.270957 40 1 0 -2.147646 2.270249 -2.464907 41 8 0 -2.878986 -0.534354 -2.026068 42 1 0 -2.628486 -1.148303 -2.719637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844586 0.000000 3 C 2.835964 1.399802 0.000000 4 C 2.832378 1.395117 2.388549 0.000000 5 C 4.135105 2.428089 1.388080 2.760804 0.000000 6 C 4.132754 2.426819 2.764755 1.386896 2.389747 7 C 4.659296 2.814938 2.408792 2.404558 1.387018 8 O 1.871254 2.689400 4.056561 2.746870 5.074951 9 Si 3.322155 3.983006 5.370136 3.646621 6.238679 10 H 1.398816 2.748947 3.702039 3.520805 4.935543 11 C 1.852304 3.122866 3.922164 3.960074 5.168070 12 C 1.897936 2.863501 2.976611 4.209847 4.338106 13 C 4.421377 4.329567 5.610901 3.462669 6.106757 14 C 5.435009 5.116497 6.349302 4.002985 6.650023 15 C 4.707315 4.404821 5.504302 3.597985 5.881187 16 C 6.461716 5.833067 6.906198 4.571673 6.949291 17 C 5.860403 5.218136 6.135935 4.221297 6.215741 18 C 6.644407 5.875832 6.806164 4.666455 6.741441 19 H 5.653871 5.482451 6.757402 4.425020 7.120554 20 H 4.326557 4.227458 5.258973 3.743981 5.776239 21 H 7.321075 6.628677 7.662206 5.310904 7.607443 22 H 6.351565 5.637382 6.383535 4.762075 6.372451 23 H 7.603746 6.692062 7.497153 5.452322 7.262554 24 H 2.402469 3.750985 4.011848 5.013843 5.368366 25 H 2.556340 2.951083 2.682202 4.300471 3.911833 26 C 2.789995 3.975118 4.324967 5.077614 5.597372 27 C 2.770954 3.539930 3.440761 4.858705 4.696203 28 H 5.741821 3.897560 3.390762 3.388180 2.147900 29 H 2.988116 2.164615 1.078516 3.381383 2.116913 30 H 2.960335 2.143161 3.369492 1.073673 3.834005 31 H 3.701384 4.638773 4.887303 5.646205 6.033952 32 H 3.278237 4.755495 5.171847 5.864596 6.500627 33 H 3.086247 3.272177 2.897618 4.529271 3.983681 34 H 2.366508 3.005732 3.791174 3.604188 4.853168 35 H 2.427792 3.893119 4.869322 4.525908 6.102912 36 H 4.973616 3.401281 2.137929 3.843222 1.082522 37 H 4.965068 3.396541 3.847354 2.133685 3.378407 38 H 3.764264 4.541096 4.261838 5.891775 5.439540 39 O 3.724374 4.743446 6.015690 4.712144 7.005700 40 H 4.680094 5.618283 6.888965 5.466435 7.816540 41 O 4.535729 5.269373 6.665298 4.836134 7.504965 42 H 4.559267 5.501709 6.866044 5.241845 7.797036 6 7 8 9 10 6 C 0.000000 7 C 1.384674 0.000000 8 O 4.104640 5.103593 0.000000 9 Si 4.832210 6.021187 1.606713 0.000000 10 H 4.795862 5.391998 2.187050 3.058350 0.000000 11 C 5.203077 5.718621 2.540936 4.028656 2.936082 12 C 5.260991 5.321784 3.746526 5.122938 2.385111 13 C 4.212569 5.518919 2.919999 1.871436 4.184872 14 C 4.461530 5.836062 3.829107 2.878861 5.428980 15 C 4.139674 5.291658 3.649974 2.832888 4.241650 16 C 4.631667 5.931233 5.030763 4.173684 6.447344 17 C 4.322974 5.395878 4.895158 4.142028 5.481141 18 C 4.561745 5.714739 5.474001 4.677052 6.469584 19 H 4.962616 6.344843 3.910929 3.010050 5.792230 20 H 4.427666 5.415340 3.588600 2.932263 3.603676 21 H 5.229332 6.496603 5.845061 5.025057 7.413743 22 H 4.731188 5.599560 5.632806 4.975890 5.863544 23 H 5.114923 6.137205 6.513695 5.759518 7.445568 24 H 6.151323 6.307767 4.040561 5.232637 2.364902 25 H 5.155015 5.005706 4.385156 5.672954 2.817523 26 C 6.203726 6.433359 3.986773 5.461591 3.742101 27 C 5.820196 5.762415 4.458245 5.985847 3.668220 28 H 2.147588 1.082657 6.124471 6.950644 6.445402 29 H 3.842530 3.368250 4.561243 5.964237 3.815375 30 H 2.122041 3.366419 2.163696 2.751030 3.478512 31 H 6.672633 6.850074 4.707331 6.186555 4.768473 32 H 7.068773 7.351392 4.384309 5.693710 3.879069 33 H 5.297268 5.082564 4.691727 6.279782 4.199697 34 H 4.718367 5.258675 2.686235 4.182610 3.633695 35 H 5.837850 6.526276 2.453707 3.650853 3.134677 36 H 3.375055 2.146344 6.082336 7.286689 5.757089 37 H 1.082783 2.148829 4.581496 5.013977 5.534806 38 H 6.796442 6.613925 5.478522 6.964271 4.470857 39 O 5.917234 6.967937 2.623760 1.649204 2.838214 40 H 6.589164 7.689384 3.500577 2.245481 3.747559 41 O 5.940563 7.202051 2.715956 1.645819 4.466268 42 H 6.415374 7.611979 2.883610 2.256509 4.608961 11 12 13 14 15 11 C 0.000000 12 C 2.631936 0.000000 13 C 5.440822 6.209086 0.000000 14 C 6.208481 7.279960 1.398054 0.000000 15 C 6.087233 6.274080 1.398292 2.393792 0.000000 16 C 7.375135 8.230172 2.428479 1.390208 2.768536 17 C 7.272367 7.351737 2.430352 2.773823 1.388024 18 C 7.845838 8.260899 2.808745 2.407179 2.402920 19 H 6.104164 7.545345 2.148344 1.083996 3.379522 20 H 5.877247 5.699108 2.150517 3.381320 1.085400 21 H 8.083801 9.111623 3.406508 2.147475 3.851611 22 H 7.912190 7.652658 3.407459 3.856758 2.145507 23 H 8.835014 9.157652 3.891720 3.389718 3.385380 24 H 2.996900 1.096560 6.496128 7.662551 6.554885 25 H 3.631149 1.089156 6.507585 7.606970 6.348193 26 C 1.527644 2.415074 6.885857 7.707103 7.408214 27 C 2.479595 1.521812 7.162449 8.072522 7.417851 28 H 6.766197 6.345900 6.258321 6.427311 5.957071 29 H 3.910278 2.423682 6.430250 7.264134 6.315038 30 H 3.952008 4.652048 2.515243 3.023127 2.958711 31 H 2.173044 3.389829 7.583341 8.266896 8.206571 32 H 2.151805 2.748766 7.278183 8.188534 7.791632 33 H 2.838489 2.171218 7.253594 8.039515 7.504042 34 H 1.092482 3.343742 5.369876 5.921450 6.116844 35 H 1.086468 3.410330 5.288051 6.039905 6.083341 36 H 5.920797 4.826715 7.169777 7.712924 6.877405 37 H 5.971996 6.253682 4.042640 3.987463 3.997783 38 H 3.434262 2.192084 8.183147 9.134109 8.382617 39 O 4.643088 5.167883 2.858743 4.091504 3.235599 40 H 5.569162 6.094785 3.060682 4.187175 3.369248 41 O 4.647895 6.327033 2.763916 3.107575 4.033389 42 H 4.306237 6.248002 3.651233 3.983764 4.898413 16 17 18 19 20 16 C 0.000000 17 C 2.401964 0.000000 18 C 1.388527 1.388623 0.000000 19 H 2.142914 3.857777 3.385865 0.000000 20 H 3.853874 2.138077 3.381255 4.282204 0.000000 21 H 1.083085 3.383988 2.145243 2.465684 4.936955 22 H 3.385131 1.082948 2.147243 4.940719 2.458090 23 H 2.147688 2.146783 1.082985 4.280212 4.274570 24 H 8.684674 7.720807 8.709945 7.919376 5.873330 25 H 8.418672 7.296785 8.278687 8.001202 5.703010 26 C 8.840752 8.579743 9.233167 7.628908 7.074606 27 C 9.061591 8.480928 9.244804 8.178507 6.975932 28 H 6.311489 5.831835 6.010504 6.958389 6.155961 29 H 7.896450 7.030167 7.787125 7.642406 5.937712 30 H 3.779526 3.729008 4.081325 3.394165 3.285128 31 H 9.394470 9.340429 9.883737 8.081965 7.966128 32 H 9.386552 9.040223 9.769317 8.104480 7.367536 33 H 8.930477 8.449523 9.115743 8.145633 7.166818 34 H 7.026288 7.191814 7.595080 5.732636 6.083508 35 H 7.312814 7.348070 7.889233 5.826513 5.903922 36 H 7.955519 7.146259 7.682226 8.190891 6.720327 37 H 3.897964 3.910732 3.854774 4.512132 4.521347 38 H 10.122499 9.446833 10.263551 9.249314 7.868289 39 O 5.234435 4.593922 5.441729 4.391254 2.844331 40 H 5.247068 4.618256 5.428669 4.503498 3.044420 41 O 4.482688 5.169741 5.353623 2.685330 4.365561 42 H 5.362691 6.074898 6.269694 3.448064 5.141929 21 22 23 24 25 21 H 0.000000 22 H 4.280799 0.000000 23 H 2.473384 2.475005 0.000000 24 H 9.607258 8.003412 9.644831 0.000000 25 H 9.329002 7.452873 9.099598 1.745316 0.000000 26 C 9.562526 9.124824 10.198514 2.672961 3.422100 27 C 9.843739 8.869481 10.139099 2.135895 2.221152 28 H 6.764868 5.944841 6.253559 7.340291 5.961518 29 H 8.680717 7.228101 8.499047 3.471370 1.978535 30 H 4.542270 4.463729 4.982880 5.303225 4.909014 31 H 10.030650 9.936079 10.832530 3.720586 4.314003 32 H 10.148604 9.567863 10.769856 2.549630 3.776493 33 H 9.650030 8.840044 9.950038 3.057308 2.565637 34 H 7.630322 7.896430 8.543035 3.927947 4.209619 35 H 8.005112 8.058845 8.924418 3.489177 4.442767 36 H 8.589276 7.206554 8.129861 5.856144 4.257087 37 H 4.369216 4.386411 4.296886 7.097329 6.185292 38 H 10.920279 9.777614 11.148712 2.472010 2.642363 39 O 6.178350 5.189762 6.488576 4.964980 5.649192 40 H 6.164747 5.190168 6.438461 5.841346 6.537887 41 O 5.073031 6.126513 6.402140 6.390708 7.026608 42 H 5.896005 7.018037 7.317362 6.258971 7.060325 26 27 28 29 30 26 C 0.000000 27 C 1.532169 0.000000 28 H 7.448749 6.737484 0.000000 29 H 3.927823 2.751326 4.256910 0.000000 30 H 5.281173 5.338835 4.260312 4.285353 0.000000 31 H 1.090239 2.189342 7.808380 4.500669 5.859333 32 H 1.092349 2.148032 8.389197 4.712856 5.972433 33 H 2.161093 1.094005 5.991320 2.228176 5.152071 34 H 2.191710 3.009376 6.251524 3.963619 3.609028 35 H 2.202296 3.396716 7.576170 4.922454 4.266960 36 H 6.122971 5.045214 2.478805 2.419560 4.916398 37 H 7.089730 6.825465 2.486158 4.925274 2.426568 38 H 2.178933 1.091096 7.541313 3.398082 6.406606 39 O 5.839637 6.262854 7.922116 6.427693 4.013706 40 H 6.766224 7.211727 8.596860 7.332250 4.703238 41 O 6.101484 6.940990 8.085585 7.258361 3.842452 42 H 5.686735 6.698643 8.534350 7.362508 4.325238 31 32 33 34 35 31 H 0.000000 32 H 1.757883 0.000000 33 H 2.453177 3.043863 0.000000 34 H 2.407094 3.036901 2.975205 0.000000 35 H 2.744159 2.383491 3.886783 1.747250 0.000000 36 H 6.491942 7.021762 4.251068 5.632828 6.916005 37 H 7.526786 7.940431 6.315868 5.421884 6.489067 38 H 2.615350 2.423604 1.760150 4.009580 4.238913 39 O 6.723235 5.806544 6.778675 5.133137 4.193504 40 H 7.637571 6.684053 7.737950 6.035529 5.052356 41 O 6.638335 6.272589 7.234573 4.661056 3.988946 42 H 6.139378 5.787503 7.044273 4.350902 3.498463 36 37 38 39 40 36 H 0.000000 37 H 4.280875 0.000000 38 H 5.618069 7.826626 0.000000 39 O 7.983809 6.200714 7.096840 0.000000 40 H 8.802077 6.759989 8.026284 0.960116 0.000000 41 O 8.564268 5.967124 7.910817 2.705020 2.931422 42 H 8.827888 6.534029 7.625712 3.148103 3.461589 41 42 41 O 0.000000 42 H 0.959542 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3781763 0.2067089 0.1509223 Leave Link 202 at Fri Mar 2 12:22:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2035.1896570266 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031062253 Hartrees. Nuclear repulsion after empirical dispersion term = 2035.1865508014 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 391.099 Ang**2 GePol: Cavity volume = 493.155 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151559842 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2035.1713948171 Hartrees. Leave Link 301 at Fri Mar 2 12:22:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44438 LenP2D= 96063. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 12:22:55 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:22:55 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000028 0.000029 -0.000014 Rot= 1.000000 0.000006 -0.000001 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45851000950 Leave Link 401 at Fri Mar 2 12:23:03 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 7.85D-15 for 792 342. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-11 for 2043 2040. E= -1479.00130352168 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00130352168 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=1.34D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.00D+00 E= -1479.00133220900 Delta-E= -0.000028687321 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00133220900 IErMin= 2 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-02 0.101D+01 Coeff: -0.930D-02 0.101D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=2.19D-04 DE=-2.87D-05 OVMax= 5.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.07D+00 E= -1479.00133302897 Delta-E= -0.000000819970 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00133302897 IErMin= 3 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.540D+00 0.512D+00 Coeff: -0.521D-01 0.540D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=1.50D-04 DE=-8.20D-07 OVMax= 2.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.12D+00 8.49D-01 E= -1479.00133402882 Delta-E= -0.000000999851 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00133402882 IErMin= 4 ErrMin= 5.03D-06 ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.265D-01 0.161D+00 0.824D+00 Coeff: -0.119D-01 0.265D-01 0.161D+00 0.824D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=3.89D-05 DE=-1.00D-06 OVMax= 7.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.11D+00 9.66D-01 9.96D-01 E= -1479.00133408136 Delta-E= -0.000000052537 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00133408136 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.389D-01 0.942D-02 0.287D+00 0.742D+00 Coeff: 0.122D-03-0.389D-01 0.942D-02 0.287D+00 0.742D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.66D-05 DE=-5.25D-08 OVMax= 1.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.12D+00 9.99D-01 1.06D+00 9.35D-01 E= -1479.00133408674 Delta-E= -0.000000005379 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00133408674 IErMin= 6 ErrMin= 9.45D-07 ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.186D-01-0.126D-01 0.394D-01 0.315D+00 0.675D+00 Coeff: 0.114D-02-0.186D-01-0.126D-01 0.394D-01 0.315D+00 0.675D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=7.16D-06 DE=-5.38D-09 OVMax= 6.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.12D+00 1.01D+00 1.08D+00 1.01D+00 CP: 8.60D-01 E= -1479.00133408726 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00133408726 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.137D-02-0.570D-02-0.216D-01 0.257D-01 0.239D+00 Coeff-Com: 0.764D+00 Coeff: 0.343D-03-0.137D-02-0.570D-02-0.216D-01 0.257D-01 0.239D+00 Coeff: 0.764D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.63D-06 DE=-5.23D-10 OVMax= 2.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.12D+00 1.01D+00 1.08D+00 1.04D+00 CP: 9.62D-01 9.09D-01 E= -1479.00133408760 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00133408760 IErMin= 8 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 6.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04 0.153D-02-0.793D-03-0.129D-01-0.231D-01 0.174D-01 Coeff-Com: 0.286D+00 0.732D+00 Coeff: 0.124D-04 0.153D-02-0.793D-03-0.129D-01-0.231D-01 0.174D-01 Coeff: 0.286D+00 0.732D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=3.18D-07 DE=-3.42D-10 OVMax= 1.27D-06 Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1479.00133409 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0036 KE= 1.473634319323D+03 PE=-7.549771931271D+03 EE= 2.561964883043D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Fri Mar 2 12:39:03 2018, MaxMem= 3087007744 cpu: 11454.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 12:39:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47580081D+02 Leave Link 801 at Fri Mar 2 12:39:03 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 12:39:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 12:39:04 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 12:39:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 12:39:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44438 LenP2D= 96063. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 12:39:26 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 12:39:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 12:44:08 2018, MaxMem= 3087007744 cpu: 3378.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 1.02404044D+00-3.56896376D-01 7.84682920D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004300659 0.000768420 -0.000433075 2 6 -0.000800269 -0.000020617 -0.000083108 3 6 -0.000561418 0.000292500 -0.000545437 4 6 -0.000427671 -0.000430663 0.000501857 5 6 0.000103346 0.000177717 -0.000591009 6 6 0.000178749 -0.000443726 0.000486662 7 6 0.000474987 -0.000158727 -0.000044667 8 8 0.001150550 0.000115199 0.000898270 9 14 0.002163253 0.000274498 0.000589260 10 1 -0.000054374 0.000071981 0.000023970 11 6 -0.000961757 0.000287386 -0.000555724 12 6 -0.001569941 0.000433940 -0.000240331 13 6 0.000731990 0.000043226 -0.000023234 14 6 0.000634623 -0.000104263 -0.000348645 15 6 0.000548485 0.000046966 0.000099751 16 6 0.000183320 -0.000095633 -0.000534678 17 6 0.000068892 0.000039907 -0.000085149 18 6 -0.000148071 0.000003695 -0.000445984 19 1 0.000076093 -0.000013582 -0.000038263 20 1 0.000060010 0.000003926 0.000031748 21 1 0.000006557 -0.000011953 -0.000063557 22 1 -0.000012455 0.000004959 0.000004051 23 1 -0.000045445 0.000002937 -0.000051246 24 1 -0.000146265 -0.000017024 -0.000048235 25 1 -0.000151974 0.000091202 -0.000056479 26 6 -0.000666459 -0.000089488 0.000476142 27 6 -0.001184790 0.000505460 0.000643278 28 1 0.000081940 -0.000016712 -0.000006921 29 1 -0.000068327 0.000058811 -0.000074032 30 1 -0.000057826 -0.000059388 0.000090170 31 1 -0.000048047 -0.000006341 0.000107648 32 1 -0.000000215 -0.000064443 0.000026763 33 1 -0.000127057 0.000074498 0.000072581 34 1 -0.000152801 0.000022011 -0.000090829 35 1 -0.000021370 0.000052592 -0.000100942 36 1 0.000027890 0.000034367 -0.000088080 37 1 0.000037495 -0.000059851 0.000073686 38 1 -0.000082496 0.000032192 0.000087331 39 8 0.001981857 -0.000417474 -0.000022577 40 1 0.000173281 0.000029069 0.000013163 41 8 0.002683257 -0.001401803 0.000355028 42 1 0.000223110 -0.000055770 -0.000009157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300659 RMS 0.000642745 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 12:44:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 300 Point Number: 118 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.566767 -0.264668 -1.168525 2 6 1.649881 -0.439366 0.665888 3 6 2.877729 -0.518326 1.333421 4 6 0.491734 -0.496424 1.441639 5 6 2.937351 -0.628150 2.715864 6 6 0.550431 -0.586518 2.824361 7 6 1.773622 -0.649367 3.470253 8 8 -0.298443 -0.413693 -1.187822 9 14 -1.687852 0.377059 -1.348392 10 1 1.287533 1.025256 -1.632001 11 6 1.576061 -1.856237 -2.116075 12 6 3.412499 -0.055386 -1.557933 13 6 -2.437263 0.934094 0.273448 14 6 -3.418919 0.199299 0.945000 15 6 -1.950023 2.088729 0.893639 16 6 -3.883701 0.594098 2.194315 17 6 -2.409170 2.489439 2.140725 18 6 -3.374967 1.737268 2.796278 19 1 -3.823598 -0.693702 0.482580 20 1 -1.189221 2.681164 0.395349 21 1 -4.643274 0.009838 2.699054 22 1 -2.011574 3.384753 2.602361 23 1 -3.732670 2.044217 3.771309 24 1 3.411910 0.478579 -2.515703 25 1 3.960625 0.578120 -0.861880 26 6 2.968596 -2.152859 -2.669752 27 6 3.998313 -1.441273 -1.786082 28 1 1.822525 -0.720062 4.549492 29 1 3.810048 -0.497942 0.791607 30 1 -0.471596 -0.473043 0.968117 31 1 3.148377 -3.226712 -2.725783 32 1 3.045346 -1.757239 -3.685045 33 1 4.109476 -1.983119 -0.842211 34 1 1.249985 -2.599851 -1.385164 35 1 0.803174 -1.809960 -2.878253 36 1 3.902744 -0.689054 3.201826 37 1 -0.373260 -0.607462 3.388963 38 1 4.978868 -1.416709 -2.263993 39 8 -1.391314 1.711530 -2.270957 40 1 -2.147646 2.270249 -2.464907 41 8 -2.878986 -0.534354 -2.026068 42 1 -2.628486 -1.148303 -2.719637 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.15009 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. Point Number119 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 12:44:09 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.562145 -0.263831 -1.168970 2 6 0 1.647663 -0.439422 0.665666 3 6 0 2.876179 -0.517468 1.331907 4 6 0 0.490554 -0.497665 1.443048 5 6 0 2.937662 -0.627626 2.714220 6 6 0 0.550950 -0.587805 2.825722 7 6 0 1.774969 -0.649829 3.470132 8 8 0 -0.296114 -0.413533 -1.185909 9 14 0 -1.685286 0.377389 -1.347695 10 1 0 1.285682 1.027564 -1.631139 11 6 0 1.573356 -1.855394 -2.117622 12 6 0 3.408105 -0.054152 -1.558628 13 6 0 -2.435227 0.934251 0.273363 14 6 0 -3.417143 0.199025 0.944003 15 6 0 -1.948489 2.088878 0.893914 16 6 0 -3.883182 0.593830 2.192806 17 6 0 -2.408972 2.489554 2.140491 18 6 0 -3.375379 1.737274 2.795023 19 1 0 -3.821054 -0.694148 0.481262 20 1 0 -1.187193 2.681329 0.396401 21 1 0 -4.643051 0.009424 2.696915 22 1 0 -2.011980 3.384924 2.602517 23 1 0 -3.734199 2.044311 3.769613 24 1 0 3.406979 0.478065 -2.517419 25 1 0 3.955598 0.581252 -0.863753 26 6 0 2.966705 -2.153108 -2.668398 27 6 0 3.994979 -1.439846 -1.784294 28 1 0 1.825290 -0.720650 4.549297 29 1 0 3.807847 -0.495902 0.789096 30 1 0 -0.473571 -0.475087 0.971109 31 1 0 3.146765 -3.227038 -2.722137 32 1 0 3.045313 -1.759383 -3.684280 33 1 0 4.105221 -1.980610 -0.839708 34 1 0 1.244737 -2.599224 -1.388082 35 1 0 0.802329 -1.808114 -2.881737 36 1 0 3.903742 -0.687854 3.198903 37 1 0 -0.372032 -0.609541 3.391463 38 1 0 4.976099 -1.415635 -2.261095 39 8 0 -1.387084 1.710634 -2.271005 40 1 0 -2.141972 2.271440 -2.464529 41 8 0 -2.873375 -0.537310 -2.025384 42 1 0 -2.621099 -1.149959 -2.719464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845003 0.000000 3 C 2.836442 1.399722 0.000000 4 C 2.832953 1.395211 2.388295 0.000000 5 C 4.135645 2.428187 1.388058 2.760635 0.000000 6 C 4.133406 2.427064 2.764620 1.386926 2.389647 7 C 4.659995 2.815227 2.408773 2.404568 1.386993 8 O 1.864355 2.684635 4.051375 2.745421 5.070912 9 Si 3.314953 3.978612 5.365445 3.645304 6.235451 10 H 1.399190 2.749253 3.700871 3.522666 4.934657 11 C 1.852873 3.123650 3.922581 3.961598 5.168698 12 C 1.898254 2.862704 2.975365 4.209378 4.336752 13 C 4.415281 4.325606 5.607053 3.461032 6.104521 14 C 5.428830 5.112470 6.345844 4.000565 6.648351 15 C 4.702688 4.401898 5.501118 3.597316 5.879403 16 C 6.456679 5.830095 6.903991 4.569799 6.948938 17 C 5.856913 5.216348 6.134233 4.221037 6.215502 18 C 6.640543 5.873935 6.804892 4.665644 6.741941 19 H 5.646881 5.477750 6.753350 4.421945 7.118340 20 H 4.322408 4.224689 5.255328 3.743836 5.773724 21 H 7.316022 6.625746 7.660266 5.308787 7.607452 22 H 6.349165 5.636488 6.382571 4.762515 6.372753 23 H 7.600551 6.690878 7.496814 5.451889 7.264078 24 H 2.402528 3.750868 4.011253 5.014268 5.367761 25 H 2.556549 2.950842 2.682025 4.300224 3.911454 26 C 2.791136 3.973988 4.322726 5.076987 5.594687 27 C 2.771339 3.537379 3.437034 4.856381 4.691935 28 H 5.742518 3.897850 3.390760 3.388219 2.147914 29 H 2.988488 2.164445 1.078477 3.381137 2.116761 30 H 2.961200 2.143409 3.369392 1.073673 3.833825 31 H 3.701884 4.636305 4.883673 5.643908 6.029481 32 H 3.280739 4.755813 5.170405 5.865851 6.498712 33 H 3.085933 3.268181 2.892619 4.525033 3.977961 34 H 2.367027 3.007486 3.793897 3.605639 4.856138 35 H 2.428107 3.895123 4.870464 4.529707 6.104747 36 H 4.974052 3.401309 2.137894 3.843053 1.082523 37 H 4.965693 3.396774 3.847223 2.133751 3.378322 38 H 3.764901 4.538438 4.257468 5.889266 5.434147 39 O 3.716308 4.738825 6.010061 4.711295 7.001668 40 H 4.671890 5.613219 6.882789 5.465098 7.811960 41 O 4.525712 5.262235 6.658016 4.831936 7.499344 42 H 4.548492 5.494205 6.858113 5.237783 7.790864 6 7 8 9 10 6 C 0.000000 7 C 1.384678 0.000000 8 O 4.103788 5.101366 0.000000 9 Si 4.832159 6.019966 1.606715 0.000000 10 H 4.797172 5.392218 2.185650 3.054459 0.000000 11 C 5.204685 5.719880 2.538104 4.024532 2.937834 12 C 5.260290 5.320751 3.740228 5.115990 2.383285 13 C 4.212890 5.518550 2.919213 1.870918 4.181029 14 C 4.461584 5.836087 3.827869 2.878024 5.425348 15 C 4.140496 5.291649 3.649393 2.832540 4.238177 16 C 4.632318 5.932362 5.029667 4.172857 6.444210 17 C 4.324444 5.397131 4.894591 4.141546 5.478419 18 C 4.563222 5.716653 5.473177 4.676303 6.466845 19 H 4.962078 6.344350 3.909400 3.009115 5.788374 20 H 4.428316 5.414687 3.588300 2.932254 3.600134 21 H 5.229810 6.497958 5.843892 5.024205 7.410703 22 H 4.732970 5.601158 5.632463 4.975557 5.861362 23 H 5.116783 6.139952 6.512958 5.758777 7.443191 24 H 6.151597 6.307644 4.034943 5.225855 2.363757 25 H 5.154664 5.005324 4.378406 5.665275 2.813633 26 C 6.202533 6.431301 3.983702 5.457902 3.744118 27 C 5.817178 5.758608 4.452512 5.979831 3.667677 28 H 2.147627 1.082657 6.122684 6.950133 6.445558 29 H 3.842352 3.368121 4.555208 5.958441 3.813109 30 H 2.121778 3.366242 2.165180 2.751693 3.482043 31 H 6.669524 6.846023 4.704171 6.183017 4.770277 32 H 7.069269 7.350543 4.383869 5.692451 3.883138 33 H 5.292271 5.076985 4.684798 6.272813 4.198247 34 H 4.720518 5.261514 2.681853 4.176947 3.635154 35 H 5.841870 6.529464 2.455049 3.649375 3.136670 36 H 3.374980 2.146319 6.077880 7.283099 5.755537 37 H 1.082789 2.148820 4.582196 5.015803 5.536665 38 H 6.792861 6.609134 5.473250 6.958685 4.470486 39 O 5.917384 6.966421 2.622925 1.648930 2.831906 40 H 6.588921 7.687421 3.500164 2.245732 3.740398 41 O 5.938164 7.198643 2.713359 1.645445 4.461167 42 H 6.413033 7.608327 2.880915 2.256166 4.603150 11 12 13 14 15 11 C 0.000000 12 C 2.631207 0.000000 13 C 5.437616 6.203036 0.000000 14 C 6.204778 7.274014 1.398025 0.000000 15 C 6.085230 6.269022 1.398271 2.393950 0.000000 16 C 7.372401 8.225327 2.428317 1.390169 2.768633 17 C 7.271109 7.347945 2.430190 2.773898 1.387999 18 C 7.844191 8.257066 2.808470 2.407120 2.402885 19 H 6.099373 7.538666 2.148352 1.083989 3.379647 20 H 5.875610 5.694010 2.150584 3.381476 1.085398 21 H 8.080905 9.106854 3.406375 2.147439 3.851701 22 H 7.911718 7.649816 3.407330 3.856825 2.145482 23 H 8.833877 9.154573 3.891443 3.389642 3.385320 24 H 2.994502 1.096602 6.490605 7.656890 6.550798 25 H 3.631047 1.089191 6.500792 7.600750 6.341970 26 C 1.527550 2.414962 6.882341 7.702954 7.405649 27 C 2.479525 1.521675 7.156664 8.066540 7.412793 28 H 6.767491 6.344783 6.258939 6.428612 5.957909 29 H 3.910265 2.422136 6.425519 7.259986 6.310901 30 H 3.954165 4.652329 2.514195 3.019897 2.958928 31 H 2.173123 3.389581 7.579445 8.262166 8.203438 32 H 2.151811 2.749150 7.277013 8.186557 7.791471 33 H 2.838852 2.171188 7.246572 8.032335 7.497572 34 H 1.092476 3.344643 5.365443 5.916244 6.114122 35 H 1.086550 3.408383 5.287437 6.038944 6.083509 36 H 5.921089 4.825074 7.167464 7.711452 6.875451 37 H 5.973835 6.253103 4.045073 3.989554 4.000554 38 H 3.434040 2.192191 8.177604 9.128324 8.377686 39 O 4.637271 5.159049 2.859228 4.091746 3.236504 40 H 5.563701 6.085424 3.061067 4.187966 3.368962 41 O 4.638887 6.317301 2.764363 3.107271 4.034176 42 H 4.295731 6.236957 3.651779 3.984274 4.898874 16 17 18 19 20 16 C 0.000000 17 C 2.402041 0.000000 18 C 1.388522 1.388625 0.000000 19 H 2.142925 3.857845 3.385842 0.000000 20 H 3.853970 2.138076 3.381240 4.282321 0.000000 21 H 1.083077 3.384044 2.145246 2.465727 4.937043 22 H 3.385183 1.082940 2.147246 4.940779 2.458102 23 H 2.147653 2.146743 1.082981 4.280181 4.274528 24 H 8.680212 7.717999 8.706781 7.912688 5.869510 25 H 8.413631 7.292109 8.274434 7.994500 5.696193 26 C 8.837303 8.577740 9.230714 7.623818 7.072457 27 C 9.056411 8.476715 9.240477 8.171853 6.970970 28 H 6.314077 5.834100 6.013803 6.959225 6.155896 29 H 7.893658 7.027663 7.785214 7.637682 5.932910 30 H 3.776317 3.728582 4.079423 3.390218 3.286717 31 H 9.390200 9.337601 9.880375 8.076373 7.963497 32 H 9.385190 9.040500 9.768995 8.101448 7.367903 33 H 8.924039 8.443854 9.110067 8.137923 7.160397 34 H 7.022386 7.189998 7.592697 5.725905 6.081357 35 H 7.312615 7.348821 7.889780 5.824633 5.904193 36 H 7.955573 7.146084 7.683097 8.188900 6.717368 37 H 3.900391 3.913878 3.857898 4.513555 4.523794 38 H 10.117413 9.442655 10.259257 9.242887 7.863432 39 O 5.234823 4.594809 5.442304 4.391146 2.845569 40 H 5.247567 4.617908 5.428583 4.504633 3.043770 41 O 4.482445 5.170308 5.353696 2.684393 4.366680 42 H 5.363213 6.075377 6.270137 3.448522 5.142321 21 22 23 24 25 21 H 0.000000 22 H 4.280822 0.000000 23 H 2.473349 2.474953 0.000000 24 H 9.602702 8.001794 9.642423 0.000000 25 H 9.324275 7.449000 9.096242 1.745348 0.000000 26 C 9.558845 9.123577 10.196491 2.672023 3.422189 27 C 9.838555 8.866007 10.135355 2.135789 2.221212 28 H 6.767848 5.947296 6.257862 7.340105 5.961064 29 H 8.678294 7.226319 8.498154 3.470209 1.978384 30 H 4.538471 4.464065 4.981033 5.304432 4.909187 31 H 10.026068 9.933913 10.829479 3.719867 4.314032 32 H 10.146884 9.568904 10.769883 2.549223 3.776580 33 H 9.643661 8.835045 9.944966 3.057341 2.566340 34 H 7.626158 7.895638 8.541313 3.926882 4.211783 35 H 8.004809 8.060088 8.925342 3.484759 4.441221 36 H 8.589870 7.206869 8.131948 5.855125 4.256583 37 H 4.371168 4.389489 4.300011 7.097796 6.184921 38 H 10.915159 9.774116 11.144952 2.472638 2.642261 39 O 6.178646 5.190854 6.489172 4.956106 5.639159 40 H 6.165437 5.189576 6.438269 5.831797 6.526836 41 O 5.072551 6.127266 6.402169 6.380904 7.016798 42 H 5.896577 7.018523 7.317819 6.247320 7.049376 26 27 28 29 30 26 C 0.000000 27 C 1.532231 0.000000 28 H 7.446469 6.733437 0.000000 29 H 3.925318 2.747432 4.256778 0.000000 30 H 5.281787 5.337691 4.260106 4.285336 0.000000 31 H 1.090246 2.189309 7.803976 4.497209 5.858339 32 H 1.092343 2.148002 8.388040 4.710513 5.975333 33 H 2.161037 1.093993 5.985564 2.223914 5.148884 34 H 2.191668 3.010810 6.254483 3.966560 3.609753 35 H 2.202058 3.396030 7.579532 4.922404 4.271921 36 H 6.119660 5.040444 2.478831 2.419342 4.916219 37 H 7.088843 6.822658 2.486192 4.925101 2.426212 38 H 2.178859 1.091111 7.536050 3.393286 6.405520 39 O 5.834544 6.255319 7.921301 6.420306 4.015368 40 H 6.761418 7.204064 8.595670 7.324248 4.704315 41 O 6.093506 6.931594 8.083162 7.249948 3.839518 42 H 5.677364 6.688128 8.531680 7.353171 4.322922 31 32 33 34 35 31 H 0.000000 32 H 1.757846 0.000000 33 H 2.452704 3.043671 0.000000 34 H 2.406567 3.036434 2.977544 0.000000 35 H 2.745032 2.382736 3.886996 1.747166 0.000000 36 H 6.486847 7.018781 4.245256 5.635963 6.917221 37 H 7.523917 7.941443 6.310978 5.423728 6.493747 38 H 2.615379 2.423128 1.760104 4.010749 4.237877 39 O 6.718624 5.803835 6.770473 5.126491 4.189046 40 H 7.633503 6.681561 7.729644 6.029254 5.048340 41 O 6.630399 6.267078 7.224248 4.649354 3.982347 42 H 6.130458 5.780181 7.033267 4.337929 3.489893 36 37 38 39 40 36 H 0.000000 37 H 4.280825 0.000000 38 H 5.611702 7.823280 0.000000 39 O 7.979065 6.202990 7.089693 0.000000 40 H 8.796736 6.762055 8.018906 0.960110 0.000000 41 O 8.558339 5.966923 7.901979 2.706038 2.935452 42 H 8.821233 6.534048 7.615649 3.147523 3.464178 41 42 41 O 0.000000 42 H 0.959546 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3783226 0.2069539 0.1510885 Leave Link 202 at Fri Mar 2 12:44:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2035.9243865940 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031074908 Hartrees. Nuclear repulsion after empirical dispersion term = 2035.9212791032 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.97D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 390.992 Ang**2 GePol: Cavity volume = 493.012 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151511312 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2035.9061279720 Hartrees. Leave Link 301 at Fri Mar 2 12:44:09 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44443 LenP2D= 96091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 12:44:12 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 12:44:13 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000029 -0.000013 Rot= 1.000000 0.000007 -0.000002 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45856856873 Leave Link 401 at Fri Mar 2 12:44:21 2018, MaxMem= 3087007744 cpu: 98.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2019 1694. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-11 for 2045 2040. E= -1479.00149513203 DIIS: error= 1.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00149513203 IErMin= 1 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.28D-03 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -1479.00152333799 Delta-E= -0.000028205964 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00152333799 IErMin= 2 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.101D+01 Coeff: -0.127D-01 0.101D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=2.10D-04 DE=-2.82D-05 OVMax= 4.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.07D+00 E= -1479.00152414998 Delta-E= -0.000000811982 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00152414998 IErMin= 3 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.541D+00 0.512D+00 Coeff: -0.524D-01 0.541D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.46D-04 DE=-8.12D-07 OVMax= 2.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.12D+00 8.44D-01 E= -1479.00152510261 Delta-E= -0.000000952637 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00152510261 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.236D-01 0.160D+00 0.828D+00 Coeff: -0.116D-01 0.236D-01 0.160D+00 0.828D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.33D-07 MaxDP=3.73D-05 DE=-9.53D-07 OVMax= 7.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.11D+00 9.63D-01 9.97D-01 E= -1479.00152515293 Delta-E= -0.000000050312 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00152515293 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.392D-01 0.100D-01 0.291D+00 0.738D+00 Coeff: 0.190D-03-0.392D-01 0.100D-01 0.291D+00 0.738D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.60D-05 DE=-5.03D-08 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.12D+00 9.94D-01 1.06D+00 9.31D-01 E= -1479.00152515793 Delta-E= -0.000000005003 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00152515793 IErMin= 6 ErrMin= 9.11D-07 ErrMax= 9.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-10 BMatP= 4.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.185D-01-0.122D-01 0.408D-01 0.314D+00 0.675D+00 Coeff: 0.113D-02-0.185D-01-0.122D-01 0.408D-01 0.314D+00 0.675D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=6.97D-06 DE=-5.00D-09 OVMax= 6.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.12D+00 1.00D+00 1.08D+00 1.00D+00 CP: 8.56D-01 E= -1479.00152515857 Delta-E= -0.000000000639 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00152515857 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 7.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03-0.125D-02-0.560D-02-0.217D-01 0.248D-01 0.236D+00 Coeff-Com: 0.767D+00 Coeff: 0.332D-03-0.125D-02-0.560D-02-0.217D-01 0.248D-01 0.236D+00 Coeff: 0.767D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.59D-06 DE=-6.39D-10 OVMax= 2.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.12D+00 1.00D+00 1.08D+00 1.03D+00 CP: 9.58D-01 9.10D-01 E= -1479.00152515872 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00152515872 IErMin= 8 ErrMin= 7.69D-08 ErrMax= 7.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 5.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-05 0.156D-02-0.805D-03-0.131D-01-0.232D-01 0.166D-01 Coeff-Com: 0.288D+00 0.731D+00 Coeff: 0.885D-05 0.156D-02-0.805D-03-0.131D-01-0.232D-01 0.166D-01 Coeff: 0.288D+00 0.731D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=3.10D-07 DE=-1.56D-10 OVMax= 1.22D-06 Error on total polarization charges = 0.00932 SCF Done: E(RM062X) = -1479.00152516 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0036 KE= 1.473639709674D+03 PE=-7.551234518626D+03 EE= 2.562687155822D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Fri Mar 2 13:00:22 2018, MaxMem= 3087007744 cpu: 11466.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:00:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48995729D+02 Leave Link 801 at Fri Mar 2 13:00:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:00:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:00:23 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:00:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:00:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44443 LenP2D= 96091. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 13:00:45 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:00:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:05:28 2018, MaxMem= 3087007744 cpu: 3389.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.91668401D-01-3.45504466D-01 7.92259130D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004009353 0.000730529 -0.000365609 2 6 -0.000746732 -0.000017600 -0.000068685 3 6 -0.000518921 0.000306598 -0.000510576 4 6 -0.000395343 -0.000434438 0.000479872 5 6 0.000113416 0.000188664 -0.000555882 6 6 0.000183663 -0.000453829 0.000464196 7 6 0.000466051 -0.000162378 -0.000041068 8 8 0.001003060 0.000037819 0.000879946 9 14 0.002004806 0.000259288 0.000540612 10 1 -0.000056859 0.000066889 0.000024233 11 6 -0.000930187 0.000290684 -0.000524286 12 6 -0.001493360 0.000430088 -0.000246416 13 6 0.000686213 0.000064538 -0.000035408 14 6 0.000603561 -0.000086626 -0.000345487 15 6 0.000521736 0.000057944 0.000092500 16 6 0.000178483 -0.000091536 -0.000518018 17 6 0.000068702 0.000039431 -0.000078717 18 6 -0.000139088 0.000001047 -0.000428887 19 1 0.000072428 -0.000011509 -0.000038188 20 1 0.000056971 0.000005009 0.000030276 21 1 0.000006884 -0.000011882 -0.000061344 22 1 -0.000011481 0.000004374 0.000004776 23 1 -0.000043128 0.000002090 -0.000049030 24 1 -0.000140451 -0.000015721 -0.000047436 25 1 -0.000143700 0.000088173 -0.000056379 26 6 -0.000653436 -0.000087266 0.000463178 27 6 -0.001140371 0.000490905 0.000604712 28 1 0.000079053 -0.000017409 -0.000006590 29 1 -0.000064012 0.000060717 -0.000069485 30 1 -0.000053534 -0.000059870 0.000085110 31 1 -0.000048077 -0.000005775 0.000105545 32 1 -0.000001566 -0.000063784 0.000026196 33 1 -0.000121818 0.000072921 0.000068731 34 1 -0.000148707 0.000022918 -0.000088317 35 1 -0.000020413 0.000055361 -0.000095249 36 1 0.000027622 0.000035931 -0.000083091 37 1 0.000037093 -0.000061412 0.000070051 38 1 -0.000079722 0.000030768 0.000082185 39 8 0.001934797 -0.000406567 -0.000024981 40 1 0.000172114 0.000029550 0.000012762 41 8 0.002526590 -0.001319421 0.000308151 42 1 0.000217018 -0.000065214 -0.000003903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009353 RMS 0.000605528 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:05:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 300 Point Number: 119 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.562145 -0.263831 -1.168970 2 6 1.647663 -0.439422 0.665666 3 6 2.876179 -0.517468 1.331907 4 6 0.490554 -0.497665 1.443048 5 6 2.937662 -0.627626 2.714220 6 6 0.550950 -0.587805 2.825722 7 6 1.774969 -0.649829 3.470132 8 8 -0.296114 -0.413533 -1.185909 9 14 -1.685286 0.377389 -1.347695 10 1 1.285682 1.027564 -1.631139 11 6 1.573356 -1.855394 -2.117622 12 6 3.408105 -0.054152 -1.558628 13 6 -2.435227 0.934251 0.273363 14 6 -3.417143 0.199025 0.944003 15 6 -1.948489 2.088878 0.893914 16 6 -3.883182 0.593830 2.192806 17 6 -2.408972 2.489554 2.140491 18 6 -3.375379 1.737274 2.795023 19 1 -3.821054 -0.694148 0.481262 20 1 -1.187193 2.681329 0.396401 21 1 -4.643051 0.009424 2.696915 22 1 -2.011980 3.384924 2.602517 23 1 -3.734199 2.044311 3.769613 24 1 3.406979 0.478065 -2.517419 25 1 3.955598 0.581252 -0.863753 26 6 2.966705 -2.153108 -2.668398 27 6 3.994979 -1.439846 -1.784294 28 1 1.825290 -0.720650 4.549297 29 1 3.807847 -0.495902 0.789096 30 1 -0.473571 -0.475087 0.971109 31 1 3.146765 -3.227038 -2.722137 32 1 3.045313 -1.759383 -3.684280 33 1 4.105221 -1.980610 -0.839708 34 1 1.244737 -2.599224 -1.388082 35 1 0.802329 -1.808114 -2.881737 36 1 3.903742 -0.687854 3.198903 37 1 -0.372032 -0.609541 3.391463 38 1 4.976099 -1.415635 -2.261095 39 8 -1.387084 1.710634 -2.271005 40 1 -2.141972 2.271440 -2.464529 41 8 -2.873375 -0.537310 -2.025384 42 1 -2.621099 -1.149959 -2.719464 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.26160 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. Point Number120 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:05:28 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.557605 -0.262993 -1.169362 2 6 0 1.645485 -0.439471 0.665476 3 6 0 2.874673 -0.516519 1.330417 4 6 0 0.489408 -0.498986 1.444467 5 6 0 2.938021 -0.627038 2.712593 6 6 0 0.551512 -0.589195 2.827092 7 6 0 1.776364 -0.650327 3.470016 8 8 0 -0.293986 -0.413536 -1.183931 9 14 0 -1.682784 0.377715 -1.347022 10 1 0 1.283649 1.029801 -1.630215 11 6 0 1.570601 -1.854495 -2.119160 12 6 0 3.403701 -0.052864 -1.559378 13 6 0 -2.433220 0.934479 0.273236 14 6 0 -3.415367 0.198791 0.942962 15 6 0 -1.946954 2.089068 0.894181 16 6 0 -3.882651 0.593560 2.191265 17 6 0 -2.408764 2.489673 2.140262 18 6 0 -3.375786 1.737272 2.793752 19 1 0 -3.818505 -0.694543 0.479876 20 1 0 -1.185164 2.681544 0.397457 21 1 0 -4.642804 0.008991 2.694738 22 1 0 -2.012372 3.385084 2.602706 23 1 0 -3.735726 2.044379 3.767904 24 1 0 3.401987 0.477571 -2.519202 25 1 0 3.950591 0.584447 -0.865722 26 6 0 2.964752 -2.153363 -2.667011 27 6 0 3.991600 -1.438385 -1.782525 28 1 0 1.828104 -0.721296 4.549105 29 1 0 3.805684 -0.493679 0.786608 30 1 0 -0.475501 -0.477261 0.974084 31 1 0 3.145070 -3.227373 -2.718369 32 1 0 3.045232 -1.761616 -3.683502 33 1 0 4.100925 -1.978022 -0.837204 34 1 0 1.239343 -2.598548 -1.391056 35 1 0 0.801460 -1.806072 -2.885220 36 1 0 3.904788 -0.686529 3.196000 37 1 0 -0.370754 -0.611793 3.393973 38 1 0 4.973278 -1.414551 -2.258224 39 8 0 -1.382727 1.709711 -2.271060 40 1 0 -2.136066 2.272733 -2.464159 41 8 0 -2.867812 -0.540244 -2.024776 42 1 0 -2.613573 -1.151940 -2.718987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845399 0.000000 3 C 2.836871 1.399638 0.000000 4 C 2.833521 1.395308 2.388055 0.000000 5 C 4.136140 2.428275 1.388034 2.760479 0.000000 6 C 4.134039 2.427298 2.764488 1.386955 2.389553 7 C 4.660656 2.815499 2.408749 2.404581 1.386968 8 O 1.857759 2.680023 4.046351 2.743991 5.066986 9 Si 3.307899 3.974332 5.360853 3.644095 6.232322 10 H 1.399555 2.749524 3.699704 3.524440 4.933766 11 C 1.853419 3.124435 3.923055 3.963057 5.169363 12 C 1.898509 2.861951 2.974182 4.208945 4.335466 13 C 4.409276 4.321738 5.603281 3.459531 6.102378 14 C 5.422694 5.108483 6.342428 3.998208 6.646738 15 C 4.698121 4.399027 5.497952 3.596762 5.877656 16 C 6.451658 5.827132 6.901794 4.567960 6.948612 17 C 5.853449 5.214577 6.132516 4.220854 6.215268 18 C 6.636693 5.872047 6.803614 4.664884 6.742456 19 H 5.639928 5.473088 6.749352 4.418913 7.116195 20 H 4.318333 4.221983 5.251695 3.743820 5.771241 21 H 7.310973 6.622809 7.658329 5.306677 7.607481 22 H 6.346787 5.635601 6.381570 4.763026 6.373036 23 H 7.597362 6.689693 7.496460 5.451496 7.265607 24 H 2.402549 3.750791 4.010715 5.014723 5.367224 25 H 2.556703 2.950676 2.681930 4.300069 3.911180 26 C 2.792223 3.972827 4.320509 5.076272 5.592004 27 C 2.771614 3.534797 3.433332 4.853998 4.687685 28 H 5.743177 3.898121 3.390751 3.388260 2.147924 29 H 2.988795 2.164272 1.078439 3.380902 2.116611 30 H 2.962059 2.143652 3.369299 1.073676 3.833663 31 H 3.702299 4.633741 4.880012 5.641440 6.024945 32 H 3.283261 4.756150 5.169017 5.867072 6.496829 33 H 3.085471 3.264104 2.887605 4.520689 3.972224 34 H 2.367542 3.009299 3.796783 3.607042 4.859247 35 H 2.428378 3.897103 4.871627 4.533436 6.106596 36 H 4.974438 3.401329 2.137859 3.842898 1.082525 37 H 4.966313 3.397001 3.847095 2.133818 3.378240 38 H 3.765439 4.535748 4.253110 5.886703 5.428763 39 O 3.708215 4.734163 6.004348 4.710454 6.997575 40 H 4.663648 5.608101 6.876499 5.463780 7.807291 41 O 4.515852 5.255231 6.650866 4.827864 7.493857 42 H 4.537653 5.486508 6.849983 5.233468 7.784457 6 7 8 9 10 6 C 0.000000 7 C 1.384684 0.000000 8 O 4.102929 5.099180 0.000000 9 Si 4.832206 6.018839 1.606685 0.000000 10 H 4.798412 5.392398 2.184336 3.050432 0.000000 11 C 5.206239 5.721122 2.535291 4.020382 2.939485 12 C 5.259634 5.319774 3.734158 5.109093 2.381555 13 C 4.213358 5.518297 2.918356 1.870394 4.176999 14 C 4.461726 5.836186 3.826439 2.877131 5.421491 15 C 4.141446 5.291721 3.648819 2.832226 4.234550 16 C 4.633032 5.933540 5.028390 4.171987 6.440859 17 C 4.326014 5.398438 4.893993 4.141082 5.475549 18 C 4.564782 5.718619 5.472242 4.675539 6.463926 19 H 4.961610 6.343930 3.907615 3.008089 5.784274 20 H 4.429097 5.414113 3.588106 2.932313 3.596490 21 H 5.230322 6.499344 5.842501 5.023295 7.407436 22 H 4.734843 5.602792 5.632139 4.975263 5.859073 23 H 5.118716 6.142744 6.512111 5.758020 7.440643 24 H 6.151914 6.307577 4.029545 5.219088 2.362755 25 H 5.154419 5.005053 4.371917 5.657676 2.809870 26 C 6.201250 6.429190 3.980690 5.454202 3.746143 27 C 5.814111 5.754780 4.446895 5.973819 3.667170 28 H 2.147665 1.082657 6.120922 6.949710 6.445678 29 H 3.842178 3.367990 4.549368 5.952730 3.810865 30 H 2.121537 3.366084 2.166573 2.752463 3.485429 31 H 6.666233 6.841830 4.700988 6.179436 4.772054 32 H 7.069727 7.349681 4.383555 5.691223 3.887309 33 H 5.287176 5.071342 4.677935 6.265836 4.196774 34 H 4.722645 5.264406 2.677363 4.171200 3.636493 35 H 5.845833 6.532626 2.456327 3.647801 3.138427 36 H 3.374911 2.146296 6.073551 7.279603 5.754000 37 H 1.082793 2.148810 4.582838 5.017727 5.538443 38 H 6.789231 6.604319 5.468108 6.953105 4.470192 39 O 5.917551 6.964883 2.622096 1.648664 2.825336 40 H 6.588706 7.685429 3.499755 2.246008 3.732933 41 O 5.935890 7.195361 2.710656 1.645081 4.455934 42 H 6.410416 7.604401 2.877867 2.255771 4.597146 11 12 13 14 15 11 C 0.000000 12 C 2.630491 0.000000 13 C 5.434382 6.197013 0.000000 14 C 6.201004 7.268062 1.397993 0.000000 15 C 6.083182 6.263971 1.398250 2.394111 0.000000 16 C 7.369579 8.220469 2.428150 1.390128 2.768735 17 C 7.269788 7.344153 2.430023 2.773972 1.387974 18 C 7.842464 8.253228 2.808187 2.407056 2.402851 19 H 6.094501 7.531970 2.148355 1.083981 3.379770 20 H 5.873946 5.688925 2.150653 3.381633 1.085397 21 H 8.077908 9.102064 3.406239 2.147404 3.851796 22 H 7.911188 7.646978 3.407199 3.856891 2.145459 23 H 8.832657 9.151490 3.891157 3.389560 3.385260 24 H 2.992079 1.096643 6.485068 7.651184 6.546699 25 H 3.630963 1.089225 6.494057 7.594564 6.335785 26 C 1.527455 2.414876 6.878802 7.698730 7.403051 27 C 2.479456 1.521541 7.150870 8.060507 7.407705 28 H 6.768766 6.343727 6.259674 6.429993 5.958832 29 H 3.910358 2.420653 6.420834 7.255863 6.306743 30 H 3.956193 4.652607 2.513337 3.016758 2.959325 31 H 2.173200 3.389346 7.575489 8.257317 8.200230 32 H 2.151820 2.749588 7.275860 8.184541 7.791333 33 H 2.839226 2.171150 7.239529 8.025095 7.491045 34 H 1.092467 3.345637 5.360957 5.910928 6.111345 35 H 1.086633 3.406355 5.286740 6.037888 6.083566 36 H 5.921443 4.823509 7.165233 7.710035 6.873514 37 H 5.975601 6.252568 4.047681 3.991762 4.003501 38 H 3.433817 2.192293 8.172052 9.122491 8.372731 39 O 4.631283 5.150054 2.859714 4.091998 3.237440 40 H 5.558094 6.075858 3.061463 4.188833 3.368671 41 O 4.629868 6.307615 2.764875 3.107002 4.035043 42 H 4.284937 6.225773 3.652269 3.984623 4.899336 16 17 18 19 20 16 C 0.000000 17 C 2.402122 0.000000 18 C 1.388518 1.388628 0.000000 19 H 2.142937 3.857912 3.385817 0.000000 20 H 3.854070 2.138079 3.381228 4.282434 0.000000 21 H 1.083069 3.384104 2.145250 2.465774 4.937136 22 H 3.385237 1.082932 2.147249 4.940838 2.458123 23 H 2.147615 2.146702 1.082978 4.280149 4.274489 24 H 8.675707 7.715179 8.703593 7.905936 5.865692 25 H 8.408622 7.287470 8.270221 7.987822 5.689412 26 C 8.833762 8.575682 9.228185 7.618637 7.070296 27 C 9.051167 8.472458 9.236097 8.165139 6.965990 28 H 6.316722 5.836428 6.017166 6.960139 6.155914 29 H 7.890859 7.025108 7.783270 7.633001 5.928073 30 H 3.773176 3.728294 4.077622 3.386316 3.288490 31 H 9.385782 9.334666 9.876880 8.070649 7.960816 32 H 9.383779 9.040783 9.768650 8.098349 7.368320 33 H 8.917519 8.438107 9.104310 8.130153 7.153927 34 H 7.018361 7.188107 7.590216 5.719043 6.079176 35 H 7.312307 7.349452 7.890210 5.822667 5.904350 36 H 7.955647 7.145892 7.683969 8.186981 6.714415 37 H 3.902922 3.917188 3.861164 4.515063 4.526416 38 H 10.112267 9.438442 10.254917 9.236399 7.858565 39 O 5.235242 4.595744 5.442919 4.391025 2.846836 40 H 5.248158 4.617589 5.428560 4.505849 3.043056 41 O 4.482233 5.170944 5.353815 2.683451 4.367887 42 H 5.363572 6.075821 6.270471 3.448738 5.142779 21 22 23 24 25 21 H 0.000000 22 H 4.280846 0.000000 23 H 2.473314 2.474898 0.000000 24 H 9.598093 8.000179 9.639996 0.000000 25 H 9.319574 7.445166 9.092928 1.745389 0.000000 26 C 9.555053 9.122284 10.194389 2.671111 3.422298 27 C 9.833296 8.862493 10.131557 2.135701 2.221274 28 H 6.770868 5.949796 6.262223 7.339983 5.960727 29 H 8.675863 7.224458 8.497219 3.469103 1.978269 30 H 4.534701 4.464537 4.979273 5.305625 4.909419 31 H 10.021315 9.931648 10.826285 3.719178 4.314063 32 H 10.145092 9.569968 10.769885 2.548887 3.776714 33 H 9.637200 8.829965 9.939810 3.057379 2.567034 34 H 7.621852 7.894785 8.539493 3.925844 4.214059 35 H 8.004399 8.061209 8.926146 3.480192 4.439592 36 H 8.590480 7.207136 8.134026 5.854184 4.256179 37 H 4.373181 4.392725 4.303267 7.098305 6.184660 38 H 10.909965 9.770591 11.141147 2.473296 2.642148 39 O 6.178972 5.192006 6.489814 4.947043 5.628986 40 H 6.166237 5.189003 6.438141 5.821998 6.515574 41 O 5.072087 6.128096 6.402241 6.371089 7.007064 42 H 5.896944 7.019006 7.318158 6.235558 7.038315 26 27 28 29 30 26 C 0.000000 27 C 1.532294 0.000000 28 H 7.444132 6.729373 0.000000 29 H 3.922907 2.743625 4.256644 0.000000 30 H 5.282256 5.336444 4.259920 4.285319 0.000000 31 H 1.090252 2.189269 7.799423 4.493814 5.857121 32 H 1.092336 2.147976 8.386863 4.708273 5.978146 33 H 2.160978 1.093980 5.979749 2.219731 5.145553 34 H 2.191640 3.012332 6.257493 3.969735 3.610323 35 H 2.201830 3.395308 7.582870 4.922404 4.276751 36 H 6.116385 5.035726 2.478855 2.419128 4.916058 37 H 7.087846 6.819789 2.486221 4.924931 2.425888 38 H 2.178790 1.091123 7.530767 3.388552 6.404336 39 O 5.829296 6.247604 7.920473 6.412791 4.017072 40 H 6.756465 7.196200 8.594459 7.316073 4.705471 41 O 6.085509 6.922201 8.080861 7.241657 3.836702 42 H 5.667738 6.677373 8.528722 7.343662 4.320338 31 32 33 34 35 31 H 0.000000 32 H 1.757809 0.000000 33 H 2.452207 3.043473 0.000000 34 H 2.406029 3.035951 2.980009 0.000000 35 H 2.745986 2.381962 3.887210 1.747079 0.000000 36 H 6.481730 7.015853 4.239476 5.639281 6.918472 37 H 7.520839 7.942400 6.305978 5.425506 6.498358 38 H 2.615417 2.422650 1.760056 4.011995 4.236800 39 O 6.713854 5.801028 6.762083 5.119644 4.184328 40 H 7.629298 6.678968 7.721137 6.022816 5.044106 41 O 6.622422 6.261566 7.213933 4.637557 3.975707 42 H 6.121224 5.772700 7.021965 4.324469 3.481088 36 37 38 39 40 36 H 0.000000 37 H 4.280776 0.000000 38 H 5.605376 7.819874 0.000000 39 O 7.974242 6.205326 7.082372 0.000000 40 H 8.791277 6.764210 8.011320 0.960104 0.000000 41 O 8.552544 5.966847 7.893137 2.707107 2.939617 42 H 8.814346 6.533779 7.605365 3.147168 3.467180 41 42 41 O 0.000000 42 H 0.959551 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3784614 0.2071995 0.1512547 Leave Link 202 at Fri Mar 2 13:05:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2036.6538905081 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031087886 Hartrees. Nuclear repulsion after empirical dispersion term = 2036.6507817195 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 390.882 Ang**2 GePol: Cavity volume = 492.867 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151461028 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2036.6356356167 Hartrees. Leave Link 301 at Fri Mar 2 13:05:29 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44448 LenP2D= 96104. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 13:05:32 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:05:32 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000029 -0.000012 Rot= 1.000000 0.000008 -0.000002 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45862800340 Leave Link 401 at Fri Mar 2 13:05:41 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2610 843. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-11 for 2044 2041. E= -1479.00167656142 DIIS: error= 1.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00167656142 IErMin= 1 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.22D-03 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 E= -1479.00170437928 Delta-E= -0.000027817860 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00170437928 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.102D+01 Coeff: -0.167D-01 0.102D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=2.01D-04 DE=-2.78D-05 OVMax= 4.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 1.00D+00 1.07D+00 E= -1479.00170518857 Delta-E= -0.000000809288 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00170518857 IErMin= 3 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.541D+00 0.511D+00 Coeff: -0.529D-01 0.541D+00 0.511D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=1.42D-04 DE=-8.09D-07 OVMax= 2.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.12D+00 8.41D-01 E= -1479.00170609188 Delta-E= -0.000000903306 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00170609188 IErMin= 4 ErrMin= 4.61D-06 ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.201D-01 0.159D+00 0.832D+00 Coeff: -0.111D-01 0.201D-01 0.159D+00 0.832D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=3.57D-05 DE=-9.03D-07 OVMax= 6.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.11D+00 9.59D-01 9.97D-01 E= -1479.00170613990 Delta-E= -0.000000048025 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00170613990 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.396D-01 0.108D-01 0.296D+00 0.733D+00 Coeff: 0.274D-03-0.396D-01 0.108D-01 0.296D+00 0.733D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.54D-05 DE=-4.80D-08 OVMax= 1.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.12D+00 9.90D-01 1.06D+00 9.27D-01 E= -1479.00170614498 Delta-E= -0.000000005078 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00170614498 IErMin= 6 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 4.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.183D-01-0.118D-01 0.424D-01 0.312D+00 0.674D+00 Coeff: 0.113D-02-0.183D-01-0.118D-01 0.424D-01 0.312D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=6.77D-06 DE=-5.08D-09 OVMax= 6.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.65D-08 CP: 1.00D+00 1.12D+00 9.98D-01 1.08D+00 1.00D+00 CP: 8.53D-01 E= -1479.00170614543 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00170614543 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 6.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.110D-02-0.550D-02-0.219D-01 0.239D-01 0.234D+00 Coeff-Com: 0.770D+00 Coeff: 0.319D-03-0.110D-02-0.550D-02-0.219D-01 0.239D-01 0.234D+00 Coeff: 0.770D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.55D-06 DE=-4.51D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.12D+00 1.00D+00 1.08D+00 1.03D+00 CP: 9.54D-01 9.12D-01 E= -1479.00170614558 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 7.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00170614558 IErMin= 8 ErrMin= 7.51D-08 ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-12 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-05 0.159D-02-0.828D-03-0.133D-01-0.233D-01 0.161D-01 Coeff-Com: 0.290D+00 0.730D+00 Coeff: 0.488D-05 0.159D-02-0.828D-03-0.133D-01-0.233D-01 0.161D-01 Coeff: 0.290D+00 0.730D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=3.02D-07 DE=-1.46D-10 OVMax= 1.17D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00170615 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.473645294463D+03 PE=-7.552687375065D+03 EE= 2.563404738839D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Fri Mar 2 13:21:35 2018, MaxMem= 3087007744 cpu: 11394.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50280206D+02 Leave Link 801 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:21:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44448 LenP2D= 96104. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Fri Mar 2 13:21:59 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:21:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:26:41 2018, MaxMem= 3087007744 cpu: 3378.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.60810029D-01-3.34254381D-01 8.02100561D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003721283 0.000689997 -0.000299845 2 6 -0.000691920 -0.000014326 -0.000054280 3 6 -0.000475111 0.000320866 -0.000474741 4 6 -0.000361849 -0.000437545 0.000457562 5 6 0.000123631 0.000200106 -0.000519640 6 6 0.000188733 -0.000463806 0.000441389 7 6 0.000456816 -0.000166018 -0.000037027 8 8 0.000861736 -0.000035785 0.000861022 9 14 0.001846340 0.000241271 0.000491317 10 1 -0.000058875 0.000061754 0.000024372 11 6 -0.000895955 0.000292361 -0.000492735 12 6 -0.001414476 0.000424222 -0.000250826 13 6 0.000638206 0.000085178 -0.000047907 14 6 0.000569513 -0.000068255 -0.000341612 15 6 0.000492732 0.000068773 0.000084232 16 6 0.000172482 -0.000086555 -0.000499788 17 6 0.000068098 0.000038881 -0.000072412 18 6 -0.000129242 -0.000001677 -0.000410190 19 1 0.000068424 -0.000009357 -0.000038023 20 1 0.000053696 0.000006088 0.000028653 21 1 0.000007150 -0.000011713 -0.000058959 22 1 -0.000010452 0.000003777 0.000005440 23 1 -0.000040573 0.000001203 -0.000046563 24 1 -0.000134360 -0.000014430 -0.000046425 25 1 -0.000135235 0.000084901 -0.000056037 26 6 -0.000637709 -0.000084890 0.000448756 27 6 -0.001092490 0.000475057 0.000565019 28 1 0.000076082 -0.000018139 -0.000006202 29 1 -0.000059604 0.000062520 -0.000064832 30 1 -0.000049097 -0.000060222 0.000080014 31 1 -0.000047866 -0.000005197 0.000103089 32 1 -0.000002796 -0.000062927 0.000025565 33 1 -0.000116151 0.000071141 0.000064811 34 1 -0.000143969 0.000023751 -0.000085758 35 1 -0.000019217 0.000057719 -0.000089477 36 1 0.000027343 0.000037535 -0.000077960 37 1 0.000036693 -0.000062986 0.000066311 38 1 -0.000076701 0.000029342 0.000076842 39 8 0.001883414 -0.000395991 -0.000026811 40 1 0.000170416 0.000029540 0.000012135 41 8 0.002363349 -0.001231727 0.000260053 42 1 0.000210079 -0.000074436 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721283 RMS 0.000568231 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:26:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 300 Point Number: 120 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.557605 -0.262993 -1.169362 2 6 1.645485 -0.439471 0.665476 3 6 2.874673 -0.516519 1.330417 4 6 0.489408 -0.498986 1.444467 5 6 2.938021 -0.627038 2.712593 6 6 0.551512 -0.589195 2.827092 7 6 1.776364 -0.650327 3.470016 8 8 -0.293986 -0.413536 -1.183931 9 14 -1.682784 0.377715 -1.347022 10 1 1.283649 1.029801 -1.630215 11 6 1.570601 -1.854495 -2.119160 12 6 3.403701 -0.052864 -1.559378 13 6 -2.433220 0.934479 0.273236 14 6 -3.415367 0.198791 0.942962 15 6 -1.946954 2.089068 0.894181 16 6 -3.882651 0.593560 2.191265 17 6 -2.408764 2.489673 2.140262 18 6 -3.375786 1.737272 2.793752 19 1 -3.818505 -0.694543 0.479876 20 1 -1.185164 2.681544 0.397457 21 1 -4.642804 0.008991 2.694738 22 1 -2.012372 3.385084 2.602706 23 1 -3.735726 2.044379 3.767904 24 1 3.401987 0.477571 -2.519202 25 1 3.950591 0.584447 -0.865722 26 6 2.964752 -2.153363 -2.667011 27 6 3.991600 -1.438385 -1.782525 28 1 1.828104 -0.721296 4.549105 29 1 3.805684 -0.493679 0.786608 30 1 -0.475501 -0.477261 0.974084 31 1 3.145070 -3.227373 -2.718369 32 1 3.045232 -1.761616 -3.683502 33 1 4.100925 -1.978022 -0.837204 34 1 1.239343 -2.598548 -1.391056 35 1 0.801460 -1.806072 -2.885220 36 1 3.904788 -0.686529 3.196000 37 1 -0.370754 -0.611793 3.393973 38 1 4.973278 -1.414551 -2.258224 39 8 -1.382727 1.709711 -2.271060 40 1 -2.136066 2.272733 -2.464159 41 8 -2.867812 -0.540244 -2.024776 42 1 -2.613573 -1.151940 -2.718987 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.37311 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. Point Number121 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:26:41 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.553153 -0.262156 -1.169698 2 6 0 1.643355 -0.439513 0.665320 3 6 0 2.873219 -0.515469 1.328954 4 6 0 0.488302 -0.500394 1.445899 5 6 0 2.938435 -0.626379 2.710986 6 6 0 0.552125 -0.590699 2.828468 7 6 0 1.777811 -0.650866 3.469907 8 8 0 -0.292067 -0.413711 -1.181883 9 14 0 -1.680351 0.378035 -1.346376 10 1 0 1.281428 1.031963 -1.629228 11 6 0 1.567798 -1.853538 -2.120688 12 6 0 3.399292 -0.051521 -1.560184 13 6 0 -2.431249 0.934786 0.273061 14 6 0 -3.413599 0.198603 0.941873 15 6 0 -1.945424 2.089305 0.894436 16 6 0 -3.882109 0.593292 2.189693 17 6 0 -2.408546 2.489797 2.140040 18 6 0 -3.376184 1.737262 2.792469 19 1 0 -3.815965 -0.694879 0.478416 20 1 0 -1.183142 2.681813 0.398511 21 1 0 -4.642535 0.008540 2.692525 22 1 0 -2.012747 3.385230 2.602930 23 1 0 -3.737240 2.044415 3.766189 24 1 0 3.396933 0.477099 -2.521051 25 1 0 3.945609 0.587704 -0.867789 26 6 0 2.962738 -2.153625 -2.665588 27 6 0 3.988178 -1.436889 -1.780779 28 1 0 1.830971 -0.722010 4.548916 29 1 0 3.803570 -0.491256 0.784149 30 1 0 -0.477376 -0.479576 0.977042 31 1 0 3.143288 -3.227717 -2.714478 32 1 0 3.045102 -1.763941 -3.682713 33 1 0 4.096595 -1.975354 -0.834702 34 1 0 1.233806 -2.597823 -1.394089 35 1 0 0.800573 -1.803829 -2.888700 36 1 0 3.905888 -0.685064 3.193121 37 1 0 -0.369421 -0.614239 3.396492 38 1 0 4.970407 -1.413457 -2.255388 39 8 0 -1.378238 1.708756 -2.271122 40 1 0 -2.129918 2.274120 -2.463807 41 8 0 -2.862314 -0.543142 -2.024255 42 1 0 -2.605920 -1.154281 -2.718173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845774 0.000000 3 C 2.837253 1.399552 0.000000 4 C 2.834081 1.395407 2.387831 0.000000 5 C 4.136589 2.428354 1.388008 2.760338 0.000000 6 C 4.134650 2.427520 2.764359 1.386984 2.389466 7 C 4.661277 2.815752 2.408720 2.404596 1.386942 8 O 1.851474 2.675572 4.041497 2.742577 5.063181 9 Si 3.301000 3.970179 5.356374 3.643006 6.229303 10 H 1.399909 2.749760 3.698538 3.526128 4.932872 11 C 1.853940 3.125222 3.923593 3.964449 5.170071 12 C 1.898704 2.861244 2.973065 4.208549 4.334252 13 C 4.403371 4.317982 5.599601 3.458189 6.100346 14 C 5.416609 5.104553 6.339070 3.995932 6.645200 15 C 4.693618 4.396220 5.494813 3.596342 5.875957 16 C 6.446655 5.824187 6.899615 4.566165 6.948320 17 C 5.850014 5.212826 6.130785 4.220759 6.215041 18 C 6.632857 5.870169 6.802331 4.664183 6.742985 19 H 5.633023 5.468484 6.745427 4.415944 7.114139 20 H 4.314341 4.219354 5.248085 3.743954 5.768801 21 H 7.305928 6.619874 7.656401 5.304581 7.607533 22 H 6.344430 5.634721 6.380528 4.763617 6.373295 23 H 7.594175 6.688505 7.496085 5.451147 7.267133 24 H 2.402535 3.750756 4.010237 5.015209 5.366758 25 H 2.556806 2.950588 2.681919 4.300010 3.911014 26 C 2.793255 3.971637 4.318326 5.075464 5.589331 27 C 2.771780 3.532188 3.429663 4.851557 4.683465 28 H 5.743796 3.898375 3.390737 3.388301 2.147931 29 H 2.989043 2.164099 1.078402 3.380680 2.116464 30 H 2.962906 2.143893 3.369216 1.073682 3.833520 31 H 3.702626 4.631082 4.876328 5.638793 6.020348 32 H 3.285806 4.756511 5.167691 5.868257 6.494984 33 H 3.084861 3.259948 2.882590 4.516241 3.966482 34 H 2.368053 3.011178 3.799847 3.608395 4.862509 35 H 2.428601 3.899064 4.872817 4.537093 6.108464 36 H 4.974776 3.401342 2.137823 3.842757 1.082526 37 H 4.966925 3.397219 3.846971 2.133884 3.378161 38 H 3.765878 4.533031 4.248774 5.884086 5.423400 39 O 3.700092 4.729459 5.998551 4.709625 6.993420 40 H 4.655365 5.602930 6.870096 5.462491 7.802536 41 O 4.506170 5.248390 6.643878 4.823943 7.488532 42 H 4.526759 5.478618 6.841658 5.228888 7.777809 6 7 8 9 10 6 C 0.000000 7 C 1.384691 0.000000 8 O 4.102061 5.097037 0.000000 9 Si 4.832362 6.017815 1.606627 0.000000 10 H 4.799580 5.392540 2.183112 3.046270 0.000000 11 C 5.207735 5.722349 2.532500 4.016210 2.941030 12 C 5.259025 5.318856 3.728328 5.102255 2.379927 13 C 4.213993 5.518179 2.917431 1.869866 4.172783 14 C 4.461973 5.836377 3.824817 2.876183 5.417410 15 C 4.142542 5.291887 3.648257 2.831951 4.230771 16 C 4.633821 5.934776 5.026925 4.171074 6.437290 17 C 4.327697 5.399805 4.893364 4.140641 5.472529 18 C 4.566433 5.720641 5.471191 4.674761 6.460820 19 H 4.961231 6.343602 3.905573 3.006968 5.779927 20 H 4.430031 5.413637 3.588025 2.932446 3.592748 21 H 5.230876 6.500768 5.840882 5.022329 7.403937 22 H 4.736819 5.604467 5.631830 4.975011 5.856673 23 H 5.120723 6.145577 6.511145 5.757251 7.437917 24 H 6.152274 6.307570 4.024380 5.212339 2.361902 25 H 5.154288 5.004899 4.365706 5.650170 2.806245 26 C 6.199875 6.427024 3.977743 5.450495 3.748175 27 C 5.810995 5.750936 4.441404 5.967819 3.666700 28 H 2.147703 1.082658 6.119182 6.949384 6.445765 29 H 3.842008 3.367859 4.543736 5.947116 3.808646 30 H 2.121320 3.365944 2.167864 2.753347 3.488666 31 H 6.662751 6.837493 4.697781 6.175811 4.773800 32 H 7.070143 7.348805 4.383375 5.690029 3.891584 33 H 5.281984 5.065638 4.671148 6.258862 4.195282 34 H 4.724746 5.267356 2.672763 4.165371 3.637705 35 H 5.849738 6.535764 2.457543 3.646131 3.139937 36 H 3.374848 2.146274 6.069359 7.276213 5.752480 37 H 1.082798 2.148798 4.583417 5.019755 5.540140 38 H 6.785553 6.599486 5.463107 6.947540 4.469979 39 O 5.917738 6.963324 2.621274 1.648408 2.818493 40 H 6.588529 7.683414 3.499352 2.246309 3.725152 41 O 5.933766 7.192230 2.707861 1.644726 4.450573 42 H 6.407504 7.600188 2.874464 2.255326 4.590963 11 12 13 14 15 11 C 0.000000 12 C 2.629791 0.000000 13 C 5.431129 6.191026 0.000000 14 C 6.197167 7.262116 1.397958 0.000000 15 C 6.081094 6.258936 1.398230 2.394273 0.000000 16 C 7.366671 8.215604 2.427981 1.390085 2.768843 17 C 7.268402 7.340363 2.429853 2.774042 1.387950 18 C 7.840657 8.249388 2.807897 2.406985 2.402819 19 H 6.089559 7.525273 2.148352 1.083974 3.379893 20 H 5.872260 5.683863 2.150724 3.381791 1.085395 21 H 8.074812 9.097259 3.406101 2.147368 3.851897 22 H 7.910598 7.644145 3.407068 3.856954 2.145439 23 H 8.831352 9.148403 3.890865 3.389473 3.385201 24 H 2.989631 1.096682 6.479525 7.645439 6.542594 25 H 3.630896 1.089257 6.487397 7.588426 6.329653 26 C 1.527359 2.414816 6.875248 7.694441 7.400424 27 C 2.479390 1.521411 7.145078 8.054438 7.402598 28 H 6.770024 6.342735 6.260545 6.431469 5.959855 29 H 3.910571 2.419236 6.416212 7.251779 6.302570 30 H 3.958085 4.652881 2.512694 3.013730 2.959922 31 H 2.173276 3.389123 7.571479 8.252354 8.196950 32 H 2.151832 2.750084 7.274730 8.182493 7.791222 33 H 2.839615 2.171103 7.232483 8.017813 7.484475 34 H 1.092454 3.346725 5.356430 5.905513 6.108520 35 H 1.086714 3.404244 5.285965 6.036743 6.083511 36 H 5.921872 4.822025 7.163098 7.708688 6.871603 37 H 5.977286 6.252078 4.050486 3.994107 4.006647 38 H 3.433593 2.192391 8.166505 9.116620 8.367762 39 O 4.625116 5.140895 2.860198 4.092261 3.238406 40 H 5.552333 6.066078 3.061872 4.189781 3.368380 41 O 4.620858 6.297996 2.765456 3.106769 4.035990 42 H 4.273859 6.214466 3.652696 3.984793 4.899800 16 17 18 19 20 16 C 0.000000 17 C 2.402205 0.000000 18 C 1.388513 1.388631 0.000000 19 H 2.142948 3.857977 3.385788 0.000000 20 H 3.854176 2.138085 3.381219 4.282545 0.000000 21 H 1.083062 3.384167 2.145254 2.465826 4.937235 22 H 3.385291 1.082924 2.147250 4.940895 2.458151 23 H 2.147577 2.146661 1.082975 4.280115 4.274453 24 H 8.671162 7.712347 8.700380 7.899128 5.861884 25 H 8.403653 7.282875 8.266052 7.981185 5.682683 26 C 8.830132 8.573571 9.225580 7.613377 7.068131 27 C 9.045866 8.468161 9.231666 8.158381 6.961003 28 H 6.319433 5.838826 6.020596 6.961149 6.156033 29 H 7.888058 7.022499 7.781292 7.628384 5.923206 30 H 3.770116 3.728158 4.075934 3.382479 3.290469 31 H 9.381216 9.331623 9.873247 8.064803 7.958093 32 H 9.382321 9.041074 9.768281 8.095192 7.368796 33 H 8.910927 8.432291 9.098479 8.122346 7.147422 34 H 7.014221 7.186144 7.587637 5.712062 6.076973 35 H 7.311893 7.349959 7.890520 5.820624 5.904394 36 H 7.955750 7.145683 7.684839 8.185153 6.711477 37 H 3.905570 3.920682 3.864586 4.516673 4.529238 38 H 10.107067 9.434199 10.250534 9.229862 7.853698 39 O 5.235695 4.596728 5.443579 4.390892 2.848130 40 H 5.248849 4.617310 5.428612 4.507148 3.042279 41 O 4.482055 5.171651 5.353983 2.682506 4.369181 42 H 5.363750 6.076224 6.270686 3.448686 5.143309 21 22 23 24 25 21 H 0.000000 22 H 4.280870 0.000000 23 H 2.473277 2.474839 0.000000 24 H 9.593433 7.998565 9.637545 0.000000 25 H 9.314906 7.441374 9.089660 1.745438 0.000000 26 C 9.551152 9.120946 10.192203 2.670229 3.422426 27 C 9.827966 8.858941 10.127705 2.135632 2.221338 28 H 6.773933 5.952348 6.266637 7.339927 5.960515 29 H 8.673430 7.222510 8.496235 3.468056 1.978188 30 H 4.530970 4.465155 4.977609 5.306802 4.909713 31 H 10.016391 9.929281 10.822943 3.718523 4.314096 32 H 10.143230 9.571056 10.769860 2.548627 3.776896 33 H 9.630657 8.824809 9.934572 3.057421 2.567715 34 H 7.617409 7.893870 8.537572 3.924831 4.216449 35 H 8.003886 8.062203 8.926829 3.475468 4.437878 36 H 8.591112 7.207347 8.136084 5.853325 4.255879 37 H 4.375263 4.396137 4.306661 7.098856 6.184516 38 H 10.904704 9.767041 11.137296 2.473984 2.642023 39 O 6.179334 5.193222 6.490507 4.937783 5.618669 40 H 6.167159 5.188460 6.438097 5.811939 6.504098 41 O 5.071642 6.129006 6.402358 6.361278 6.997430 42 H 5.897084 7.019484 7.318366 6.223705 7.027159 26 27 28 29 30 26 C 0.000000 27 C 1.532359 0.000000 28 H 7.441740 6.725298 0.000000 29 H 3.920606 2.739919 4.256509 0.000000 30 H 5.282573 5.335091 4.259756 4.285305 0.000000 31 H 1.090258 2.189223 7.794719 4.490499 5.855665 32 H 1.092328 2.147954 8.385670 4.706151 5.980866 33 H 2.160915 1.093966 5.973883 2.215647 5.142079 34 H 2.191627 3.013944 6.260558 3.973163 3.610730 35 H 2.201612 3.394548 7.586184 4.922465 4.281444 36 H 6.113156 5.031073 2.478876 2.418921 4.915916 37 H 7.086735 6.816858 2.486246 4.924765 2.425598 38 H 2.178726 1.091135 7.525470 3.383895 6.403051 39 O 5.823888 6.239707 7.919632 6.405144 4.018822 40 H 6.751355 7.188130 8.593236 7.307722 4.706717 41 O 6.077515 6.912836 8.078706 7.233521 3.834026 42 H 5.657863 6.666386 8.525458 7.333991 4.317469 31 32 33 34 35 31 H 0.000000 32 H 1.757771 0.000000 33 H 2.451686 3.043271 0.000000 34 H 2.405477 3.035449 2.982606 0.000000 35 H 2.747022 2.381167 3.887427 1.746992 0.000000 36 H 6.476603 7.012990 4.233743 5.642797 6.919767 37 H 7.517536 7.943294 6.300868 5.427210 6.502896 38 H 2.615467 2.422167 1.760006 4.013320 4.235680 39 O 6.708915 5.798116 6.753501 5.112591 4.179339 40 H 7.624943 6.676264 7.712424 6.016209 5.039641 41 O 6.614424 6.256069 7.203657 4.625691 3.969047 42 H 6.111673 5.765074 7.010373 4.310512 3.472058 36 37 38 39 40 36 H 0.000000 37 H 4.280729 0.000000 38 H 5.599108 7.816409 0.000000 39 O 7.969336 6.207727 7.074868 0.000000 40 H 8.785701 6.766467 8.003516 0.960097 0.000000 41 O 8.546912 5.966915 7.884312 2.708223 2.943905 42 H 8.807224 6.533200 7.594871 3.147069 3.470622 41 42 41 O 0.000000 42 H 0.959557 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3785916 0.2074453 0.1514205 Leave Link 202 at Fri Mar 2 13:26:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2037.3762023883 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031101192 Hartrees. Nuclear repulsion after empirical dispersion term = 2037.3730922692 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3500 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 390.771 Ang**2 GePol: Cavity volume = 492.723 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151409273 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2037.3579513419 Hartrees. Leave Link 301 at Fri Mar 2 13:26:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44457 LenP2D= 96135. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 13:26:45 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:26:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000029 -0.000011 Rot= 1.000000 0.000009 -0.000003 -0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45868777679 Leave Link 401 at Fri Mar 2 13:26:53 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2352 706. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-11 for 2049 2044. E= -1479.00184770916 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00184770916 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.15D-03 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 1.00D+00 E= -1479.00187526413 Delta-E= -0.000027554967 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00187526413 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.102D+01 Coeff: -0.215D-01 0.102D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=1.92D-04 DE=-2.76D-05 OVMax= 4.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 1.00D+00 1.08D+00 E= -1479.00187607830 Delta-E= -0.000000814166 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00187607830 IErMin= 3 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.542D+00 0.511D+00 Coeff: -0.534D-01 0.542D+00 0.511D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.37D-04 DE=-8.14D-07 OVMax= 2.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.12D+00 8.37D-01 E= -1479.00187693050 Delta-E= -0.000000852205 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00187693050 IErMin= 4 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.157D-01 0.158D+00 0.837D+00 Coeff: -0.106D-01 0.157D-01 0.158D+00 0.837D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=3.41D-05 DE=-8.52D-07 OVMax= 6.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.00D+00 1.11D+00 9.57D-01 9.96D-01 E= -1479.00187697680 Delta-E= -0.000000046299 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00187697680 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.401D-01 0.118D-01 0.301D+00 0.727D+00 Coeff: 0.378D-03-0.401D-01 0.118D-01 0.301D+00 0.727D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=1.48D-05 DE=-4.63D-08 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.12D+00 9.87D-01 1.06D+00 9.21D-01 E= -1479.00187698134 Delta-E= -0.000000004540 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00187698134 IErMin= 6 ErrMin= 8.34D-07 ErrMax= 8.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.182D-01-0.112D-01 0.441D-01 0.310D+00 0.674D+00 Coeff: 0.113D-02-0.182D-01-0.112D-01 0.441D-01 0.310D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=6.55D-06 DE=-4.54D-09 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 1.00D+00 1.12D+00 9.94D-01 1.08D+00 9.96D-01 CP: 8.50D-01 E= -1479.00187698199 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00187698199 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 6.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.922D-03-0.542D-02-0.221D-01 0.228D-01 0.232D+00 Coeff-Com: 0.774D+00 Coeff: 0.304D-03-0.922D-03-0.542D-02-0.221D-01 0.228D-01 0.232D+00 Coeff: 0.774D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.52D-06 DE=-6.53D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.12D+00 9.96D-01 1.08D+00 1.02D+00 CP: 9.50D-01 9.13D-01 E= -1479.00187698209 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00187698209 IErMin= 8 ErrMin= 7.32D-08 ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-06 0.162D-02-0.867D-03-0.136D-01-0.233D-01 0.158D-01 Coeff-Com: 0.292D+00 0.728D+00 Coeff: 0.421D-06 0.162D-02-0.867D-03-0.136D-01-0.233D-01 0.158D-01 Coeff: 0.292D+00 0.728D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=2.94D-07 DE=-9.41D-11 OVMax= 1.12D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00187698 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0036 KE= 1.473651036734D+03 PE=-7.554126557026D+03 EE= 2.564115691968D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Fri Mar 2 13:42:51 2018, MaxMem= 3087007744 cpu: 11427.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 13:42:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51447506D+02 Leave Link 801 at Fri Mar 2 13:42:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 13:42:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 13:42:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 13:42:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 13:42:52 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44457 LenP2D= 96135. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Fri Mar 2 13:43:14 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 13:43:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 13:47:57 2018, MaxMem= 3087007744 cpu: 3386.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.31522617D-01-3.23198330D-01 8.14362838D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003438763 0.000646956 -0.000236274 2 6 -0.000636333 -0.000010864 -0.000040029 3 6 -0.000430658 0.000335099 -0.000438490 4 6 -0.000327373 -0.000439929 0.000435081 5 6 0.000133991 0.000211990 -0.000482443 6 6 0.000193963 -0.000473589 0.000418492 7 6 0.000447361 -0.000169557 -0.000032457 8 8 0.000727612 -0.000104729 0.000841299 9 14 0.001689564 0.000220816 0.000442046 10 1 -0.000060332 0.000056650 0.000024380 11 6 -0.000858952 0.000292142 -0.000461168 12 6 -0.001334105 0.000416311 -0.000253441 13 6 0.000588380 0.000104769 -0.000060525 14 6 0.000532782 -0.000049315 -0.000337045 15 6 0.000461600 0.000079235 0.000074956 16 6 0.000165349 -0.000080719 -0.000480177 17 6 0.000067134 0.000038233 -0.000066404 18 6 -0.000118610 -0.000004400 -0.000389941 19 1 0.000064057 -0.000007134 -0.000037737 20 1 0.000050203 0.000007130 0.000026861 21 1 0.000007322 -0.000011434 -0.000056390 22 1 -0.000009379 0.000003171 0.000006016 23 1 -0.000037775 0.000000285 -0.000043860 24 1 -0.000128028 -0.000013155 -0.000045210 25 1 -0.000126646 0.000081400 -0.000055468 26 6 -0.000619040 -0.000082299 0.000432723 27 6 -0.001041542 0.000458138 0.000524524 28 1 0.000073053 -0.000018887 -0.000005775 29 1 -0.000055142 0.000064216 -0.000060078 30 1 -0.000044591 -0.000060450 0.000074934 31 1 -0.000047400 -0.000004573 0.000100272 32 1 -0.000003900 -0.000061851 0.000024912 33 1 -0.000110129 0.000069146 0.000060746 34 1 -0.000138789 0.000024396 -0.000083014 35 1 -0.000017885 0.000059526 -0.000083583 36 1 0.000027029 0.000039172 -0.000072710 37 1 0.000036302 -0.000064559 0.000062507 38 1 -0.000073450 0.000027941 0.000071341 39 8 0.001827792 -0.000385769 -0.000028178 40 1 0.000168177 0.000028970 0.000011248 41 8 0.002194955 -0.001139496 0.000210954 42 1 0.000202195 -0.000082983 0.000007105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438763 RMS 0.000531167 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 13:47:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 300 Point Number: 121 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.553153 -0.262156 -1.169698 2 6 1.643355 -0.439513 0.665320 3 6 2.873219 -0.515469 1.328954 4 6 0.488302 -0.500394 1.445899 5 6 2.938435 -0.626379 2.710986 6 6 0.552125 -0.590699 2.828468 7 6 1.777811 -0.650866 3.469907 8 8 -0.292067 -0.413711 -1.181883 9 14 -1.680351 0.378035 -1.346376 10 1 1.281428 1.031963 -1.629228 11 6 1.567798 -1.853538 -2.120688 12 6 3.399292 -0.051521 -1.560184 13 6 -2.431249 0.934786 0.273061 14 6 -3.413599 0.198603 0.941873 15 6 -1.945424 2.089305 0.894436 16 6 -3.882109 0.593292 2.189693 17 6 -2.408546 2.489797 2.140040 18 6 -3.376184 1.737262 2.792469 19 1 -3.815965 -0.694879 0.478416 20 1 -1.183142 2.681813 0.398511 21 1 -4.642535 0.008540 2.692525 22 1 -2.012747 3.385230 2.602930 23 1 -3.737240 2.044415 3.766189 24 1 3.396933 0.477099 -2.521051 25 1 3.945609 0.587704 -0.867789 26 6 2.962738 -2.153625 -2.665588 27 6 3.988178 -1.436889 -1.780779 28 1 1.830971 -0.722010 4.548916 29 1 3.803570 -0.491256 0.784149 30 1 -0.477376 -0.479576 0.977042 31 1 3.143288 -3.227717 -2.714478 32 1 3.045102 -1.763941 -3.682713 33 1 4.096595 -1.975354 -0.834702 34 1 1.233806 -2.597823 -1.394089 35 1 0.800573 -1.803829 -2.888700 36 1 3.905888 -0.685064 3.193121 37 1 -0.369421 -0.614239 3.396492 38 1 4.970407 -1.413457 -2.255388 39 8 -1.378238 1.708756 -2.271122 40 1 -2.129918 2.274120 -2.463807 41 8 -2.862314 -0.543142 -2.024255 42 1 -2.605920 -1.154281 -2.718173 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.48462 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. Point Number122 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 13:47:57 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.548789 -0.261323 -1.169972 2 6 0 1.641282 -0.439546 0.665202 3 6 0 2.871826 -0.514303 1.327524 4 6 0 0.487244 -0.501899 1.447346 5 6 0 2.938911 -0.625636 2.709405 6 6 0 0.552794 -0.592331 2.829854 7 6 0 1.779317 -0.651451 3.469808 8 8 0 -0.290364 -0.414067 -1.179757 9 14 0 -1.677991 0.378342 -1.345762 10 1 0 1.279017 1.034043 -1.628176 11 6 0 1.564949 -1.852525 -2.122204 12 6 0 3.394880 -0.050125 -1.561046 13 6 0 -2.429326 0.935176 0.272832 14 6 0 -3.411849 0.198468 0.940732 15 6 0 -1.943907 2.089591 0.894674 16 6 0 -3.881559 0.593028 2.188090 17 6 0 -2.408317 2.489927 2.139822 18 6 0 -3.376569 1.737241 2.791176 19 1 0 -3.813447 -0.695145 0.476878 20 1 0 -1.181136 2.682141 0.399556 21 1 0 -4.642244 0.008073 2.690279 22 1 0 -2.013101 3.385361 2.603189 23 1 0 -3.738731 2.044415 3.764475 24 1 0 3.391817 0.476650 -2.522967 25 1 0 3.940659 0.591022 -0.869957 26 6 0 2.960665 -2.153894 -2.664133 27 6 0 3.984718 -1.435359 -1.779063 28 1 0 1.833895 -0.722799 4.548733 29 1 0 3.801511 -0.488612 0.781724 30 1 0 -0.479188 -0.482046 0.979983 31 1 0 3.141423 -3.228070 -2.710464 32 1 0 3.044922 -1.766360 -3.681915 33 1 0 4.092242 -1.972605 -0.832209 34 1 0 1.228130 -2.597049 -1.397182 35 1 0 0.799669 -1.801382 -2.892175 36 1 0 3.907048 -0.683438 3.190275 37 1 0 -0.368025 -0.616905 3.399019 38 1 0 4.967487 -1.412349 -2.252597 39 8 0 -1.373610 1.707766 -2.271191 40 1 0 -2.123522 2.275592 -2.463485 41 8 0 -2.856901 -0.545988 -2.023833 42 1 0 -2.598158 -1.157013 -2.716988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846126 0.000000 3 C 2.837588 1.399463 0.000000 4 C 2.834626 1.395507 2.387622 0.000000 5 C 4.136995 2.428423 1.387982 2.760213 0.000000 6 C 4.135236 2.427729 2.764234 1.387013 2.389386 7 C 4.661856 2.815986 2.408686 2.404615 1.386916 8 O 1.845511 2.671288 4.036824 2.741178 5.059502 9 Si 3.294266 3.966168 5.352019 3.642048 6.226406 10 H 1.400251 2.749960 3.697374 3.527727 4.931977 11 C 1.854435 3.126015 3.924205 3.965769 5.170830 12 C 1.898841 2.860583 2.972017 4.208191 4.333114 13 C 4.397579 4.314356 5.596033 3.457029 6.098442 14 C 5.410584 5.100697 6.335789 3.993758 6.643757 15 C 4.689189 4.393492 5.491713 3.596076 5.874318 16 C 6.441675 5.821269 6.897461 4.564428 6.948073 17 C 5.846607 5.211101 6.129041 4.220761 6.214822 18 C 6.629036 5.868305 6.801042 4.663548 6.743527 19 H 5.626180 5.463961 6.741601 4.413060 7.112197 20 H 4.310440 4.216816 5.244510 3.744257 5.766418 21 H 7.300891 6.616948 7.654491 5.302509 7.607618 22 H 6.342091 5.633846 6.379437 4.764293 6.373523 23 H 7.590986 6.687309 7.495681 5.450841 7.268648 24 H 2.402488 3.750761 4.009820 5.015723 5.366365 25 H 2.556861 2.950579 2.681990 4.300051 3.910958 26 C 2.794232 3.970419 4.316187 5.074559 5.586677 27 C 2.771841 3.529556 3.426040 4.849060 4.679285 28 H 5.744374 3.898609 3.390717 3.388343 2.147935 29 H 2.989236 2.163926 1.078365 3.380472 2.116321 30 H 2.963733 2.144128 3.369142 1.073692 3.833395 31 H 3.702861 4.628327 4.872633 5.635961 6.015701 32 H 3.288374 4.756896 5.166438 5.869403 6.493186 33 H 3.084108 3.255720 2.877587 4.511691 3.960749 34 H 2.368556 3.013127 3.803102 3.609695 4.865932 35 H 2.428775 3.901005 4.874040 4.540673 6.110355 36 H 4.975069 3.401348 2.137787 3.842631 1.082527 37 H 4.967524 3.397430 3.846850 2.133950 3.378086 38 H 3.766222 4.530291 4.244472 5.881417 5.418072 39 O 3.691939 4.724714 5.992667 4.708812 6.989201 40 H 4.647041 5.597714 6.863582 5.461241 7.797701 41 O 4.496690 5.241744 6.637085 4.820200 7.483403 42 H 4.515827 5.470541 6.833146 5.224037 7.770923 6 7 8 9 10 6 C 0.000000 7 C 1.384700 0.000000 8 O 4.101180 5.094938 0.000000 9 Si 4.832637 6.016907 1.606543 0.000000 10 H 4.800680 5.392647 2.181986 3.041973 0.000000 11 C 5.209168 5.723560 2.529734 4.012019 2.942465 12 C 5.258464 5.318001 3.722749 5.095484 2.378404 13 C 4.214817 5.518217 2.916442 1.869335 4.168384 14 C 4.462348 5.836677 3.823002 2.875182 5.413105 15 C 4.143808 5.292167 3.647708 2.831719 4.226842 16 C 4.634698 5.936080 5.025268 4.170121 6.433501 17 C 4.329509 5.401241 4.892701 4.140225 5.469356 18 C 4.568184 5.722723 5.470019 4.673974 6.457527 19 H 4.960961 6.343387 3.903276 3.005755 5.775339 20 H 4.431143 5.413277 3.588065 2.932658 3.588910 21 H 5.231481 6.502237 5.839028 5.021306 7.400203 22 H 4.738907 5.606186 5.631533 4.974804 5.854160 23 H 5.122806 6.148445 6.510054 5.756472 7.435008 24 H 6.152679 6.307624 4.019458 5.205615 2.361199 25 H 5.154275 5.004868 4.359786 5.642769 2.802766 26 C 6.198404 6.424807 3.974866 5.446784 3.750212 27 C 5.807832 5.747082 4.436049 5.961841 3.666269 28 H 2.147740 1.082658 6.117466 6.949167 6.445820 29 H 3.841843 3.367727 4.538326 5.941611 3.806451 30 H 2.121126 3.365825 2.169044 2.754357 3.491748 31 H 6.659072 6.833013 4.694554 6.172145 4.775511 32 H 7.070515 7.347920 4.383334 5.688872 3.895962 33 H 5.276699 5.059884 4.664447 6.251902 4.193773 34 H 4.726817 5.270365 2.668053 4.159463 3.638788 35 H 5.853578 6.538875 2.458696 3.644365 3.141195 36 H 3.374791 2.146253 6.065312 7.272940 5.750978 37 H 1.082802 2.148786 4.583925 5.021899 5.541757 38 H 6.781832 6.594643 5.458255 6.941996 4.469848 39 O 5.917950 6.961747 2.620463 1.648160 2.811370 40 H 6.588406 7.681387 3.498956 2.246633 3.717050 41 O 5.931816 7.189279 2.704991 1.644383 4.445094 42 H 6.404282 7.595679 2.870708 2.254836 4.584619 11 12 13 14 15 11 C 0.000000 12 C 2.629105 0.000000 13 C 5.427865 6.185088 0.000000 14 C 6.193277 7.256188 1.397920 0.000000 15 C 6.078972 6.253927 1.398210 2.394436 0.000000 16 C 7.363682 8.210739 2.427809 1.390038 2.768957 17 C 7.266954 7.336580 2.429680 2.774109 1.387927 18 C 7.838771 8.245547 2.807603 2.406909 2.402788 19 H 6.084563 7.518589 2.148342 1.083968 3.380013 20 H 5.870558 5.678835 2.150795 3.381950 1.085392 21 H 8.071621 9.092443 3.405961 2.147332 3.852004 22 H 7.909946 7.641315 3.406936 3.857013 2.145422 23 H 8.829958 9.145310 3.890568 3.389380 3.385143 24 H 2.987158 1.096719 6.473983 7.639664 6.538486 25 H 3.630846 1.089288 6.480827 7.582353 6.323587 26 C 1.527263 2.414784 6.871690 7.690097 7.397777 27 C 2.479326 1.521286 7.139305 8.048347 7.397482 28 H 6.771264 6.341811 6.261571 6.433059 5.960996 29 H 3.910916 2.417889 6.411667 7.247753 6.298390 30 H 3.959832 4.653148 2.512294 3.010838 2.960743 31 H 2.173348 3.388913 7.567425 8.247289 8.193602 32 H 2.151846 2.750639 7.273632 8.180422 7.791145 33 H 2.840020 2.171047 7.225453 8.010510 7.477878 34 H 1.092438 3.347906 5.351873 5.900014 6.105654 35 H 1.086796 3.402047 5.285115 6.035517 6.083346 36 H 5.922383 4.820628 7.161077 7.707428 6.869727 37 H 5.978884 6.251635 4.053512 3.996608 4.010021 38 H 3.433369 2.192484 8.160975 9.110728 8.362790 39 O 4.618766 5.131568 2.860679 4.092535 3.239402 40 H 5.546408 6.056081 3.062297 4.190815 3.368099 41 O 4.611884 6.288467 2.766105 3.106578 4.037018 42 H 4.262507 6.203057 3.653052 3.984763 4.900264 16 17 18 19 20 16 C 0.000000 17 C 2.402290 0.000000 18 C 1.388507 1.388636 0.000000 19 H 2.142960 3.858039 3.385756 0.000000 20 H 3.854287 2.138094 3.381214 4.282651 0.000000 21 H 1.083054 3.384232 2.145259 2.465880 4.937339 22 H 3.385346 1.082916 2.147250 4.940950 2.458187 23 H 2.147537 2.146620 1.082972 4.280078 4.274420 24 H 8.666579 7.709504 8.697141 7.892275 5.858091 25 H 8.398735 7.278332 8.261933 7.974607 5.676022 26 C 8.826419 8.571408 9.222899 7.608055 7.065970 27 C 9.040518 8.463831 9.227190 8.151599 6.956022 28 H 6.322219 5.841304 6.024097 6.962274 6.156273 29 H 7.885263 7.019836 7.779277 7.623856 5.918319 30 H 3.767152 3.728189 4.074368 3.378729 3.292674 31 H 9.376507 9.328472 9.869477 8.058851 7.955333 32 H 9.380821 9.041373 9.767890 8.091989 7.369337 33 H 8.904279 8.426413 9.092580 8.114526 7.140898 34 H 7.009970 7.184113 7.584963 5.704984 6.074757 35 H 7.311374 7.350341 7.890710 5.818515 5.904325 36 H 7.955886 7.145455 7.685703 8.183441 6.708565 37 H 3.908351 3.924382 3.868180 4.518403 4.532288 38 H 10.101824 9.429931 10.246113 9.223298 7.848842 39 O 5.236185 4.597764 5.444288 4.390748 2.849445 40 H 5.249654 4.617087 5.428758 4.508532 3.041443 41 O 4.481917 5.172430 5.354204 2.681564 4.370562 42 H 5.363726 6.076580 6.270766 3.448337 5.143919 21 22 23 24 25 21 H 0.000000 22 H 4.280894 0.000000 23 H 2.473240 2.474777 0.000000 24 H 9.588724 7.996950 9.635068 0.000000 25 H 9.310281 7.437629 9.086437 1.745494 0.000000 26 C 9.547149 9.119560 10.189932 2.669378 3.422575 27 C 9.822576 8.855355 10.123799 2.135580 2.221404 28 H 6.777050 5.954956 6.271100 7.339941 5.960435 29 H 8.671002 7.220465 8.495192 3.467068 1.978136 30 H 4.527291 4.465930 4.976045 5.307959 4.910071 31 H 10.011299 9.926807 10.819448 3.717903 4.314129 32 H 10.141301 9.572166 10.769804 2.548448 3.777128 33 H 9.624046 8.819579 9.929255 3.057467 2.568382 34 H 7.612837 7.892894 8.535549 3.923844 4.218954 35 H 8.003271 8.063064 8.927386 3.470587 4.436077 36 H 8.591773 7.207493 8.138109 5.852555 4.255686 37 H 4.377426 4.399745 4.310202 7.099450 6.184497 38 H 10.899383 9.763467 11.133400 2.474702 2.641886 39 O 6.179733 5.194502 6.491255 4.928320 5.608210 40 H 6.168216 5.187964 6.438154 5.801611 6.492410 41 O 5.071221 6.129995 6.402524 6.351488 6.987921 42 H 5.896970 7.019953 7.318430 6.211787 7.015930 26 27 28 29 30 26 C 0.000000 27 C 1.532425 0.000000 28 H 7.439293 6.721219 0.000000 29 H 3.918432 2.736333 4.256374 0.000000 30 H 5.282730 5.333629 4.259612 4.285293 0.000000 31 H 1.090263 2.189171 7.789862 4.487284 5.853961 32 H 1.092320 2.147935 8.384460 4.704161 5.983486 33 H 2.160851 1.093950 5.967972 2.211682 5.138460 34 H 2.191627 3.015648 6.263678 3.976861 3.610967 35 H 2.201403 3.393749 7.589472 4.922596 4.285992 36 H 6.109989 5.026503 2.478895 2.418722 4.915792 37 H 7.085501 6.813866 2.486264 4.924604 2.425342 38 H 2.178666 1.091145 7.520171 3.379333 6.401664 39 O 5.818313 6.231622 7.918781 6.397362 4.020621 40 H 6.746077 7.179846 8.592014 7.299193 4.708064 41 O 6.069549 6.903524 8.076723 7.225572 3.831516 42 H 5.647750 6.655182 8.521875 7.324173 4.314303 31 32 33 34 35 31 H 0.000000 32 H 1.757733 0.000000 33 H 2.451141 3.043064 0.000000 34 H 2.404909 3.034927 2.985341 0.000000 35 H 2.748139 2.380352 3.887649 1.746903 0.000000 36 H 6.471480 7.010205 4.228076 5.646526 6.921112 37 H 7.514000 7.944122 6.295649 5.428833 6.507351 38 H 2.615530 2.421679 1.759955 4.014728 4.234515 39 O 6.703802 5.795095 6.744727 5.105328 4.174072 40 H 7.620429 6.673437 7.703503 6.009426 5.034931 41 O 6.606430 6.250605 7.193455 4.613786 3.962390 42 H 6.101812 5.757321 6.998503 4.296053 3.462821 36 37 38 39 40 36 H 0.000000 37 H 4.280683 0.000000 38 H 5.592915 7.812886 0.000000 39 O 7.964346 6.210199 7.067176 0.000000 40 H 8.780013 6.768845 7.995485 0.960089 0.000000 41 O 8.541476 5.967148 7.875529 2.709380 2.948296 42 H 8.799871 6.532286 7.584184 3.147254 3.474524 41 42 41 O 0.000000 42 H 0.959565 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3787121 0.2076908 0.1515857 Leave Link 202 at Fri Mar 2 13:47:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2038.0891231140 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031114828 Hartrees. Nuclear repulsion after empirical dispersion term = 2038.0860116313 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3501 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.82D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.06% GePol: Cavity surface area = 390.658 Ang**2 GePol: Cavity volume = 492.579 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151356399 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2038.0708759914 Hartrees. Leave Link 301 at Fri Mar 2 13:47:58 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44461 LenP2D= 96148. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 13:48:01 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 13:48:01 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000029 -0.000010 Rot= 1.000000 0.000010 -0.000004 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45874739044 Leave Link 401 at Fri Mar 2 13:48:10 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1830 1335. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-11 for 2047 2046. E= -1479.00200854626 DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00200854626 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.08D-03 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1479.00203600030 Delta-E= -0.000027454041 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00203600030 IErMin= 2 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-01 0.103D+01 Coeff: -0.270D-01 0.103D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=1.83D-04 DE=-2.75D-05 OVMax= 4.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 1.08D+00 E= -1479.00203682723 Delta-E= -0.000000826925 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00203682723 IErMin= 3 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.542D+00 0.512D+00 Coeff: -0.539D-01 0.542D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.32D-04 DE=-8.27D-07 OVMax= 2.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.12D+00 8.35D-01 E= -1479.00203762806 Delta-E= -0.000000800828 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00203762806 IErMin= 4 ErrMin= 4.33D-06 ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.103D-01 0.157D+00 0.843D+00 Coeff: -0.100D-01 0.103D-01 0.157D+00 0.843D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=3.25D-05 DE=-8.01D-07 OVMax= 6.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.12D+00 9.55D-01 9.95D-01 E= -1479.00203767263 Delta-E= -0.000000044573 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00203767263 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.409D-01 0.131D-01 0.306D+00 0.721D+00 Coeff: 0.505D-03-0.409D-01 0.131D-01 0.306D+00 0.721D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.42D-05 DE=-4.46D-08 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.12D+00 9.85D-01 1.06D+00 9.15D-01 E= -1479.00203767712 Delta-E= -0.000000004487 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00203767712 IErMin= 6 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.180D-01-0.106D-01 0.458D-01 0.308D+00 0.674D+00 Coeff: 0.113D-02-0.180D-01-0.106D-01 0.458D-01 0.308D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=6.33D-06 DE=-4.49D-09 OVMax= 5.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 1.00D+00 1.12D+00 9.91D-01 1.08D+00 9.90D-01 CP: 8.47D-01 E= -1479.00203767772 Delta-E= -0.000000000607 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00203767772 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 6.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.718D-03-0.535D-02-0.225D-01 0.215D-01 0.230D+00 Coeff-Com: 0.777D+00 Coeff: 0.287D-03-0.718D-03-0.535D-02-0.225D-01 0.215D-01 0.230D+00 Coeff: 0.777D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.48D-06 DE=-6.07D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.12D+00 9.93D-01 1.08D+00 1.02D+00 CP: 9.47D-01 9.15D-01 E= -1479.00203767785 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00203767785 IErMin= 8 ErrMin= 7.15D-08 ErrMax= 7.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-05 0.166D-02-0.925D-03-0.139D-01-0.233D-01 0.159D-01 Coeff-Com: 0.295D+00 0.725D+00 Coeff: -0.462D-05 0.166D-02-0.925D-03-0.139D-01-0.233D-01 0.159D-01 Coeff: 0.295D+00 0.725D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.61D-09 MaxDP=2.86D-07 DE=-1.31D-10 OVMax= 1.07D-06 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00203768 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0036 KE= 1.473656896404D+03 PE=-7.555547648594D+03 EE= 2.564817838521D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Fri Mar 2 14:04:11 2018, MaxMem= 3087007744 cpu: 11477.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:04:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52510350D+02 Leave Link 801 at Fri Mar 2 14:04:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:04:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:04:12 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:04:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:04:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44461 LenP2D= 96148. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 14:04:34 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:04:35 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:09:17 2018, MaxMem= 3087007744 cpu: 3388.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 9.03861086D-01-3.12394846D-01 8.29201457D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003163879 0.000601587 -0.000175555 2 6 -0.000580566 -0.000007333 -0.000026015 3 6 -0.000385787 0.000349087 -0.000401887 4 6 -0.000292246 -0.000441580 0.000412710 5 6 0.000144314 0.000224230 -0.000444666 6 6 0.000199315 -0.000483072 0.000395730 7 6 0.000437807 -0.000172895 -0.000027457 8 8 0.000602008 -0.000168198 0.000820699 9 14 0.001535516 0.000198409 0.000392970 10 1 -0.000061298 0.000051466 0.000024358 11 6 -0.000819476 0.000289553 -0.000429434 12 6 -0.001252638 0.000406398 -0.000254295 13 6 0.000537160 0.000122985 -0.000073016 14 6 0.000493478 -0.000030059 -0.000331807 15 6 0.000428592 0.000089121 0.000064684 16 6 0.000157002 -0.000073995 -0.000459146 17 6 0.000065797 0.000037529 -0.000060809 18 6 -0.000107251 -0.000007088 -0.000368357 19 1 0.000059382 -0.000004884 -0.000037344 20 1 0.000046523 0.000008121 0.000024914 21 1 0.000007400 -0.000011031 -0.000053667 22 1 -0.000008262 0.000002566 0.000006491 23 1 -0.000034766 -0.000000644 -0.000040934 24 1 -0.000121549 -0.000011918 -0.000043788 25 1 -0.000117969 0.000077679 -0.000054697 26 6 -0.000597683 -0.000079359 0.000415192 27 6 -0.000987662 0.000440284 0.000483505 28 1 0.000069999 -0.000019631 -0.000005295 29 1 -0.000050726 0.000065734 -0.000055292 30 1 -0.000040070 -0.000060555 0.000069926 31 1 -0.000046636 -0.000003914 0.000097070 32 1 -0.000004917 -0.000060503 0.000024140 33 1 -0.000103782 0.000066940 0.000056634 34 1 -0.000133177 0.000024899 -0.000080113 35 1 -0.000016304 0.000060807 -0.000077730 36 1 0.000026692 0.000040837 -0.000067397 37 1 0.000035942 -0.000066124 0.000058674 38 1 -0.000069971 0.000026598 0.000065731 39 8 0.001768220 -0.000375951 -0.000029181 40 1 0.000165284 0.000027891 0.000010030 41 8 0.002023068 -0.001043613 0.000161347 42 1 0.000193116 -0.000090376 0.000013077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163879 RMS 0.000494627 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:09:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 300 Point Number: 122 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.548789 -0.261323 -1.169972 2 6 1.641282 -0.439546 0.665202 3 6 2.871826 -0.514303 1.327524 4 6 0.487244 -0.501899 1.447346 5 6 2.938911 -0.625636 2.709405 6 6 0.552794 -0.592331 2.829854 7 6 1.779317 -0.651451 3.469808 8 8 -0.290364 -0.414067 -1.179757 9 14 -1.677991 0.378342 -1.345762 10 1 1.279017 1.034043 -1.628176 11 6 1.564949 -1.852525 -2.122204 12 6 3.394880 -0.050125 -1.561046 13 6 -2.429326 0.935176 0.272832 14 6 -3.411849 0.198468 0.940732 15 6 -1.943907 2.089591 0.894674 16 6 -3.881559 0.593028 2.188090 17 6 -2.408317 2.489927 2.139822 18 6 -3.376569 1.737241 2.791176 19 1 -3.813447 -0.695145 0.476878 20 1 -1.181136 2.682141 0.399556 21 1 -4.642244 0.008073 2.690279 22 1 -2.013101 3.385361 2.603189 23 1 -3.738731 2.044415 3.764475 24 1 3.391817 0.476650 -2.522967 25 1 3.940659 0.591022 -0.869957 26 6 2.960665 -2.153894 -2.664133 27 6 3.984718 -1.435359 -1.779063 28 1 1.833895 -0.722799 4.548733 29 1 3.801511 -0.488612 0.781724 30 1 -0.479188 -0.482046 0.979983 31 1 3.141423 -3.228070 -2.710464 32 1 3.044922 -1.766360 -3.681915 33 1 4.092242 -1.972605 -0.832209 34 1 1.228130 -2.597049 -1.397182 35 1 0.799669 -1.801382 -2.892175 36 1 3.907048 -0.683438 3.190275 37 1 -0.368025 -0.616905 3.399019 38 1 4.967487 -1.412349 -2.252597 39 8 -1.373610 1.707766 -2.271191 40 1 -2.123522 2.275592 -2.463485 41 8 -2.856901 -0.545988 -2.023833 42 1 -2.598158 -1.157013 -2.716988 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.59613 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. Point Number123 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:09:18 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.544518 -0.260501 -1.170181 2 6 0 1.639274 -0.439568 0.665126 3 6 0 2.870502 -0.513010 1.326132 4 6 0 0.486244 -0.503508 1.448808 5 6 0 2.939456 -0.624799 2.707857 6 6 0 0.553528 -0.594106 2.831250 7 6 0 1.780888 -0.652087 3.469723 8 8 0 -0.288881 -0.414612 -1.177548 9 14 0 -1.675712 0.378634 -1.345182 10 1 0 1.276413 1.036036 -1.627057 11 6 0 1.562060 -1.851456 -2.123707 12 6 0 3.390471 -0.048676 -1.561966 13 6 0 -2.427463 0.935656 0.272543 14 6 0 -3.410131 0.198394 0.939536 15 6 0 -1.942412 2.089931 0.894889 16 6 0 -3.881004 0.592772 2.186459 17 6 0 -2.408079 2.490063 2.139610 18 6 0 -3.376938 1.737210 2.789878 19 1 0 -3.810971 -0.695331 0.475257 20 1 0 -1.179158 2.682533 0.400583 21 1 0 -4.641933 0.007595 2.688004 22 1 0 -2.013429 3.385476 2.603482 23 1 0 -3.740186 2.044373 3.762772 24 1 0 3.386641 0.476225 -2.524949 25 1 0 3.935750 0.594399 -0.872230 26 6 0 2.958537 -2.154169 -2.662645 27 6 0 3.981229 -1.433793 -1.777381 28 1 0 1.836883 -0.723673 4.548560 29 1 0 3.799517 -0.485726 0.779339 30 1 0 -0.480928 -0.484684 0.982905 31 1 0 3.139475 -3.228430 -2.706329 32 1 0 3.044690 -1.768872 -3.681108 33 1 0 4.087880 -1.969773 -0.829731 34 1 0 1.222318 -2.596228 -1.400334 35 1 0 0.798754 -1.798729 -2.895643 36 1 0 3.908275 -0.681631 3.187468 37 1 0 -0.366560 -0.619815 3.401554 38 1 0 4.964524 -1.411223 -2.249863 39 8 0 -1.368839 1.706733 -2.271265 40 1 0 -2.116873 2.277132 -2.463214 41 8 0 -2.851596 -0.548761 -2.023521 42 1 0 -2.590317 -1.160163 -2.715405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846455 0.000000 3 C 2.837882 1.399373 0.000000 4 C 2.835154 1.395609 2.387431 0.000000 5 C 4.137359 2.428484 1.387954 2.760102 0.000000 6 C 4.135795 2.427925 2.764114 1.387040 2.389314 7 C 4.662394 2.816200 2.408648 2.404637 1.386890 8 O 1.839880 2.667180 4.032344 2.739793 5.055958 9 Si 3.287704 3.962312 5.347804 3.641237 6.223646 10 H 1.400579 2.750123 3.696212 3.529236 4.931081 11 C 1.854902 3.126816 3.924901 3.967015 5.171646 12 C 1.898923 2.859970 2.971041 4.207870 4.332057 13 C 4.391911 4.310883 5.592595 3.456079 6.096687 14 C 5.404630 5.096938 6.332606 3.991711 6.642428 15 C 4.684840 4.390858 5.488663 3.595987 5.872755 16 C 6.436723 5.818389 6.895343 4.562764 6.947879 17 C 5.843230 5.209406 6.127285 4.220875 6.214612 18 C 6.625228 5.866456 6.799746 4.662988 6.744082 19 H 5.619413 5.459545 6.737901 4.410289 7.110396 20 H 4.306641 4.214386 5.240981 3.744756 5.764107 21 H 7.295864 6.614041 7.652608 5.300474 7.607744 22 H 6.339768 5.632976 6.378291 4.765064 6.373717 23 H 7.587790 6.686102 7.495240 5.450581 7.270140 24 H 2.402411 3.750806 4.009465 5.016266 5.366049 25 H 2.556877 2.950653 2.682145 4.300199 3.911018 26 C 2.795153 3.969178 4.314104 5.073555 5.584051 27 C 2.771798 3.526907 3.422476 4.846508 4.675160 28 H 5.744911 3.898823 3.390692 3.388386 2.147936 29 H 2.989377 2.163753 1.078330 3.380279 2.116182 30 H 2.964535 2.144359 3.369079 1.073705 3.833291 31 H 3.703004 4.625479 4.868941 5.632938 6.011015 32 H 3.290966 4.757309 5.165266 5.870505 6.491444 33 H 3.083214 3.251430 2.872613 4.507045 3.955042 34 H 2.369052 3.015155 3.806563 3.610941 4.869530 35 H 2.428895 3.902930 4.875304 4.544173 6.112276 36 H 4.975320 3.401349 2.137751 3.842521 1.082528 37 H 4.968107 3.397631 3.846733 2.134015 3.378014 38 H 3.766472 4.527534 4.240218 5.878699 5.412795 39 O 3.683754 4.719931 5.986697 4.708019 6.984920 40 H 4.638674 5.592460 6.856963 5.460045 7.792794 41 O 4.487438 5.235328 6.630525 4.816668 7.478503 42 H 4.504882 5.462296 6.824468 5.218916 7.763811 6 7 8 9 10 6 C 0.000000 7 C 1.384710 0.000000 8 O 4.100284 5.092884 0.000000 9 Si 4.833044 6.016127 1.606437 0.000000 10 H 4.801711 5.392719 2.180960 3.037544 0.000000 11 C 5.210534 5.724756 2.526999 4.007814 2.943784 12 C 5.257955 5.317214 3.717435 5.088792 2.376989 13 C 4.215858 5.518433 2.915394 1.868807 4.163803 14 C 4.462872 5.837109 3.820997 2.874131 5.408580 15 C 4.145270 5.292580 3.647176 2.831533 4.222765 16 C 4.635678 5.937463 5.023416 4.169131 6.429490 17 C 4.331465 5.402755 4.892001 4.139839 5.466028 18 C 4.570044 5.724867 5.468720 4.673181 6.454040 19 H 4.960826 6.343310 3.900728 3.004452 5.770514 20 H 4.432460 5.413057 3.588230 2.932952 3.584984 21 H 5.232149 6.503760 5.836935 5.020231 7.396233 22 H 4.741120 5.607953 5.631245 4.974645 5.851529 23 H 5.124967 6.151344 6.508830 5.755686 7.431908 24 H 6.153130 6.307743 4.014791 5.198922 2.360648 25 H 5.154389 5.004968 4.354174 5.635490 2.799443 26 C 6.196834 6.422542 3.972065 5.443075 3.752251 27 C 5.804626 5.743227 4.430843 5.955893 3.665880 28 H 2.147775 1.082658 6.115775 6.949071 6.445847 29 H 3.841683 3.367597 4.533152 5.936231 3.804281 30 H 2.120956 3.365725 2.170103 2.755506 3.494673 31 H 6.655190 6.828390 4.691308 6.168440 4.777185 32 H 7.070839 7.347026 4.383439 5.687753 3.900441 33 H 5.271326 5.054088 4.657847 6.244973 4.192250 34 H 4.728856 5.273437 2.663232 4.153484 3.639735 35 H 5.857350 6.541961 2.459793 3.642503 3.142191 36 H 3.374741 2.146233 6.061418 7.269800 5.749498 37 H 1.082806 2.148772 4.584356 5.024170 5.543296 38 H 6.778073 6.589802 5.453564 6.936481 4.469801 39 O 5.918194 6.960156 2.619663 1.647923 2.803961 40 H 6.588353 7.679363 3.498568 2.246979 3.708621 41 O 5.930070 7.186537 2.702068 1.644053 4.439507 42 H 6.400746 7.590875 2.866610 2.254309 4.578143 11 12 13 14 15 11 C 0.000000 12 C 2.628433 0.000000 13 C 5.424602 6.179215 0.000000 14 C 6.189348 7.250293 1.397880 0.000000 15 C 6.076823 6.248954 1.398191 2.394598 0.000000 16 C 7.360620 8.205883 2.427637 1.389990 2.769075 17 C 7.265444 7.332807 2.429505 2.774172 1.387905 18 C 7.836807 8.241709 2.807306 2.406828 2.402761 19 H 6.079531 7.511938 2.148326 1.083962 3.380131 20 H 5.868848 5.673854 2.150868 3.382107 1.085390 21 H 8.068343 9.087625 3.405822 2.147296 3.852115 22 H 7.909229 7.638488 3.406804 3.857069 2.145407 23 H 8.828473 9.142208 3.890268 3.389282 3.385087 24 H 2.984660 1.096755 6.468450 7.633869 6.534382 25 H 3.630814 1.089317 6.474368 7.576363 6.317604 26 C 1.527167 2.414780 6.868140 7.685713 7.395116 27 C 2.479267 1.521166 7.133569 8.042255 7.392373 28 H 6.772486 6.340961 6.262774 6.434781 5.962277 29 H 3.911408 2.416618 6.407219 7.243805 6.294213 30 H 3.961427 4.653408 2.512166 3.008106 2.961811 31 H 2.173417 3.388716 7.563339 8.242135 8.190196 32 H 2.151862 2.751254 7.272572 8.178337 7.791104 33 H 2.840447 2.170981 7.218464 8.003212 7.471274 34 H 1.092419 3.349184 5.347301 5.894445 6.102758 35 H 1.086876 3.399761 5.284198 6.034220 6.083075 36 H 5.922989 4.819324 7.159189 7.706277 6.867898 37 H 5.980387 6.251241 4.056787 3.999290 4.013652 38 H 3.433145 2.192573 8.155479 9.104832 8.357829 39 O 4.612229 5.122070 2.861155 4.092823 3.240426 40 H 5.540312 6.045864 3.062742 4.191941 3.367838 41 O 4.602979 6.279054 2.766821 3.106430 4.038122 42 H 4.250909 6.191579 3.653329 3.984515 4.900725 16 17 18 19 20 16 C 0.000000 17 C 2.402378 0.000000 18 C 1.388502 1.388641 0.000000 19 H 2.142971 3.858097 3.385722 0.000000 20 H 3.854403 2.138107 3.381213 4.282753 0.000000 21 H 1.083047 3.384300 2.145264 2.465938 4.937447 22 H 3.385402 1.082908 2.147250 4.941001 2.458231 23 H 2.147496 2.146580 1.082968 4.280040 4.274391 24 H 8.661964 7.706649 8.693875 7.885391 5.854320 25 H 8.393880 7.273850 8.257872 7.968112 5.669448 26 C 8.822631 8.569196 9.220145 7.602689 7.063821 27 C 9.035137 8.459475 9.222675 8.144819 6.951062 28 H 6.325092 5.843872 6.027672 6.963537 6.156659 29 H 7.882485 7.017116 7.777224 7.619444 5.913420 30 H 3.764302 3.728405 4.072940 3.375094 3.295130 31 H 9.371664 9.325215 9.865571 8.052811 7.952545 32 H 9.379283 9.041680 9.767476 8.088755 7.369946 33 H 8.897592 8.420487 9.086627 8.106727 7.134375 34 H 7.005620 7.182016 7.582197 5.697828 6.072537 35 H 7.310757 7.350598 7.890780 5.816358 5.904147 36 H 7.956067 7.145207 7.686559 8.181872 6.705692 37 H 3.911285 3.928314 3.871962 4.520275 4.535597 38 H 10.096550 9.425645 10.241660 9.216729 7.844012 39 O 5.236716 4.598853 5.445050 4.390593 2.850779 40 H 5.250589 4.616939 5.429020 4.510002 3.040558 41 O 4.481820 5.173279 5.354480 2.680630 4.372023 42 H 5.363480 6.076884 6.270700 3.447664 5.144614 21 22 23 24 25 21 H 0.000000 22 H 4.280918 0.000000 23 H 2.473204 2.474712 0.000000 24 H 9.583970 7.995330 9.632558 0.000000 25 H 9.305710 7.433936 9.083262 1.745556 0.000000 26 C 9.543050 9.118125 10.187572 2.668559 3.422741 27 C 9.817137 8.851736 10.119841 2.135547 2.221470 28 H 6.780227 5.957628 6.275606 7.340029 5.960496 29 H 8.668590 7.218313 8.494080 3.466141 1.978107 30 H 4.523678 4.466875 4.974591 5.309094 4.910498 31 H 10.006048 9.924226 10.815796 3.717319 4.314162 32 H 10.139309 9.573293 10.769713 2.548351 3.777411 33 H 9.617383 8.814284 9.923863 3.057516 2.569032 34 H 7.608143 7.891856 8.533422 3.922884 4.221576 35 H 8.002562 8.063791 8.927816 3.465543 4.434186 36 H 8.592471 7.207564 8.140088 5.851875 4.255603 37 H 4.379682 4.403573 4.313900 7.100089 6.184611 38 H 10.894016 9.759872 11.129460 2.475448 2.641736 39 O 6.180175 5.195848 6.492064 4.918648 5.597611 40 H 6.169422 5.187537 6.438340 5.791006 6.480515 41 O 5.070829 6.131061 6.402743 6.341737 6.978564 42 H 5.896576 7.020412 7.318334 6.199844 7.004665 26 27 28 29 30 26 C 0.000000 27 C 1.532492 0.000000 28 H 7.436794 6.717143 0.000000 29 H 3.916402 2.732886 4.256240 0.000000 30 H 5.282720 5.332057 4.259491 4.285284 0.000000 31 H 1.090268 2.189113 7.784855 4.484190 5.852000 32 H 1.092311 2.147920 8.383237 4.702320 5.985995 33 H 2.160785 1.093933 5.962026 2.207861 5.134700 34 H 2.191644 3.017451 6.266856 3.980848 3.611024 35 H 2.201201 3.392909 7.592734 4.922809 4.290388 36 H 6.106898 5.022031 2.478912 2.418531 4.915689 37 H 7.084139 6.810814 2.486276 4.924448 2.425120 38 H 2.178610 1.091154 7.514879 3.374885 6.400173 39 O 5.812566 6.223347 7.917925 6.389442 4.022477 40 H 6.740622 7.171344 8.590808 7.290488 4.709530 41 O 6.061639 6.894299 8.074941 7.217846 3.829199 42 H 5.637430 6.643792 8.517969 7.314238 4.310833 31 32 33 34 35 31 H 0.000000 32 H 1.757694 0.000000 33 H 2.450573 3.042854 0.000000 34 H 2.404328 3.034385 2.988223 0.000000 35 H 2.749337 2.379512 3.887878 1.746814 0.000000 36 H 6.466381 7.007511 4.222494 5.650485 6.922519 37 H 7.510218 7.944876 6.290325 5.430365 6.511719 38 H 2.615608 2.421185 1.759903 4.016222 4.233300 39 O 6.698508 5.791954 6.735763 5.097852 4.168522 40 H 7.615741 6.670469 7.694376 6.002462 5.029963 41 O 6.598468 6.245195 7.183365 4.601876 3.955765 42 H 6.091660 5.749471 6.986383 4.281107 3.453412 36 37 38 39 40 36 H 0.000000 37 H 4.280639 0.000000 38 H 5.586818 7.809308 0.000000 39 O 7.959271 6.212751 7.059291 0.000000 40 H 8.774218 6.771366 7.987219 0.960080 0.000000 41 O 8.536271 5.967570 7.866816 2.710572 2.952764 42 H 8.792303 6.531022 7.573333 3.147755 3.478900 41 42 41 O 0.000000 42 H 0.959574 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3788215 0.2079354 0.1517497 Leave Link 202 at Fri Mar 2 14:09:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2038.7900742263 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031128791 Hartrees. Nuclear repulsion after empirical dispersion term = 2038.7869613472 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 390.544 Ang**2 GePol: Cavity volume = 492.436 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151302833 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2038.7718310639 Hartrees. Leave Link 301 at Fri Mar 2 14:09:19 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44472 LenP2D= 96174. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 14:09:22 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:09:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000029 0.000028 -0.000009 Rot= 1.000000 0.000011 -0.000005 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45880634510 Leave Link 401 at Fri Mar 2 14:09:30 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1969 315. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-11 for 2048 2045. E= -1479.00215911631 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00215911631 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.02D-03 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 E= -1479.00218667200 Delta-E= -0.000027555689 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00218667200 IErMin= 2 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-01 0.103D+01 Coeff: -0.332D-01 0.103D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=1.74D-04 DE=-2.76D-05 OVMax= 4.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.08D+00 E= -1479.00218752347 Delta-E= -0.000000851471 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00218752347 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.542D+00 0.512D+00 Coeff: -0.546D-01 0.542D+00 0.512D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.28D-04 DE=-8.51D-07 OVMax= 1.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.12D+00 8.33D-01 E= -1479.00218827159 Delta-E= -0.000000748113 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00218827159 IErMin= 4 ErrMin= 4.39D-06 ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-02 0.390D-02 0.156D+00 0.849D+00 Coeff: -0.930D-02 0.390D-02 0.156D+00 0.849D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=3.09D-05 DE=-7.48D-07 OVMax= 7.02D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 1.00D+00 1.12D+00 9.54D-01 9.94D-01 E= -1479.00218831489 Delta-E= -0.000000043306 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00218831489 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.418D-01 0.147D-01 0.312D+00 0.715D+00 Coeff: 0.658D-03-0.418D-01 0.147D-01 0.312D+00 0.715D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=1.36D-05 DE=-4.33D-08 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.12D+00 9.83D-01 1.05D+00 9.08D-01 E= -1479.00218831926 Delta-E= -0.000000004364 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00218831926 IErMin= 6 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.178D-01-0.995D-02 0.475D-01 0.305D+00 0.674D+00 Coeff: 0.113D-02-0.178D-01-0.995D-02 0.475D-01 0.305D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=6.09D-06 DE=-4.36D-09 OVMax= 5.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 1.12D+00 9.89D-01 1.07D+00 9.83D-01 CP: 8.45D-01 E= -1479.00218831975 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00218831975 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 5.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.479D-03-0.531D-02-0.230D-01 0.201D-01 0.228D+00 Coeff-Com: 0.781D+00 Coeff: 0.267D-03-0.479D-03-0.531D-02-0.230D-01 0.201D-01 0.228D+00 Coeff: 0.781D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=1.45D-06 DE=-4.97D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.12D+00 9.91D-01 1.08D+00 1.01D+00 CP: 9.44D-01 9.15D-01 E= -1479.00218831966 Delta-E= 0.000000000093 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00218831975 IErMin= 8 ErrMin= 6.98D-08 ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.170D-02-0.101D-02-0.143D-01-0.233D-01 0.163D-01 Coeff-Com: 0.299D+00 0.722D+00 Coeff: -0.103D-04 0.170D-02-0.101D-02-0.143D-01-0.233D-01 0.163D-01 Coeff: 0.299D+00 0.722D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=2.76D-07 DE= 9.32D-11 OVMax= 1.02D-06 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00218832 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0036 KE= 1.473662825529D+03 PE=-7.556945470428D+03 EE= 2.565508625515D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Fri Mar 2 14:25:27 2018, MaxMem= 3087007744 cpu: 11424.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:25:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53480568D+02 Leave Link 801 at Fri Mar 2 14:25:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:25:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:25:28 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:25:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:25:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44472 LenP2D= 96174. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 14:25:51 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:25:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:30:34 2018, MaxMem= 3087007744 cpu: 3398.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.77865686D-01-3.01907705D-01 8.46660385D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002898082 0.000554039 -0.000118022 2 6 -0.000525046 -0.000003902 -0.000012331 3 6 -0.000341083 0.000362505 -0.000365398 4 6 -0.000256841 -0.000442522 0.000390647 5 6 0.000154453 0.000236732 -0.000406699 6 6 0.000204748 -0.000492112 0.000373341 7 6 0.000428264 -0.000175922 -0.000021967 8 8 0.000485310 -0.000225414 0.000799150 9 14 0.001385754 0.000174784 0.000344766 10 1 -0.000061696 0.000046331 0.000024209 11 6 -0.000777912 0.000284437 -0.000397795 12 6 -0.001171110 0.000394570 -0.000253350 13 6 0.000485058 0.000139417 -0.000085261 14 6 0.000451969 -0.000010713 -0.000325829 15 6 0.000394019 0.000098224 0.000053526 16 6 0.000147550 -0.000066402 -0.000437075 17 6 0.000064095 0.000036703 -0.000055797 18 6 -0.000095226 -0.000009639 -0.000345642 19 1 0.000054418 -0.000002622 -0.000036831 20 1 0.000042686 0.000009033 0.000022827 21 1 0.000007363 -0.000010500 -0.000050797 22 1 -0.000007118 0.000001970 0.000006842 23 1 -0.000031564 -0.000001565 -0.000037816 24 1 -0.000114954 -0.000010732 -0.000042189 25 1 -0.000109350 0.000073781 -0.000053691 26 6 -0.000573550 -0.000076155 0.000396310 27 6 -0.000931355 0.000421691 0.000442303 28 1 0.000066957 -0.000020353 -0.000004774 29 1 -0.000046355 0.000067074 -0.000050530 30 1 -0.000035562 -0.000060534 0.000065037 31 1 -0.000045569 -0.000003226 0.000093491 32 1 -0.000005831 -0.000058863 0.000023275 33 1 -0.000097142 0.000064551 0.000052507 34 1 -0.000127074 0.000025258 -0.000077158 35 1 -0.000014474 0.000061493 -0.000071734 36 1 0.000026315 0.000042518 -0.000062084 37 1 0.000035631 -0.000067652 0.000054852 38 1 -0.000066291 0.000025312 0.000060046 39 8 0.001704858 -0.000366522 -0.000029907 40 1 0.000161725 0.000026304 0.000008459 41 8 0.001849181 -0.000945357 0.000111553 42 1 0.000182833 -0.000096021 0.000019536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898082 RMS 0.000458900 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:30:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 300 Point Number: 123 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.544518 -0.260501 -1.170181 2 6 1.639274 -0.439568 0.665126 3 6 2.870502 -0.513010 1.326132 4 6 0.486244 -0.503508 1.448808 5 6 2.939456 -0.624799 2.707857 6 6 0.553528 -0.594106 2.831250 7 6 1.780888 -0.652087 3.469723 8 8 -0.288881 -0.414612 -1.177548 9 14 -1.675712 0.378634 -1.345182 10 1 1.276413 1.036036 -1.627057 11 6 1.562060 -1.851456 -2.123707 12 6 3.390471 -0.048676 -1.561966 13 6 -2.427463 0.935656 0.272543 14 6 -3.410131 0.198394 0.939536 15 6 -1.942412 2.089931 0.894889 16 6 -3.881004 0.592772 2.186459 17 6 -2.408079 2.490063 2.139610 18 6 -3.376938 1.737210 2.789878 19 1 -3.810971 -0.695331 0.475257 20 1 -1.179158 2.682533 0.400583 21 1 -4.641933 0.007595 2.688004 22 1 -2.013429 3.385476 2.603482 23 1 -3.740186 2.044373 3.762772 24 1 3.386641 0.476225 -2.524949 25 1 3.935750 0.594399 -0.872230 26 6 2.958537 -2.154169 -2.662645 27 6 3.981229 -1.433793 -1.777381 28 1 1.836883 -0.723673 4.548560 29 1 3.799517 -0.485726 0.779339 30 1 -0.480928 -0.484684 0.982905 31 1 3.139475 -3.228430 -2.706329 32 1 3.044690 -1.768872 -3.681108 33 1 4.087880 -1.969773 -0.829731 34 1 1.222318 -2.596228 -1.400334 35 1 0.798754 -1.798729 -2.895643 36 1 3.908275 -0.681631 3.187468 37 1 -0.366560 -0.619815 3.401554 38 1 4.964524 -1.411223 -2.249863 39 8 -1.368839 1.706733 -2.271265 40 1 -2.116873 2.277132 -2.463214 41 8 -2.851596 -0.548761 -2.023521 42 1 -2.590317 -1.160163 -2.715405 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.70764 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. Point Number124 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:30:35 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.540341 -0.259693 -1.170321 2 6 0 1.637340 -0.439579 0.665097 3 6 0 2.869258 -0.511576 1.324784 4 6 0 0.485310 -0.505233 1.450289 5 6 0 2.940080 -0.623854 2.706346 6 6 0 0.554334 -0.596040 2.832657 7 6 0 1.782533 -0.652779 3.469654 8 8 0 -0.287626 -0.415353 -1.175248 9 14 0 -1.673519 0.378906 -1.344640 10 1 0 1.273615 1.037932 -1.625869 11 6 0 1.559136 -1.850336 -2.125193 12 6 0 3.386069 -0.047175 -1.562944 13 6 0 -2.425672 0.936230 0.272188 14 6 0 -3.408457 0.198391 0.938281 15 6 0 -1.940950 2.090328 0.895075 16 6 0 -3.880450 0.592530 2.184800 17 6 0 -2.407831 2.490206 2.139400 18 6 0 -3.377284 1.737167 2.788579 19 1 0 -3.808556 -0.695425 0.473550 20 1 0 -1.177221 2.682993 0.401584 21 1 0 -4.641605 0.007110 2.685703 22 1 0 -2.013725 3.385572 2.603808 23 1 0 -3.741588 2.044283 3.761089 24 1 0 3.381407 0.475826 -2.526995 25 1 0 3.930890 0.597831 -0.874607 26 6 0 2.956358 -2.154449 -2.661129 27 6 0 3.977717 -1.432190 -1.775741 28 1 0 1.839940 -0.724640 4.548399 29 1 0 3.797599 -0.482578 0.777001 30 1 0 -0.482587 -0.487505 0.985809 31 1 0 3.137450 -3.228796 -2.702078 32 1 0 3.044405 -1.771474 -3.680295 33 1 0 4.083523 -1.966857 -0.827275 34 1 0 1.216380 -2.595366 -1.403544 35 1 0 0.797835 -1.795875 -2.899097 36 1 0 3.909578 -0.679619 3.184710 37 1 0 -0.365017 -0.623001 3.404097 38 1 0 4.961523 -1.410074 -2.247199 39 8 0 -1.363920 1.705655 -2.271347 40 1 0 -2.109971 2.278723 -2.463015 41 8 0 -2.846425 -0.551439 -2.023333 42 1 0 -2.582432 -1.163748 -2.713397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846761 0.000000 3 C 2.838135 1.399283 0.000000 4 C 2.835661 1.395711 2.387258 0.000000 5 C 4.137684 2.428536 1.387925 2.760008 0.000000 6 C 4.136324 2.428106 2.763999 1.387067 2.389249 7 C 4.662890 2.816395 2.408606 2.404661 1.386864 8 O 1.834589 2.663259 4.028068 2.738422 5.052557 9 Si 3.281325 3.958629 5.343744 3.640587 6.221038 10 H 1.400891 2.750247 3.695051 3.530656 4.930185 11 C 1.855338 3.127629 3.925689 3.968182 5.172527 12 C 1.898955 2.859406 2.970141 4.207588 4.331086 13 C 4.386379 4.307586 5.589310 3.455366 6.095103 14 C 5.398763 5.093299 6.329545 3.989819 6.641239 15 C 4.680581 4.388334 5.485677 3.596100 5.871280 16 C 6.431803 5.815561 6.893275 4.561189 6.947750 17 C 5.839885 5.207746 6.125517 4.221113 6.214414 18 C 6.621433 5.864627 6.798443 4.662511 6.744647 19 H 5.612742 5.455265 6.734359 4.407660 7.108768 20 H 4.302956 4.212083 5.237514 3.745474 5.761886 21 H 7.290854 6.611166 7.650764 5.298490 7.607922 22 H 6.337459 5.632109 6.377083 4.765936 6.373868 23 H 7.584582 6.684879 7.494751 5.450367 7.271597 24 H 2.402306 3.750891 4.009172 5.016836 5.365811 25 H 2.556857 2.950810 2.682381 4.300455 3.911195 26 C 2.796018 3.967917 4.312090 5.072450 5.581467 27 C 2.771658 3.524249 3.418986 4.843906 4.671103 28 H 5.745406 3.899018 3.390662 3.388428 2.147935 29 H 2.989474 2.163583 1.078296 3.380102 2.116050 30 H 2.965304 2.144584 3.369027 1.073722 3.833208 31 H 3.703054 4.622546 4.865267 5.629724 6.006308 32 H 3.293579 4.757752 5.164187 5.871561 6.489769 33 H 3.082185 3.247086 2.867689 4.502308 3.949380 34 H 2.369539 3.017267 3.810244 3.612129 4.873315 35 H 2.428958 3.904841 4.876616 4.547591 6.114232 36 H 4.975532 3.401344 2.137716 3.842426 1.082529 37 H 4.968670 3.397822 3.846621 2.134078 3.377946 38 H 3.766633 4.524767 4.236027 5.875937 5.407585 39 O 3.675538 4.715113 5.980641 4.707255 6.980577 40 H 4.630269 5.587180 6.850249 5.458923 7.787828 41 O 4.478444 5.229179 6.624236 4.813381 7.473871 42 H 4.493957 5.453907 6.815655 5.213536 7.756496 6 7 8 9 10 6 C 0.000000 7 C 1.384722 0.000000 8 O 4.099372 5.090879 0.000000 9 Si 4.833598 6.015488 1.606313 0.000000 10 H 4.802675 5.392760 2.180038 3.032986 0.000000 11 C 5.211829 5.725938 2.524301 4.003603 2.944985 12 C 5.257499 5.316497 3.712398 5.082188 2.375685 13 C 4.217143 5.518852 2.914291 1.868282 4.159049 14 C 4.463574 5.837697 3.818805 2.873034 5.403840 15 C 4.146956 5.293148 3.646664 2.831397 4.218545 16 C 4.636780 5.938941 5.021368 4.168108 6.425260 17 C 4.333584 5.404358 4.891261 4.139485 5.462544 18 C 4.572026 5.727077 5.467290 4.672386 6.450360 19 H 4.960854 6.343400 3.897939 3.003062 5.765461 20 H 4.434012 5.413000 3.588527 2.933331 3.580976 21 H 5.232893 6.505350 5.834600 5.019106 7.392027 22 H 4.743473 5.609772 5.630960 4.974537 5.848776 23 H 5.127206 6.154266 6.507464 5.754899 7.428615 24 H 6.153626 6.307928 4.010389 5.192266 2.360249 25 H 5.154636 5.005205 4.348885 5.628345 2.796282 26 C 6.195163 6.420232 3.969349 5.439375 3.754289 27 C 5.801382 5.739381 4.425799 5.949991 3.665533 28 H 2.147810 1.082658 6.114109 6.949109 6.445849 29 H 3.841531 3.367468 4.528229 5.930990 3.802135 30 H 2.120810 3.365646 2.171033 2.756806 3.497437 31 H 6.651104 6.823632 4.688050 6.164704 4.778815 32 H 7.071113 7.346127 4.383692 5.686671 3.905013 33 H 5.265873 5.048263 4.651365 6.238093 4.190716 34 H 4.730857 5.276574 2.658309 4.147442 3.640544 35 H 5.861050 6.545020 2.460837 3.640549 3.142919 36 H 3.374698 2.146214 6.057689 7.266805 5.748039 37 H 1.082810 2.148756 4.584704 5.026579 5.544760 38 H 6.774282 6.584974 5.449046 6.931006 4.469838 39 O 5.918477 6.958554 2.618877 1.647696 2.796263 40 H 6.588394 7.677360 3.498189 2.247345 3.699869 41 O 5.928557 7.184040 2.699115 1.643738 4.433826 42 H 6.396898 7.585784 2.862190 2.253752 4.571565 11 12 13 14 15 11 C 0.000000 12 C 2.627775 0.000000 13 C 5.421354 6.173422 0.000000 14 C 6.185396 7.244447 1.397839 0.000000 15 C 6.074656 6.244030 1.398173 2.394759 0.000000 16 C 7.357494 8.201043 2.427467 1.389940 2.769197 17 C 7.263875 7.329047 2.429329 2.774230 1.387885 18 C 7.834767 8.237875 2.807008 2.406742 2.402736 19 H 6.074487 7.505343 2.148305 1.083956 3.380245 20 H 5.867139 5.668933 2.150942 3.382263 1.085387 21 H 8.064986 9.082814 3.405683 2.147260 3.852231 22 H 7.908445 7.635663 3.406674 3.857121 2.145395 23 H 8.826893 9.139094 3.889968 3.389180 3.385034 24 H 2.982138 1.096789 6.462937 7.628063 6.530287 25 H 3.630799 1.089344 6.468040 7.570477 6.311722 26 C 1.527070 2.414801 6.864612 7.681307 7.392452 27 C 2.479213 1.521051 7.127890 8.036185 7.387287 28 H 6.773689 6.340188 6.264177 6.436661 5.963719 29 H 3.912060 2.415425 6.402886 7.239956 6.290050 30 H 3.962861 4.653658 2.512342 3.005566 2.963154 31 H 2.173482 3.388532 7.559235 8.236912 8.186741 32 H 2.151880 2.751930 7.271556 8.176248 7.791103 33 H 2.840898 2.170906 7.211544 7.995952 7.464685 34 H 1.092396 3.350558 5.342732 5.888831 6.099845 35 H 1.086956 3.397383 5.283222 6.032864 6.082701 36 H 5.923700 4.818119 7.157454 7.705256 6.866128 37 H 5.981785 6.250898 4.060339 4.002181 4.017575 38 H 3.432922 2.192658 8.150037 9.098955 8.352893 39 O 4.605506 5.112401 2.861626 4.093127 3.241476 40 H 5.534039 6.035428 3.063215 4.193169 3.367615 41 O 4.594178 6.269787 2.767599 3.106329 4.039297 42 H 4.239100 6.180071 3.653518 3.984029 4.901181 16 17 18 19 20 16 C 0.000000 17 C 2.402466 0.000000 18 C 1.388495 1.388647 0.000000 19 H 2.142982 3.858150 3.385684 0.000000 20 H 3.854522 2.138123 3.381215 4.282851 0.000000 21 H 1.083040 3.384369 2.145270 2.465998 4.937560 22 H 3.385456 1.082901 2.147248 4.941047 2.458281 23 H 2.147454 2.146540 1.082965 4.279999 4.274366 24 H 8.657320 7.703781 8.690582 7.878493 5.850576 25 H 8.389102 7.269437 8.253874 7.961725 5.662982 26 C 8.818779 8.566938 9.217322 7.597304 7.061695 27 C 9.029738 8.455102 9.218128 8.138070 6.946140 28 H 6.328064 5.846544 6.031325 6.964965 6.157215 29 H 7.879733 7.014338 7.775131 7.615180 5.908520 30 H 3.761586 3.728820 4.071661 3.371603 3.297862 31 H 9.366698 9.321858 9.861535 8.046712 7.949739 32 H 9.377711 9.041993 9.767036 8.085505 7.370627 33 H 8.890890 8.414526 9.080630 8.098987 7.127877 34 H 7.001183 7.179860 7.579346 5.690627 6.070328 35 H 7.310050 7.350730 7.890732 5.814170 5.903863 36 H 7.956300 7.144937 7.687401 8.180478 6.702870 37 H 3.914392 3.932506 3.875952 4.522312 4.539201 38 H 10.091259 9.421348 10.237182 9.210183 7.839223 39 O 5.237291 4.599996 5.445869 4.390432 2.852124 40 H 5.251669 4.616889 5.429421 4.511559 3.039636 41 O 4.481768 5.174196 5.354813 2.679711 4.373558 42 H 5.362993 6.077129 6.270473 3.446642 5.145399 21 22 23 24 25 21 H 0.000000 22 H 4.280941 0.000000 23 H 2.473167 2.474645 0.000000 24 H 9.579177 7.993698 9.630011 0.000000 25 H 9.301206 7.430298 9.080134 1.745624 0.000000 26 C 9.538867 9.116640 10.185123 2.667772 3.422925 27 C 9.811665 8.848088 10.115831 2.135532 2.221535 28 H 6.783473 5.960370 6.280147 7.340193 5.960705 29 H 8.666204 7.216044 8.492888 3.465277 1.978095 30 H 4.520145 4.468001 4.973251 5.310202 4.910996 31 H 10.000648 9.921537 10.811987 3.716772 4.314194 32 H 10.137260 9.574432 10.769583 2.548339 3.777743 33 H 9.610693 8.808931 9.918402 3.057568 2.569662 34 H 7.603341 7.890758 8.531191 3.921952 4.224316 35 H 8.001765 8.064379 8.928116 3.460337 4.432203 36 H 8.593214 7.207547 8.142002 5.851290 4.255630 37 H 4.382046 4.407647 4.317763 7.100772 6.184865 38 H 10.888617 9.756258 11.125477 2.476222 2.641570 39 O 6.180665 5.197260 6.492940 4.908763 5.586875 40 H 6.170794 5.187203 6.438681 5.780117 6.468419 41 O 5.070470 6.132200 6.403017 6.332049 6.969390 42 H 5.895878 7.020855 7.318065 6.187917 6.993402 26 27 28 29 30 26 C 0.000000 27 C 1.532561 0.000000 28 H 7.434247 6.713081 0.000000 29 H 3.914534 2.729597 4.256109 0.000000 30 H 5.282537 5.330375 4.259391 4.285279 0.000000 31 H 1.090271 2.189050 7.779701 4.481239 5.849774 32 H 1.092301 2.147908 8.382004 4.700643 5.988386 33 H 2.160720 1.093916 5.956059 2.204210 5.130801 34 H 2.191678 3.019353 6.270093 3.985141 3.610896 35 H 2.201007 3.392027 7.595967 4.923112 4.294625 36 H 6.103899 5.017677 2.478926 2.418352 4.915606 37 H 7.082643 6.807705 2.486281 4.924299 2.424932 38 H 2.178558 1.091162 7.509610 3.370572 6.398578 39 O 5.806646 6.214884 7.917069 6.381384 4.024396 40 H 6.734980 7.162623 8.589640 7.281612 4.711134 41 O 6.053819 6.885197 8.073392 7.210386 3.827107 42 H 5.626937 6.632255 8.513745 7.304222 4.307061 31 32 33 34 35 31 H 0.000000 32 H 1.757655 0.000000 33 H 2.449986 3.042641 0.000000 34 H 2.403734 3.033821 2.991257 0.000000 35 H 2.750615 2.378644 3.888114 1.746724 0.000000 36 H 6.461328 7.004924 4.217021 5.654687 6.923993 37 H 7.506185 7.945549 6.284900 5.431800 6.515988 38 H 2.615703 2.420684 1.759851 4.017806 4.232034 39 O 6.693031 5.788687 6.726613 5.090168 4.162687 40 H 7.610870 6.667343 7.685048 5.995317 5.024723 41 O 6.590576 6.239863 7.173433 4.590006 3.949204 42 H 6.081250 5.741560 6.974051 4.265702 3.443874 36 37 38 39 40 36 H 0.000000 37 H 4.280596 0.000000 38 H 5.580841 7.805681 0.000000 39 O 7.954110 6.215393 7.051211 0.000000 40 H 8.768327 6.774058 7.978710 0.960071 0.000000 41 O 8.531337 5.968207 7.858207 2.711790 2.957280 42 H 8.784545 6.529400 7.562358 3.148595 3.483750 41 42 41 O 0.000000 42 H 0.959585 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789184 0.2081787 0.1519118 Leave Link 202 at Fri Mar 2 14:30:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2039.4761938902 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031143073 Hartrees. Nuclear repulsion after empirical dispersion term = 2039.4730795830 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 390.430 Ang**2 GePol: Cavity volume = 492.293 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151249093 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2039.4579546737 Hartrees. Leave Link 301 at Fri Mar 2 14:30:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44481 LenP2D= 96194. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 14:30:38 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:30:39 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000028 0.000027 -0.000008 Rot= 1.000000 0.000013 -0.000005 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45886429468 Leave Link 401 at Fri Mar 2 14:30:47 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 138. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2172 85. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 2887. Iteration 1 A^-1*A deviation from orthogonality is 5.38D-11 for 2049 2046. E= -1479.00229955368 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00229955368 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=9.44D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1479.00232744547 Delta-E= -0.000027891785 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00232744547 IErMin= 2 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 2.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.104D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.66D-04 DE=-2.79D-05 OVMax= 4.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.08D+00 E= -1479.00232833451 Delta-E= -0.000000889046 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00232833451 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.542D+00 0.514D+00 Coeff: -0.553D-01 0.542D+00 0.514D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.22D-04 DE=-8.89D-07 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.12D+00 8.33D-01 E= -1479.00232902932 Delta-E= -0.000000694808 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00232902932 IErMin= 4 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-02-0.368D-02 0.157D+00 0.855D+00 Coeff: -0.846D-02-0.368D-02 0.157D+00 0.855D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=2.94D-05 DE=-6.95D-07 OVMax= 7.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.12D+00 9.55D-01 9.91D-01 E= -1479.00232907199 Delta-E= -0.000000042674 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00232907199 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.429D-01 0.168D-01 0.317D+00 0.708D+00 Coeff: 0.838D-03-0.429D-01 0.168D-01 0.317D+00 0.708D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.29D-05 DE=-4.27D-08 OVMax= 1.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.12D+00 9.83D-01 1.05D+00 9.00D-01 E= -1479.00232907603 Delta-E= -0.000000004032 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00232907603 IErMin= 6 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.175D-01-0.920D-02 0.488D-01 0.302D+00 0.675D+00 Coeff: 0.114D-02-0.175D-01-0.920D-02 0.488D-01 0.302D+00 0.675D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=5.86D-06 DE=-4.03D-09 OVMax= 5.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.15D-08 CP: 1.00D+00 1.12D+00 9.88D-01 1.07D+00 9.77D-01 CP: 8.44D-01 E= -1479.00232907651 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00232907651 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 5.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.197D-03-0.532D-02-0.237D-01 0.185D-01 0.227D+00 Coeff-Com: 0.784D+00 Coeff: 0.246D-03-0.197D-03-0.532D-02-0.237D-01 0.185D-01 0.227D+00 Coeff: 0.784D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.42D-06 DE=-4.89D-10 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.79D-09 CP: 1.00D+00 1.12D+00 9.90D-01 1.07D+00 1.00D+00 CP: 9.42D-01 9.16D-01 E= -1479.00232907660 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00232907660 IErMin= 8 ErrMin= 6.81D-08 ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 4.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.175D-02-0.112D-02-0.146D-01-0.231D-01 0.173D-01 Coeff-Com: 0.302D+00 0.718D+00 Coeff: -0.168D-04 0.175D-02-0.112D-02-0.146D-01-0.231D-01 0.173D-01 Coeff: 0.302D+00 0.718D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=2.63D-07 DE=-8.91D-11 OVMax= 9.68D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00232908 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0036 KE= 1.473668775667D+03 PE=-7.558314275810D+03 EE= 2.566185216393D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Fri Mar 2 14:46:49 2018, MaxMem= 3087007744 cpu: 11483.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 14:46:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54368242D+02 Leave Link 801 at Fri Mar 2 14:46:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 14:46:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 14:46:50 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 14:46:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 14:46:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44481 LenP2D= 96194. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 14:47:12 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 14:47:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 14:51:56 2018, MaxMem= 3087007744 cpu: 3402.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.53582184D-01-2.91802716D-01 8.66746373D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002643217 0.000504565 -0.000064084 2 6 -0.000470542 -0.000000663 0.000000845 3 6 -0.000297176 0.000375081 -0.000329533 4 6 -0.000221536 -0.000442808 0.000369136 5 6 0.000164335 0.000249314 -0.000368830 6 6 0.000210190 -0.000500570 0.000351632 7 6 0.000418840 -0.000178490 -0.000016136 8 8 0.000378404 -0.000275879 0.000776399 9 14 0.001241266 0.000150359 0.000297951 10 1 -0.000061629 0.000041307 0.000023942 11 6 -0.000734352 0.000276795 -0.000366297 12 6 -0.001089815 0.000380928 -0.000250690 13 6 0.000432686 0.000153847 -0.000097012 14 6 0.000408629 0.000008404 -0.000319108 15 6 0.000358347 0.000106261 0.000041518 16 6 0.000136912 -0.000057998 -0.000414009 17 6 0.000062097 0.000035831 -0.000051421 18 6 -0.000082718 -0.000011981 -0.000322087 19 1 0.000049217 -0.000000398 -0.000036205 20 1 0.000038749 0.000009838 0.000020598 21 1 0.000007215 -0.000009835 -0.000047823 22 1 -0.000005955 0.000001402 0.000007064 23 1 -0.000028212 -0.000002458 -0.000034539 24 1 -0.000108314 -0.000009599 -0.000040431 25 1 -0.000100885 0.000069742 -0.000052444 26 6 -0.000546956 -0.000072595 0.000376294 27 6 -0.000873123 0.000402570 0.000401269 28 1 0.000063959 -0.000021023 -0.000004230 29 1 -0.000042084 0.000068215 -0.000045820 30 1 -0.000031082 -0.000060396 0.000060310 31 1 -0.000044175 -0.000002521 0.000089541 32 1 -0.000006573 -0.000056953 0.000022359 33 1 -0.000090279 0.000062010 0.000048403 34 1 -0.000120563 0.000025390 -0.000074053 35 1 -0.000012591 0.000061562 -0.000065680 36 1 0.000025896 0.000044196 -0.000056817 37 1 0.000035409 -0.000069124 0.000051065 38 1 -0.000062445 0.000024118 0.000054360 39 8 0.001638119 -0.000357336 -0.000030583 40 1 0.000157445 0.000024299 0.000006515 41 8 0.001675247 -0.000846169 0.000061933 42 1 0.000171260 -0.000099235 0.000026698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643217 RMS 0.000424287 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 14:51:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 300 Point Number: 124 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.540341 -0.259693 -1.170321 2 6 1.637340 -0.439579 0.665097 3 6 2.869258 -0.511576 1.324784 4 6 0.485310 -0.505233 1.450289 5 6 2.940080 -0.623854 2.706346 6 6 0.554334 -0.596040 2.832657 7 6 1.782533 -0.652779 3.469654 8 8 -0.287626 -0.415353 -1.175248 9 14 -1.673519 0.378906 -1.344640 10 1 1.273615 1.037932 -1.625869 11 6 1.559136 -1.850336 -2.125193 12 6 3.386069 -0.047175 -1.562944 13 6 -2.425672 0.936230 0.272188 14 6 -3.408457 0.198391 0.938281 15 6 -1.940950 2.090328 0.895075 16 6 -3.880450 0.592530 2.184800 17 6 -2.407831 2.490206 2.139400 18 6 -3.377284 1.737167 2.788579 19 1 -3.808556 -0.695425 0.473550 20 1 -1.177221 2.682993 0.401584 21 1 -4.641605 0.007110 2.685703 22 1 -2.013725 3.385572 2.603808 23 1 -3.741588 2.044283 3.761089 24 1 3.381407 0.475826 -2.526995 25 1 3.930890 0.597831 -0.874607 26 6 2.956358 -2.154449 -2.661129 27 6 3.977717 -1.432190 -1.775741 28 1 1.839940 -0.724640 4.548399 29 1 3.797599 -0.482578 0.777001 30 1 -0.482587 -0.487505 0.985809 31 1 3.137450 -3.228796 -2.702078 32 1 3.044405 -1.771474 -3.680295 33 1 4.083523 -1.966857 -0.827275 34 1 1.216380 -2.595366 -1.403544 35 1 0.797835 -1.795875 -2.899097 36 1 3.909578 -0.679619 3.184710 37 1 -0.365017 -0.623001 3.404097 38 1 4.961523 -1.410074 -2.247199 39 8 -1.363920 1.705655 -2.271347 40 1 -2.109971 2.278723 -2.463015 41 8 -2.846425 -0.551439 -2.023333 42 1 -2.582432 -1.163748 -2.713397 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.81915 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. Point Number125 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 14:51:57 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.536263 -0.258906 -1.170387 2 6 0 1.635489 -0.439578 0.665118 3 6 0 2.868103 -0.509986 1.323486 4 6 0 0.484452 -0.507085 1.451791 5 6 0 2.940791 -0.622787 2.704880 6 6 0 0.555223 -0.598150 2.834079 7 6 0 1.784258 -0.653531 3.469607 8 8 0 -0.286601 -0.416294 -1.172854 9 14 0 -1.671419 0.379152 -1.344141 10 1 0 1.270622 1.039723 -1.624611 11 6 0 1.556184 -1.849168 -2.126656 12 6 0 3.381681 -0.045624 -1.563979 13 6 0 -2.423968 0.936902 0.271758 14 6 0 -3.406844 0.198466 0.936964 15 6 0 -1.939530 2.090787 0.895223 16 6 0 -3.879901 0.592306 2.183116 17 6 0 -2.407574 2.490355 2.139190 18 6 0 -3.377604 1.737111 2.787285 19 1 0 -3.806226 -0.695414 0.471754 20 1 0 -1.175338 2.683525 0.402546 21 1 0 -4.641264 0.006625 2.683383 22 1 0 -2.013985 3.385646 2.604164 23 1 0 -3.742921 2.044140 3.759438 24 1 0 3.376116 0.475455 -2.529102 25 1 0 3.926088 0.601314 -0.877090 26 6 0 2.954136 -2.154734 -2.659586 27 6 0 3.974194 -1.430550 -1.774150 28 1 0 1.843073 -0.725711 4.548254 29 1 0 3.795765 -0.479143 0.774718 30 1 0 -0.484152 -0.490526 0.988696 31 1 0 3.135356 -3.229166 -2.697721 32 1 0 3.044066 -1.774163 -3.679476 33 1 0 4.079192 -1.963859 -0.824851 34 1 0 1.210329 -2.594468 -1.406807 35 1 0 0.796914 -1.792825 -2.902529 36 1 0 3.910965 -0.677375 3.182009 37 1 0 -0.363388 -0.626491 3.406648 38 1 0 4.958491 -1.408898 -2.244618 39 8 0 -1.358851 1.704525 -2.271438 40 1 0 -2.102817 2.280343 -2.462916 41 8 0 -2.841417 -0.553997 -2.023279 42 1 0 -2.574549 -1.167773 -2.710949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847043 0.000000 3 C 2.838352 1.399193 0.000000 4 C 2.836144 1.395814 2.387103 0.000000 5 C 4.137971 2.428581 1.387897 2.759931 0.000000 6 C 4.136819 2.428273 2.763889 1.387091 2.389191 7 C 4.663344 2.816570 2.408560 2.404688 1.386838 8 O 1.829647 2.659533 4.024009 2.737065 5.049309 9 Si 3.275139 3.955135 5.339856 3.640114 6.218596 10 H 1.401186 2.750332 3.693890 3.531986 4.929290 11 C 1.855743 3.128456 3.926579 3.969267 5.173480 12 C 1.898940 2.858892 2.969318 4.207345 4.330204 13 C 4.381001 4.304489 5.586200 3.454922 6.093714 14 C 5.392997 5.089806 6.326632 3.988112 6.640215 15 C 4.676423 4.385939 5.482770 3.596442 5.869912 16 C 6.426926 5.812799 6.891268 4.559724 6.947699 17 C 5.836573 5.206126 6.123739 4.221490 6.214230 18 C 6.617653 5.862821 6.797132 4.662128 6.745221 19 H 5.606189 5.451157 6.731011 4.405209 7.107346 20 H 4.299394 4.209925 5.234124 3.746439 5.759770 21 H 7.285868 6.608337 7.648974 5.296573 7.608165 22 H 6.335160 5.631243 6.375803 4.766918 6.373969 23 H 7.581357 6.683635 7.494203 5.450200 7.273005 24 H 2.402177 3.751015 4.008941 5.017431 5.365652 25 H 2.556808 2.951052 2.682695 4.300825 3.911489 26 C 2.796827 3.966642 4.310158 5.071243 5.578937 27 C 2.771424 3.521590 3.415586 4.841258 4.667132 28 H 5.745859 3.899193 3.390628 3.388471 2.147931 29 H 2.989530 2.163416 1.078264 3.379941 2.115925 30 H 2.966035 2.144803 3.368988 1.073744 3.833147 31 H 3.703011 4.619533 4.861632 5.626318 6.001597 32 H 3.296211 4.758226 5.163210 5.872564 6.488170 33 H 3.081030 3.242703 2.862837 4.497492 3.943784 34 H 2.370016 3.019468 3.814155 3.613259 4.877294 35 H 2.428962 3.906737 4.877981 4.550918 6.116227 36 H 4.975709 3.401334 2.137683 3.842349 1.082529 37 H 4.969208 3.398003 3.846514 2.134141 3.377882 38 H 3.766709 4.522000 4.231918 5.873136 5.402464 39 O 3.667296 4.710267 5.974502 4.706529 6.976177 40 H 4.621831 5.581891 6.843451 5.457898 7.782819 41 O 4.469740 5.223338 6.618262 4.810376 7.469548 42 H 4.483095 5.445413 6.806747 5.207917 7.749012 6 7 8 9 10 6 C 0.000000 7 C 1.384735 0.000000 8 O 4.098445 5.088927 0.000000 9 Si 4.834313 6.015007 1.606175 0.000000 10 H 4.803576 5.392772 2.179224 3.028305 0.000000 11 C 5.213047 5.727105 2.521651 3.999396 2.946063 12 C 5.257097 5.315854 3.707650 5.075686 2.374495 13 C 4.218703 5.519500 2.913140 1.867764 4.154129 14 C 4.464484 5.838469 3.816435 2.871896 5.398896 15 C 4.148896 5.293896 3.646172 2.831312 4.214188 16 C 4.638024 5.940528 5.019125 4.167058 6.420815 17 C 4.335885 5.406060 4.890477 4.139166 5.458907 18 C 4.574140 5.729358 5.465725 4.671594 6.446486 19 H 4.961076 6.343689 3.894921 3.001595 5.760195 20 H 4.435830 5.413133 3.588958 2.933794 3.576894 21 H 5.233730 6.507018 5.832024 5.017937 7.387591 22 H 4.745980 5.611648 5.630672 4.974482 5.845899 23 H 5.129526 6.157203 6.505951 5.754114 7.425124 24 H 6.154168 6.308180 4.006261 5.185656 2.360001 25 H 5.155019 5.005582 4.343933 5.621351 2.793294 26 C 6.193391 6.417884 3.966727 5.435691 3.756321 27 C 5.798106 5.735553 4.420933 5.944147 3.665230 28 H 2.147842 1.082658 6.112473 6.949295 6.445830 29 H 3.841386 3.367343 4.523572 5.925905 3.800011 30 H 2.120689 3.365587 2.171827 2.758273 3.500039 31 H 6.646814 6.818746 4.684790 6.160944 4.780398 32 H 7.071333 7.345225 4.384097 5.685628 3.909671 33 H 5.260350 5.042425 4.645020 6.231283 4.189175 34 H 4.732817 5.279777 2.653295 4.141355 3.641212 35 H 5.864668 6.548050 2.461832 3.638506 3.143374 36 H 3.374661 2.146197 6.054135 7.263973 5.746602 37 H 1.082813 2.148739 4.584966 5.029141 5.546154 38 H 6.770469 6.580175 5.444716 6.925582 4.469958 39 O 5.918808 6.956950 2.618106 1.647480 2.788275 40 H 6.588555 7.675403 3.497822 2.247730 3.690798 41 O 5.927313 7.181822 2.696158 1.643439 4.428064 42 H 6.392752 7.580430 2.857475 2.253172 4.564922 11 12 13 14 15 11 C 0.000000 12 C 2.627131 0.000000 13 C 5.418135 6.167727 0.000000 14 C 6.181442 7.238672 1.397795 0.000000 15 C 6.072480 6.239168 1.398156 2.394917 0.000000 16 C 7.354316 8.196235 2.427298 1.389888 2.769323 17 C 7.262250 7.325307 2.429153 2.774282 1.387866 18 C 7.832654 8.234050 2.806712 2.406651 2.402715 19 H 6.069459 7.498830 2.148277 1.083950 3.380355 20 H 5.865440 5.664089 2.151017 3.382416 1.085385 21 H 8.061563 9.078021 3.405547 2.147224 3.852351 22 H 7.907594 7.632840 3.406545 3.857166 2.145386 23 H 8.825218 9.135965 3.889669 3.389074 3.384985 24 H 2.979595 1.096821 6.457455 7.622263 6.526208 25 H 3.630802 1.089369 6.461864 7.564719 6.305958 26 C 1.526975 2.414849 6.861122 7.676900 7.389796 27 C 2.479168 1.520942 7.122292 8.030165 7.382242 28 H 6.774872 6.339498 6.265807 6.438723 5.965348 29 H 3.912884 2.414314 6.398690 7.236232 6.285911 30 H 3.964127 4.653897 2.512854 3.003250 2.964799 31 H 2.173544 3.388360 7.555131 8.231645 8.183252 32 H 2.151899 2.752664 7.270593 8.174169 7.791145 33 H 2.841376 2.170819 7.204724 7.988765 7.458138 34 H 1.092370 3.352026 5.338190 5.883199 6.096931 35 H 1.087034 3.394915 5.282195 6.031461 6.082227 36 H 5.924527 4.817018 7.155895 7.704392 6.864430 37 H 5.983072 6.250606 4.064200 4.005311 4.021825 38 H 3.432702 2.192741 8.144669 9.093124 8.347999 39 O 4.598601 5.102565 2.862091 4.093449 3.242549 40 H 5.527588 6.024777 3.063726 4.194507 3.367447 41 O 4.585526 6.260699 2.768436 3.106275 4.040537 42 H 4.227133 6.168584 3.653611 3.983289 4.901626 16 17 18 19 20 16 C 0.000000 17 C 2.402554 0.000000 18 C 1.388489 1.388654 0.000000 19 H 2.142991 3.858198 3.385643 0.000000 20 H 3.854645 2.138143 3.381221 4.282942 0.000000 21 H 1.083034 3.384439 2.145277 2.466059 4.937677 22 H 3.385510 1.082894 2.147245 4.941089 2.458338 23 H 2.147412 2.146500 1.082962 4.279957 4.274345 24 H 8.652655 7.700899 8.687260 7.871602 5.846868 25 H 8.384415 7.265101 8.249945 7.955475 5.656644 26 C 8.814877 8.564639 9.214433 7.591930 7.059600 27 C 9.024340 8.450721 9.213560 8.131387 6.941275 28 H 6.331151 5.849330 6.035062 6.966588 6.157970 29 H 7.877020 7.011499 7.772994 7.611100 5.903630 30 H 3.759026 3.729455 4.070546 3.368291 3.300895 31 H 9.361627 9.318406 9.857375 8.040587 7.946927 32 H 9.376113 9.042310 9.766570 8.082260 7.371381 33 H 8.884200 8.408548 9.074607 8.091351 7.121430 34 H 6.996679 7.177655 7.576418 5.683417 6.068144 35 H 7.309257 7.350735 7.890566 5.811970 5.903474 36 H 7.956599 7.144642 7.688223 8.179294 6.700115 37 H 3.917699 3.936988 3.880170 4.524543 4.543137 38 H 10.085971 9.417051 10.232687 9.203695 7.834491 39 O 5.237917 4.601194 5.446751 4.390268 2.853473 40 H 5.252915 4.616965 5.429990 4.513206 3.038692 41 O 4.481765 5.175176 5.355203 2.678814 4.375157 42 H 5.362247 6.077304 6.270074 3.445251 5.146274 21 22 23 24 25 21 H 0.000000 22 H 4.280964 0.000000 23 H 2.473132 2.474575 0.000000 24 H 9.574350 7.992047 9.627420 0.000000 25 H 9.296781 7.426716 9.077051 1.745696 0.000000 26 C 9.534615 9.115103 10.182583 2.667019 3.423125 27 C 9.806181 8.844415 10.111773 2.135534 2.221599 28 H 6.786802 5.963190 6.284715 7.340436 5.961066 29 H 8.663857 7.213644 8.491602 3.464476 1.978091 30 H 4.516713 4.469321 4.972034 5.311280 4.911567 31 H 9.995120 9.918741 10.808023 3.716263 4.314224 32 H 10.135160 9.575576 10.769405 2.548411 3.778124 33 H 9.604002 8.803530 9.912881 3.057620 2.570269 34 H 7.598452 7.889604 8.528861 3.921047 4.227171 35 H 8.000888 8.064824 8.928282 3.454971 4.430128 36 H 8.594015 7.207432 8.143835 5.850801 4.255768 37 H 4.384538 4.411995 4.321803 7.101500 6.185266 38 H 10.883206 9.752628 11.121454 2.477020 2.641390 39 O 6.181208 5.198736 6.493889 4.898665 5.576008 40 H 6.172350 5.186992 6.439211 5.768944 6.456136 41 O 5.070149 6.133405 6.403347 6.322448 6.960432 42 H 5.894857 7.021274 7.317608 6.176057 6.982191 26 27 28 29 30 26 C 0.000000 27 C 1.532631 0.000000 28 H 7.431657 6.709045 0.000000 29 H 3.912849 2.726489 4.255982 0.000000 30 H 5.282175 5.328585 4.259313 4.285278 0.000000 31 H 1.090274 2.188983 7.774409 4.478459 5.847278 32 H 1.092291 2.147900 8.380763 4.699146 5.990650 33 H 2.160657 1.093898 5.950084 2.200757 5.126770 34 H 2.191731 3.021357 6.273386 3.989753 3.610578 35 H 2.200819 3.391104 7.599167 4.923516 4.298691 36 H 6.101012 5.013461 2.478939 2.418185 4.915546 37 H 7.081008 6.804542 2.486278 4.924156 2.424781 38 H 2.178511 1.091169 7.504378 3.366418 6.396881 39 O 5.800552 6.206236 7.916222 6.373189 4.026390 40 H 6.729143 7.153684 8.588535 7.272573 4.712899 41 O 6.046129 6.876261 8.072111 7.203234 3.825273 42 H 5.616323 6.620625 8.509220 7.294175 4.302998 31 32 33 34 35 31 H 0.000000 32 H 1.757615 0.000000 33 H 2.449381 3.042426 0.000000 34 H 2.403129 3.033236 2.994447 0.000000 35 H 2.751969 2.377748 3.888360 1.746633 0.000000 36 H 6.456348 7.002460 4.211683 5.659144 6.925543 37 H 7.501896 7.946134 6.279382 5.433126 6.520149 38 H 2.615816 2.420177 1.759798 4.019480 4.230717 39 O 6.687370 5.785285 6.717289 5.082284 4.156568 40 H 7.605806 6.664041 7.675529 5.987995 5.019203 41 O 6.582797 6.234637 7.163711 4.578231 3.942744 42 H 6.070628 5.733636 6.961564 4.249887 3.434262 36 37 38 39 40 36 H 0.000000 37 H 4.280554 0.000000 38 H 5.575009 7.802010 0.000000 39 O 7.948868 6.218137 7.042935 0.000000 40 H 8.762355 6.776952 7.969957 0.960060 0.000000 41 O 8.526717 5.969086 7.849739 2.713025 2.961806 42 H 8.776636 6.527420 7.551310 3.149791 3.489062 41 42 41 O 0.000000 42 H 0.959598 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3790015 0.2084197 0.1520715 Leave Link 202 at Fri Mar 2 14:51:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2040.1442409224 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031157655 Hartrees. Nuclear repulsion after empirical dispersion term = 2040.1411251569 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.03% GePol: Cavity surface area = 390.315 Ang**2 GePol: Cavity volume = 492.152 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151195772 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2040.1260055797 Hartrees. Leave Link 301 at Fri Mar 2 14:51:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44492 LenP2D= 96221. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 14:52:01 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 14:52:01 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000028 0.000026 -0.000007 Rot= 1.000000 0.000014 -0.000006 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45892083593 Leave Link 401 at Fri Mar 2 14:52:10 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 6.80D-15 for 1467 191. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-10 for 2046 2045. Iteration 2 A*A^-1 deviation from unit magnitude is 1.31D-14 for 97. Iteration 2 A*A^-1 deviation from orthogonality is 8.10D-15 for 2231 90. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2840. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 2663 1798. E= -1479.00243007812 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00243007812 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=9.72D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -1479.00245856915 Delta-E= -0.000028491030 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00245856915 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-01 0.105D+01 Coeff: -0.475D-01 0.105D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=1.58D-04 DE=-2.85D-05 OVMax= 4.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.09D+00 E= -1479.00245951119 Delta-E= -0.000000942045 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00245951119 IErMin= 3 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-07 BMatP= 9.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.540D+00 0.516D+00 Coeff: -0.560D-01 0.540D+00 0.516D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.17D-04 DE=-9.42D-07 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.12D+00 8.33D-01 E= -1479.00246015168 Delta-E= -0.000000640485 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00246015168 IErMin= 4 ErrMin= 4.51D-06 ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 9.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-02-0.124D-01 0.159D+00 0.861D+00 Coeff: -0.751D-02-0.124D-01 0.159D+00 0.861D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=2.86D-05 DE=-6.40D-07 OVMax= 6.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 1.12D+00 9.57D-01 9.87D-01 E= -1479.00246019431 Delta-E= -0.000000042634 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00246019431 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.441D-01 0.194D-01 0.322D+00 0.702D+00 Coeff: 0.104D-02-0.441D-01 0.194D-01 0.322D+00 0.702D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.27D-05 DE=-4.26D-08 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.12D+00 9.84D-01 1.04D+00 8.93D-01 E= -1479.00246019817 Delta-E= -0.000000003857 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00246019817 IErMin= 6 ErrMin= 6.58D-07 ErrMax= 6.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.172D-01-0.840D-02 0.495D-01 0.299D+00 0.676D+00 Coeff: 0.114D-02-0.172D-01-0.840D-02 0.495D-01 0.299D+00 0.676D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=5.62D-06 DE=-3.86D-09 OVMax= 4.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 1.12D+00 9.89D-01 1.06D+00 9.70D-01 CP: 8.43D-01 E= -1479.00246019867 Delta-E= -0.000000000501 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00246019867 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03 0.130D-03-0.542D-02-0.246D-01 0.168D-01 0.226D+00 Coeff-Com: 0.787D+00 Coeff: 0.221D-03 0.130D-03-0.542D-02-0.246D-01 0.168D-01 0.226D+00 Coeff: 0.787D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.39D-06 DE=-5.01D-10 OVMax= 2.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.12D+00 9.91D-01 1.06D+00 9.97D-01 CP: 9.40D-01 9.15D-01 E= -1479.00246019867 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00246019867 IErMin= 8 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.180D-02-0.128D-02-0.150D-01-0.229D-01 0.189D-01 Coeff-Com: 0.306D+00 0.712D+00 Coeff: -0.240D-04 0.180D-02-0.128D-02-0.150D-01-0.229D-01 0.189D-01 Coeff: 0.306D+00 0.712D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=2.49D-07 DE= 2.73D-12 OVMax= 9.16D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00246020 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 KE= 1.473674690505D+03 PE=-7.559647548083D+03 EE= 2.566844391800D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Fri Mar 2 15:08:14 2018, MaxMem= 3087007744 cpu: 11510.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:08:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55181186D+02 Leave Link 801 at Fri Mar 2 15:08:15 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:08:15 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:08:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:08:18 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:08:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44492 LenP2D= 96221. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Fri Mar 2 15:08:41 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:08:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:13:25 2018, MaxMem= 3087007744 cpu: 3400.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.31043773D-01-2.82146533D-01 8.89401223D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002400691 0.000453675 -0.000014450 2 6 -0.000417554 0.000002212 0.000013431 3 6 -0.000254365 0.000386474 -0.000294460 4 6 -0.000186811 -0.000442468 0.000348372 5 6 0.000173734 0.000261798 -0.000331602 6 6 0.000215641 -0.000508295 0.000330782 7 6 0.000409684 -0.000180451 -0.000010078 8 8 0.000281574 -0.000319155 0.000752387 9 14 0.001103491 0.000125950 0.000252826 10 1 -0.000060933 0.000036439 0.000023540 11 6 -0.000689218 0.000266595 -0.000334874 12 6 -0.001010014 0.000365712 -0.000246296 13 6 0.000380460 0.000166005 -0.000107940 14 6 0.000363954 0.000026990 -0.000311609 15 6 0.000322040 0.000113062 0.000028896 16 6 0.000125228 -0.000048828 -0.000390279 17 6 0.000059857 0.000034894 -0.000047796 18 6 -0.000069901 -0.000013982 -0.000298013 19 1 0.000043833 0.000001764 -0.000035447 20 1 0.000034764 0.000010512 0.000018273 21 1 0.000006933 -0.000009032 -0.000044762 22 1 -0.000004780 0.000000853 0.000007134 23 1 -0.000024761 -0.000003287 -0.000031151 24 1 -0.000101685 -0.000008523 -0.000038527 25 1 -0.000092651 0.000065622 -0.000050986 26 6 -0.000518043 -0.000068698 0.000355272 27 6 -0.000813374 0.000383074 0.000360865 28 1 0.000061046 -0.000021609 -0.000003677 29 1 -0.000038030 0.000069117 -0.000041195 30 1 -0.000026723 -0.000060150 0.000055800 31 1 -0.000042463 -0.000001820 0.000085270 32 1 -0.000007188 -0.000054772 0.000021389 33 1 -0.000083281 0.000059364 0.000044370 34 1 -0.000113596 0.000025273 -0.000070770 35 1 -0.000010729 0.000060990 -0.000059666 36 1 0.000025412 0.000045849 -0.000051688 37 1 0.000035277 -0.000070508 0.000047363 38 1 -0.000058456 0.000023008 0.000048712 39 8 0.001568298 -0.000348519 -0.000031180 40 1 0.000152480 0.000021869 0.000004234 41 8 0.001503216 -0.000747588 0.000012870 42 1 0.000158328 -0.000099419 0.000034662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400691 RMS 0.000391085 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:13:25 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 300 Point Number: 125 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.536263 -0.258906 -1.170387 2 6 1.635489 -0.439578 0.665118 3 6 2.868103 -0.509986 1.323486 4 6 0.484452 -0.507085 1.451791 5 6 2.940791 -0.622787 2.704880 6 6 0.555223 -0.598150 2.834079 7 6 1.784258 -0.653531 3.469607 8 8 -0.286601 -0.416294 -1.172854 9 14 -1.671419 0.379152 -1.344141 10 1 1.270622 1.039723 -1.624611 11 6 1.556184 -1.849168 -2.126656 12 6 3.381681 -0.045624 -1.563979 13 6 -2.423968 0.936902 0.271758 14 6 -3.406844 0.198466 0.936964 15 6 -1.939530 2.090787 0.895223 16 6 -3.879901 0.592306 2.183116 17 6 -2.407574 2.490355 2.139190 18 6 -3.377604 1.737111 2.787285 19 1 -3.806226 -0.695414 0.471754 20 1 -1.175338 2.683525 0.402546 21 1 -4.641264 0.006625 2.683383 22 1 -2.013985 3.385646 2.604164 23 1 -3.742921 2.044140 3.759438 24 1 3.376116 0.475455 -2.529102 25 1 3.926088 0.601314 -0.877090 26 6 2.954136 -2.154734 -2.659586 27 6 3.974194 -1.430550 -1.774150 28 1 1.843073 -0.725711 4.548254 29 1 3.795765 -0.479143 0.774718 30 1 -0.484152 -0.490526 0.988696 31 1 3.135356 -3.229166 -2.697721 32 1 3.044066 -1.774163 -3.679476 33 1 4.079192 -1.963859 -0.824851 34 1 1.210329 -2.594468 -1.406807 35 1 0.796914 -1.792825 -2.902529 36 1 3.910965 -0.677375 3.182009 37 1 -0.363388 -0.626491 3.406648 38 1 4.958491 -1.408898 -2.244618 39 8 -1.358851 1.704525 -2.271438 40 1 -2.102817 2.280343 -2.462916 41 8 -2.841417 -0.553997 -2.023279 42 1 -2.574549 -1.167773 -2.710949 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 13.93065 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. Point Number126 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:13:25 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.532286 -0.258149 -1.170375 2 6 0 1.633733 -0.439565 0.665196 3 6 0 2.867049 -0.508226 1.322245 4 6 0 0.483682 -0.509075 1.453316 5 6 0 2.941599 -0.621583 2.703466 6 6 0 0.556203 -0.600455 2.835517 7 6 0 1.786074 -0.654348 3.469585 8 8 0 -0.285811 -0.417442 -1.170360 9 14 0 -1.669420 0.379370 -1.343688 10 1 0 1.267441 1.041400 -1.623286 11 6 0 1.553215 -1.847961 -2.128091 12 6 0 3.377313 -0.044027 -1.565070 13 6 0 -2.422367 0.937674 0.271249 14 6 0 -3.405312 0.198629 0.935583 15 6 0 -1.938166 2.091308 0.895326 16 6 0 -3.879365 0.592108 2.181411 17 6 0 -2.407307 2.490510 2.138979 18 6 0 -3.377890 1.737043 2.786001 19 1 0 -3.804011 -0.695287 0.469867 20 1 0 -1.173524 2.684130 0.403456 21 1 0 -4.640916 0.006148 2.681050 22 1 0 -2.014200 3.385698 2.604545 23 1 0 -3.744166 2.043940 3.757832 24 1 0 3.370773 0.475113 -2.531267 25 1 0 3.921352 0.604843 -0.879677 26 6 0 2.951878 -2.155022 -2.658021 27 6 0 3.970672 -1.428873 -1.772617 28 1 0 1.846290 -0.726893 4.548131 29 1 0 3.794027 -0.475402 0.772497 30 1 0 -0.485615 -0.493763 0.991567 31 1 0 3.133204 -3.229536 -2.693269 32 1 0 3.043673 -1.776930 -3.678655 33 1 0 4.074907 -1.960779 -0.822468 34 1 0 1.204189 -2.593543 -1.410112 35 1 0 0.795998 -1.789594 -2.905925 36 1 0 3.912445 -0.674874 3.179375 37 1 0 -0.361661 -0.630319 3.409208 38 1 0 4.955437 -1.407687 -2.242137 39 8 0 -1.353635 1.703338 -2.271537 40 1 0 -2.095421 2.281965 -2.462948 41 8 0 -2.836602 -0.556408 -2.023372 42 1 0 -2.566726 -1.172225 -2.708059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847302 0.000000 3 C 2.838536 1.399105 0.000000 4 C 2.836598 1.395916 2.386969 0.000000 5 C 4.138224 2.428619 1.387869 2.759871 0.000000 6 C 4.137279 2.428425 2.763785 1.387115 2.389141 7 C 4.663755 2.816725 2.408512 2.404718 1.386812 8 O 1.825062 2.656013 4.020180 2.735725 5.046224 9 Si 3.269156 3.951846 5.336157 3.639837 6.216338 10 H 1.401463 2.750378 3.692727 3.533233 4.928397 11 C 1.856115 3.129299 3.927578 3.970264 5.174510 12 C 1.898884 2.858428 2.968575 4.207140 4.329414 13 C 4.375791 4.301619 5.583291 3.454777 6.092544 14 C 5.387353 5.086490 6.323896 3.986624 6.639385 15 C 4.672377 4.383691 5.479957 3.597040 5.868667 16 C 6.422100 5.810121 6.889340 4.558388 6.947743 17 C 5.833296 5.204554 6.121953 4.222021 6.214061 18 C 6.613888 5.861041 6.795813 4.661848 6.745803 19 H 5.599781 5.447257 6.727896 4.402971 7.106170 20 H 4.295970 4.207930 5.230826 3.747680 5.757779 21 H 7.280916 6.605569 7.647252 5.294741 7.608487 22 H 6.332867 5.630376 6.374444 4.768019 6.374012 23 H 7.578111 6.682364 7.493584 5.450080 7.274348 24 H 2.402027 3.751176 4.008771 5.018050 5.365572 25 H 2.556736 2.951376 2.683083 4.301308 3.911898 26 C 2.797582 3.965359 4.308324 5.069934 5.576477 27 C 2.771104 3.518941 3.412293 4.838572 4.663264 28 H 5.746271 3.899349 3.390591 3.388513 2.147924 29 H 2.989552 2.163254 1.078234 3.379798 2.115809 30 H 2.966720 2.145015 3.368963 1.073770 3.833109 31 H 3.702876 4.616453 4.858057 5.622726 5.996906 32 H 3.298857 4.758731 5.162345 5.873512 6.486657 33 H 3.079758 3.238296 2.858080 4.492609 3.938279 34 H 2.370483 3.021760 3.818302 3.614327 4.881470 35 H 2.428905 3.908617 4.879403 4.554147 6.118262 36 H 4.975856 3.401322 2.137652 3.842288 1.082530 37 H 4.969721 3.398174 3.846413 2.134202 3.377821 38 H 3.766707 4.519244 4.227909 5.870305 5.397453 39 O 3.659033 4.705401 5.968287 4.705851 6.971724 40 H 4.613369 5.576612 6.836590 5.456996 7.777788 41 O 4.461361 5.217849 6.612648 4.807690 7.465578 42 H 4.472349 5.436864 6.797805 5.202096 7.741411 6 7 8 9 10 6 C 0.000000 7 C 1.384749 0.000000 8 O 4.097503 5.087035 0.000000 9 Si 4.835205 6.014700 1.606027 0.000000 10 H 4.804421 5.392761 2.178521 3.023509 0.000000 11 C 5.214183 5.728256 2.519058 3.995206 2.947016 12 C 5.256752 5.315288 3.703204 5.069299 2.373416 13 C 4.220568 5.520405 2.911948 1.867258 4.149060 14 C 4.465634 5.839455 3.813898 2.870725 5.393764 15 C 4.151121 5.294847 3.645704 2.831279 4.209706 16 C 4.639431 5.942242 5.016691 4.165986 6.416166 17 C 4.338389 5.407873 4.889647 4.138884 5.455119 18 C 4.576400 5.731715 5.464022 4.670811 6.442424 19 H 4.961528 6.344213 3.891693 3.000058 5.754737 20 H 4.437947 5.413484 3.589523 2.934339 3.572751 21 H 5.234680 6.508782 5.829212 5.016732 7.382935 22 H 4.748656 5.613586 5.630374 4.974478 5.842898 23 H 5.131926 6.160146 6.504282 5.753335 7.421436 24 H 6.154755 6.308500 4.002416 5.179098 2.359898 25 H 5.155544 5.006101 4.339330 5.614523 2.790480 26 C 6.191518 6.415503 3.964209 5.432035 3.758340 27 C 5.794806 5.731758 4.416261 5.938380 3.664970 28 H 2.147873 1.082659 6.110872 6.949645 6.445798 29 H 3.841249 3.367222 4.519196 5.920990 3.797907 30 H 2.120594 3.365551 2.172481 2.759922 3.502482 31 H 6.642325 6.813746 4.681538 6.157172 4.781928 32 H 7.071495 7.344324 4.384657 5.684623 3.914400 33 H 5.254770 5.036590 4.638834 6.224569 4.187631 34 H 4.734729 5.283041 2.648207 4.135245 3.641738 35 H 5.868195 6.551043 2.462784 3.636382 3.143557 36 H 3.374631 2.146181 6.050770 7.261318 5.745188 37 H 1.082815 2.148718 4.585140 5.031871 5.547487 38 H 6.766643 6.575421 5.440586 6.920225 4.470159 39 O 5.919201 6.955353 2.617354 1.647275 2.780005 40 H 6.588868 7.673519 3.497466 2.248130 3.681423 41 O 5.926371 7.179924 2.693227 1.643157 4.422242 42 H 6.388336 7.574850 2.852506 2.252579 4.558257 11 12 13 14 15 11 C 0.000000 12 C 2.626500 0.000000 13 C 5.414965 6.162150 0.000000 14 C 6.177510 7.232991 1.397751 0.000000 15 C 6.070308 6.234383 1.398140 2.395072 0.000000 16 C 7.351100 8.191469 2.427134 1.389835 2.769452 17 C 7.260576 7.321591 2.428980 2.774328 1.387850 18 C 7.830476 8.230237 2.806420 2.406557 2.402698 19 H 6.064480 7.492431 2.148244 1.083945 3.380459 20 H 5.863761 5.659334 2.151092 3.382566 1.085381 21 H 8.058090 9.073260 3.405413 2.147189 3.852474 22 H 7.906674 7.630015 3.406420 3.857206 2.145380 23 H 8.823448 9.132818 3.889375 3.388965 3.384940 24 H 2.977036 1.096852 6.452017 7.616483 6.522152 25 H 3.630821 1.089392 6.455864 7.559112 6.300331 26 C 1.526882 2.414920 6.857689 7.672518 7.387160 27 C 2.479132 1.520838 7.116803 8.024229 7.377260 28 H 6.776033 6.338893 6.267690 6.440995 5.967189 29 H 3.913894 2.413287 6.394653 7.232662 6.281809 30 H 3.965217 4.654124 2.513738 3.001195 2.966776 31 H 2.173601 3.388199 7.551051 8.226365 8.179743 32 H 2.151920 2.753454 7.269691 8.172113 7.791232 33 H 2.841884 2.170722 7.198042 7.981695 7.451662 34 H 1.092339 3.353583 5.333702 5.877585 6.094036 35 H 1.087111 3.392357 5.281127 6.030027 6.081658 36 H 5.925478 4.816024 7.154533 7.703712 6.862819 37 H 5.984236 6.250369 4.068403 4.008714 4.026441 38 H 3.432486 2.192821 8.139399 9.087370 8.343165 39 O 4.591523 5.092568 2.862550 4.093794 3.243643 40 H 5.520957 6.013921 3.064286 4.195964 3.367356 41 O 4.577070 6.251825 2.769324 3.106272 4.041829 42 H 4.215080 6.157179 3.653599 3.982285 4.902053 16 17 18 19 20 16 C 0.000000 17 C 2.402641 0.000000 18 C 1.388482 1.388661 0.000000 19 H 2.143000 3.858240 3.385599 0.000000 20 H 3.854771 2.138165 3.381231 4.283028 0.000000 21 H 1.083027 3.384509 2.145285 2.466120 4.937796 22 H 3.385561 1.082888 2.147240 4.941124 2.458400 23 H 2.147370 2.146462 1.082959 4.279913 4.274328 24 H 8.647978 7.698002 8.683907 7.864742 5.843200 25 H 8.379833 7.260850 8.246090 7.949392 5.650454 26 C 8.810943 8.562304 9.211488 7.586603 7.057548 27 C 9.018968 8.446346 9.208984 8.124813 6.936486 28 H 6.334370 5.852246 6.038885 6.968439 6.158952 29 H 7.874361 7.008598 7.770811 7.607241 5.898762 30 H 3.756645 3.730327 4.069612 3.365195 3.304255 31 H 9.356473 9.314871 9.853103 8.034476 7.944121 32 H 9.374496 9.042626 9.766076 8.079045 7.372207 33 H 8.877554 8.402573 9.068578 8.083869 7.115061 34 H 6.992134 7.175413 7.573426 5.676246 6.066002 35 H 7.308387 7.350613 7.890281 5.809782 5.902985 36 H 7.956976 7.144322 7.689022 8.178358 6.697441 37 H 3.921231 3.941792 3.884640 4.526999 4.547444 38 H 10.080709 9.412764 10.228188 9.197305 7.829834 39 O 5.238597 4.602447 5.447700 4.390107 2.854817 40 H 5.254346 4.617196 5.430758 4.514944 3.037746 41 O 4.481813 5.176212 5.355649 2.677949 4.376803 42 H 5.361232 6.077402 6.269491 3.443481 5.147234 21 22 23 24 25 21 H 0.000000 22 H 4.280986 0.000000 23 H 2.473099 2.474503 0.000000 24 H 9.569500 7.990370 9.624777 0.000000 25 H 9.292450 7.423189 9.074009 1.745771 0.000000 26 C 9.530312 9.113513 10.179954 2.666299 3.423339 27 C 9.800708 8.840721 10.107671 2.135554 2.221661 28 H 6.790227 5.966097 6.289299 7.340759 5.961585 29 H 8.661566 7.211103 8.490210 3.463737 1.978084 30 H 4.513401 4.470849 4.970947 5.312326 4.912214 31 H 9.989489 9.915843 10.803910 3.715792 4.314251 32 H 10.133021 9.576712 10.769175 2.548567 3.778551 33 H 9.597343 8.798094 9.907311 3.057673 2.570850 34 H 7.593500 7.888398 8.526436 3.920169 4.230132 35 H 7.999938 8.065119 8.928311 3.449454 4.427962 36 H 8.594887 7.207204 8.145566 5.850411 4.256014 37 H 4.387177 4.416646 4.326031 7.102273 6.185819 38 H 10.877807 9.748985 11.117394 2.477840 2.641194 39 O 6.181811 5.200275 6.494916 4.888356 5.565020 40 H 6.174108 5.186937 6.439963 5.757487 6.443682 41 O 5.069872 6.134669 6.403733 6.312962 6.951725 42 H 5.893498 7.021660 7.316955 6.164323 6.971091 26 27 28 29 30 26 C 0.000000 27 C 1.532702 0.000000 28 H 7.429031 6.705046 0.000000 29 H 3.911367 2.723585 4.255860 0.000000 30 H 5.281632 5.326691 4.259258 4.285284 0.000000 31 H 1.090276 2.188913 7.768993 4.475877 5.844512 32 H 1.092280 2.147895 8.379518 4.697846 5.992776 33 H 2.160597 1.093880 5.944118 2.197532 5.122618 34 H 2.191802 3.023458 6.276730 3.994692 3.610066 35 H 2.200639 3.390141 7.602329 4.924029 4.302576 36 H 6.098256 5.009404 2.478950 2.418031 4.915509 37 H 7.079232 6.801332 2.486266 4.924022 2.424665 38 H 2.178468 1.091174 7.499201 3.362447 6.395088 39 O 5.794286 6.197411 7.915391 6.364862 4.028468 40 H 6.723104 7.144533 8.587522 7.263386 4.714851 41 O 6.038613 6.867536 8.071133 7.196435 3.823732 42 H 5.605656 6.608970 8.504429 7.284161 4.298670 31 32 33 34 35 31 H 0.000000 32 H 1.757574 0.000000 33 H 2.448764 3.042212 0.000000 34 H 2.402515 3.032630 2.997789 0.000000 35 H 2.753395 2.376828 3.888617 1.746542 0.000000 36 H 6.451470 7.000134 4.206506 5.663862 6.927172 37 H 7.497349 7.946623 6.273782 5.434334 6.524186 38 H 2.615949 2.419663 1.759746 4.021242 4.229350 39 O 6.681529 5.781743 6.707802 5.074219 4.150174 40 H 7.600540 6.660544 7.665833 5.980507 5.013395 41 O 6.575178 6.229548 7.154256 4.566618 3.936424 42 H 6.059864 5.725757 6.948997 4.233746 3.424647 36 37 38 39 40 36 H 0.000000 37 H 4.280512 0.000000 38 H 5.569349 7.798304 0.000000 39 O 7.943546 6.220999 7.034467 0.000000 40 H 8.756321 6.780084 7.960960 0.960049 0.000000 41 O 8.522455 5.970236 7.841454 2.714264 2.966300 42 H 8.768631 6.525100 7.540256 3.151350 3.494802 41 42 41 O 0.000000 42 H 0.959615 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3790689 0.2086576 0.1522279 Leave Link 202 at Fri Mar 2 15:13:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2040.7906580613 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031172510 Hartrees. Nuclear repulsion after empirical dispersion term = 2040.7875408103 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.94D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 390.202 Ang**2 GePol: Cavity volume = 492.013 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151143550 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2040.7724264553 Hartrees. Leave Link 301 at Fri Mar 2 15:13:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44501 LenP2D= 96237. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 15:13:29 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:13:29 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000027 0.000025 -0.000006 Rot= 1.000000 0.000016 -0.000008 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45897566711 Leave Link 401 at Fri Mar 2 15:13:38 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2200. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2894 906. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-14 for 2725 1466. E= -1479.00255101218 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00255101218 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.97D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00258037105 Delta-E= -0.000029358867 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00258037105 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.106D+01 Coeff: -0.551D-01 0.106D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.49D-04 DE=-2.94D-05 OVMax= 4.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.09D+00 E= -1479.00258138234 Delta-E= -0.000001011290 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00258138234 IErMin= 3 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 9.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.537D+00 0.519D+00 Coeff: -0.566D-01 0.537D+00 0.519D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.12D-04 DE=-1.01D-06 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.12D+00 8.36D-01 E= -1479.00258196804 Delta-E= -0.000000585700 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00258196804 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02-0.222D-01 0.162D+00 0.866D+00 Coeff: -0.645D-02-0.222D-01 0.162D+00 0.866D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=2.84D-05 DE=-5.86D-07 OVMax= 6.92D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 1.00D+00 1.12D+00 9.61D-01 9.81D-01 E= -1479.00258201110 Delta-E= -0.000000043062 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00258201110 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.455D-01 0.228D-01 0.325D+00 0.696D+00 Coeff: 0.127D-02-0.455D-01 0.228D-01 0.325D+00 0.696D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.27D-05 DE=-4.31D-08 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.90D-08 CP: 1.00D+00 1.12D+00 9.87D-01 1.04D+00 8.87D-01 E= -1479.00258201501 Delta-E= -0.000000003910 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00258201501 IErMin= 6 ErrMin= 6.11D-07 ErrMax= 6.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.168D-01-0.755D-02 0.494D-01 0.297D+00 0.677D+00 Coeff: 0.114D-02-0.168D-01-0.755D-02 0.494D-01 0.297D+00 0.677D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=5.38D-06 DE=-3.91D-09 OVMax= 4.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.12D+00 9.91D-01 1.05D+00 9.65D-01 CP: 8.42D-01 E= -1479.00258201527 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00258201527 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03 0.504D-03-0.562D-02-0.257D-01 0.152D-01 0.226D+00 Coeff-Com: 0.789D+00 Coeff: 0.193D-03 0.504D-03-0.562D-02-0.257D-01 0.152D-01 0.226D+00 Coeff: 0.789D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.36D-06 DE=-2.63D-10 OVMax= 2.01D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.39D-09 CP: 1.00D+00 1.12D+00 9.94D-01 1.06D+00 9.91D-01 CP: 9.38D-01 9.13D-01 E= -1479.00258201537 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00258201537 IErMin= 8 ErrMin= 6.46D-08 ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-04 0.185D-02-0.148D-02-0.154D-01-0.225D-01 0.212D-01 Coeff-Com: 0.310D+00 0.707D+00 Coeff: -0.317D-04 0.185D-02-0.148D-02-0.154D-01-0.225D-01 0.212D-01 Coeff: 0.310D+00 0.707D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=2.32D-07 DE=-9.55D-11 OVMax= 8.64D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00258202 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473680511669D+03 PE=-7.560938135668D+03 EE= 2.567482615529D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Fri Mar 2 15:29:34 2018, MaxMem= 3087007744 cpu: 11418.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:29:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55925608D+02 Leave Link 801 at Fri Mar 2 15:29:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:29:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:29:35 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:29:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:29:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44501 LenP2D= 96237. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Fri Mar 2 15:29:58 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:29:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:34:42 2018, MaxMem= 3087007744 cpu: 3408.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 8.10275042D-01-2.73003051D-01 9.14418002D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002172150 0.000402123 0.000030586 2 6 -0.000366754 0.000004593 0.000025307 3 6 -0.000213286 0.000396366 -0.000260742 4 6 -0.000153032 -0.000441538 0.000328442 5 6 0.000182519 0.000273932 -0.000295428 6 6 0.000220974 -0.000515074 0.000310969 7 6 0.000400874 -0.000181656 -0.000003880 8 8 0.000195230 -0.000354808 0.000727049 9 14 0.000973016 0.000102015 0.000210235 10 1 -0.000059713 0.000031595 0.000023092 11 6 -0.000643031 0.000253944 -0.000303603 12 6 -0.000931728 0.000349080 -0.000240304 13 6 0.000329321 0.000175588 -0.000117993 14 6 0.000318584 0.000044730 -0.000303331 15 6 0.000285621 0.000118421 0.000015905 16 6 0.000112592 -0.000038981 -0.000366116 17 6 0.000057459 0.000033854 -0.000045013 18 6 -0.000057023 -0.000015497 -0.000273813 19 1 0.000038340 0.000003823 -0.000034571 20 1 0.000030787 0.000011041 0.000015875 21 1 0.000006522 -0.000008094 -0.000041663 22 1 -0.000003606 0.000000354 0.000007068 23 1 -0.000021270 -0.000004026 -0.000027713 24 1 -0.000095162 -0.000007521 -0.000036501 25 1 -0.000084747 0.000061458 -0.000049362 26 6 -0.000487036 -0.000064490 0.000333515 27 6 -0.000752986 0.000363553 0.000321592 28 1 0.000058257 -0.000022083 -0.000003110 29 1 -0.000034243 0.000069754 -0.000036694 30 1 -0.000022451 -0.000059810 0.000051526 31 1 -0.000040447 -0.000001118 0.000080724 32 1 -0.000007661 -0.000052313 0.000020326 33 1 -0.000076204 0.000056610 0.000040418 34 1 -0.000106234 0.000024741 -0.000067157 35 1 -0.000008878 0.000059705 -0.000053809 36 1 0.000024860 0.000047447 -0.000046744 37 1 0.000035300 -0.000071798 0.000043797 38 1 -0.000054389 0.000022023 0.000043180 39 8 0.001495883 -0.000339905 -0.000031927 40 1 0.000146738 0.000019172 0.000001633 41 8 0.001335098 -0.000651136 -0.000035224 42 1 0.000144055 -0.000096072 0.000043459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172150 RMS 0.000359577 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:34:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 300 Point Number: 126 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.532286 -0.258149 -1.170375 2 6 1.633733 -0.439565 0.665196 3 6 2.867049 -0.508226 1.322245 4 6 0.483682 -0.509075 1.453316 5 6 2.941599 -0.621583 2.703466 6 6 0.556203 -0.600455 2.835517 7 6 1.786074 -0.654348 3.469585 8 8 -0.285811 -0.417442 -1.170360 9 14 -1.669420 0.379370 -1.343688 10 1 1.267441 1.041400 -1.623286 11 6 1.553215 -1.847961 -2.128091 12 6 3.377313 -0.044027 -1.565070 13 6 -2.422367 0.937674 0.271249 14 6 -3.405312 0.198629 0.935583 15 6 -1.938166 2.091308 0.895326 16 6 -3.879365 0.592108 2.181411 17 6 -2.407307 2.490510 2.138979 18 6 -3.377890 1.737043 2.786001 19 1 -3.804011 -0.695287 0.469867 20 1 -1.173524 2.684130 0.403456 21 1 -4.640916 0.006148 2.681050 22 1 -2.014200 3.385698 2.604545 23 1 -3.744166 2.043940 3.757832 24 1 3.370773 0.475113 -2.531267 25 1 3.921352 0.604843 -0.879677 26 6 2.951878 -2.155022 -2.658021 27 6 3.970672 -1.428873 -1.772617 28 1 1.846290 -0.726893 4.548131 29 1 3.794027 -0.475402 0.772497 30 1 -0.485615 -0.493763 0.991567 31 1 3.133204 -3.229536 -2.693269 32 1 3.043673 -1.776930 -3.678655 33 1 4.074907 -1.960779 -0.822468 34 1 1.204189 -2.593543 -1.410112 35 1 0.795998 -1.789594 -2.905925 36 1 3.912445 -0.674874 3.179375 37 1 -0.361661 -0.630319 3.409208 38 1 4.955437 -1.407687 -2.242137 39 8 -1.353635 1.703338 -2.271537 40 1 -2.095421 2.281965 -2.462948 41 8 -2.836602 -0.556408 -2.023372 42 1 -2.566726 -1.172225 -2.708059 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.04215 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. Point Number127 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:34:43 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.528413 -0.257429 -1.170282 2 6 0 1.632080 -0.439542 0.665334 3 6 0 2.866105 -0.506283 1.321067 4 6 0 0.483009 -0.511217 1.454870 5 6 0 2.942513 -0.620226 2.702111 6 6 0 0.557286 -0.602971 2.836974 7 6 0 1.787990 -0.655233 3.469594 8 8 0 -0.285258 -0.418795 -1.167764 9 14 0 -1.667527 0.379555 -1.343285 10 1 0 1.264078 1.042952 -1.621893 11 6 0 1.550242 -1.846726 -2.129488 12 6 0 3.372974 -0.042388 -1.566215 13 6 0 -2.420884 0.938546 0.270653 14 6 0 -3.403880 0.198889 0.934135 15 6 0 -1.936871 2.091893 0.895374 16 6 0 -3.878849 0.591944 2.179689 17 6 0 -2.407031 2.490673 2.138762 18 6 0 -3.378136 1.736963 2.784733 19 1 0 -3.801939 -0.695030 0.467889 20 1 0 -1.171796 2.684810 0.404299 21 1 0 -4.640569 0.005690 2.678712 22 1 0 -2.014365 3.385725 2.604946 23 1 0 -3.745302 2.043680 3.756281 24 1 0 3.365382 0.474801 -2.533483 25 1 0 3.916691 0.608412 -0.882364 26 6 0 2.949596 -2.155311 -2.656439 27 6 0 3.967166 -1.427157 -1.771150 28 1 0 1.849600 -0.728191 4.548033 29 1 0 3.792394 -0.471334 0.770344 30 1 0 -0.486962 -0.497234 0.994424 31 1 0 3.131009 -3.229904 -2.688738 32 1 0 3.043224 -1.779764 -3.677834 33 1 0 4.070694 -1.957619 -0.820136 34 1 0 1.197990 -2.592604 -1.413445 35 1 0 0.795092 -1.786208 -2.909270 36 1 0 3.914027 -0.672085 3.176815 37 1 0 -0.359826 -0.634518 3.411780 38 1 0 4.952374 -1.406433 -2.239772 39 8 0 -1.348273 1.702089 -2.271649 40 1 0 -2.087797 2.283558 -2.463145 41 8 0 -2.832014 -0.558640 -2.023623 42 1 0 -2.559033 -1.177068 -2.704742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847538 0.000000 3 C 2.838691 1.399020 0.000000 4 C 2.837023 1.396018 2.386855 0.000000 5 C 4.138445 2.428650 1.387842 2.759829 0.000000 6 C 4.137703 2.428561 2.763688 1.387137 2.389099 7 C 4.664127 2.816861 2.408462 2.404752 1.386787 8 O 1.820838 2.652709 4.016594 2.734408 5.043314 9 Si 3.263389 3.948782 5.332663 3.639773 6.214279 10 H 1.401719 2.750385 3.691562 3.534399 4.927506 11 C 1.856454 3.130159 3.928691 3.971170 5.175623 12 C 1.898792 2.858016 2.967913 4.206976 4.328718 13 C 4.370767 4.299002 5.580605 3.454964 6.091616 14 C 5.381851 5.083379 6.321369 3.985389 6.638780 15 C 4.668451 4.381608 5.477254 3.597921 5.867561 16 C 6.417338 5.807544 6.887506 4.557207 6.947897 17 C 5.830056 5.203034 6.120158 4.222722 6.213910 18 C 6.610141 5.859291 6.794485 4.661684 6.746390 19 H 5.593546 5.443604 6.725054 4.400989 7.105279 20 H 4.292691 4.206118 5.227636 3.749222 5.755931 21 H 7.276010 6.602881 7.645618 5.293018 7.608906 22 H 6.330576 5.629504 6.372995 4.769246 6.373988 23 H 7.574840 6.681062 7.492883 5.450011 7.275613 24 H 2.401860 3.751372 4.008660 5.018691 5.365570 25 H 2.556648 2.951783 2.683539 4.301906 3.912420 26 C 2.798282 3.964075 4.306602 5.068526 5.574101 27 C 2.770708 3.516315 3.409127 4.835856 4.659519 28 H 5.746643 3.899485 3.390551 3.388556 2.147916 29 H 2.989547 2.163098 1.078206 3.379673 2.115701 30 H 2.967355 2.145220 3.368952 1.073802 3.833096 31 H 3.702652 4.613319 4.854567 5.618954 5.992262 32 H 3.301511 4.759268 5.161601 5.874398 6.485242 33 H 3.078382 3.233886 2.853447 4.487673 3.932892 34 H 2.370939 3.024142 3.822682 3.615328 4.885841 35 H 2.428787 3.910480 4.880887 4.557270 6.120338 36 H 4.975977 3.401308 2.137623 3.842246 1.082530 37 H 4.970205 3.398333 3.846318 2.134261 3.377763 38 H 3.766633 4.516511 4.224021 5.867453 5.392575 39 O 3.650759 4.700527 5.962005 4.705237 6.967229 40 H 4.604898 5.571367 6.829686 5.456248 7.772763 41 O 4.453340 5.212754 6.607439 4.805365 7.462005 42 H 4.461784 5.428332 6.788904 5.196128 7.733767 6 7 8 9 10 6 C 0.000000 7 C 1.384764 0.000000 8 O 4.096551 5.085209 0.000000 9 Si 4.836292 6.014581 1.605875 0.000000 10 H 4.805217 5.392731 2.177930 3.018613 0.000000 11 C 5.215231 5.729389 2.516538 3.991050 2.947844 12 C 5.256465 5.314802 3.699068 5.063041 2.372447 13 C 4.222769 5.521592 2.910725 1.866766 4.143860 14 C 4.467059 5.840684 3.811210 2.869531 5.388465 15 C 4.153663 5.296026 3.645259 2.831297 4.205114 16 C 4.641028 5.944104 5.014073 4.164901 6.411328 17 C 4.341118 5.409809 4.888766 4.138639 5.451189 18 C 4.578818 5.734152 5.462181 4.670040 6.438179 19 H 4.962246 6.345008 3.888279 2.998466 5.749113 20 H 4.440398 5.414079 3.590222 2.934962 3.568561 21 H 5.235763 6.510659 5.826174 5.015498 7.378073 22 H 4.751518 5.615591 5.630056 4.974524 5.839772 23 H 5.134409 6.163087 6.502454 5.752569 7.417554 24 H 6.155388 6.308888 3.998859 5.172602 2.359931 25 H 5.156212 5.006765 4.335087 5.607879 2.787846 26 C 6.189547 6.413100 3.961808 5.428420 3.760338 27 C 5.791492 5.728008 4.411801 5.932710 3.664752 28 H 2.147901 1.082659 6.109312 6.950174 6.445756 29 H 3.841121 3.367106 4.515116 5.916263 3.795819 30 H 2.120525 3.365537 2.172992 2.761770 3.504772 31 H 6.637644 6.808648 4.678309 6.153404 4.783397 32 H 7.071595 7.343426 4.385371 5.683656 3.919181 33 H 5.249148 5.030778 4.632833 6.217977 4.186088 34 H 4.736582 5.286358 2.643072 4.129144 3.642126 35 H 5.871620 6.553996 2.463700 3.634189 3.143475 36 H 3.374607 2.146167 6.047604 7.258856 5.743795 37 H 1.082817 2.148694 4.585229 5.034786 5.548768 38 H 6.762817 6.570729 5.436674 6.914949 4.470435 39 O 5.919670 6.953775 2.616622 1.647082 2.771466 40 H 6.589368 7.671740 3.497123 2.248542 3.671767 41 O 5.925768 7.178384 2.690356 1.642893 4.416384 42 H 6.383702 7.569105 2.847337 2.251982 4.551618 11 12 13 14 15 11 C 0.000000 12 C 2.625884 0.000000 13 C 5.411863 6.156712 0.000000 14 C 6.173626 7.227428 1.397706 0.000000 15 C 6.068152 6.229689 1.398125 2.395221 0.000000 16 C 7.347867 8.186764 2.426976 1.389781 2.769583 17 C 7.258856 7.317903 2.428810 2.774366 1.387836 18 C 7.828238 8.226441 2.806136 2.406460 2.402685 19 H 6.059588 7.486180 2.148206 1.083941 3.380557 20 H 5.862114 5.654685 2.151167 3.382711 1.085378 21 H 8.054587 9.068549 3.405285 2.147154 3.852599 22 H 7.905684 7.627185 3.406298 3.857239 2.145377 23 H 8.821583 9.129649 3.889088 3.388854 3.384899 24 H 2.974464 1.096882 6.446636 7.610744 6.518123 25 H 3.630855 1.089413 6.450061 7.553684 6.294859 26 C 1.526792 2.415012 6.854333 7.668191 7.384557 27 C 2.479107 1.520740 7.111449 8.018412 7.372362 28 H 6.777170 6.338377 6.269851 6.443508 5.969267 29 H 3.915096 2.412346 6.390796 7.229273 6.277757 30 H 3.966126 4.654338 2.515027 2.999439 2.969111 31 H 2.173653 3.388048 7.547019 8.221108 8.176233 32 H 2.151942 2.754296 7.268854 8.170097 7.791361 33 H 2.842424 2.170612 7.191535 7.974788 7.445290 34 H 1.092306 3.355219 5.329302 5.872033 6.091183 35 H 1.087186 3.389717 5.280028 6.028577 6.081003 36 H 5.926560 4.815141 7.153391 7.703244 6.861308 37 H 5.985270 6.250187 4.072980 4.012425 4.031461 38 H 3.432277 2.192898 8.134254 9.081725 8.338412 39 O 4.584288 5.082422 2.863004 4.094165 3.244754 40 H 5.514155 6.002876 3.064907 4.197551 3.367368 41 O 4.568866 6.243205 2.770252 3.106319 4.043161 42 H 4.203034 6.145929 3.653477 3.981012 4.902452 16 17 18 19 20 16 C 0.000000 17 C 2.402727 0.000000 18 C 1.388475 1.388669 0.000000 19 H 2.143006 3.858275 3.385553 0.000000 20 H 3.854898 2.138190 3.381245 4.283108 0.000000 21 H 1.083021 3.384579 2.145293 2.466181 4.937917 22 H 3.385611 1.082882 2.147233 4.941154 2.458466 23 H 2.147328 2.146426 1.082956 4.279868 4.274315 24 H 8.643298 7.695087 8.680525 7.857941 5.839579 25 H 8.375373 7.256690 8.242313 7.943513 5.644433 26 C 8.806998 8.559940 9.208494 7.581364 7.055548 27 C 9.013648 8.441990 9.204412 8.118393 6.931795 28 H 6.337740 5.855304 6.042801 6.970551 6.160190 29 H 7.871771 7.005635 7.768581 7.603645 5.893930 30 H 3.754472 3.731456 4.068874 3.362356 3.307967 31 H 9.351268 9.311264 9.848738 8.028428 7.941338 32 H 9.372869 9.042936 9.765552 8.075886 7.373101 33 H 8.870989 8.396624 9.062565 8.076601 7.108803 34 H 6.987578 7.173148 7.570389 5.669170 6.063924 35 H 7.307451 7.350369 7.889882 5.807630 5.902405 36 H 7.957446 7.143974 7.689791 8.177710 6.694862 37 H 3.925020 3.946953 3.889384 4.529713 4.552161 38 H 10.075497 9.408497 10.223697 9.191056 7.825269 39 O 5.239336 4.603754 5.448720 4.389957 2.856148 40 H 5.255980 4.617613 5.431755 4.516772 3.036823 41 O 4.481912 5.177293 5.356149 2.677123 4.378481 42 H 5.359943 6.077414 6.268720 3.441332 5.148268 21 22 23 24 25 21 H 0.000000 22 H 4.281007 0.000000 23 H 2.473067 2.474430 0.000000 24 H 9.564638 7.988655 9.622076 0.000000 25 H 9.288230 7.419718 9.071006 1.745849 0.000000 26 C 9.525984 9.111870 10.177238 2.665612 3.423563 27 C 9.795276 8.837011 10.103533 2.135589 2.221719 28 H 6.793765 5.969097 6.293892 7.341161 5.962263 29 H 8.659346 7.208406 8.488697 3.463059 1.978066 30 H 4.510234 4.472596 4.969998 5.313335 4.912936 31 H 9.983788 9.912846 10.799659 3.715357 4.314274 32 H 10.130854 9.577829 10.768885 2.548801 3.779019 33 H 9.590757 8.792636 9.901706 3.057725 2.571402 34 H 7.588521 7.887148 8.523928 3.919317 4.233189 35 H 7.998928 8.065266 8.928202 3.443802 4.425713 36 H 8.595847 7.206850 8.147176 5.850116 4.256361 37 H 4.389990 4.421632 4.330459 7.103092 6.186529 38 H 10.872448 9.745333 11.113303 2.478679 2.640984 39 O 6.182479 5.201873 6.496028 4.877842 5.553925 40 H 6.176084 5.187071 6.440972 5.745756 6.431085 41 O 5.069645 6.135978 6.404175 6.303624 6.943306 42 H 5.891799 7.022004 7.316098 6.152779 6.960172 26 27 28 29 30 26 C 0.000000 27 C 1.532773 0.000000 28 H 7.426378 6.701098 0.000000 29 H 3.910106 2.720907 4.255744 0.000000 30 H 5.280905 5.324699 4.259226 4.285297 0.000000 31 H 1.090277 2.188841 7.763468 4.473521 5.841479 32 H 1.092268 2.147893 8.378271 4.696757 5.994755 33 H 2.160544 1.093862 5.938181 2.194566 5.118357 34 H 2.191890 3.025650 6.280116 3.999957 3.609359 35 H 2.200466 3.389143 7.605443 4.924659 4.306268 36 H 6.095650 5.005529 2.478960 2.417892 4.915497 37 H 7.077314 6.798081 2.486244 4.923895 2.424587 38 H 2.178428 1.091178 7.494098 3.358684 6.393203 39 O 5.787856 6.188423 7.914589 6.356410 4.030646 40 H 6.716863 7.135184 8.586638 7.254069 4.717018 41 O 6.031320 6.859075 8.070497 7.190038 3.822518 42 H 5.595023 6.597379 8.499429 7.274263 4.294122 31 32 33 34 35 31 H 0.000000 32 H 1.757534 0.000000 33 H 2.448140 3.041999 0.000000 34 H 2.401892 3.032005 3.001275 0.000000 35 H 2.754887 2.375886 3.888885 1.746452 0.000000 36 H 6.446726 6.997961 4.201519 5.668839 6.928886 37 H 7.492548 7.947010 6.268111 5.435411 6.528085 38 H 2.616102 2.419143 1.759696 4.023086 4.227937 39 O 6.675514 5.778054 6.698175 5.066000 4.143524 40 H 7.595070 6.656834 7.655982 5.972874 5.007302 41 O 6.567775 6.224627 7.145130 4.555244 3.930291 42 H 6.049046 5.717992 6.936445 4.217393 3.415118 36 37 38 39 40 36 H 0.000000 37 H 4.280471 0.000000 38 H 5.563887 7.794572 0.000000 39 O 7.938152 6.223996 7.025815 0.000000 40 H 8.750249 6.783494 7.951725 0.960037 0.000000 41 O 8.518596 5.971689 7.833400 2.715492 2.970712 42 H 8.760606 6.522478 7.529279 3.153261 3.500910 41 42 41 O 0.000000 42 H 0.959633 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791193 0.2088915 0.1523802 Leave Link 202 at Fri Mar 2 15:34:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2041.4116210860 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031187596 Hartrees. Nuclear repulsion after empirical dispersion term = 2041.4085023264 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 390.091 Ang**2 GePol: Cavity volume = 491.877 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151093137 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2041.3933930127 Hartrees. Leave Link 301 at Fri Mar 2 15:34:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44502 LenP2D= 96248. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 15:34:46 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:34:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000026 0.000024 -0.000006 Rot= 1.000000 0.000018 -0.000009 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45902851392 Leave Link 401 at Fri Mar 2 15:34:55 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1987. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1886 366. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2370. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-14 for 2724 1467. E= -1479.00266277312 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00266277312 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.01D-03 OVMax= 9.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00269325319 Delta-E= -0.000030480071 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00269325319 IErMin= 2 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-07 BMatP= 2.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.41D-04 DE=-3.05D-05 OVMax= 4.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.09D+00 E= -1479.00269434994 Delta-E= -0.000001096752 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00269434994 IErMin= 3 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 9.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.533D+00 0.524D+00 Coeff: -0.570D-01 0.533D+00 0.524D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.07D-04 DE=-1.10D-06 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.12D+00 8.40D-01 E= -1479.00269488046 Delta-E= -0.000000530520 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00269488046 IErMin= 4 ErrMin= 4.67D-06 ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 7.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02-0.328D-01 0.169D+00 0.869D+00 Coeff: -0.531D-02-0.328D-01 0.169D+00 0.869D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=2.83D-05 DE=-5.31D-07 OVMax= 6.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.12D+00 9.68D-01 9.73D-01 E= -1479.00269492503 Delta-E= -0.000000044570 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00269492503 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.469D-01 0.271D-01 0.327D+00 0.691D+00 Coeff: 0.151D-02-0.469D-01 0.271D-01 0.327D+00 0.691D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.26D-05 DE=-4.46D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.13D+00 9.93D-01 1.03D+00 8.81D-01 E= -1479.00269492856 Delta-E= -0.000000003533 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00269492856 IErMin= 6 ErrMin= 5.70D-07 ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.163D-01-0.669D-02 0.481D-01 0.295D+00 0.679D+00 Coeff: 0.114D-02-0.163D-01-0.669D-02 0.481D-01 0.295D+00 0.679D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=5.15D-06 DE=-3.53D-09 OVMax= 4.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.13D+00 9.96D-01 1.04D+00 9.60D-01 CP: 8.42D-01 E= -1479.00269492904 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00269492904 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03 0.914D-03-0.597D-02-0.270D-01 0.138D-01 0.227D+00 Coeff-Com: 0.791D+00 Coeff: 0.163D-03 0.914D-03-0.597D-02-0.270D-01 0.138D-01 0.227D+00 Coeff: 0.791D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.34D-06 DE=-4.74D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.24D-09 CP: 1.00D+00 1.13D+00 9.98D-01 1.04D+00 9.87D-01 CP: 9.37D-01 9.11D-01 E= -1479.00269492916 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00269492916 IErMin= 8 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.191D-02-0.175D-02-0.156D-01-0.220D-01 0.242D-01 Coeff-Com: 0.313D+00 0.700D+00 Coeff: -0.397D-04 0.191D-02-0.175D-02-0.156D-01-0.220D-01 0.242D-01 Coeff: 0.313D+00 0.700D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.19D-07 DE=-1.17D-10 OVMax= 8.11D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00269493 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473686177866D+03 PE=-7.562178346945D+03 EE= 2.568096081137D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Fri Mar 2 15:50:59 2018, MaxMem= 3087007744 cpu: 11501.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 15:50:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56607231D+02 Leave Link 801 at Fri Mar 2 15:50:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 15:50:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 15:51:00 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 15:51:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 15:51:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44502 LenP2D= 96248. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 15:51:22 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 15:51:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 15:56:06 2018, MaxMem= 3087007744 cpu: 3408.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.91280232D-01-2.64430502D-01 9.41489273D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001958534 0.000350420 0.000070732 2 6 -0.000318648 0.000006382 0.000036311 3 6 -0.000174850 0.000404539 -0.000228970 4 6 -0.000120580 -0.000440092 0.000309532 5 6 0.000190524 0.000285459 -0.000260748 6 6 0.000226115 -0.000520700 0.000292345 7 6 0.000392512 -0.000181992 0.000002254 8 8 0.000119123 -0.000382592 0.000700341 9 14 0.000851787 0.000079044 0.000170662 10 1 -0.000057943 0.000026985 0.000022578 11 6 -0.000595958 0.000238814 -0.000272569 12 6 -0.000856238 0.000331441 -0.000232753 13 6 0.000279843 0.000182493 -0.000126761 14 6 0.000273238 0.000061240 -0.000294280 15 6 0.000249792 0.000122136 0.000002789 16 6 0.000099133 -0.000028571 -0.000341855 17 6 0.000054965 0.000032805 -0.000043018 18 6 -0.000044393 -0.000016396 -0.000249884 19 1 0.000032818 0.000005734 -0.000033568 20 1 0.000026906 0.000011399 0.000013455 21 1 0.000005984 -0.000007022 -0.000038569 22 1 -0.000002448 -0.000000109 0.000006842 23 1 -0.000017807 -0.000004645 -0.000024305 24 1 -0.000088775 -0.000006634 -0.000034358 25 1 -0.000077246 0.000057296 -0.000047592 26 6 -0.000454482 -0.000059925 0.000311361 27 6 -0.000692427 0.000344131 0.000283790 28 1 0.000055622 -0.000022417 -0.000002575 29 1 -0.000030829 0.000070107 -0.000032358 30 1 -0.000018372 -0.000059388 0.000047562 31 1 -0.000038112 -0.000000454 0.000075958 32 1 -0.000008040 -0.000049579 0.000019161 33 1 -0.000069122 0.000053749 0.000036604 34 1 -0.000098606 0.000023838 -0.000063322 35 1 -0.000007111 0.000057721 -0.000048053 36 1 0.000024211 0.000048962 -0.000042069 37 1 0.000035507 -0.000072945 0.000040353 38 1 -0.000050249 0.000021144 0.000037825 39 8 0.001421158 -0.000331458 -0.000032850 40 1 0.000140187 0.000016281 -0.000001158 41 8 0.001172779 -0.000558155 -0.000081645 42 1 0.000128567 -0.000089048 0.000052801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958534 RMS 0.000330017 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 15:56:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 300 Point Number: 127 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.528413 -0.257429 -1.170282 2 6 1.632080 -0.439542 0.665334 3 6 2.866105 -0.506283 1.321067 4 6 0.483009 -0.511217 1.454870 5 6 2.942513 -0.620226 2.702111 6 6 0.557286 -0.602971 2.836974 7 6 1.787990 -0.655233 3.469594 8 8 -0.285258 -0.418795 -1.167764 9 14 -1.667527 0.379555 -1.343285 10 1 1.264078 1.042952 -1.621893 11 6 1.550242 -1.846726 -2.129488 12 6 3.372974 -0.042388 -1.566215 13 6 -2.420884 0.938546 0.270653 14 6 -3.403880 0.198889 0.934135 15 6 -1.936871 2.091893 0.895374 16 6 -3.878849 0.591944 2.179689 17 6 -2.407031 2.490673 2.138762 18 6 -3.378136 1.736963 2.784733 19 1 -3.801939 -0.695030 0.467889 20 1 -1.171796 2.684810 0.404299 21 1 -4.640569 0.005690 2.678712 22 1 -2.014365 3.385725 2.604946 23 1 -3.745302 2.043680 3.756281 24 1 3.365382 0.474801 -2.533483 25 1 3.916691 0.608412 -0.882364 26 6 2.949596 -2.155311 -2.656439 27 6 3.967166 -1.427157 -1.771150 28 1 1.849600 -0.728191 4.548033 29 1 3.792394 -0.471334 0.770344 30 1 -0.486962 -0.497234 0.994424 31 1 3.131009 -3.229904 -2.688738 32 1 3.043224 -1.779764 -3.677834 33 1 4.070694 -1.957619 -0.820136 34 1 1.197990 -2.592604 -1.413445 35 1 0.795092 -1.786208 -2.909270 36 1 3.914027 -0.672085 3.176815 37 1 -0.359826 -0.634518 3.411780 38 1 4.952374 -1.406433 -2.239772 39 8 -1.348273 1.702089 -2.271649 40 1 -2.087797 2.283558 -2.463145 41 8 -2.832014 -0.558640 -2.023623 42 1 -2.559033 -1.177068 -2.704742 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.15366 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. Point Number128 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 15:56:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.524649 -0.256756 -1.170104 2 6 0 1.630539 -0.439508 0.665537 3 6 0 2.865280 -0.504146 1.319957 4 6 0 0.482445 -0.513523 1.456453 5 6 0 2.943544 -0.618701 2.700820 6 6 0 0.558483 -0.605717 2.838453 7 6 0 1.790017 -0.656188 3.469638 8 8 0 -0.284941 -0.420352 -1.165068 9 14 0 -1.665746 0.379702 -1.342935 10 1 0 1.260545 1.044369 -1.620435 11 6 0 1.547278 -1.845477 -2.130836 12 6 0 3.368672 -0.040712 -1.567408 13 6 0 -2.419535 0.939517 0.269968 14 6 0 -3.402570 0.199252 0.932622 15 6 0 -1.935655 2.092540 0.895359 16 6 0 -3.878364 0.591822 2.177953 17 6 0 -2.406745 2.490842 2.138535 18 6 0 -3.378338 1.736874 2.783487 19 1 0 -3.800043 -0.694634 0.465821 20 1 0 -1.170167 2.685560 0.405061 21 1 0 -4.640233 0.005265 2.676379 22 1 0 -2.014470 3.385726 2.605359 23 1 0 -3.746312 2.043359 3.754800 24 1 0 3.359950 0.474519 -2.535743 25 1 0 3.912112 0.612015 -0.885146 26 6 0 2.947304 -2.155598 -2.654846 27 6 0 3.963695 -1.425404 -1.769757 28 1 0 1.853014 -0.729610 4.547966 29 1 0 3.790873 -0.466922 0.768265 30 1 0 -0.488185 -0.500958 0.997269 31 1 0 3.128790 -3.230265 -2.684149 32 1 0 3.042721 -1.782649 -3.677014 33 1 0 4.066581 -1.954385 -0.817869 34 1 0 1.191770 -2.591666 -1.416786 35 1 0 0.794200 -1.782698 -2.912543 36 1 0 3.915720 -0.668982 3.174337 37 1 0 -0.357871 -0.639119 3.414366 38 1 0 4.949314 -1.405128 -2.237538 39 8 0 -1.342778 1.700775 -2.271775 40 1 0 -2.079971 2.285088 -2.463535 41 8 0 -2.827686 -0.560663 -2.024041 42 1 0 -2.551551 -1.182237 -2.701041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847752 0.000000 3 C 2.838820 1.398939 0.000000 4 C 2.837415 1.396119 2.386761 0.000000 5 C 4.138638 2.428677 1.387816 2.759805 0.000000 6 C 4.138090 2.428682 2.763596 1.387157 2.389064 7 C 4.664459 2.816978 2.408410 2.404789 1.386763 8 O 1.816977 2.649631 4.013261 2.733118 5.040590 9 Si 3.257848 3.945955 5.329389 3.639939 6.212433 10 H 1.401953 2.750355 3.690389 3.535493 4.926615 11 C 1.856759 3.131035 3.929920 3.971980 5.176818 12 C 1.898669 2.857654 2.967330 4.206851 4.328115 13 C 4.365944 4.296660 5.578164 3.455512 6.090953 14 C 5.376513 5.080505 6.319078 3.984443 6.638429 15 C 4.664658 4.379706 5.474673 3.599111 5.866610 16 C 6.412653 5.805088 6.885785 4.556204 6.948178 17 C 5.826856 5.201571 6.118356 4.223608 6.213777 18 C 6.606416 5.857577 6.793149 4.661647 6.746982 19 H 5.587516 5.440238 6.722527 4.399301 7.104713 20 H 4.289569 4.204504 5.224567 3.751091 5.754240 21 H 7.271166 6.600294 7.644090 5.291425 7.609442 22 H 6.328283 5.628625 6.371446 4.770609 6.373889 23 H 7.571541 6.679723 7.492089 5.449993 7.276786 24 H 2.401679 3.751599 4.008603 5.019352 5.365642 25 H 2.556550 2.952269 2.684054 4.302621 3.913047 26 C 2.798930 3.962799 4.305007 5.067024 5.571825 27 C 2.770247 3.513725 3.406107 4.833122 4.655915 28 H 5.746977 3.899604 3.390510 3.388599 2.147907 29 H 2.989518 2.162949 1.078180 3.379567 2.115602 30 H 2.967936 2.145417 3.368957 1.073839 3.833108 31 H 3.702345 4.610149 4.851188 5.615018 5.987694 32 H 3.304162 4.759835 5.160985 5.875218 6.483932 33 H 3.076919 3.229496 2.848967 4.482707 3.927650 34 H 2.371385 3.026610 3.827288 3.616259 4.890397 35 H 2.428610 3.912324 4.882430 4.560277 6.122452 36 H 4.976075 3.401293 2.137597 3.842222 1.082530 37 H 4.970658 3.398482 3.846228 2.134320 3.377707 38 H 3.766498 4.513816 4.220276 5.864593 5.387853 39 O 3.642491 4.695660 5.955667 4.704704 6.962703 40 H 4.596436 5.566184 6.822767 5.455686 7.767772 41 O 4.445715 5.208097 6.602680 4.803439 7.458872 42 H 4.451481 5.419904 6.780139 5.190093 7.726173 6 7 8 9 10 6 C 0.000000 7 C 1.384780 0.000000 8 O 4.095596 5.083460 0.000000 9 Si 4.837588 6.014667 1.605723 0.000000 10 H 4.805971 5.392687 2.177451 3.013631 0.000000 11 C 5.216183 5.730501 2.514104 3.986946 2.948548 12 C 5.256235 5.314395 3.695253 5.056926 2.371584 13 C 4.225336 5.523087 2.909478 1.866292 4.138552 14 C 4.468793 5.842190 3.808388 2.868323 5.383026 15 C 4.156553 5.297457 3.644837 2.831365 4.200426 16 C 4.642840 5.946134 5.011284 4.163811 6.406320 17 C 4.344093 5.411880 4.887831 4.138433 5.447124 18 C 4.581410 5.736675 5.460202 4.669287 6.433765 19 H 4.963269 6.346113 3.884709 2.996835 5.743357 20 H 4.443213 5.414942 3.591047 2.935655 3.564338 21 H 5.237004 6.512671 5.822922 5.014245 7.373027 22 H 4.754581 5.617666 5.629708 4.974617 5.836524 23 H 5.136979 6.166020 6.500465 5.751818 7.413484 24 H 6.156063 6.309341 3.995595 5.166179 2.360088 25 H 5.157023 5.007571 4.331212 5.601433 2.785388 26 C 6.187483 6.410683 3.959537 5.424859 3.762306 27 C 5.788174 5.724319 4.407572 5.927157 3.664572 28 H 2.147927 1.082659 6.107802 6.950896 6.445710 29 H 3.841001 3.366996 4.511342 5.911737 3.793738 30 H 2.120483 3.365547 2.173362 2.763832 3.506917 31 H 6.632788 6.803476 4.675124 6.149659 4.784801 32 H 7.071628 7.342534 4.386236 5.682724 3.923990 33 H 5.243505 5.025015 4.627045 6.211540 4.184551 34 H 4.738366 5.289718 2.637925 4.123092 3.642382 35 H 5.874931 6.556898 2.464590 3.631939 3.143140 36 H 3.374590 2.146155 6.044651 7.256601 5.742418 37 H 1.082818 2.148666 4.585236 5.037901 5.550010 38 H 6.759004 6.566119 5.432993 6.909773 4.470779 39 O 5.920231 6.952230 2.615913 1.646902 2.762681 40 H 6.590090 7.670101 3.496792 2.248960 3.661865 41 O 5.925539 7.177242 2.687577 1.642649 4.410517 42 H 6.378925 7.563280 2.842042 2.251389 4.545059 11 12 13 14 15 11 C 0.000000 12 C 2.625282 0.000000 13 C 5.408851 6.151434 0.000000 14 C 6.169821 7.222012 1.397663 0.000000 15 C 6.066026 6.225100 1.398111 2.395364 0.000000 16 C 7.344637 8.182136 2.426825 1.389727 2.769714 17 C 7.257100 7.314248 2.428645 2.774397 1.387824 18 C 7.825951 8.222667 2.805861 2.406360 2.402677 19 H 6.054826 7.480114 2.148164 1.083937 3.380648 20 H 5.860511 5.650155 2.151240 3.382849 1.085374 21 H 8.051078 9.063906 3.405163 2.147121 3.852725 22 H 7.904624 7.624348 3.406180 3.857264 2.145377 23 H 8.819629 9.126458 3.888812 3.388743 3.384863 24 H 2.971887 1.096909 6.441326 7.605064 6.514130 25 H 3.630903 1.089432 6.444479 7.548459 6.289558 26 C 1.526707 2.415123 6.851076 7.663951 7.382001 27 C 2.479094 1.520648 7.106262 8.012753 7.367571 28 H 6.778276 6.337949 6.272314 6.446290 5.971606 29 H 3.916494 2.411489 6.387140 7.226094 6.273765 30 H 3.966848 4.654540 2.516754 2.998018 2.971833 31 H 2.173700 3.387906 7.543064 8.215917 8.172744 32 H 2.151967 2.755181 7.268088 8.168137 7.791529 33 H 2.842996 2.170491 7.185246 7.968098 7.439059 34 H 1.092268 3.356926 5.325028 5.866593 6.088398 35 H 1.087260 3.387006 5.278914 6.027130 6.080271 36 H 5.927776 4.814368 7.152488 7.703018 6.859908 37 H 5.986164 6.250062 4.077964 4.016480 4.036924 38 H 3.432076 2.192974 8.129261 9.076228 8.333759 39 O 4.576920 5.072146 2.863455 4.094567 3.245878 40 H 5.507195 5.991669 3.065600 4.199270 3.367503 41 O 4.560972 6.234879 2.771210 3.106415 4.044515 42 H 4.191112 6.134920 3.653240 3.979479 4.902814 16 17 18 19 20 16 C 0.000000 17 C 2.402809 0.000000 18 C 1.388467 1.388677 0.000000 19 H 2.143012 3.858304 3.385505 0.000000 20 H 3.855024 2.138217 3.381262 4.283182 0.000000 21 H 1.083015 3.384648 2.145302 2.466240 4.938038 22 H 3.385657 1.082876 2.147226 4.941177 2.458534 23 H 2.147287 2.146391 1.082953 4.279822 4.274306 24 H 8.638627 7.692152 8.677112 7.851229 5.836008 25 H 8.371051 7.252627 8.238619 7.937870 5.638598 26 C 8.803068 8.557556 9.205464 7.576257 7.053610 27 C 9.008413 8.437668 9.199863 8.112179 6.927222 28 H 6.341280 5.858517 6.046815 6.972960 6.161710 29 H 7.869267 7.002606 7.766301 7.600351 5.889142 30 H 3.752532 3.732858 4.068348 3.359814 3.312055 31 H 9.346047 9.307605 9.844300 8.022497 7.938592 32 H 9.371242 9.043231 9.764995 8.072811 7.374053 33 H 8.864551 8.390728 9.056599 8.069610 7.102688 34 H 6.983051 7.170880 7.567328 5.662256 6.061930 35 H 7.306459 7.350006 7.889374 5.805540 5.901743 36 H 7.958024 7.143594 7.690526 8.177390 6.692391 37 H 3.929097 3.952504 3.894429 4.532719 4.557327 38 H 10.070366 9.404265 10.219230 9.184999 7.820813 39 O 5.240139 4.605113 5.449815 4.389825 2.857454 40 H 5.257831 4.618243 5.433004 4.518685 3.035946 41 O 4.482064 5.178408 5.356698 2.676348 4.380167 42 H 5.358386 6.077333 6.267761 3.438823 5.149363 21 22 23 24 25 21 H 0.000000 22 H 4.281027 0.000000 23 H 2.473038 2.474356 0.000000 24 H 9.559777 7.986892 9.619311 0.000000 25 H 9.284138 7.416298 9.068037 1.745926 0.000000 26 C 9.521660 9.110172 10.174443 2.664954 3.423796 27 C 9.789919 8.833293 10.099369 2.135638 2.221773 28 H 6.797435 5.972198 6.298485 7.341642 5.963099 29 H 8.657217 7.205541 8.487053 3.462438 1.978022 30 H 4.507235 4.474574 4.969197 5.314308 4.913737 31 H 9.978058 9.909761 10.795286 3.714955 4.314293 32 H 10.128673 9.578909 10.768526 2.549106 3.779522 33 H 9.584289 8.787176 9.896087 3.057775 2.571924 34 H 7.583555 7.885864 8.521351 3.918489 4.236328 35 H 7.997870 8.065264 8.927957 3.438035 4.423389 36 H 8.596912 7.206355 8.148647 5.849913 4.256802 37 H 4.393004 4.426985 4.335103 7.103954 6.187397 38 H 10.867161 9.741674 11.109189 2.479532 2.640760 39 O 6.183218 5.203524 6.497226 4.867138 5.542744 40 H 6.178289 5.187425 6.442268 5.733770 6.418377 41 O 5.069472 6.137316 6.404670 6.294464 6.935210 42 H 5.889770 7.022294 7.315039 6.141499 6.949515 26 27 28 29 30 26 C 0.000000 27 C 1.532846 0.000000 28 H 7.423706 6.697218 0.000000 29 H 3.909083 2.718476 4.255636 0.000000 30 H 5.279997 5.322619 4.259218 4.285317 0.000000 31 H 1.090278 2.188767 7.757858 4.471419 5.838190 32 H 1.092255 2.147893 8.377027 4.695889 5.996578 33 H 2.160498 1.093845 5.932296 2.191890 5.114007 34 H 2.191996 3.027923 6.283531 4.005536 3.608458 35 H 2.200300 3.388114 7.608500 4.925411 4.309756 36 H 6.093213 5.001854 2.478969 2.417767 4.915510 37 H 7.075254 6.794799 2.486211 4.923777 2.424547 38 H 2.178393 1.091181 7.489089 3.355155 6.391236 39 O 5.781277 6.179294 7.913831 6.347845 4.032940 40 H 6.710424 7.125657 8.585914 7.244647 4.719428 41 O 6.024304 6.850933 8.070239 7.184086 3.821667 42 H 5.584530 6.585958 8.494301 7.264579 4.289419 31 32 33 34 35 31 H 0.000000 32 H 1.757493 0.000000 33 H 2.447514 3.041791 0.000000 34 H 2.401263 3.031362 3.004890 0.000000 35 H 2.756434 2.374924 3.889166 1.746362 0.000000 36 H 6.442150 6.995956 4.196753 5.674067 6.930683 37 H 7.487505 7.947285 6.262388 5.436346 6.531831 38 H 2.616276 2.418618 1.759648 4.025002 4.226484 39 O 6.669343 5.774214 6.688438 5.057667 4.136646 40 H 7.589400 6.652894 7.646009 5.965124 5.000935 41 O 6.560650 6.219908 7.136401 4.544201 3.924393 42 H 6.038293 5.710420 6.924032 4.200982 3.405779 36 37 38 39 40 36 H 0.000000 37 H 4.280430 0.000000 38 H 5.558653 7.790827 0.000000 39 O 7.932697 6.227145 7.016996 0.000000 40 H 8.744167 6.787219 7.942268 0.960025 0.000000 41 O 8.515186 5.973475 7.825627 2.716694 2.974984 42 H 8.752662 6.519617 7.518477 3.155497 3.507298 41 42 41 O 0.000000 42 H 0.959653 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791511 0.2091201 0.1525275 Leave Link 202 at Fri Mar 2 15:56:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2042.0032634422 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031202857 Hartrees. Nuclear repulsion after empirical dispersion term = 2042.0001431564 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 389.983 Ang**2 GePol: Cavity volume = 491.745 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151045235 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2041.9850386330 Hartrees. Leave Link 301 at Fri Mar 2 15:56:08 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44513 LenP2D= 96273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 15:56:11 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 15:56:11 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000025 0.000023 -0.000005 Rot= 1.000000 0.000020 -0.000010 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45907923599 Leave Link 401 at Fri Mar 2 15:56:20 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1966 312. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-14 for 2722 1466. E= -1479.00276588993 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00276588993 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 2.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.02D-03 OVMax= 9.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00279768523 Delta-E= -0.000031795292 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00279768523 IErMin= 2 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-07 BMatP= 2.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-01 0.107D+01 Coeff: -0.697D-01 0.107D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.32D-04 DE=-3.18D-05 OVMax= 4.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.10D+00 E= -1479.00279888053 Delta-E= -0.000001195299 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00279888053 IErMin= 3 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 8.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.525D+00 0.532D+00 Coeff: -0.572D-01 0.525D+00 0.532D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.02D-04 DE=-1.20D-06 OVMax= 1.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.13D+00 8.46D-01 E= -1479.00279935657 Delta-E= -0.000000476042 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00279935657 IErMin= 4 ErrMin= 4.88D-06 ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-08 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02-0.437D-01 0.179D+00 0.869D+00 Coeff: -0.412D-02-0.437D-01 0.179D+00 0.869D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=2.84D-05 DE=-4.76D-07 OVMax= 6.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 1.13D+00 9.76D-01 9.62D-01 E= -1479.00279940322 Delta-E= -0.000000046656 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00279940322 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 4.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.482D-01 0.324D-01 0.326D+00 0.688D+00 Coeff: 0.174D-02-0.482D-01 0.324D-01 0.326D+00 0.688D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.24D-05 DE=-4.67D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.45D-08 CP: 1.00D+00 1.13D+00 1.00D+00 1.01D+00 8.78D-01 E= -1479.00279940660 Delta-E= -0.000000003376 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00279940660 IErMin= 6 ErrMin= 5.46D-07 ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.156D-01-0.588D-02 0.457D-01 0.293D+00 0.681D+00 Coeff: 0.114D-02-0.156D-01-0.588D-02 0.457D-01 0.293D+00 0.681D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=4.91D-06 DE=-3.38D-09 OVMax= 4.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.13D+00 1.00D+00 1.03D+00 9.58D-01 CP: 8.41D-01 E= -1479.00279940703 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00279940703 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 4.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03 0.135D-02-0.650D-02-0.283D-01 0.128D-01 0.229D+00 Coeff-Com: 0.791D+00 Coeff: 0.131D-03 0.135D-02-0.650D-02-0.283D-01 0.128D-01 0.229D+00 Coeff: 0.791D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.30D-06 DE=-4.30D-10 OVMax= 1.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.10D-09 CP: 1.00D+00 1.13D+00 1.01D+00 1.03D+00 9.83D-01 CP: 9.36D-01 9.09D-01 E= -1479.00279940710 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00279940710 IErMin= 8 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.197D-02-0.208D-02-0.158D-01-0.213D-01 0.280D-01 Coeff-Com: 0.315D+00 0.694D+00 Coeff: -0.474D-04 0.197D-02-0.208D-02-0.158D-01-0.213D-01 0.280D-01 Coeff: 0.315D+00 0.694D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=2.14D-07 DE=-6.68D-11 OVMax= 7.58D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00279941 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473691631611D+03 PE=-7.563360402124D+03 EE= 2.568680932473D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Fri Mar 2 16:12:18 2018, MaxMem= 3087007744 cpu: 11438.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:12:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57230169D+02 Leave Link 801 at Fri Mar 2 16:12:18 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:12:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:12:19 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:12:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:12:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44513 LenP2D= 96273. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 16:12:41 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:12:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 16:17:27 2018, MaxMem= 3087007744 cpu: 3424.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.74054180D-01-2.56479709D-01 9.70154113D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001760296 0.000299386 0.000105872 2 6 -0.000274023 0.000007450 0.000046381 3 6 -0.000138975 0.000410663 -0.000199108 4 6 -0.000090040 -0.000438149 0.000291719 5 6 0.000197490 0.000296165 -0.000228138 6 6 0.000231014 -0.000525000 0.000275031 7 6 0.000384640 -0.000181368 0.000008069 8 8 0.000053566 -0.000402683 0.000672206 9 14 0.000739624 0.000057931 0.000134502 10 1 -0.000055793 0.000022382 0.000022008 11 6 -0.000548713 0.000221438 -0.000241868 12 6 -0.000783917 0.000312955 -0.000223863 13 6 0.000232931 0.000186560 -0.000134034 14 6 0.000228649 0.000076243 -0.000284429 15 6 0.000215226 0.000124076 -0.000010062 16 6 0.000085061 -0.000017732 -0.000317869 17 6 0.000052459 0.000031704 -0.000041874 18 6 -0.000032391 -0.000016514 -0.000226675 19 1 0.000027373 0.000007473 -0.000032441 20 1 0.000023172 0.000011545 0.000011085 21 1 0.000005320 -0.000005832 -0.000035528 22 1 -0.000001319 -0.000000515 0.000006481 23 1 -0.000014457 -0.000005111 -0.000021004 24 1 -0.000082613 -0.000005825 -0.000032155 25 1 -0.000070243 0.000053208 -0.000045711 26 6 -0.000420679 -0.000054995 0.000289204 27 6 -0.000632538 0.000325108 0.000247853 28 1 0.000053175 -0.000022587 -0.000002083 29 1 -0.000027825 0.000070168 -0.000028242 30 1 -0.000014448 -0.000058901 0.000043913 31 1 -0.000035512 0.000000136 0.000070984 32 1 -0.000008295 -0.000046593 0.000017859 33 1 -0.000062107 0.000050817 0.000032997 34 1 -0.000090782 0.000022637 -0.000059202 35 1 -0.000005497 0.000055009 -0.000042445 36 1 0.000023428 0.000050359 -0.000037747 37 1 0.000035922 -0.000073937 0.000037073 38 1 -0.000046139 0.000020403 0.000032697 39 8 0.001344634 -0.000323014 -0.000033908 40 1 0.000132948 0.000013350 -0.000004124 41 8 0.001017833 -0.000469836 -0.000125517 42 1 0.000112138 -0.000078571 0.000062093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760296 RMS 0.000302558 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 16:17:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 300 Point Number: 128 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.524649 -0.256756 -1.170104 2 6 1.630539 -0.439508 0.665537 3 6 2.865280 -0.504146 1.319957 4 6 0.482445 -0.513523 1.456453 5 6 2.943544 -0.618701 2.700820 6 6 0.558483 -0.605717 2.838453 7 6 1.790017 -0.656188 3.469638 8 8 -0.284941 -0.420352 -1.165068 9 14 -1.665746 0.379702 -1.342935 10 1 1.260545 1.044369 -1.620435 11 6 1.547278 -1.845477 -2.130836 12 6 3.368672 -0.040712 -1.567408 13 6 -2.419535 0.939517 0.269968 14 6 -3.402570 0.199252 0.932622 15 6 -1.935655 2.092540 0.895359 16 6 -3.878364 0.591822 2.177953 17 6 -2.406745 2.490842 2.138535 18 6 -3.378338 1.736874 2.783487 19 1 -3.800043 -0.694634 0.465821 20 1 -1.170167 2.685560 0.405061 21 1 -4.640233 0.005265 2.676379 22 1 -2.014470 3.385726 2.605359 23 1 -3.746312 2.043359 3.754800 24 1 3.359950 0.474519 -2.535743 25 1 3.912112 0.612015 -0.885146 26 6 2.947304 -2.155598 -2.654846 27 6 3.963695 -1.425404 -1.769757 28 1 1.853014 -0.729610 4.547966 29 1 3.790873 -0.466922 0.768265 30 1 -0.488185 -0.500958 0.997269 31 1 3.128790 -3.230265 -2.684149 32 1 3.042721 -1.782649 -3.677014 33 1 4.066581 -1.954385 -0.817869 34 1 1.191770 -2.591666 -1.416786 35 1 0.794200 -1.782698 -2.912543 36 1 3.915720 -0.668982 3.174337 37 1 -0.357871 -0.639119 3.414366 38 1 4.949314 -1.405128 -2.237538 39 8 -1.342778 1.700775 -2.271775 40 1 -2.079971 2.285088 -2.463535 41 8 -2.827686 -0.560663 -2.024041 42 1 -2.551551 -1.182237 -2.701041 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.26516 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. Point Number129 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 16:17:28 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.520997 -0.256140 -1.169840 2 6 0 1.629117 -0.439468 0.665807 3 6 0 2.864582 -0.501805 1.318919 4 6 0 0.481997 -0.516005 1.458071 5 6 0 2.944700 -0.616994 2.699600 6 6 0 0.559804 -0.608709 2.839958 7 6 0 1.792164 -0.657215 3.469721 8 8 0 -0.284858 -0.422105 -1.162273 9 14 0 -1.664085 0.379810 -1.342640 10 1 0 1.256857 1.045638 -1.618917 11 6 0 1.544342 -1.844231 -2.132122 12 6 0 3.364416 -0.039006 -1.568647 13 6 0 -2.418335 0.940582 0.269190 14 6 0 -3.401402 0.199725 0.931044 15 6 0 -1.934532 2.093247 0.895272 16 6 0 -3.877919 0.591752 2.176210 17 6 0 -2.406451 2.491020 2.138293 18 6 0 -3.378492 1.736780 2.782268 19 1 0 -3.798353 -0.694088 0.463669 20 1 0 -1.168652 2.686376 0.405727 21 1 0 -4.639920 0.004887 2.674058 22 1 0 -2.014509 3.385700 2.605774 23 1 0 -3.747177 2.042980 3.753397 24 1 0 3.354483 0.474268 -2.538038 25 1 0 3.907625 0.615643 -0.888016 26 6 0 2.945017 -2.155880 -2.653249 27 6 0 3.960276 -1.423613 -1.768447 28 1 0 1.856540 -0.731151 4.547932 29 1 0 3.789473 -0.462153 0.766266 30 1 0 -0.489274 -0.504953 1.000105 31 1 0 3.126571 -3.230613 -2.679528 32 1 0 3.042163 -1.785566 -3.676198 33 1 0 4.062599 -1.951082 -0.815678 34 1 0 1.185577 -2.590746 -1.420108 35 1 0 0.793326 -1.779107 -2.915719 36 1 0 3.917533 -0.665536 3.171947 37 1 0 -0.355782 -0.644152 3.416968 38 1 0 4.946273 -1.403760 -2.235453 39 8 0 -1.337163 1.699394 -2.271918 40 1 0 -2.071977 2.286520 -2.464154 41 8 0 -2.823654 -0.562445 -2.024631 42 1 0 -2.544372 -1.187632 -2.697027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847945 0.000000 3 C 2.838926 1.398863 0.000000 4 C 2.837776 1.396218 2.386687 0.000000 5 C 4.138806 2.428701 1.387792 2.759800 0.000000 6 C 4.138439 2.428787 2.763510 1.387177 2.389037 7 C 4.664753 2.817078 2.408356 2.404830 1.386739 8 O 1.813481 2.646786 4.010192 2.731865 5.038064 9 Si 3.252543 3.943381 5.326347 3.640349 6.210815 10 H 1.402164 2.750287 3.689206 3.536523 4.925722 11 C 1.857032 3.131925 3.931264 3.972688 5.178094 12 C 1.898523 2.857344 2.966826 4.206767 4.327604 13 C 4.361340 4.294614 5.575987 3.456445 6.090573 14 C 5.371363 5.077897 6.317053 3.983820 6.638361 15 C 4.661007 4.378001 5.472227 3.600632 5.865825 16 C 6.408062 5.802773 6.884195 4.555405 6.948607 17 C 5.823699 5.200171 6.116548 4.224693 6.213664 18 C 6.602717 5.855903 6.791805 4.661750 6.747580 19 H 5.581723 5.437198 6.720352 4.397948 7.104512 20 H 4.286609 4.203100 5.221627 3.753307 5.752718 21 H 7.266401 6.597829 7.642689 5.289990 7.610115 22 H 6.325983 5.627734 6.369790 4.772114 6.373705 23 H 7.568215 6.678346 7.491193 5.450032 7.277855 24 H 2.401485 3.751856 4.008596 5.020030 5.365782 25 H 2.556448 2.952834 2.684621 4.303450 3.913771 26 C 2.799527 3.961540 4.303552 5.065433 5.569664 27 C 2.769730 3.511187 3.403249 4.830382 4.652469 28 H 5.747273 3.899705 3.390468 3.388642 2.147896 29 H 2.989470 2.162809 1.078156 3.379481 2.115513 30 H 2.968461 2.145606 3.368977 1.073883 3.833147 31 H 3.701961 4.606965 4.847949 5.610935 5.983234 32 H 3.306799 4.760429 5.160501 5.875964 6.482735 33 H 3.075387 3.225153 2.844671 4.477733 3.922584 34 H 2.371820 3.029153 3.832102 3.617111 4.895120 35 H 2.428380 3.914142 4.884032 4.563156 6.124600 36 H 4.976154 3.401278 2.137574 3.842218 1.082531 37 H 4.971083 3.398619 3.846143 2.134379 3.377652 38 H 3.766309 4.511174 4.216696 5.861739 5.383311 39 O 3.634249 4.690818 5.949290 4.704270 6.958160 40 H 4.588009 5.561093 6.815865 5.455345 7.762847 41 O 4.438522 5.203916 6.598412 4.801948 7.456221 42 H 4.441531 5.411692 6.771630 5.184094 7.718751 6 7 8 9 10 6 C 0.000000 7 C 1.384797 0.000000 8 O 4.094646 5.081797 0.000000 9 Si 4.839110 6.014972 1.605574 0.000000 10 H 4.806694 5.392633 2.177081 3.008581 0.000000 11 C 5.217031 5.731585 2.511776 3.982919 2.949131 12 C 5.256064 5.314067 3.691762 5.050971 2.370819 13 C 4.228293 5.524912 2.908217 1.865839 4.133161 14 C 4.470870 5.844002 3.805456 2.867114 5.377476 15 C 4.159817 5.299159 3.644436 2.831477 4.195664 16 C 4.644896 5.948355 5.008339 4.162726 6.401166 17 C 4.347335 5.414097 4.886838 4.138261 5.442938 18 C 4.584192 5.739292 5.458091 4.668557 6.429196 19 H 4.964633 6.347565 3.881019 2.995182 5.737505 20 H 4.446417 5.416095 3.591987 2.936407 3.560098 21 H 5.238431 6.514842 5.819478 5.012986 7.367821 22 H 4.757860 5.619815 5.629321 4.974751 5.833158 23 H 5.139642 6.168940 6.498316 5.751088 7.409238 24 H 6.156777 6.309854 3.992620 5.159837 2.360356 25 H 5.157978 5.008514 4.327708 5.595199 2.783106 26 C 6.185330 6.408262 3.957408 5.421369 3.764233 27 C 5.784865 5.720706 4.403592 5.921746 3.664428 28 H 2.147951 1.082659 6.106352 6.951826 6.445667 29 H 3.840890 3.366892 4.507886 5.907426 3.791658 30 H 2.120469 3.365582 2.173598 2.766124 3.508929 31 H 6.627775 6.798255 4.672004 6.145959 4.786131 32 H 7.071590 7.341650 4.387244 5.681823 3.928796 33 H 5.237863 5.019324 4.621502 6.205293 4.183027 34 H 4.740066 5.293101 2.632805 4.117133 3.642513 35 H 5.878111 6.559738 2.465463 3.629651 3.142570 36 H 3.374580 2.146144 6.041921 7.254564 5.741053 37 H 1.082818 2.148633 4.585170 5.041233 5.551228 38 H 6.755221 6.561611 5.429557 6.904713 4.471181 39 O 5.920904 6.950734 2.615228 1.646735 2.753679 40 H 6.591072 7.668639 3.496476 2.249380 3.651760 41 O 5.925720 7.176535 2.684929 1.642424 4.404669 42 H 6.374109 7.557490 2.836707 2.250810 4.538630 11 12 13 14 15 11 C 0.000000 12 C 2.624693 0.000000 13 C 5.405950 6.146336 0.000000 14 C 6.166128 7.216769 1.397620 0.000000 15 C 6.063944 6.220631 1.398099 2.395498 0.000000 16 C 7.341434 8.177605 2.426684 1.389673 2.769845 17 C 7.255316 7.310631 2.428486 2.774420 1.387815 18 C 7.823628 8.218922 2.805600 2.406261 2.402674 19 H 6.050236 7.474270 2.148120 1.083934 3.380732 20 H 5.858960 5.645756 2.151312 3.382981 1.085370 21 H 8.047590 9.059353 3.405049 2.147088 3.852850 22 H 7.903497 7.621498 3.406068 3.857283 2.145378 23 H 8.817592 9.123244 3.888548 3.388632 3.384832 24 H 2.969312 1.096936 6.436101 7.599466 6.510175 25 H 3.630963 1.089449 6.439137 7.543464 6.284443 26 C 1.526627 2.415247 6.847939 7.659835 7.379504 27 C 2.479096 1.520561 7.101271 8.007295 7.362911 28 H 6.779347 6.337609 6.275101 6.449370 5.974226 29 H 3.918087 2.410714 6.383700 7.223152 6.269843 30 H 3.967381 4.654732 2.518945 2.996970 2.974962 31 H 2.173743 3.387770 7.539217 8.210840 8.169299 32 H 2.151994 2.756101 7.267393 8.166247 7.791727 33 H 2.843600 2.170359 7.179218 7.961679 7.433002 34 H 1.092228 3.358688 5.320920 5.861316 6.085709 35 H 1.087332 3.384238 5.277795 6.025704 6.079473 36 H 5.929124 4.813700 7.151842 7.703061 6.858629 37 H 5.986908 6.249995 4.083383 4.020915 4.042865 38 H 3.431884 2.193047 8.124446 9.070918 8.329224 39 O 4.569452 5.061766 2.863906 4.095004 3.247009 40 H 5.500101 5.980332 3.066379 4.201125 3.367787 41 O 4.553451 6.226887 2.772181 3.106560 4.045871 42 H 4.179452 6.124244 3.652893 3.977708 4.903130 16 17 18 19 20 16 C 0.000000 17 C 2.402888 0.000000 18 C 1.388460 1.388685 0.000000 19 H 2.143015 3.858325 3.385455 0.000000 20 H 3.855150 2.138245 3.381282 4.283249 0.000000 21 H 1.083010 3.384714 2.145312 2.466297 4.938159 22 H 3.385700 1.082871 2.147216 4.941193 2.458604 23 H 2.147248 2.146357 1.082950 4.279775 4.274301 24 H 8.633977 7.689194 8.673669 7.844639 5.832488 25 H 8.366884 7.248664 8.235012 7.932500 5.632965 26 C 8.799183 8.555160 9.202413 7.571331 7.051741 27 C 9.003294 8.433396 9.195357 8.106224 6.922784 28 H 6.345011 5.861897 6.050935 6.975701 6.163533 29 H 7.866864 6.999511 7.763973 7.597398 5.884405 30 H 3.750853 3.734553 4.068052 3.357609 3.316537 31 H 9.340854 9.303913 9.839819 8.016746 7.935899 32 H 9.369624 9.043499 9.764400 8.069850 7.375048 33 H 8.858286 8.384916 9.050711 8.062960 7.096748 34 H 6.978595 7.168628 7.564269 5.655572 6.060040 35 H 7.305426 7.349530 7.888763 5.803537 5.901008 36 H 7.958727 7.143182 7.691225 8.177438 6.690034 37 H 3.933496 3.958479 3.899802 4.536052 4.562976 38 H 10.065347 9.400080 10.214804 9.179182 7.816479 39 O 5.241007 4.606518 5.450983 4.389721 2.858726 40 H 5.259909 4.619113 5.434532 4.520680 3.035144 41 O 4.482266 5.179541 5.357290 2.675632 4.381839 42 H 5.356584 6.077155 6.266627 3.435994 5.150498 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.473012 2.474283 0.000000 24 H 9.554933 7.985068 9.616475 0.000000 25 H 9.280190 7.412925 9.065099 1.746002 0.000000 26 C 9.517373 9.108421 10.171579 2.664323 3.424033 27 C 9.784673 8.829573 10.095190 2.135699 2.221823 28 H 6.801262 5.975406 6.303074 7.342196 5.964087 29 H 8.655199 7.202497 8.485266 3.461867 1.977942 30 H 4.504433 4.476795 4.968552 5.315242 4.914617 31 H 9.972348 9.906600 10.790817 3.714581 4.314307 32 H 10.126494 9.579932 10.768091 2.549471 3.780051 33 H 9.577991 8.781732 9.890480 3.057822 2.572417 34 H 7.578650 7.884554 8.518723 3.917682 4.239528 35 H 7.996775 8.065113 8.927577 3.432181 4.421003 36 H 8.598103 7.205705 8.149965 5.849795 4.257325 37 H 4.396249 4.432733 4.339980 7.104859 6.188426 38 H 10.861984 9.738013 11.105063 2.480392 2.640523 39 O 6.184031 5.205219 6.498511 4.856263 5.531501 40 H 6.180729 5.188031 6.443877 5.721554 6.405598 41 O 5.069356 6.138666 6.405213 6.285518 6.927475 42 H 5.887443 7.022522 7.313793 6.130553 6.939207 26 27 28 29 30 26 C 0.000000 27 C 1.532919 0.000000 28 H 7.421027 6.693418 0.000000 29 H 3.908312 2.716311 4.255536 0.000000 30 H 5.278913 5.320462 4.259236 4.285346 0.000000 31 H 1.090277 2.188694 7.752191 4.469598 5.834660 32 H 1.092242 2.147896 8.375787 4.695251 5.998235 33 H 2.160462 1.093829 5.926486 2.189533 5.109590 34 H 2.192116 3.030262 6.286954 4.011410 3.607367 35 H 2.200142 3.387061 7.611487 4.926285 4.313028 36 H 6.090962 4.998399 2.478978 2.417657 4.915550 37 H 7.073057 6.791498 2.486165 4.923666 2.424546 38 H 2.178363 1.091183 7.484194 3.351884 6.389199 39 O 5.774567 6.170050 7.913132 6.339183 4.035368 40 H 6.703798 7.115980 8.585391 7.235151 4.722114 41 O 6.017621 6.843167 8.070395 7.178622 3.821212 42 H 5.574299 6.574830 8.489160 7.255226 4.284654 31 32 33 34 35 31 H 0.000000 32 H 1.757452 0.000000 33 H 2.446892 3.041588 0.000000 34 H 2.400630 3.030704 3.008614 0.000000 35 H 2.758023 2.373950 3.889459 1.746274 0.000000 36 H 6.437779 6.994128 4.192234 5.679523 6.932560 37 H 7.482234 7.947443 6.256633 5.437125 6.535404 38 H 2.616469 2.418090 1.759603 4.026979 4.224999 39 O 6.663035 5.770220 6.678626 5.049268 4.129580 40 H 7.583538 6.648711 7.635952 5.957300 4.994316 41 O 6.553868 6.215424 7.128138 4.533584 3.918781 42 H 6.027742 5.703128 6.911902 4.184707 3.396748 36 37 38 39 40 36 H 0.000000 37 H 4.280387 0.000000 38 H 5.553670 7.787083 0.000000 39 O 7.927193 6.230469 7.008029 0.000000 40 H 8.738106 6.791301 7.932610 0.960012 0.000000 41 O 8.512265 5.975623 7.818185 2.717853 2.979061 42 H 8.744922 6.516612 7.507964 3.158005 3.513847 41 42 41 O 0.000000 42 H 0.959674 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791630 0.2093424 0.1526688 Leave Link 202 at Fri Mar 2 16:17:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2042.5616145802 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031218224 Hartrees. Nuclear repulsion after empirical dispersion term = 2042.5584927578 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 389.879 Ang**2 GePol: Cavity volume = 491.616 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151000483 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2042.5433927095 Hartrees. Leave Link 301 at Fri Mar 2 16:17:29 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44524 LenP2D= 96302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 16:17:31 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 16:17:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000023 0.000022 -0.000005 Rot= 1.000000 0.000022 -0.000012 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45912777587 Leave Link 401 at Fri Mar 2 16:17:40 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2347 703. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-14 for 1468 1448. E= -1479.00286098619 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00286098619 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.02D-03 OVMax= 9.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00289419605 Delta-E= -0.000033209863 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00289419605 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-01 0.108D+01 Coeff: -0.761D-01 0.108D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.23D-04 DE=-3.32D-05 OVMax= 3.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 1.00D+00 1.10D+00 E= -1479.00289549971 Delta-E= -0.000001303651 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00289549971 IErMin= 3 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.515D+00 0.542D+00 Coeff: -0.570D-01 0.515D+00 0.542D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=9.70D-05 DE=-1.30D-06 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.81D-07 CP: 1.00D+00 1.13D+00 8.54D-01 E= -1479.00289592228 Delta-E= -0.000000422574 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00289592228 IErMin= 4 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 6.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02-0.544D-01 0.194D+00 0.864D+00 Coeff: -0.296D-02-0.544D-01 0.194D+00 0.864D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=2.86D-05 DE=-4.23D-07 OVMax= 6.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 1.00D+00 1.13D+00 9.86D-01 9.48D-01 E= -1479.00289597143 Delta-E= -0.000000049148 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00289597143 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.493D-01 0.388D-01 0.321D+00 0.688D+00 Coeff: 0.195D-02-0.493D-01 0.388D-01 0.321D+00 0.688D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.21D-05 DE=-4.91D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.23D-08 CP: 1.00D+00 1.13D+00 1.01D+00 9.98D-01 8.76D-01 E= -1479.00289597460 Delta-E= -0.000000003170 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00289597460 IErMin= 6 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.149D-01-0.516D-02 0.422D-01 0.293D+00 0.683D+00 Coeff: 0.112D-02-0.149D-01-0.516D-02 0.422D-01 0.293D+00 0.683D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=4.66D-06 DE=-3.17D-09 OVMax= 4.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.13D+00 1.01D+00 1.01D+00 9.57D-01 CP: 8.41D-01 E= -1479.00289597517 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00289597517 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 4.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-04 0.179D-02-0.724D-02-0.295D-01 0.122D-01 0.232D+00 Coeff-Com: 0.790D+00 Coeff: 0.993D-04 0.179D-02-0.724D-02-0.295D-01 0.122D-01 0.232D+00 Coeff: 0.790D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.26D-06 DE=-5.74D-10 OVMax= 1.61D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.13D+00 1.01D+00 1.01D+00 9.82D-01 CP: 9.35D-01 9.06D-01 E= -1479.00289597502 Delta-E= 0.000000000153 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00289597517 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-04 0.202D-02-0.249D-02-0.159D-01-0.204D-01 0.323D-01 Coeff-Com: 0.317D+00 0.688D+00 Coeff: -0.544D-04 0.202D-02-0.249D-02-0.159D-01-0.204D-01 0.323D-01 Coeff: 0.317D+00 0.688D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=2.08D-07 DE= 1.53D-10 OVMax= 7.04D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00289598 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0036 KE= 1.473696817129D+03 PE=-7.564476320675D+03 EE= 2.569233214861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Fri Mar 2 16:33:48 2018, MaxMem= 3087007744 cpu: 11542.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:33:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57798973D+02 Leave Link 801 at Fri Mar 2 16:33:48 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:33:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:33:49 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:33:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:33:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44524 LenP2D= 96302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 16:34:11 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:34:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 16:38:55 2018, MaxMem= 3087007744 cpu: 3399.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.58571934D-01-2.49180430D-01 9.99749375D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001578265 0.000249470 0.000135837 2 6 -0.000233012 0.000007696 0.000055438 3 6 -0.000106495 0.000414583 -0.000171884 4 6 -0.000061653 -0.000435732 0.000275028 5 6 0.000203367 0.000305728 -0.000197819 6 6 0.000235506 -0.000527825 0.000259135 7 6 0.000377249 -0.000179700 0.000013445 8 8 -0.000002143 -0.000415294 0.000642637 9 14 0.000636900 0.000038722 0.000102244 10 1 -0.000053394 0.000018334 0.000021259 11 6 -0.000501654 0.000202250 -0.000211510 12 6 -0.000715218 0.000293989 -0.000213773 13 6 0.000189139 0.000187774 -0.000139582 14 6 0.000185633 0.000089460 -0.000273760 15 6 0.000182603 0.000124178 -0.000022260 16 6 0.000070545 -0.000006614 -0.000294473 17 6 0.000050009 0.000030572 -0.000041432 18 6 -0.000021334 -0.000015699 -0.000204676 19 1 0.000022089 0.000008990 -0.000031193 20 1 0.000019670 0.000011471 0.000008800 21 1 0.000004540 -0.000004534 -0.000032587 22 1 -0.000000242 -0.000000858 0.000005991 23 1 -0.000011302 -0.000005397 -0.000017899 24 1 -0.000076674 -0.000005078 -0.000029918 25 1 -0.000063754 0.000049214 -0.000043766 26 6 -0.000386234 -0.000049782 0.000267384 27 6 -0.000573937 0.000306694 0.000214199 28 1 0.000050915 -0.000022579 -0.000001657 29 1 -0.000025284 0.000069915 -0.000024360 30 1 -0.000010738 -0.000058363 0.000040585 31 1 -0.000032689 0.000000599 0.000065877 32 1 -0.000008449 -0.000043365 0.000016466 33 1 -0.000055239 0.000047855 0.000029582 34 1 -0.000082966 0.000021039 -0.000054624 35 1 -0.000004206 0.000051674 -0.000037143 36 1 0.000022518 0.000051599 -0.000033791 37 1 0.000036613 -0.000074754 0.000033957 38 1 -0.000042037 0.000019776 0.000027826 39 8 0.001266922 -0.000314228 -0.000035259 40 1 0.000125368 0.000010390 -0.000007184 41 8 0.000872106 -0.000386934 -0.000165566 42 1 0.000095228 -0.000065234 0.000070425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578265 RMS 0.000277342 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 16:38:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 300 Point Number: 129 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.520997 -0.256140 -1.169840 2 6 1.629117 -0.439468 0.665807 3 6 2.864582 -0.501805 1.318919 4 6 0.481997 -0.516005 1.458071 5 6 2.944700 -0.616994 2.699600 6 6 0.559804 -0.608709 2.839958 7 6 1.792164 -0.657215 3.469721 8 8 -0.284858 -0.422105 -1.162273 9 14 -1.664085 0.379810 -1.342640 10 1 1.256857 1.045638 -1.618917 11 6 1.544342 -1.844231 -2.132122 12 6 3.364416 -0.039006 -1.568647 13 6 -2.418335 0.940582 0.269190 14 6 -3.401402 0.199725 0.931044 15 6 -1.934532 2.093247 0.895272 16 6 -3.877919 0.591752 2.176210 17 6 -2.406451 2.491020 2.138293 18 6 -3.378492 1.736780 2.782268 19 1 -3.798353 -0.694088 0.463669 20 1 -1.168652 2.686376 0.405727 21 1 -4.639920 0.004887 2.674058 22 1 -2.014509 3.385700 2.605774 23 1 -3.747177 2.042980 3.753397 24 1 3.354483 0.474268 -2.538038 25 1 3.907625 0.615643 -0.888016 26 6 2.945017 -2.155880 -2.653249 27 6 3.960276 -1.423613 -1.768447 28 1 1.856540 -0.731151 4.547932 29 1 3.789473 -0.462153 0.766266 30 1 -0.489274 -0.504953 1.000105 31 1 3.126571 -3.230613 -2.679528 32 1 3.042163 -1.785566 -3.676198 33 1 4.062599 -1.951082 -0.815678 34 1 1.185577 -2.590746 -1.420108 35 1 0.793326 -1.779107 -2.915719 36 1 3.917533 -0.665536 3.171947 37 1 -0.355782 -0.644152 3.416968 38 1 4.946273 -1.403760 -2.235453 39 8 -1.337163 1.699394 -2.271918 40 1 -2.071977 2.286520 -2.464154 41 8 -2.823654 -0.562445 -2.024631 42 1 -2.544372 -1.187632 -2.697027 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.37666 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. Point Number130 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 16:38:55 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.517459 -0.255590 -1.169489 2 6 0 1.627819 -0.439425 0.666147 3 6 0 2.864016 -0.499254 1.317958 4 6 0 0.481675 -0.518676 1.459726 5 6 0 2.945988 -0.615092 2.698452 6 6 0 0.561260 -0.611959 2.841491 7 6 0 1.794440 -0.658313 3.469846 8 8 0 -0.285002 -0.424045 -1.159387 9 14 0 -1.662548 0.379877 -1.342402 10 1 0 1.253032 1.046752 -1.617345 11 6 0 1.541451 -1.843008 -2.133330 12 6 0 3.360219 -0.037276 -1.569923 13 6 0 -2.417294 0.941733 0.268319 14 6 0 -3.400397 0.200313 0.929405 15 6 0 -1.933508 2.094007 0.895107 16 6 0 -3.877527 0.591746 2.174463 17 6 0 -2.406146 2.491204 2.138031 18 6 0 -3.378594 1.736685 2.781079 19 1 0 -3.796901 -0.693387 0.461439 20 1 0 -1.167258 2.687246 0.406285 21 1 0 -4.639646 0.004575 2.671760 22 1 0 -2.014474 3.385648 2.606180 23 1 0 -3.747887 2.042551 3.752081 24 1 0 3.348991 0.474048 -2.540357 25 1 0 3.903237 0.619288 -0.890965 26 6 0 2.942753 -2.156153 -2.651654 27 6 0 3.956930 -1.421786 -1.767226 28 1 0 1.860191 -0.732812 4.547937 29 1 0 3.788196 -0.457019 0.764349 30 1 0 -0.490222 -0.509235 1.002936 31 1 0 3.124378 -3.230942 -2.674903 32 1 0 3.041548 -1.788492 -3.675386 33 1 0 4.058781 -1.947720 -0.813576 34 1 0 1.179462 -2.589864 -1.423375 35 1 0 0.792472 -1.775488 -2.918767 36 1 0 3.919474 -0.661725 3.169647 37 1 0 -0.353547 -0.649644 3.419592 38 1 0 4.943267 -1.402320 -2.233534 39 8 0 -1.331447 1.697945 -2.272083 40 1 0 -2.063850 2.287822 -2.465034 41 8 0 -2.819949 -0.563958 -2.025398 42 1 0 -2.537592 -1.193117 -2.692814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848117 0.000000 3 C 2.839011 1.398792 0.000000 4 C 2.838104 1.396315 2.386635 0.000000 5 C 4.138950 2.428722 1.387769 2.759815 0.000000 6 C 4.138753 2.428876 2.763429 1.387195 2.389016 7 C 4.665012 2.817162 2.408302 2.404877 1.386715 8 O 1.810345 2.644182 4.007395 2.730660 5.035745 9 Si 3.247485 3.941071 5.323548 3.641018 6.209434 10 H 1.402352 2.750187 3.688009 3.537503 4.924828 11 C 1.857272 3.132822 3.932714 3.973290 5.179442 12 C 1.898360 2.857086 2.966394 4.206724 4.327179 13 C 4.356967 4.292879 5.574085 3.457784 6.090488 14 C 5.366425 5.075582 6.315318 3.983550 6.638600 15 C 4.657503 4.376500 5.469922 3.602501 5.865215 16 C 6.403583 5.800618 6.882753 4.554836 6.949200 17 C 5.820588 5.198837 6.114734 4.225990 6.213573 18 C 6.599052 5.854278 6.790459 4.662007 6.748186 19 H 5.576201 5.434518 6.718566 4.396966 7.104710 20 H 4.283813 4.201911 5.218822 3.755883 5.751370 21 H 7.261737 6.595509 7.641438 5.288738 7.610949 22 H 6.323673 5.626829 6.368017 4.773768 6.373430 23 H 7.564864 6.676931 7.490193 5.450135 7.278816 24 H 2.401283 3.752137 4.008630 5.020724 5.365982 25 H 2.556350 2.953472 2.685229 4.304392 3.914580 26 C 2.800074 3.960304 4.302247 5.063761 5.567631 27 C 2.769174 3.508717 3.400572 4.827652 4.649198 28 H 5.747535 3.899790 3.390425 3.388688 2.147884 29 H 2.989406 2.162679 1.078134 3.379412 2.115433 30 H 2.968931 2.145786 3.369014 1.073932 3.833213 31 H 3.701510 4.603789 4.844879 5.606730 5.978917 32 H 3.309404 4.761042 5.160149 5.876628 6.481653 33 H 3.073808 3.220887 2.840591 4.472780 3.917723 34 H 2.372243 3.031751 3.837092 3.617872 4.899979 35 H 2.428100 3.915927 4.885684 4.565893 6.126770 36 H 4.976216 3.401266 2.137555 3.842233 1.082531 37 H 4.971480 3.398745 3.846063 2.134438 3.377598 38 H 3.766078 4.508604 4.213301 5.858908 5.378972 39 O 3.626056 4.686022 5.942894 4.703958 6.953618 40 H 4.579645 5.556131 6.809014 5.455260 7.758026 41 O 4.431792 5.200247 6.594670 4.800923 7.454087 42 H 4.432033 5.403825 6.763513 5.178266 7.711648 6 7 8 9 10 6 C 0.000000 7 C 1.384815 0.000000 8 O 4.093714 5.080233 0.000000 9 Si 4.840870 6.015508 1.605434 0.000000 10 H 4.807400 5.392577 2.176815 3.003485 0.000000 11 C 5.217768 5.732634 2.509572 3.978994 2.949600 12 C 5.255949 5.313814 3.688599 5.045192 2.370148 13 C 4.231661 5.527082 2.906951 1.865408 4.127718 14 C 4.473320 5.846145 3.802441 2.865915 5.371852 15 C 4.163476 5.301146 3.644051 2.831626 4.190847 16 C 4.647221 5.950788 5.005260 4.161654 6.395896 17 C 4.350860 5.416467 4.885785 4.138122 5.438647 18 C 4.587181 5.742011 5.455854 4.667852 6.424493 19 H 4.966371 6.349396 3.877248 2.993527 5.731601 20 H 4.450029 5.417548 3.593027 2.937204 3.555855 21 H 5.240072 6.517195 5.815868 5.011733 7.362487 22 H 4.761369 5.622042 5.628884 4.974918 5.829682 23 H 5.142407 6.171848 6.496013 5.750381 7.404832 24 H 6.157527 6.310421 3.989932 5.153590 2.360717 25 H 5.159070 5.009587 4.324575 5.589193 2.780997 26 C 6.183096 6.405850 3.955434 5.417968 3.766106 27 C 5.781580 5.717183 4.399880 5.916502 3.664316 28 H 2.147972 1.082660 6.104976 6.952974 6.445634 29 H 3.840786 3.366793 4.504752 5.903338 3.789571 30 H 2.120484 3.365643 2.173710 2.768660 3.510827 31 H 6.622631 6.793019 4.668975 6.142331 4.787383 32 H 7.071474 7.340772 4.388383 5.680947 3.933565 33 H 5.232249 5.013733 4.616235 6.199272 4.181524 34 H 4.741662 5.296480 2.627759 4.111319 3.642529 35 H 5.881142 6.562500 2.466327 3.627348 3.141792 36 H 3.374575 2.146136 6.039425 7.252757 5.739696 37 H 1.082818 2.148593 4.585046 5.044798 5.552441 38 H 6.751484 6.557225 5.426382 6.899792 4.471631 39 O 5.921709 6.949307 2.614571 1.646583 2.744497 40 H 6.592354 7.667393 3.496174 2.249799 3.641501 41 O 5.926338 7.176294 2.682444 1.642220 4.398872 42 H 6.369393 7.551881 2.831436 2.250250 4.532381 11 12 13 14 15 11 C 0.000000 12 C 2.624121 0.000000 13 C 5.403181 6.141437 0.000000 14 C 6.162578 7.211727 1.397579 0.000000 15 C 6.061919 6.216292 1.398087 2.395624 0.000000 16 C 7.338286 8.173191 2.426552 1.389620 2.769973 17 C 7.253512 7.307058 2.428334 2.774436 1.387808 18 C 7.821283 8.215215 2.805354 2.406162 2.402674 19 H 6.045863 7.468686 2.148075 1.083931 3.380808 20 H 5.857470 5.641495 2.151381 3.383105 1.085366 21 H 8.044154 9.054913 3.404943 2.147057 3.852974 22 H 7.902303 7.618632 3.405962 3.857294 2.145382 23 H 8.815482 9.120009 3.888299 3.388523 3.384807 24 H 2.966753 1.096960 6.430975 7.593973 6.506265 25 H 3.631034 1.089463 6.434052 7.538724 6.279526 26 C 1.526554 2.415380 6.844943 7.655877 7.377079 27 C 2.479113 1.520481 7.096507 8.002080 7.358402 28 H 6.780373 6.337354 6.278225 6.452773 5.977142 29 H 3.919869 2.410015 6.380490 7.220470 6.265997 30 H 3.967721 4.654915 2.521622 2.996328 2.978518 31 H 2.173780 3.387640 7.535510 8.205926 8.165921 32 H 2.152022 2.757043 7.266767 8.164441 7.791944 33 H 2.844234 2.170218 7.173493 7.955587 7.427159 34 H 1.092184 3.360488 5.317016 5.856259 6.083140 35 H 1.087400 3.381432 5.276686 6.024315 6.078618 36 H 5.930598 4.813131 7.151462 7.703395 6.857477 37 H 5.987494 6.249985 4.089261 4.025761 4.049311 38 H 3.431705 2.193118 8.119835 9.065834 8.324827 39 O 4.561923 5.051312 2.864361 4.095482 3.248143 40 H 5.492902 5.968904 3.067262 4.203126 3.368249 41 O 4.546365 6.219271 2.773152 3.106748 4.047209 42 H 4.168210 6.114002 3.652447 3.975745 4.903394 16 17 18 19 20 16 C 0.000000 17 C 2.402963 0.000000 18 C 1.388453 1.388692 0.000000 19 H 2.143016 3.858339 3.385404 0.000000 20 H 3.855273 2.138275 3.381304 4.283310 0.000000 21 H 1.083005 3.384777 2.145323 2.466351 4.938277 22 H 3.385740 1.082867 2.147206 4.941203 2.458674 23 H 2.147211 2.146326 1.082947 4.279729 4.274298 24 H 8.629366 7.686211 8.670198 7.838205 5.829018 25 H 8.362888 7.244805 8.231497 7.927435 5.627542 26 C 8.795372 8.552762 9.199359 7.566635 7.049943 27 C 8.998331 8.429192 9.190916 8.100581 6.918497 28 H 6.348955 5.865455 6.055168 6.978803 6.165673 29 H 7.864581 6.996348 7.761598 7.594821 5.879722 30 H 3.749463 3.736555 4.068002 3.355779 3.321424 31 H 9.335736 9.300214 9.835329 8.011237 7.933273 32 H 9.368024 9.043727 9.763762 8.067029 7.376064 33 H 8.852246 8.379220 9.044940 8.056721 7.091013 34 H 6.974254 7.166411 7.561239 5.649189 6.058271 35 H 7.304361 7.348948 7.888055 5.801645 5.900213 36 H 7.959573 7.142735 7.691888 8.177886 6.687796 37 H 3.938252 3.964907 3.905531 4.539743 4.569133 38 H 10.060475 9.395956 10.210439 9.173658 7.812280 39 O 5.241943 4.607965 5.452225 4.389655 2.859953 40 H 5.262227 4.620253 5.436360 4.522755 3.034450 41 O 4.482517 5.180674 5.357916 2.674985 4.383469 42 H 5.354582 6.076888 6.265344 3.432915 5.151645 21 22 23 24 25 21 H 0.000000 22 H 4.281061 0.000000 23 H 2.472989 2.474211 0.000000 24 H 9.550125 7.983170 9.613566 0.000000 25 H 9.276407 7.409593 9.062188 1.746075 0.000000 26 C 9.513162 9.106617 10.168657 2.663715 3.424271 27 C 9.779582 8.825858 10.091015 2.135769 2.221869 28 H 6.805267 5.978725 6.307659 7.342816 5.965221 29 H 8.653312 7.199264 8.483333 3.461339 1.977810 30 H 4.501855 4.479268 4.968077 5.316139 4.915578 31 H 9.966717 9.903378 10.786282 3.714231 4.314317 32 H 10.124332 9.580875 10.767571 2.549883 3.780598 33 H 9.571921 8.776330 9.884916 3.057865 2.572880 34 H 7.573854 7.883228 8.516066 3.916895 4.242766 35 H 7.995657 8.064820 8.927066 3.426281 4.418574 36 H 8.599440 7.204891 8.151120 5.849751 4.257914 37 H 4.399761 4.438907 4.345113 7.105806 6.189613 38 H 10.856956 9.734353 11.100941 2.481253 2.640276 39 O 6.184922 5.206949 6.499883 4.845245 5.520227 40 H 6.183413 5.188918 6.445824 5.709141 6.392795 41 O 5.069301 6.140007 6.405795 6.276820 6.920133 42 H 5.884875 7.022683 7.312389 6.120012 6.929340 26 27 28 29 30 26 C 0.000000 27 C 1.532991 0.000000 28 H 7.418352 6.689715 0.000000 29 H 3.907800 2.714428 4.255444 0.000000 30 H 5.277659 5.318243 4.259279 4.285383 0.000000 31 H 1.090275 2.188622 7.746498 4.468082 5.830911 32 H 1.092229 2.147900 8.374551 4.694843 5.999716 33 H 2.160438 1.093814 5.920779 2.187522 5.105134 34 H 2.192252 3.032650 6.290357 4.017543 3.606085 35 H 2.199991 3.385992 7.614385 4.927278 4.316070 36 H 6.088912 4.995180 2.478988 2.417561 4.915619 37 H 7.070728 6.788189 2.486104 4.923561 2.424587 38 H 2.178336 1.091184 7.479435 3.348893 6.387108 39 O 5.767749 6.160726 7.912509 6.330445 4.037951 40 H 6.697000 7.106189 8.585108 7.225614 4.725108 41 O 6.011324 6.835833 8.070994 7.173681 3.821181 42 H 5.564469 6.564132 8.484152 7.246338 4.279952 31 32 33 34 35 31 H 0.000000 32 H 1.757410 0.000000 33 H 2.446284 3.041394 0.000000 34 H 2.400000 3.030036 3.012421 0.000000 35 H 2.759637 2.372969 3.889765 1.746187 0.000000 36 H 6.433648 6.992485 4.187990 5.685177 6.934508 37 H 7.476760 7.947476 6.250869 5.437729 6.538784 38 H 2.616682 2.417562 1.759561 4.029001 4.223494 39 O 6.656619 5.766073 6.668784 5.040861 4.122375 40 H 7.577500 6.644274 7.625860 5.949449 4.987478 41 O 6.547495 6.211207 7.120411 4.523496 3.913503 42 H 6.017554 5.696203 6.900225 4.168798 3.388147 36 37 38 39 40 36 H 0.000000 37 H 4.280342 0.000000 38 H 5.548964 7.783354 0.000000 39 O 7.921656 6.233990 6.998941 0.000000 40 H 8.732102 6.795783 7.922779 0.959999 0.000000 41 O 8.509869 5.978160 7.811127 2.718952 2.982887 42 H 8.737536 6.513595 7.497864 3.160702 3.520405 41 42 41 O 0.000000 42 H 0.959693 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791539 0.2095571 0.1528031 Leave Link 202 at Fri Mar 2 16:38:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2043.0828424271 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031233614 Hartrees. Nuclear repulsion after empirical dispersion term = 2043.0797190657 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 389.778 Ang**2 GePol: Cavity volume = 491.491 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150959441 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2043.0646231217 Hartrees. Leave Link 301 at Fri Mar 2 16:38:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44531 LenP2D= 96316. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 16:38:59 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 16:38:59 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000021 0.000021 -0.000006 Rot= 1.000000 0.000025 -0.000013 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45917415358 Leave Link 401 at Fri Mar 2 16:39:07 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1962 309. Iteration 1 A^-1*A deviation from unit magnitude is 1.63D-14 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 1477 1447. E= -1479.00294878764 DIIS: error= 1.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00294878764 IErMin= 1 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.00D-03 OVMax= 8.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00298336923 Delta-E= -0.000034581594 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00298336923 IErMin= 2 ErrMin= 2.74D-05 ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-07 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-01 0.108D+01 Coeff: -0.815D-01 0.108D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.23D-04 DE=-3.46D-05 OVMax= 3.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 1.10D+00 E= -1479.00298478308 Delta-E= -0.000001413850 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00298478308 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 8.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.501D+00 0.555D+00 Coeff: -0.563D-01 0.501D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=9.20D-05 DE=-1.41D-06 OVMax= 1.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.13D+00 8.64D-01 E= -1479.00298515366 Delta-E= -0.000000370577 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00298515366 IErMin= 4 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02-0.644D-01 0.212D+00 0.854D+00 Coeff: -0.188D-02-0.644D-01 0.212D+00 0.854D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=2.90D-05 DE=-3.71D-07 OVMax= 6.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.13D+00 9.98D-01 9.32D-01 E= -1479.00298520624 Delta-E= -0.000000052579 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00298520624 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 5.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.501D-01 0.460D-01 0.313D+00 0.689D+00 Coeff: 0.214D-02-0.501D-01 0.460D-01 0.313D+00 0.689D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.17D-05 DE=-5.26D-08 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.00D-08 CP: 1.00D+00 1.13D+00 1.02D+00 9.79D-01 8.76D-01 E= -1479.00298520931 Delta-E= -0.000000003073 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00298520931 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.141D-01-0.460D-02 0.380D-01 0.294D+00 0.685D+00 Coeff: 0.109D-02-0.141D-01-0.460D-02 0.380D-01 0.294D+00 0.685D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=4.38D-06 DE=-3.07D-09 OVMax= 4.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.13D+00 1.02D+00 9.93D-01 9.57D-01 CP: 8.42D-01 E= -1479.00298520973 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00298520973 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 4.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-04 0.221D-02-0.820D-02-0.305D-01 0.122D-01 0.237D+00 Coeff-Com: 0.788D+00 Coeff: 0.691D-04 0.221D-02-0.820D-02-0.305D-01 0.122D-01 0.237D+00 Coeff: 0.788D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.21D-06 DE=-4.15D-10 OVMax= 1.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.80D-09 CP: 1.00D+00 1.13D+00 1.02D+00 9.95D-01 9.82D-01 CP: 9.34D-01 9.02D-01 E= -1479.00298520978 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00298520978 IErMin= 8 ErrMin= 5.39D-08 ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 3.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-04 0.206D-02-0.297D-02-0.157D-01-0.193D-01 0.372D-01 Coeff-Com: 0.316D+00 0.682D+00 Coeff: -0.601D-04 0.206D-02-0.297D-02-0.157D-01-0.193D-01 0.372D-01 Coeff: 0.316D+00 0.682D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=1.99D-07 DE=-5.41D-11 OVMax= 6.48D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00298521 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473701678740D+03 PE=-7.565518397200D+03 EE= 2.569749110128D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 16:55:05 2018, MaxMem= 3087007744 cpu: 11435.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 16:55:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58317258D+02 Leave Link 801 at Fri Mar 2 16:55:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 16:55:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 16:55:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 16:55:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 16:55:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44531 LenP2D= 96316. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 16:55:29 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 16:55:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:00:14 2018, MaxMem= 3087007744 cpu: 3419.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.44779008D-01-2.42536197D-01 1.02936050D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001412629 0.000201849 0.000160571 2 6 -0.000196170 0.000007203 0.000063338 3 6 -0.000077485 0.000416200 -0.000147347 4 6 -0.000035729 -0.000432975 0.000259448 5 6 0.000207945 0.000313909 -0.000170191 6 6 0.000239417 -0.000528972 0.000244465 7 6 0.000370338 -0.000176979 0.000018125 8 8 -0.000048378 -0.000420834 0.000611770 9 14 0.000544351 0.000022204 0.000074040 10 1 -0.000050980 0.000014626 0.000020396 11 6 -0.000455595 0.000181691 -0.000181627 12 6 -0.000651068 0.000274930 -0.000202750 13 6 0.000149109 0.000186209 -0.000143206 14 6 0.000144898 0.000100655 -0.000262304 15 6 0.000152583 0.000122361 -0.000033439 16 6 0.000055828 0.000004618 -0.000271972 17 6 0.000047731 0.000029381 -0.000041644 18 6 -0.000011649 -0.000013801 -0.000184220 19 1 0.000017088 0.000010278 -0.000029824 20 1 0.000016483 0.000011176 0.000006634 21 1 0.000003637 -0.000003151 -0.000029769 22 1 0.000000776 -0.000001147 0.000005394 23 1 -0.000008408 -0.000005481 -0.000015084 24 1 -0.000071046 -0.000004392 -0.000027695 25 1 -0.000057810 0.000045385 -0.000041734 26 6 -0.000351736 -0.000044347 0.000246415 27 6 -0.000517347 0.000289006 0.000183060 28 1 0.000048862 -0.000022381 -0.000001308 29 1 -0.000023232 0.000069336 -0.000020763 30 1 -0.000007240 -0.000057776 0.000037604 31 1 -0.000029643 0.000000860 0.000060764 32 1 -0.000008508 -0.000039926 0.000014930 33 1 -0.000048627 0.000044916 0.000026377 34 1 -0.000075192 0.000019079 -0.000049677 35 1 -0.000003255 0.000047840 -0.000032139 36 1 0.000021440 0.000052645 -0.000030265 37 1 0.000037550 -0.000075370 0.000031008 38 1 -0.000038048 0.000019247 0.000023279 39 8 0.001189029 -0.000305448 -0.000036604 40 1 0.000117487 0.000007435 -0.000010156 41 8 0.000736600 -0.000309931 -0.000200536 42 1 0.000078624 -0.000050127 0.000076640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412629 RMS 0.000254462 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:00:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 300 Point Number: 130 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.517459 -0.255590 -1.169489 2 6 1.627819 -0.439425 0.666147 3 6 2.864016 -0.499254 1.317958 4 6 0.481675 -0.518676 1.459726 5 6 2.945988 -0.615092 2.698452 6 6 0.561260 -0.611959 2.841491 7 6 1.794440 -0.658313 3.469846 8 8 -0.285002 -0.424045 -1.159387 9 14 -1.662548 0.379877 -1.342402 10 1 1.253032 1.046752 -1.617345 11 6 1.541451 -1.843008 -2.133330 12 6 3.360219 -0.037276 -1.569923 13 6 -2.417294 0.941733 0.268319 14 6 -3.400397 0.200313 0.929405 15 6 -1.933508 2.094007 0.895107 16 6 -3.877527 0.591746 2.174463 17 6 -2.406146 2.491204 2.138031 18 6 -3.378594 1.736685 2.781079 19 1 -3.796901 -0.693387 0.461439 20 1 -1.167258 2.687246 0.406285 21 1 -4.639646 0.004575 2.671760 22 1 -2.014474 3.385648 2.606180 23 1 -3.747887 2.042551 3.752081 24 1 3.348991 0.474048 -2.540357 25 1 3.903237 0.619288 -0.890965 26 6 2.942753 -2.156153 -2.651654 27 6 3.956930 -1.421786 -1.767226 28 1 1.860191 -0.732812 4.547937 29 1 3.788196 -0.457019 0.764349 30 1 -0.490222 -0.509235 1.002936 31 1 3.124378 -3.230942 -2.674903 32 1 3.041548 -1.788492 -3.675386 33 1 4.058781 -1.947720 -0.813576 34 1 1.179462 -2.589864 -1.423375 35 1 0.792472 -1.775488 -2.918767 36 1 3.919474 -0.661725 3.169647 37 1 -0.353547 -0.649644 3.419592 38 1 4.943267 -1.402320 -2.233534 39 8 -1.331447 1.697945 -2.272083 40 1 -2.063850 2.287822 -2.465034 41 8 -2.819949 -0.563958 -2.025398 42 1 -2.537592 -1.193117 -2.692814 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.48815 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. Point Number131 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:00:14 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.514040 -0.255115 -1.169052 2 6 0 1.626650 -0.439383 0.666558 3 6 0 2.863586 -0.496492 1.317073 4 6 0 0.481484 -0.521545 1.461419 5 6 0 2.947413 -0.612985 2.697380 6 6 0 0.562859 -0.615477 2.843053 7 6 0 1.796854 -0.659478 3.470017 8 8 0 -0.285366 -0.426156 -1.156423 9 14 0 -1.661139 0.379902 -1.342220 10 1 0 1.249086 1.047703 -1.615731 11 6 0 1.538626 -1.841830 -2.134440 12 6 0 3.356088 -0.035532 -1.571229 13 6 0 -2.416423 0.942957 0.267360 14 6 0 -3.399571 0.201015 0.927711 15 6 0 -1.932590 2.094810 0.894858 16 6 0 -3.877201 0.591814 2.172720 17 6 0 -2.405831 2.491396 2.137744 18 6 0 -3.378646 1.736598 2.779924 19 1 0 -3.795711 -0.692529 0.459146 20 1 0 -1.165991 2.688156 0.406724 21 1 0 -4.639427 0.004347 2.669493 22 1 0 -2.014357 3.385568 2.606567 23 1 0 -3.748435 2.042084 3.750854 24 1 0 3.343487 0.473861 -2.542688 25 1 0 3.898954 0.622940 -0.893978 26 6 0 2.940529 -2.156414 -2.650067 27 6 0 3.953680 -1.419924 -1.766103 28 1 0 1.863972 -0.734586 4.547981 29 1 0 3.787044 -0.451521 0.762515 30 1 0 -0.491022 -0.513818 1.005762 31 1 0 3.122240 -3.231247 -2.670306 32 1 0 3.040877 -1.791401 -3.674581 33 1 0 4.055161 -1.944308 -0.811575 34 1 0 1.173484 -2.589039 -1.426546 35 1 0 0.791641 -1.771901 -2.921655 36 1 0 3.921545 -0.657532 3.167441 37 1 0 -0.351156 -0.655613 3.422240 38 1 0 4.940314 -1.400798 -2.231795 39 8 0 -1.325656 1.696428 -2.272271 40 1 0 -2.055635 2.288960 -2.466199 41 8 0 -2.816601 -0.565178 -2.026339 42 1 0 -2.531301 -1.198517 -2.688554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848270 0.000000 3 C 2.839076 1.398728 0.000000 4 C 2.838403 1.396409 2.386602 0.000000 5 C 4.139073 2.428743 1.387748 2.759849 0.000000 6 C 4.139033 2.428948 2.763352 1.387213 2.389001 7 C 4.665239 2.817231 2.408246 2.404930 1.386692 8 O 1.807561 2.641825 4.004875 2.729515 5.033643 9 Si 3.242684 3.939032 5.321000 3.641954 6.208297 10 H 1.402518 2.750058 3.686798 3.538446 4.923934 11 C 1.857483 3.133719 3.934259 3.973777 5.180852 12 C 1.898185 2.856876 2.966029 4.206721 4.326833 13 C 4.352837 4.291464 5.572468 3.459538 6.090705 14 C 5.361720 5.073580 6.313893 3.983658 6.639167 15 C 4.654153 4.375208 5.467761 3.604728 5.864782 16 C 6.399235 5.798643 6.881478 4.554520 6.949976 17 C 5.817527 5.197573 6.112915 4.227508 6.213502 18 C 6.595431 5.852709 6.789115 4.662432 6.748806 19 H 5.570979 5.432228 6.717194 4.396383 7.105332 20 H 4.281178 4.200936 5.216149 3.758821 5.750194 21 H 7.257197 6.593358 7.640359 5.287697 7.611966 22 H 6.321349 5.625906 6.366122 4.775575 6.373055 23 H 7.561497 6.675485 7.489090 5.450314 7.279669 24 H 2.401074 3.752440 4.008696 5.021430 5.366230 25 H 2.556259 2.954178 2.685864 4.305443 3.915456 26 C 2.800574 3.959100 4.301100 5.062017 5.565735 27 C 2.768590 3.506332 3.398088 4.824948 4.646117 28 H 5.747765 3.899860 3.390380 3.388735 2.147872 29 H 2.989326 2.162557 1.078115 3.379362 2.115361 30 H 2.969347 2.145958 3.369066 1.073989 3.833307 31 H 3.701004 4.600647 4.842001 5.602430 5.974773 32 H 3.311960 4.761667 5.159925 5.877203 6.480686 33 H 3.072208 3.216729 2.836753 4.467877 3.913093 34 H 2.372653 3.034380 3.842218 3.618526 4.904934 35 H 2.427780 3.917667 4.887375 4.568470 6.128947 36 H 4.976263 3.401257 2.137539 3.842268 1.082532 37 H 4.971852 3.398861 3.845986 2.134498 3.377543 38 H 3.765816 4.506123 4.210111 5.856115 5.374856 39 O 3.617939 4.681294 5.936500 4.703785 6.949096 40 H 4.571377 5.551328 6.802251 5.455465 7.753343 41 O 4.425554 5.197114 6.591482 4.800388 7.452494 42 H 4.423084 5.396445 6.755937 5.172759 7.705027 6 7 8 9 10 6 C 0.000000 7 C 1.384833 0.000000 8 O 4.092815 5.078781 0.000000 9 Si 4.842877 6.016282 1.605304 0.000000 10 H 4.808100 5.392526 2.176641 2.998363 0.000000 11 C 5.218381 5.733635 2.507508 3.975198 2.949964 12 C 5.255887 5.313631 3.685762 5.039604 2.369564 13 C 4.235449 5.529603 2.905689 1.865002 4.122252 14 C 4.476164 5.848641 3.799373 2.864740 5.366190 15 C 4.167540 5.303423 3.643676 2.831804 4.185996 16 C 4.649842 5.953453 5.002073 4.160606 6.390541 17 C 4.354681 5.418997 4.884672 4.138009 5.434266 18 C 4.590392 5.744842 5.453505 4.667175 6.419678 19 H 4.968509 6.351631 3.873440 2.991893 5.725688 20 H 4.454056 5.419305 3.594144 2.938029 3.551621 21 H 5.241955 6.519756 5.812127 5.010498 7.357060 22 H 4.765116 5.624347 5.628387 4.975109 5.826103 23 H 5.145288 6.174750 6.493567 5.749700 7.400287 24 H 6.158308 6.311034 3.987522 5.147449 2.361156 25 H 5.160292 5.010776 4.321806 5.583424 2.779055 26 C 6.180790 6.403455 3.953627 5.414676 3.767916 27 C 5.778332 5.713766 4.396452 5.911450 3.664235 28 H 2.147990 1.082660 6.103687 6.954348 6.445617 29 H 3.840688 3.366700 4.501942 5.899480 3.787473 30 H 2.120528 3.365731 2.173712 2.771449 3.512627 31 H 6.617387 6.787798 4.666064 6.138805 4.788553 32 H 7.071274 7.339899 4.389636 5.680090 3.938259 33 H 5.226689 5.008270 4.611278 6.193515 4.180054 34 H 4.743130 5.299822 2.622837 4.105705 3.642444 35 H 5.884005 6.565165 2.467188 3.625051 3.140837 36 H 3.374577 2.146129 6.037171 7.251184 5.738344 37 H 1.082816 2.148545 4.584880 5.048606 5.553666 38 H 6.747809 6.552981 5.423476 6.895029 4.472120 39 O 5.922662 6.947966 2.613940 1.646446 2.735176 40 H 6.593969 7.666395 3.495886 2.250213 3.631143 41 O 5.927416 7.176544 2.680155 1.642037 4.393153 42 H 6.364938 7.546620 2.826339 2.249712 4.526343 11 12 13 14 15 11 C 0.000000 12 C 2.623564 0.000000 13 C 5.400564 6.136753 0.000000 14 C 6.159203 7.206913 1.397541 0.000000 15 C 6.059961 6.212090 1.398076 2.395741 0.000000 16 C 7.335219 8.168916 2.426432 1.389569 2.770097 17 C 7.251700 7.303531 2.428191 2.774445 1.387805 18 C 7.818931 8.211554 2.805124 2.406065 2.402679 19 H 6.041749 7.463397 2.148030 1.083929 3.380877 20 H 5.856043 5.637374 2.151447 3.383220 1.085361 21 H 8.040802 9.050612 3.404847 2.147027 3.853094 22 H 7.901046 7.615746 3.405862 3.857299 2.145387 23 H 8.813313 9.116759 3.888067 3.388418 3.384787 24 H 2.964221 1.096984 6.425961 7.588606 6.502399 25 H 3.631113 1.089475 6.429238 7.534258 6.274811 26 C 1.526489 2.415517 6.842106 7.652113 7.374734 27 C 2.479146 1.520405 7.091994 7.997148 7.354063 28 H 6.781341 6.337177 6.281691 6.456515 5.980357 29 H 3.921822 2.409383 6.377518 7.218069 6.262230 30 H 3.967866 4.655094 2.524796 2.996120 2.982509 31 H 2.173814 3.387514 7.531974 8.201229 8.162634 32 H 2.152053 2.757993 7.266205 8.162731 7.792162 33 H 2.844894 2.170069 7.168110 7.949878 7.421561 34 H 1.092138 3.362305 5.313355 5.851475 6.080712 35 H 1.087466 3.378612 5.275598 6.022978 6.077718 36 H 5.932184 4.812651 7.151354 7.704040 6.856451 37 H 5.987911 6.250031 4.095609 4.031045 4.056281 38 H 3.431541 2.193187 8.115451 9.061014 8.320580 39 O 4.554380 5.040821 2.864824 4.096007 3.249274 40 H 5.485635 5.957431 3.068263 4.205271 3.368908 41 O 4.539771 6.212064 2.774107 3.106979 4.048507 42 H 4.157547 6.104285 3.651922 3.973658 4.903601 16 17 18 19 20 16 C 0.000000 17 C 2.403032 0.000000 18 C 1.388447 1.388699 0.000000 19 H 2.143016 3.858347 3.385353 0.000000 20 H 3.855392 2.138305 3.381328 4.283364 0.000000 21 H 1.083000 3.384837 2.145334 2.466401 4.938392 22 H 3.385775 1.082862 2.147193 4.941206 2.458743 23 H 2.147177 2.146297 1.082945 4.279683 4.274298 24 H 8.624808 7.683199 8.666705 7.831961 5.825593 25 H 8.359078 7.241049 8.228077 7.922706 5.622332 26 C 8.791671 8.550371 9.196321 7.562215 7.048216 27 C 8.993559 8.425071 9.186566 8.095301 6.914372 28 H 6.353131 5.869193 6.059523 6.982289 6.168131 29 H 7.862434 6.993119 7.759182 7.592647 5.875093 30 H 3.748389 3.738876 4.068218 3.354354 3.326721 31 H 9.330748 9.296535 9.830870 8.006035 7.930723 32 H 9.366453 9.043898 9.763078 8.064375 7.377074 33 H 8.846485 8.373672 9.039327 8.050955 7.085507 34 H 6.970076 7.164250 7.558268 5.643179 6.056634 35 H 7.303279 7.348268 7.887259 5.799883 5.899367 36 H 7.960576 7.142249 7.692517 8.178761 6.685672 37 H 3.943395 3.971812 3.911641 4.543814 4.575815 38 H 10.055786 9.391906 10.206159 9.168476 7.808220 39 O 5.242948 4.609445 5.453536 4.389638 2.861124 40 H 5.264787 4.621678 5.438499 4.524907 3.033894 41 O 4.482812 5.181791 5.358566 2.674417 4.385030 42 H 5.352450 6.076541 6.263956 3.429689 5.152771 21 22 23 24 25 21 H 0.000000 22 H 4.281076 0.000000 23 H 2.472970 2.474140 0.000000 24 H 9.545376 7.981188 9.610585 0.000000 25 H 9.272807 7.406293 9.059304 1.746142 0.000000 26 C 9.509067 9.104760 10.165698 2.663127 3.424505 27 C 9.774689 8.822157 10.086867 2.135846 2.221911 28 H 6.809475 5.982156 6.312244 7.343493 5.966485 29 H 8.651578 7.195834 8.481254 3.460844 1.977615 30 H 4.499529 4.482002 4.967786 5.316998 4.916617 31 H 9.961225 9.900114 10.781720 3.713901 4.314323 32 H 10.122206 9.581712 10.766961 2.550326 3.781149 33 H 9.566137 8.770994 9.879433 3.057903 2.573316 34 H 7.569222 7.881894 8.513404 3.916126 4.246013 35 H 7.994529 8.064387 8.926429 3.420377 4.416121 36 H 8.600947 7.203900 8.152110 5.849767 4.258549 37 H 4.403572 4.445526 4.350524 7.106790 6.190951 38 H 10.852120 9.730699 11.096841 2.482108 2.640019 39 O 6.185891 5.208700 6.501336 4.834117 5.508958 40 H 6.186338 5.190107 6.448121 5.696574 6.380018 41 O 5.069309 6.141320 6.406410 6.268404 6.913215 42 H 5.882155 7.022775 7.310874 6.109930 6.919999 26 27 28 29 30 26 C 0.000000 27 C 1.533064 0.000000 28 H 7.415690 6.686121 0.000000 29 H 3.907551 2.712836 4.255359 0.000000 30 H 5.276244 5.315980 4.259349 4.285429 0.000000 31 H 1.090273 2.188554 7.740815 4.466889 5.826968 32 H 1.092215 2.147904 8.373319 4.694663 6.001012 33 H 2.160427 1.093801 5.915199 2.185877 5.100667 34 H 2.192400 3.035065 6.293706 4.023887 3.604614 35 H 2.199848 3.384920 7.617176 4.928381 4.318865 36 H 6.087071 4.992206 2.478999 2.417478 4.915716 37 H 7.068274 6.784886 2.486025 4.923463 2.424671 38 H 2.178313 1.091184 7.474830 3.346200 6.384977 39 O 5.760856 6.151361 7.911977 6.321653 4.040706 40 H 6.690053 7.096325 8.585096 7.216074 4.728435 41 O 6.005465 6.828983 8.072059 7.169291 3.821595 42 H 5.555175 6.554000 8.479451 7.238049 4.275455 31 32 33 34 35 31 H 0.000000 32 H 1.757369 0.000000 33 H 2.445697 3.041209 0.000000 34 H 2.399379 3.029364 3.016278 0.000000 35 H 2.761261 2.371991 3.890080 1.746101 0.000000 36 H 6.429789 6.991029 4.184043 5.690982 6.936512 37 H 7.471110 7.947375 6.245123 5.438141 6.541947 38 H 2.616913 2.417036 1.759524 4.031049 4.221980 39 O 6.650127 5.761774 6.658963 5.032512 4.115088 40 H 7.571310 6.639576 7.615784 5.941629 4.980462 41 O 6.541593 6.207284 7.113281 4.514038 3.908603 42 H 6.007898 5.689721 6.889175 4.153510 3.380095 36 37 38 39 40 36 H 0.000000 37 H 4.280292 0.000000 38 H 5.544554 7.779657 0.000000 39 O 7.916104 6.237724 6.989766 0.000000 40 H 8.726190 6.800696 7.912810 0.959985 0.000000 41 O 8.508025 5.981104 7.804499 2.719975 2.986410 42 H 8.730668 6.510727 7.488296 3.163476 3.526782 41 42 41 O 0.000000 42 H 0.959710 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791233 0.2097629 0.1529296 Leave Link 202 at Fri Mar 2 17:00:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2043.5637362256 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031248930 Hartrees. Nuclear repulsion after empirical dispersion term = 2043.5606113326 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 389.683 Ang**2 GePol: Cavity volume = 491.371 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150922547 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2043.5455190779 Hartrees. Leave Link 301 at Fri Mar 2 17:00:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44538 LenP2D= 96332. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 17:00:18 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:00:19 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000020 0.000021 -0.000007 Rot= 1.000000 0.000027 -0.000015 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45921838367 Leave Link 401 at Fri Mar 2 17:00:27 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2344 700. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-14 for 2047 1970. E= -1479.00303007419 DIIS: error= 1.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00303007419 IErMin= 1 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.79D-04 OVMax= 8.54D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00306582765 Delta-E= -0.000035753468 Rises=F Damp=F DIIS: error= 3.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00306582765 IErMin= 2 ErrMin= 3.00D-05 ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-01 0.109D+01 Coeff: -0.857D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.29D-04 DE=-3.58D-05 OVMax= 3.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 1.11D+00 E= -1479.00306734616 Delta-E= -0.000001518508 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00306734616 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 8.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.483D+00 0.572D+00 Coeff: -0.550D-01 0.483D+00 0.572D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=8.71D-05 DE=-1.52D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.21D-07 CP: 1.00D+00 1.13D+00 8.75D-01 E= -1479.00306766713 Delta-E= -0.000000320972 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00306766713 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.926D-03-0.733D-01 0.236D+00 0.839D+00 Coeff: -0.926D-03-0.733D-01 0.236D+00 0.839D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=2.93D-05 DE=-3.21D-07 OVMax= 6.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.13D+00 1.01D+00 9.12D-01 E= -1479.00306772370 Delta-E= -0.000000056564 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00306772370 IErMin= 5 ErrMin= 1.00D-06 ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.506D-01 0.540D-01 0.303D+00 0.692D+00 Coeff: 0.228D-02-0.506D-01 0.540D-01 0.303D+00 0.692D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.12D-05 DE=-5.66D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.74D-08 CP: 1.00D+00 1.13D+00 1.03D+00 9.58D-01 8.76D-01 E= -1479.00306772646 Delta-E= -0.000000002759 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00306772646 IErMin= 6 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.132D-01-0.424D-02 0.336D-01 0.296D+00 0.687D+00 Coeff: 0.106D-02-0.132D-01-0.424D-02 0.336D-01 0.296D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=4.06D-06 DE=-2.76D-09 OVMax= 4.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.13D+00 1.04D+00 9.71D-01 9.57D-01 CP: 8.45D-01 E= -1479.00306772683 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00306772683 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-04 0.259D-02-0.937D-02-0.310D-01 0.126D-01 0.242D+00 Coeff-Com: 0.783D+00 Coeff: 0.424D-04 0.259D-02-0.937D-02-0.310D-01 0.126D-01 0.242D+00 Coeff: 0.783D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.15D-06 DE=-3.77D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.61D-09 CP: 1.00D+00 1.13D+00 1.04D+00 9.72D-01 9.82D-01 CP: 9.36D-01 8.97D-01 E= -1479.00306772683 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00306772683 IErMin= 8 ErrMin= 4.99D-08 ErrMax= 4.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 3.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.209D-02-0.350D-02-0.154D-01-0.180D-01 0.422D-01 Coeff-Com: 0.314D+00 0.678D+00 Coeff: -0.642D-04 0.209D-02-0.350D-02-0.154D-01-0.180D-01 0.422D-01 Coeff: 0.314D+00 0.678D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=1.86D-07 DE= 2.27D-12 OVMax= 5.92D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00306773 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0036 KE= 1.473706175239D+03 PE=-7.566480173206D+03 EE= 2.570225411162D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 17:16:25 2018, MaxMem= 3087007744 cpu: 11440.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58788580D+02 Leave Link 801 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:16:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44538 LenP2D= 96332. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 17:16:48 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:16:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:21:33 2018, MaxMem= 3087007744 cpu: 3416.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.32606017D-01-2.36519390D-01 1.05792987D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001263419 0.000157321 0.000180087 2 6 -0.000163564 0.000006064 0.000069995 3 6 -0.000052373 0.000415528 -0.000125795 4 6 -0.000012508 -0.000429868 0.000244928 5 6 0.000211123 0.000320486 -0.000145516 6 6 0.000242797 -0.000528510 0.000231141 7 6 0.000363725 -0.000173224 0.000021950 8 8 -0.000085851 -0.000420233 0.000579938 9 14 0.000461617 0.000008251 0.000050208 10 1 -0.000048401 0.000011456 0.000019396 11 6 -0.000410987 0.000160318 -0.000152401 12 6 -0.000591596 0.000256253 -0.000191175 13 6 0.000113352 0.000182014 -0.000144831 14 6 0.000107132 0.000109661 -0.000250112 15 6 0.000125662 0.000118674 -0.000043233 16 6 0.000041120 0.000015820 -0.000250647 17 6 0.000045601 0.000028207 -0.000042403 18 6 -0.000003566 -0.000010783 -0.000165700 19 1 0.000012407 0.000011312 -0.000028317 20 1 0.000013660 0.000010643 0.000004674 21 1 0.000002647 -0.000001696 -0.000027135 22 1 0.000001728 -0.000001376 0.000004710 23 1 -0.000005849 -0.000005343 -0.000012627 24 1 -0.000065765 -0.000003805 -0.000025520 25 1 -0.000052434 0.000041759 -0.000039677 26 6 -0.000317838 -0.000038902 0.000226691 27 6 -0.000463675 0.000272408 0.000154724 28 1 0.000046988 -0.000021997 -0.000001050 29 1 -0.000021654 0.000068459 -0.000017457 30 1 -0.000003978 -0.000057163 0.000034939 31 1 -0.000026474 0.000000999 0.000055717 32 1 -0.000008495 -0.000036383 0.000013287 33 1 -0.000042281 0.000041994 0.000023431 34 1 -0.000067629 0.000016741 -0.000044348 35 1 -0.000002747 0.000043575 -0.000027570 36 1 0.000020219 0.000053451 -0.000027171 37 1 0.000038643 -0.000075719 0.000028198 38 1 -0.000034202 0.000018825 0.000019067 39 8 0.001112077 -0.000296436 -0.000037887 40 1 0.000109346 0.000004614 -0.000012956 41 8 0.000612356 -0.000238247 -0.000228946 42 1 0.000063083 -0.000035149 0.000079394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263419 RMS 0.000233924 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:21:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 300 Point Number: 131 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.514040 -0.255115 -1.169052 2 6 1.626650 -0.439383 0.666558 3 6 2.863586 -0.496492 1.317073 4 6 0.481484 -0.521545 1.461419 5 6 2.947413 -0.612985 2.697380 6 6 0.562859 -0.615477 2.843053 7 6 1.796854 -0.659478 3.470017 8 8 -0.285366 -0.426156 -1.156423 9 14 -1.661139 0.379902 -1.342220 10 1 1.249086 1.047703 -1.615731 11 6 1.538626 -1.841830 -2.134440 12 6 3.356088 -0.035532 -1.571229 13 6 -2.416423 0.942957 0.267360 14 6 -3.399571 0.201015 0.927711 15 6 -1.932590 2.094810 0.894858 16 6 -3.877201 0.591814 2.172720 17 6 -2.405831 2.491396 2.137744 18 6 -3.378646 1.736598 2.779924 19 1 -3.795711 -0.692529 0.459146 20 1 -1.165991 2.688156 0.406724 21 1 -4.639427 0.004347 2.669493 22 1 -2.014357 3.385568 2.606567 23 1 -3.748435 2.042084 3.750854 24 1 3.343487 0.473861 -2.542688 25 1 3.898954 0.622940 -0.893978 26 6 2.940529 -2.156414 -2.650067 27 6 3.953680 -1.419924 -1.766103 28 1 1.863972 -0.734586 4.547981 29 1 3.787044 -0.451521 0.762515 30 1 -0.491022 -0.513818 1.005762 31 1 3.122240 -3.231247 -2.670306 32 1 3.040877 -1.791401 -3.674581 33 1 4.055161 -1.944308 -0.811575 34 1 1.173484 -2.589039 -1.426546 35 1 0.791641 -1.771901 -2.921655 36 1 3.921545 -0.657532 3.167441 37 1 -0.351156 -0.655613 3.422240 38 1 4.940314 -1.400798 -2.231795 39 8 -1.325656 1.696428 -2.272271 40 1 -2.055635 2.288960 -2.466199 41 8 -2.816601 -0.565178 -2.026339 42 1 -2.531301 -1.198517 -2.688554 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 14.59965 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. Point Number132 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:21:34 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.510740 -0.254722 -1.168532 2 6 0 1.625609 -0.439347 0.667038 3 6 0 2.863289 -0.493522 1.316264 4 6 0 0.481428 -0.524618 1.463149 5 6 0 2.948977 -0.610669 2.696382 6 6 0 0.564606 -0.619266 2.844645 7 6 0 1.799410 -0.660705 3.470232 8 8 0 -0.285935 -0.428416 -1.153394 9 14 0 -1.659862 0.379886 -1.342092 10 1 0 1.245044 1.048485 -1.614084 11 6 0 1.535886 -1.840719 -2.135434 12 6 0 3.352037 -0.033781 -1.572556 13 6 0 -2.415724 0.944238 0.266320 14 6 0 -3.398939 0.201829 0.925973 15 6 0 -1.931779 2.095645 0.894526 16 6 0 -3.876953 0.591967 2.170986 17 6 0 -2.405506 2.491596 2.137427 18 6 0 -3.378651 1.736530 2.778803 19 1 0 -3.794805 -0.691517 0.456804 20 1 0 -1.164849 2.689087 0.407039 21 1 0 -4.639283 0.004226 2.667267 22 1 0 -2.014153 3.385464 2.606922 23 1 0 -3.748821 2.041597 3.749716 24 1 0 3.337982 0.473704 -2.545019 25 1 0 3.894781 0.626590 -0.897044 26 6 0 2.938365 -2.156658 -2.648494 27 6 0 3.950545 -1.418028 -1.765081 28 1 0 1.867892 -0.736461 4.548065 29 1 0 3.786014 -0.445668 0.760762 30 1 0 -0.491673 -0.518713 1.008586 31 1 0 3.120187 -3.231522 -2.665766 32 1 0 3.040149 -1.794266 -3.673780 33 1 0 4.051772 -1.940857 -0.809687 34 1 0 1.167702 -2.588291 -1.429574 35 1 0 0.790829 -1.768409 -2.924345 36 1 0 3.923750 -0.652948 3.165324 37 1 0 -0.348599 -0.662067 3.424912 38 1 0 4.937431 -1.399183 -2.230251 39 8 0 -1.319818 1.694848 -2.272484 40 1 0 -2.047387 2.289904 -2.467667 41 8 0 -2.813630 -0.566085 -2.027450 42 1 0 -2.525576 -1.203654 -2.684411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848405 0.000000 3 C 2.839124 1.398671 0.000000 4 C 2.838675 1.396500 2.386588 0.000000 5 C 4.139177 2.428763 1.387730 2.759903 0.000000 6 C 4.139282 2.429006 2.763277 1.387230 2.388992 7 C 4.665435 2.817286 2.408188 2.404990 1.386669 8 O 1.805116 2.639715 4.002632 2.728443 5.031764 9 Si 3.238143 3.937266 5.318702 3.643162 6.207405 10 H 1.402662 2.749908 3.685572 3.539368 4.923038 11 C 1.857665 3.134604 3.935880 3.974142 5.182306 12 C 1.898005 2.856715 2.965723 4.206759 4.326557 13 C 4.348957 4.290367 5.571131 3.461708 6.091219 14 C 5.357270 5.071906 6.312791 3.984160 6.640071 15 C 4.650954 4.374122 5.465741 3.607309 5.864521 16 C 6.395038 5.796866 6.880385 4.554479 6.950949 17 C 5.814518 5.196379 6.111091 4.229253 6.213450 18 C 6.591865 5.851206 6.787780 4.663040 6.749445 19 H 5.566087 5.430348 6.716256 4.396221 7.106395 20 H 4.278693 4.200161 5.213596 3.762113 5.749178 21 H 7.252806 6.591399 7.639473 5.286895 7.613188 22 H 6.319009 5.624962 6.364100 4.777539 6.372577 23 H 7.558125 6.674016 7.487892 5.450584 7.280421 24 H 2.400860 3.752758 4.008786 5.022146 5.366514 25 H 2.556182 2.954948 2.686514 4.306596 3.916384 26 C 2.801028 3.957934 4.300112 5.060208 5.563982 27 C 2.767995 3.504048 3.395810 4.822284 4.643234 28 H 5.747966 3.899916 3.390335 3.388785 2.147859 29 H 2.989232 2.162446 1.078097 3.379329 2.115297 30 H 2.969713 2.146121 3.369134 1.074052 3.833430 31 H 3.700455 4.597563 4.839339 5.598064 5.970831 32 H 3.314446 4.762293 5.159821 5.877678 6.479829 33 H 3.070612 3.212711 2.833185 4.463056 3.908718 34 H 2.373050 3.037009 3.847427 3.619056 4.909934 35 H 2.427426 3.919349 4.889089 4.570870 6.131113 36 H 4.976295 3.401251 2.137527 3.842323 1.082532 37 H 4.972203 3.398966 3.845911 2.134561 3.377485 38 H 3.765534 4.503747 4.207143 5.853378 5.370979 39 O 3.609929 4.676656 5.930131 4.703772 6.944613 40 H 4.563238 5.546719 6.795611 5.455983 7.748831 41 O 4.419826 5.194533 6.588861 4.800355 7.451457 42 H 4.414772 5.389686 6.749041 5.167729 7.699046 6 7 8 9 10 6 C 0.000000 7 C 1.384853 0.000000 8 O 4.091963 5.077454 0.000000 9 Si 4.845134 6.017296 1.605190 0.000000 10 H 4.808810 5.392488 2.176550 2.993240 0.000000 11 C 5.218862 5.734576 2.505601 3.971560 2.950237 12 C 5.255875 5.313510 3.683242 5.034220 2.369059 13 C 4.239654 5.532472 2.904439 1.864620 4.116796 14 C 4.479418 5.851500 3.796283 2.863601 5.360531 15 C 4.172007 5.305987 3.643304 2.832000 4.181133 16 C 4.652778 5.956368 4.998809 4.159590 6.385141 17 C 4.358805 5.421687 4.883498 4.137916 5.429818 18 C 4.593842 5.747793 5.451060 4.666529 6.414781 19 H 4.971064 6.354286 3.869642 2.990303 5.719814 20 H 4.458490 5.421355 3.595312 2.938861 3.547407 21 H 5.244108 6.522550 5.808293 5.009294 7.351582 22 H 4.769106 5.626727 5.627823 4.975312 5.822433 23 H 5.148301 6.177655 6.490997 5.749047 7.395629 24 H 6.159113 6.311682 3.985375 5.141428 2.361652 25 H 5.161633 5.012066 4.319391 5.577902 2.777273 26 C 6.178420 6.401086 3.951994 5.411510 3.769653 27 C 5.775134 5.710466 4.393320 5.906614 3.664181 28 H 2.148006 1.082660 6.102499 6.955949 6.445623 29 H 3.840595 3.366610 4.499451 5.895855 3.785356 30 H 2.120601 3.365846 2.173624 2.774497 3.514355 31 H 6.612073 6.782627 4.663297 6.135410 4.789640 32 H 7.070983 7.339026 4.390983 5.679244 3.942840 33 H 5.221213 5.002962 4.606660 6.188058 4.178629 34 H 4.744442 5.303088 2.618090 4.100347 3.642275 35 H 5.886676 6.567713 2.468050 3.622787 3.139743 36 H 3.374584 2.146124 6.035163 7.249846 5.736993 37 H 1.082814 2.148488 4.584693 5.052663 5.554923 38 H 6.744215 6.548895 5.420845 6.890442 4.472635 39 O 5.923781 6.946725 2.613336 1.646325 2.725764 40 H 6.595941 7.665676 3.495610 2.250614 3.620749 41 O 5.928964 7.177297 2.678090 1.641876 4.387544 42 H 6.360911 7.541878 2.821524 2.249196 4.520543 11 12 13 14 15 11 C 0.000000 12 C 2.623025 0.000000 13 C 5.398113 6.132295 0.000000 14 C 6.156031 7.202349 1.397507 0.000000 15 C 6.058079 6.208031 1.398064 2.395848 0.000000 16 C 7.332260 8.164800 2.426322 1.389519 2.770217 17 C 7.249887 7.300055 2.428057 2.774448 1.387803 18 C 7.816592 8.207952 2.804911 2.405971 2.402687 19 H 6.037933 7.458436 2.147986 1.083927 3.380938 20 H 5.854680 5.633388 2.151508 3.383327 1.085356 21 H 8.037566 9.046476 3.404759 2.146999 3.853210 22 H 7.899728 7.612835 3.405769 3.857298 2.145394 23 H 8.811102 9.113505 3.887853 3.388317 3.384772 24 H 2.961733 1.097006 6.421071 7.583390 6.498580 25 H 3.631199 1.089485 6.424701 7.530084 6.270299 26 C 1.526432 2.415652 6.839442 7.648575 7.372474 27 C 2.479195 1.520335 7.087755 7.992536 7.349908 28 H 6.782240 6.337069 6.285495 6.460607 5.983868 29 H 3.923926 2.408809 6.374783 7.215961 6.258540 30 H 3.967815 4.655272 2.528469 2.996365 2.986936 31 H 2.173843 3.387390 7.528639 8.196798 8.159458 32 H 2.152086 2.758936 7.265696 8.161126 7.792361 33 H 2.845578 2.169916 7.163104 7.944602 7.416237 34 H 1.092090 3.364118 5.309968 5.847015 6.078444 35 H 1.087529 3.375804 5.274540 6.021706 6.076782 36 H 5.933863 4.812248 7.151514 7.705005 6.855546 37 H 5.988151 6.250131 4.102428 4.036779 4.063777 38 H 3.431392 2.193253 8.111311 9.056492 8.316495 39 O 4.546874 5.030336 2.865301 4.096581 3.250397 40 H 5.478345 5.945966 3.069393 4.207558 3.369784 41 O 4.533722 6.205298 2.775029 3.107248 4.049742 42 H 4.147614 6.095175 3.651345 3.971526 4.903750 16 17 18 19 20 16 C 0.000000 17 C 2.403096 0.000000 18 C 1.388441 1.388704 0.000000 19 H 2.143013 3.858349 3.385303 0.000000 20 H 3.855506 2.138335 3.381353 4.283414 0.000000 21 H 1.082996 3.384892 2.145346 2.466445 4.938502 22 H 3.385807 1.082859 2.147180 4.941205 2.458809 23 H 2.147146 2.146269 1.082943 4.279639 4.274301 24 H 8.620323 7.680159 8.663196 7.825940 5.822203 25 H 8.355468 7.237394 8.224757 7.918336 5.617328 26 C 8.788111 8.547997 9.193321 7.558115 7.046552 27 C 8.989018 8.421052 9.182333 8.090430 6.910409 28 H 6.357552 5.873113 6.064007 6.986171 6.170898 29 H 7.860438 6.989824 7.756733 7.590893 5.870507 30 H 3.747653 3.741523 4.068714 3.353358 3.332417 31 H 9.325943 9.292902 9.826483 8.001199 7.928258 32 H 9.364919 9.043998 9.762343 8.061909 7.378045 33 H 8.841057 8.368306 9.033915 8.045721 7.080249 34 H 6.966105 7.162162 7.555385 5.637610 6.055135 35 H 7.302189 7.347499 7.886384 5.798268 5.898480 36 H 7.961751 7.141723 7.693118 8.180078 6.683650 37 H 3.948950 3.979204 3.918154 4.548282 4.583018 38 H 10.051315 9.387944 10.201987 9.163679 7.804298 39 O 5.244017 4.610948 5.454909 4.389682 2.862231 40 H 5.267581 4.623399 5.440950 4.527126 3.033506 41 O 4.483148 5.182873 5.359231 2.673940 4.386498 42 H 5.350267 6.076134 6.262518 3.426435 5.153841 21 22 23 24 25 21 H 0.000000 22 H 4.281088 0.000000 23 H 2.472954 2.474072 0.000000 24 H 9.540707 7.979109 9.607537 0.000000 25 H 9.269406 7.403017 9.056450 1.746202 0.000000 26 C 9.505129 9.102854 10.162722 2.662556 3.424731 27 C 9.770039 8.818479 10.082770 2.135927 2.221949 28 H 6.813908 5.985697 6.316837 7.344215 5.967864 29 H 8.650017 7.192205 8.479038 3.460371 1.977344 30 H 4.497484 4.484999 4.967696 5.317824 4.917735 31 H 9.955937 9.896827 10.777174 3.713584 4.314325 32 H 10.120135 9.582421 10.766256 2.550783 3.781694 33 H 9.560700 8.765749 9.874075 3.057936 2.573725 34 H 7.564809 7.880562 8.510765 3.915373 4.249236 35 H 7.993402 8.063823 8.925675 3.414520 4.413670 36 H 8.602643 7.202727 8.152941 5.849828 4.259213 37 H 4.407714 4.452604 4.356238 7.107808 6.192432 38 H 10.847520 9.727055 11.092789 2.482946 2.639757 39 O 6.186937 5.210459 6.502860 4.822921 5.497731 40 H 6.189491 5.191609 6.450767 5.683904 6.367325 41 O 5.069382 6.142581 6.407047 6.260300 6.906740 42 H 5.879387 7.022803 7.309308 6.100350 6.911256 26 27 28 29 30 26 C 0.000000 27 C 1.533135 0.000000 28 H 7.413052 6.682649 0.000000 29 H 3.907560 2.711538 4.255281 0.000000 30 H 5.274681 5.313690 4.259445 4.285482 0.000000 31 H 1.090270 2.188490 7.735175 4.466028 5.822863 32 H 1.092200 2.147909 8.372090 4.694699 6.002113 33 H 2.160429 1.093789 5.909772 2.184611 5.096224 34 H 2.192560 3.037483 6.296961 4.030380 3.602958 35 H 2.199714 3.383854 7.619836 4.929583 4.321400 36 H 6.085442 4.989485 2.479012 2.417407 4.915841 37 H 7.065706 6.781604 2.485928 4.923368 2.424799 38 H 2.178293 1.091183 7.470398 3.343817 6.382825 39 O 5.753921 6.142001 7.911551 6.312837 4.043648 40 H 6.682988 7.086436 8.585382 7.206572 4.732115 41 O 6.000088 6.822661 8.073603 7.165468 3.822466 42 H 5.546545 6.544561 8.475231 7.230486 4.271315 31 32 33 34 35 31 H 0.000000 32 H 1.757328 0.000000 33 H 2.445137 3.041036 0.000000 34 H 2.398774 3.028695 3.020148 0.000000 35 H 2.762874 2.371025 3.890407 1.746018 0.000000 36 H 6.426225 6.989758 4.180408 5.696880 6.938553 37 H 7.465316 7.947133 6.239423 5.438341 6.544873 38 H 2.617158 2.416516 1.759490 4.033103 4.220474 39 O 6.643601 5.757330 6.649217 5.024294 4.107785 40 H 7.564998 6.634619 7.605785 5.933904 4.973321 41 O 6.536221 6.203673 7.106805 4.505305 3.904117 42 H 5.998936 5.683746 6.878922 4.139099 3.372693 36 37 38 39 40 36 H 0.000000 37 H 4.280238 0.000000 38 H 5.540456 7.776010 0.000000 39 O 7.910556 6.241685 6.980542 0.000000 40 H 8.720404 6.806063 7.902747 0.959971 0.000000 41 O 8.506746 5.984467 7.798341 2.720906 2.989580 42 H 8.724476 6.508178 7.479369 3.166204 3.532788 41 42 41 O 0.000000 42 H 0.959722 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3790712 0.2099587 0.1530474 Leave Link 202 at Fri Mar 2 17:21:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2044.0017250969 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031264074 Hartrees. Nuclear repulsion after empirical dispersion term = 2043.9985986895 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-08 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 389.594 Ang**2 GePol: Cavity volume = 491.255 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150890149 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2043.9835096746 Hartrees. Leave Link 301 at Fri Mar 2 17:21:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44545 LenP2D= 96341. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 17:21:38 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:21:38 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000018 0.000022 -0.000009 Rot= 1.000000 0.000029 -0.000016 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45926060947 Leave Link 401 at Fri Mar 2 17:21:46 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1858 374. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-14 for 2038 1966. E= -1479.00310558528 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00310558528 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=9.47D-04 OVMax= 8.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00314221527 Delta-E= -0.000036629987 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00314221527 IErMin= 2 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-01 0.109D+01 Coeff: -0.889D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=1.31D-04 DE=-3.66D-05 OVMax= 3.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.11D+00 E= -1479.00314382681 Delta-E= -0.000001611539 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00314382681 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 8.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-01 0.461D+00 0.592D+00 Coeff: -0.532D-01 0.461D+00 0.592D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=8.21D-05 DE=-1.61D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 1.00D+00 1.13D+00 8.87D-01 E= -1479.00314410231 Delta-E= -0.000000275501 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00314410231 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 3.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03-0.810D-01 0.263D+00 0.819D+00 Coeff: -0.132D-03-0.810D-01 0.263D+00 0.819D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=2.97D-05 DE=-2.76D-07 OVMax= 6.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 1.13D+00 1.02D+00 8.90D-01 E= -1479.00314416245 Delta-E= -0.000000060146 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00314416245 IErMin= 5 ErrMin= 9.93D-07 ErrMax= 9.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.509D-01 0.624D-01 0.290D+00 0.696D+00 Coeff: 0.238D-02-0.509D-01 0.624D-01 0.290D+00 0.696D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.06D-05 DE=-6.01D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 1.00D+00 1.13D+00 1.05D+00 9.34D-01 8.77D-01 E= -1479.00314416506 Delta-E= -0.000000002607 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00314416506 IErMin= 6 ErrMin= 4.42D-07 ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.124D-01-0.408D-02 0.293D-01 0.298D+00 0.688D+00 Coeff: 0.102D-02-0.124D-01-0.408D-02 0.293D-01 0.298D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=3.69D-06 DE=-2.61D-09 OVMax= 4.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.13D+00 1.05D+00 9.46D-01 9.57D-01 CP: 8.49D-01 E= -1479.00314416555 Delta-E= -0.000000000493 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00314416555 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04 0.292D-02-0.107D-01-0.312D-01 0.133D-01 0.249D+00 Coeff-Com: 0.777D+00 Coeff: 0.206D-04 0.292D-02-0.107D-01-0.312D-01 0.133D-01 0.249D+00 Coeff: 0.777D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.07D-06 DE=-4.93D-10 OVMax= 1.39D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.41D-09 CP: 1.00D+00 1.13D+00 1.05D+00 9.48D-01 9.81D-01 CP: 9.39D-01 8.91D-01 E= -1479.00314416546 Delta-E= 0.000000000092 Rises=F Damp=F DIIS: error= 4.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00314416555 IErMin= 8 ErrMin= 4.54D-08 ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.212D-02-0.406D-02-0.150D-01-0.167D-01 0.475D-01 Coeff-Com: 0.311D+00 0.676D+00 Coeff: -0.665D-04 0.212D-02-0.406D-02-0.150D-01-0.167D-01 0.475D-01 Coeff: 0.311D+00 0.676D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.26D-09 MaxDP=1.70D-07 DE= 9.23D-11 OVMax= 5.37D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00314417 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473710274395D+03 PE=-7.567356468004D+03 EE= 2.570659539769D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 17:37:48 2018, MaxMem= 3087007744 cpu: 11477.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:37:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59215982D+02 Leave Link 801 at Fri Mar 2 17:37:48 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:37:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:37:48 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:37:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:37:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44545 LenP2D= 96341. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 17:38:10 2018, MaxMem= 3087007744 cpu: 260.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:38:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 17:42:56 2018, MaxMem= 3087007744 cpu: 3421.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.21954604D-01-2.31087212D-01 1.08436262D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001130305 0.000116812 0.000194720 2 6 -0.000135316 0.000004439 0.000075366 3 6 -0.000030968 0.000412612 -0.000107265 4 6 0.000007938 -0.000426437 0.000231327 5 6 0.000212804 0.000325323 -0.000123906 6 6 0.000245467 -0.000526438 0.000218967 7 6 0.000357359 -0.000168607 0.000024739 8 8 -0.000115441 -0.000414263 0.000547301 9 14 0.000388581 -0.000003135 0.000030562 10 1 -0.000045821 0.000008557 0.000018381 11 6 -0.000368442 0.000138792 -0.000124141 12 6 -0.000537278 0.000238346 -0.000179396 13 6 0.000082087 0.000175454 -0.000144440 14 6 0.000072857 0.000116461 -0.000237287 15 6 0.000102267 0.000113285 -0.000051394 16 6 0.000026663 0.000026773 -0.000230681 17 6 0.000043671 0.000027100 -0.000043529 18 6 0.000002678 -0.000006583 -0.000149224 19 1 0.000008157 0.000012074 -0.000026726 20 1 0.000011231 0.000009857 0.000002955 21 1 0.000001580 -0.000000197 -0.000024699 22 1 0.000002587 -0.000001542 0.000003967 23 1 -0.000003672 -0.000004988 -0.000010588 24 1 -0.000060849 -0.000003291 -0.000023416 25 1 -0.000047622 0.000038357 -0.000037616 26 6 -0.000285048 -0.000033650 0.000208463 27 6 -0.000413411 0.000257010 0.000129323 28 1 0.000045285 -0.000021442 -0.000000877 29 1 -0.000020531 0.000067300 -0.000014537 30 1 -0.000000964 -0.000056523 0.000032578 31 1 -0.000023213 0.000000971 0.000050869 32 1 -0.000008436 -0.000032810 0.000011568 33 1 -0.000036370 0.000039235 0.000020824 34 1 -0.000060410 0.000014058 -0.000038669 35 1 -0.000002722 0.000038980 -0.000023414 36 1 0.000018841 0.000053995 -0.000024527 37 1 0.000039655 -0.000075671 0.000025487 38 1 -0.000030548 0.000018485 0.000015210 39 8 0.001036993 -0.000287130 -0.000038843 40 1 0.000101116 0.000002072 -0.000015536 41 8 0.000499959 -0.000170700 -0.000248895 42 1 0.000049592 -0.000022938 0.000076996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130305 RMS 0.000215636 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 17:42:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 300 Point Number: 132 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.510740 -0.254722 -1.168532 2 6 1.625609 -0.439347 0.667038 3 6 2.863289 -0.493522 1.316264 4 6 0.481428 -0.524618 1.463149 5 6 2.948977 -0.610669 2.696382 6 6 0.564606 -0.619266 2.844645 7 6 1.799410 -0.660705 3.470232 8 8 -0.285935 -0.428416 -1.153394 9 14 -1.659862 0.379886 -1.342092 10 1 1.245044 1.048485 -1.614084 11 6 1.535886 -1.840719 -2.135434 12 6 3.352037 -0.033781 -1.572556 13 6 -2.415724 0.944238 0.266320 14 6 -3.398939 0.201829 0.925973 15 6 -1.931779 2.095645 0.894526 16 6 -3.876953 0.591967 2.170986 17 6 -2.405506 2.491596 2.137427 18 6 -3.378651 1.736530 2.778803 19 1 -3.794805 -0.691517 0.456804 20 1 -1.164849 2.689087 0.407039 21 1 -4.639283 0.004226 2.667267 22 1 -2.014153 3.385464 2.606922 23 1 -3.748821 2.041597 3.749716 24 1 3.337982 0.473704 -2.545019 25 1 3.894781 0.626590 -0.897044 26 6 2.938365 -2.156658 -2.648494 27 6 3.950545 -1.418028 -1.765081 28 1 1.867892 -0.736461 4.548065 29 1 3.786014 -0.445668 0.760762 30 1 -0.491673 -0.518713 1.008586 31 1 3.120187 -3.231522 -2.665766 32 1 3.040149 -1.794266 -3.673780 33 1 4.051772 -1.940857 -0.809687 34 1 1.167702 -2.588291 -1.429574 35 1 0.790829 -1.768409 -2.924345 36 1 3.923750 -0.652948 3.165324 37 1 -0.348599 -0.662067 3.424912 38 1 4.937431 -1.399183 -2.230251 39 8 -1.319818 1.694848 -2.272484 40 1 -2.047387 2.289904 -2.467667 41 8 -2.813630 -0.566085 -2.027450 42 1 -2.525576 -1.203654 -2.684411 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 14.71114 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. Point Number133 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 17:42:57 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.507562 -0.254415 -1.167936 2 6 0 1.624694 -0.439322 0.667584 3 6 0 2.863122 -0.490355 1.315526 4 6 0 0.481507 -0.527899 1.464915 5 6 0 2.950676 -0.608146 2.695456 6 6 0 0.566502 -0.623323 2.846264 7 6 0 1.802108 -0.661988 3.470490 8 8 0 -0.286695 -0.430803 -1.150322 9 14 0 -1.658718 0.379830 -1.342014 10 1 0 1.240928 1.049099 -1.612419 11 6 0 1.533250 -1.839700 -2.136290 12 6 0 3.348073 -0.032030 -1.573896 13 6 0 -2.415196 0.945557 0.265210 14 6 0 -3.398508 0.202749 0.924203 15 6 0 -1.931071 2.096496 0.894111 16 6 0 -3.876796 0.592216 2.169268 17 6 0 -2.405170 2.491802 2.137076 18 6 0 -3.378617 1.736492 2.777714 19 1 0 -3.794197 -0.690359 0.454433 20 1 0 -1.163823 2.690014 0.407228 21 1 0 -4.639233 0.004233 2.665089 22 1 0 -2.013859 3.385337 2.607233 23 1 0 -3.749057 2.041116 3.748662 24 1 0 3.332491 0.473579 -2.547336 25 1 0 3.890721 0.630228 -0.900145 26 6 0 2.936277 -2.156885 -2.646938 27 6 0 3.947545 -1.416100 -1.764164 28 1 0 1.871950 -0.738422 4.548188 29 1 0 3.785101 -0.439480 0.759087 30 1 0 -0.492173 -0.523922 1.011405 31 1 0 3.118251 -3.231762 -2.661312 32 1 0 3.039364 -1.797064 -3.672985 33 1 0 4.048639 -1.937375 -0.807918 34 1 0 1.162177 -2.587639 -1.432411 35 1 0 0.790034 -1.765082 -2.926803 36 1 0 3.926083 -0.647977 3.163294 37 1 0 -0.345876 -0.668997 3.427606 38 1 0 4.934633 -1.397467 -2.228910 39 8 0 -1.313965 1.693210 -2.272721 40 1 0 -2.039159 2.290632 -2.469445 41 8 0 -2.811048 -0.566670 -2.028724 42 1 0 -2.520476 -1.208364 -2.680550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848524 0.000000 3 C 2.839153 1.398620 0.000000 4 C 2.838923 1.396588 2.386591 0.000000 5 C 4.139263 2.428785 1.387713 2.759976 0.000000 6 C 4.139503 2.429048 2.763204 1.387247 2.388987 7 C 4.665605 2.817329 2.408128 2.405057 1.386646 8 O 1.802993 2.637851 4.000662 2.727457 5.030112 9 Si 3.233868 3.935769 5.316650 3.644637 6.206752 10 H 1.402785 2.749742 3.684330 3.540286 4.922142 11 C 1.857821 3.135463 3.937553 3.974376 5.183782 12 C 1.897824 2.856598 2.965468 4.206835 4.326338 13 C 4.345328 4.289580 5.570067 3.464282 6.092017 14 C 5.353090 5.070568 6.312015 3.985064 6.641313 15 C 4.647905 4.373231 5.463851 3.610235 5.864417 16 C 6.391011 5.795301 6.879485 4.554731 6.952130 17 C 5.811565 5.195257 6.109264 4.231229 6.213417 18 C 6.588369 5.849780 6.786467 4.663846 6.750114 19 H 5.561545 5.428889 6.715756 4.396489 7.107902 20 H 4.276342 4.199565 5.211145 3.765736 5.748299 21 H 7.248591 6.589654 7.638799 5.286356 7.614634 22 H 6.316653 5.623995 6.361952 4.779661 6.371993 23 H 7.554763 6.672542 7.486615 5.450964 7.281089 24 H 2.400642 3.753088 4.008888 5.022870 5.366822 25 H 2.556120 2.955773 2.687167 4.307843 3.917346 26 C 2.801440 3.956808 4.299279 5.058343 5.562371 27 C 2.767402 3.501875 3.393739 4.819675 4.640554 28 H 5.748140 3.899960 3.390290 3.388839 2.147846 29 H 2.989122 2.162345 1.078081 3.379312 2.115239 30 H 2.970034 2.146274 3.369216 1.074122 3.833579 31 H 3.699876 4.594560 4.836904 5.593661 5.967110 32 H 3.316844 4.762908 5.159825 5.878046 6.479076 33 H 3.069045 3.208860 2.829900 4.458343 3.904612 34 H 2.373431 3.039600 3.852658 3.619439 4.914917 35 H 2.427051 3.920958 4.890805 4.573073 6.133243 36 H 4.976313 3.401250 2.137517 3.842398 1.082533 37 H 4.972536 3.399061 3.845837 2.134626 3.377426 38 H 3.765242 4.501491 4.204407 5.850711 5.367354 39 O 3.602056 4.672130 5.923810 4.703931 6.940187 40 H 4.555263 5.542329 6.789127 5.456836 7.744519 41 O 4.414618 5.192503 6.586807 4.800826 7.450977 42 H 4.407166 5.383666 6.742943 5.163314 7.693842 6 7 8 9 10 6 C 0.000000 7 C 1.384873 0.000000 8 O 4.091174 5.076263 0.000000 9 Si 4.847637 6.018545 1.605091 0.000000 10 H 4.809542 5.392467 2.176528 2.988141 0.000000 11 C 5.219197 5.735440 2.503862 3.968104 2.950432 12 C 5.255909 5.313444 3.681028 5.029050 2.368624 13 C 4.244260 5.535672 2.903208 1.864263 4.111381 14 C 4.483082 5.854721 3.793207 2.862510 5.354916 15 C 4.176863 5.308821 3.642927 2.832203 4.176279 16 C 4.656045 5.959543 4.995505 4.158615 6.379733 17 C 4.363231 5.424534 4.882269 4.137836 5.425323 18 C 4.597542 5.750874 5.448543 4.665913 6.409834 19 H 4.974038 6.357361 3.865900 2.988779 5.714024 20 H 4.463308 5.423673 3.596500 2.939680 3.543219 21 H 5.246554 6.525595 5.804412 5.008135 7.346095 22 H 4.773338 5.629179 5.627188 4.975515 5.818686 23 H 5.151467 6.180581 6.488327 5.748423 7.390889 24 H 6.159935 6.312354 3.983473 5.135538 2.362187 25 H 5.163081 5.013440 4.317312 5.572631 2.775642 26 C 6.175995 6.398749 3.950540 5.408487 3.771309 27 C 5.772000 5.707292 4.390490 5.902013 3.664151 28 H 2.148020 1.082660 6.101426 6.957771 6.445657 29 H 3.840506 3.366524 4.497271 5.892458 3.783216 30 H 2.120702 3.365989 2.173467 2.777801 3.516033 31 H 6.606722 6.777534 4.660699 6.132175 4.790646 32 H 7.070595 7.338149 4.392398 5.678403 3.947271 33 H 5.215846 4.997829 4.602404 6.182930 4.177259 34 H 4.745569 5.306231 2.613569 4.095301 3.642041 35 H 5.889132 6.570119 2.468913 3.620579 3.138555 36 H 3.374596 2.146122 6.033403 7.248737 5.735639 37 H 1.082811 2.148423 4.584502 5.056962 5.556226 38 H 6.740716 6.544983 5.418492 6.886047 4.473165 39 O 5.925073 6.945599 2.612756 1.646219 2.716313 40 H 6.598285 7.665254 3.495343 2.251000 3.610383 41 O 5.930983 7.178554 2.676267 1.641736 4.382068 42 H 6.357466 7.537808 2.817087 2.248703 4.514997 11 12 13 14 15 11 C 0.000000 12 C 2.622506 0.000000 13 C 5.395840 6.128071 0.000000 14 C 6.153085 7.198053 1.397476 0.000000 15 C 6.056277 6.204114 1.398053 2.395946 0.000000 16 C 7.329437 8.160863 2.426224 1.389472 2.770330 17 C 7.248084 7.296632 2.427933 2.774445 1.387804 18 C 7.814283 8.204421 2.804716 2.405882 2.402697 19 H 6.034445 7.453827 2.147946 1.083926 3.380994 20 H 5.853374 5.629527 2.151565 3.383425 1.085351 21 H 8.034480 9.042530 3.404681 2.146973 3.853320 22 H 7.898355 7.609898 3.405682 3.857293 2.145403 23 H 8.808869 9.110258 3.887656 3.388222 3.384761 24 H 2.959305 1.097027 6.416314 7.578343 6.494805 25 H 3.631290 1.089492 6.420442 7.526211 6.265984 26 C 1.526386 2.415782 6.836960 7.645288 7.370302 27 C 2.479261 1.520269 7.083802 7.988272 7.345943 28 H 6.783051 6.337022 6.289619 6.465045 5.987655 29 H 3.926151 2.408281 6.372278 7.214150 6.254920 30 H 3.967568 4.655451 2.532626 2.997072 2.991785 31 H 2.173870 3.387267 7.525527 8.192676 8.156410 32 H 2.152121 2.759859 7.265230 8.159631 7.792521 33 H 2.846278 2.169760 7.158496 7.939797 7.411204 34 H 1.092041 3.365902 5.306881 5.842923 6.076348 35 H 1.087588 3.373038 5.273520 6.020506 6.075820 36 H 5.935609 4.811909 7.151927 7.706290 6.854749 37 H 5.988205 6.250280 4.109698 4.042961 4.071780 38 H 3.431262 2.193316 8.107428 9.052296 8.312576 39 O 4.539460 5.019901 2.865796 4.097208 3.251505 40 H 5.471082 5.934562 3.070663 4.209980 3.370887 41 O 4.528256 6.198989 2.775907 3.107554 4.050898 42 H 4.138538 6.086732 3.650748 3.969436 4.903845 16 17 18 19 20 16 C 0.000000 17 C 2.403154 0.000000 18 C 1.388437 1.388708 0.000000 19 H 2.143008 3.858347 3.385255 0.000000 20 H 3.855614 2.138365 3.381379 4.283459 0.000000 21 H 1.082993 3.384943 2.145358 2.466484 4.938606 22 H 3.385834 1.082855 2.147166 4.941200 2.458873 23 H 2.147117 2.146244 1.082941 4.279596 4.274306 24 H 8.615930 7.677089 8.659681 7.820170 5.818837 25 H 8.352069 7.233838 8.221541 7.914342 5.612518 26 C 8.784723 8.545651 9.190382 7.554369 7.044940 27 C 8.984738 8.417146 9.178242 8.086003 6.906605 28 H 6.362227 5.877207 6.068626 6.990448 6.173948 29 H 7.858605 6.986467 7.754261 7.589567 5.865951 30 H 3.747277 3.744501 4.069506 3.352803 3.338492 31 H 9.321373 9.289343 9.822212 7.996783 7.925876 32 H 9.363431 9.044011 9.761558 8.059648 7.378941 33 H 8.836005 8.363148 9.028742 8.041061 7.075243 34 H 6.962386 7.160163 7.552620 5.632539 6.053773 35 H 7.301102 7.346650 7.885442 5.796806 5.897559 36 H 7.963108 7.141155 7.693699 8.181837 6.681708 37 H 3.954930 3.987081 3.925080 4.553146 4.590716 38 H 10.047093 9.384080 10.197946 9.159302 7.800505 39 O 5.245146 4.612461 5.456332 4.389797 2.863266 40 H 5.270597 4.625416 5.443703 4.529407 3.033310 41 O 4.483522 5.183906 5.359900 2.673565 4.387846 42 H 5.348124 6.075693 6.261088 3.423275 5.154826 21 22 23 24 25 21 H 0.000000 22 H 4.281099 0.000000 23 H 2.472941 2.474006 0.000000 24 H 9.536144 7.976927 9.604431 0.000000 25 H 9.266223 7.399756 9.053631 1.746252 0.000000 26 C 9.501390 9.100900 10.159755 2.662000 3.424945 27 C 9.765673 8.814830 10.078753 2.136009 2.221984 28 H 6.818585 5.989341 6.321455 7.344971 5.969337 29 H 8.648649 7.188380 8.476701 3.459908 1.976988 30 H 4.495745 4.488263 4.967826 5.318618 4.918928 31 H 9.950918 9.893539 10.772694 3.713278 4.314323 32 H 10.118137 9.582978 10.765460 2.551240 3.782221 33 H 9.555665 8.760616 9.868884 3.057964 2.574108 34 H 7.560665 7.879237 8.508179 3.914636 4.252403 35 H 7.992288 8.063138 8.924815 3.408766 4.411249 36 H 8.604547 7.201371 8.153628 5.849918 4.259883 37 H 4.412208 4.460136 4.362274 7.108853 6.194043 38 H 10.843196 9.723427 11.088809 2.483761 2.639491 39 O 6.188055 5.212207 6.504443 4.811701 5.486589 40 H 6.192855 5.193426 6.453749 5.671187 6.354771 41 O 5.069524 6.143774 6.407698 6.252531 6.900722 42 H 5.876681 7.022777 7.307756 6.091297 6.903167 26 27 28 29 30 26 C 0.000000 27 C 1.533205 0.000000 28 H 7.410444 6.679306 0.000000 29 H 3.907812 2.710529 4.255209 0.000000 30 H 5.272980 5.311389 4.259568 4.285542 0.000000 31 H 1.090266 2.188432 7.729612 4.465496 5.818626 32 H 1.092186 2.147912 8.370858 4.694936 6.003012 33 H 2.160447 1.093780 5.904518 2.183723 5.091832 34 H 2.192728 3.039875 6.300076 4.036952 3.601116 35 H 2.199589 3.382809 7.622340 4.930865 4.323658 36 H 6.084022 4.987015 2.479027 2.417346 4.915994 37 H 7.063032 6.778355 2.485815 4.923276 2.424969 38 H 2.178277 1.091183 7.466152 3.341749 6.380670 39 O 5.746984 6.132693 7.911239 6.304023 4.046790 40 H 6.675843 7.076574 8.585984 7.197148 4.736159 41 O 5.995225 6.816898 8.075626 7.162210 3.823793 42 H 5.538680 6.535917 8.471653 7.223752 4.267670 31 32 33 34 35 31 H 0.000000 32 H 1.757288 0.000000 33 H 2.444612 3.040877 0.000000 34 H 2.398191 3.028037 3.023987 0.000000 35 H 2.764458 2.370083 3.890741 1.745937 0.000000 36 H 6.422973 6.988662 4.177092 5.702804 6.940606 37 H 7.459414 7.946746 6.233795 5.438306 6.547534 38 H 2.617413 2.416005 1.759461 4.035139 4.218993 39 O 6.637084 5.752757 6.639602 5.016280 4.100539 40 H 7.558606 6.629416 7.595920 5.926341 4.966118 41 O 6.531422 6.200385 7.101021 4.497379 3.900068 42 H 5.990806 5.678319 6.869606 4.125795 3.366015 36 37 38 39 40 36 H 0.000000 37 H 4.280179 0.000000 38 H 5.536675 7.772426 0.000000 39 O 7.905032 6.245875 6.971312 0.000000 40 H 8.714774 6.811888 7.892636 0.959958 0.000000 41 O 8.506033 5.988245 7.792681 2.721736 2.992360 42 H 8.719099 6.506103 7.471171 3.168773 3.538249 41 42 41 O 0.000000 42 H 0.959729 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789983 0.2101436 0.1531560 Leave Link 202 at Fri Mar 2 17:42:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2044.3952752860 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031278947 Hartrees. Nuclear repulsion after empirical dispersion term = 2044.3921473913 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.00% GePol: Cavity surface area = 389.511 Ang**2 GePol: Cavity volume = 491.145 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150862468 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2044.3770611445 Hartrees. Leave Link 301 at Fri Mar 2 17:42:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44552 LenP2D= 96355. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 17:43:00 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 17:43:01 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 0.000023 -0.000012 Rot= 1.000000 0.000032 -0.000017 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45930089112 Leave Link 401 at Fri Mar 2 17:43:09 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 6.90D-15 for 3424 2703. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2888. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-14 for 2035 1963. E= -1479.00317599051 DIIS: error= 2.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00317599051 IErMin= 1 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.07D-04 OVMax= 9.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1479.00321317198 Delta-E= -0.000037181470 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00321317198 IErMin= 2 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-07 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-01 0.109D+01 Coeff: -0.911D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.28D-04 DE=-3.72D-05 OVMax= 3.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.11D+00 E= -1479.00321486228 Delta-E= -0.000001690301 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00321486228 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 8.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.435D+00 0.616D+00 Coeff: -0.509D-01 0.435D+00 0.616D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.38D-07 MaxDP=7.71D-05 DE=-1.69D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 1.00D+00 1.13D+00 9.00D-01 E= -1479.00321509714 Delta-E= -0.000000234862 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00321509714 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.874D-01 0.292D+00 0.795D+00 Coeff: 0.499D-03-0.874D-01 0.292D+00 0.795D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=3.01D-05 DE=-2.35D-07 OVMax= 5.96D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.13D+00 1.04D+00 8.66D-01 E= -1479.00321516066 Delta-E= -0.000000063523 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00321516066 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 6.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.510D-01 0.709D-01 0.277D+00 0.701D+00 Coeff: 0.244D-02-0.510D-01 0.709D-01 0.277D+00 0.701D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=9.91D-06 DE=-6.35D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.13D+00 1.06D+00 9.09D-01 8.76D-01 E= -1479.00321516315 Delta-E= -0.000000002487 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00321516315 IErMin= 6 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 2.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-03-0.117D-01-0.411D-02 0.255D-01 0.299D+00 0.690D+00 Coeff: 0.983D-03-0.117D-01-0.411D-02 0.255D-01 0.299D+00 0.690D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=3.27D-06 DE=-2.49D-09 OVMax= 3.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.41D-08 CP: 1.00D+00 1.13D+00 1.06D+00 9.21D-01 9.55D-01 CP: 8.58D-01 E= -1479.00321516351 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00321516351 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-05 0.321D-02-0.121D-01-0.310D-01 0.142D-01 0.257D+00 Coeff-Com: 0.769D+00 Coeff: 0.401D-05 0.321D-02-0.121D-01-0.310D-01 0.142D-01 0.257D+00 Coeff: 0.769D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=9.92D-07 DE=-3.53D-10 OVMax= 1.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 1.13D+00 1.06D+00 9.22D-01 9.78D-01 CP: 9.46D-01 8.84D-01 E= -1479.00321516369 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00321516369 IErMin= 8 ErrMin= 4.07D-08 ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04 0.214D-02-0.465D-02-0.145D-01-0.154D-01 0.527D-01 Coeff-Com: 0.306D+00 0.674D+00 Coeff: -0.674D-04 0.214D-02-0.465D-02-0.145D-01-0.154D-01 0.527D-01 Coeff: 0.306D+00 0.674D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=1.50D-07 DE=-1.81D-10 OVMax= 4.82D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00321516 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0036 KE= 1.473713953815D+03 PE=-7.568144177829D+03 EE= 2.571049947705D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 17:59:14 2018, MaxMem= 3087007744 cpu: 11506.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 17:59:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59602227D+02 Leave Link 801 at Fri Mar 2 17:59:14 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 17:59:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 17:59:15 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 17:59:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 17:59:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44552 LenP2D= 96355. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 17:59:37 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 17:59:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:04:21 2018, MaxMem= 3087007744 cpu: 3409.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12706178D-01-2.26183225D-01 1.10763960D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001012789 0.000080811 0.000204725 2 6 -0.000111248 0.000002487 0.000079382 3 6 -0.000013285 0.000407640 -0.000091789 4 6 0.000025569 -0.000422660 0.000218454 5 6 0.000212933 0.000328275 -0.000105421 6 6 0.000247289 -0.000522713 0.000207847 7 6 0.000350952 -0.000163311 0.000026428 8 8 -0.000137952 -0.000404058 0.000514422 9 14 0.000324649 -0.000012181 0.000014696 10 1 -0.000043118 0.000006052 0.000017364 11 6 -0.000328223 0.000117670 -0.000097023 12 6 -0.000488159 0.000221455 -0.000167786 13 6 0.000055410 0.000166977 -0.000142193 14 6 0.000042533 0.000121087 -0.000223996 15 6 0.000082634 0.000106300 -0.000057753 16 6 0.000012826 0.000037268 -0.000212202 17 6 0.000042046 0.000025998 -0.000044893 18 6 0.000007125 -0.000001410 -0.000134943 19 1 0.000004392 0.000012618 -0.000025042 20 1 0.000009201 0.000008898 0.000001522 21 1 0.000000474 0.000001310 -0.000022488 22 1 0.000003344 -0.000001661 0.000003189 23 1 -0.000001896 -0.000004434 -0.000008996 24 1 -0.000056334 -0.000002808 -0.000021478 25 1 -0.000043417 0.000035256 -0.000035516 26 6 -0.000253965 -0.000028721 0.000192157 27 6 -0.000367002 0.000242928 0.000106921 28 1 0.000043729 -0.000020745 -0.000000782 29 1 -0.000019733 0.000065932 -0.000012002 30 1 0.000001739 -0.000055855 0.000030467 31 1 -0.000019996 0.000000845 0.000046296 32 1 -0.000008357 -0.000029290 0.000009835 33 1 -0.000030961 0.000036686 0.000018419 34 1 -0.000053640 0.000011049 -0.000032654 35 1 -0.000003241 0.000034164 -0.000019839 36 1 0.000017397 0.000054263 -0.000022292 37 1 0.000040196 -0.000074983 0.000022780 38 1 -0.000027187 0.000018220 0.000011790 39 8 0.000964386 -0.000277217 -0.000039253 40 1 0.000093180 -0.000000299 -0.000017711 41 8 0.000400083 -0.000107263 -0.000260356 42 1 0.000038415 -0.000014579 0.000069715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012789 RMS 0.000199466 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:04:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 300 Point Number: 133 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.507562 -0.254415 -1.167936 2 6 1.624694 -0.439322 0.667584 3 6 2.863122 -0.490355 1.315526 4 6 0.481507 -0.527899 1.464915 5 6 2.950676 -0.608146 2.695456 6 6 0.566502 -0.623323 2.846264 7 6 1.802108 -0.661988 3.470490 8 8 -0.286695 -0.430803 -1.150322 9 14 -1.658718 0.379830 -1.342014 10 1 1.240928 1.049099 -1.612419 11 6 1.533250 -1.839700 -2.136290 12 6 3.348073 -0.032030 -1.573896 13 6 -2.415196 0.945557 0.265210 14 6 -3.398508 0.202749 0.924203 15 6 -1.931071 2.096496 0.894111 16 6 -3.876796 0.592216 2.169268 17 6 -2.405170 2.491802 2.137076 18 6 -3.378617 1.736492 2.777714 19 1 -3.794197 -0.690359 0.454433 20 1 -1.163823 2.690014 0.407228 21 1 -4.639233 0.004233 2.665089 22 1 -2.013859 3.385337 2.607233 23 1 -3.749057 2.041116 3.748662 24 1 3.332491 0.473579 -2.547336 25 1 3.890721 0.630228 -0.900145 26 6 2.936277 -2.156885 -2.646938 27 6 3.947545 -1.416100 -1.764164 28 1 1.871950 -0.738422 4.548188 29 1 3.785101 -0.439480 0.759087 30 1 -0.492173 -0.523922 1.011405 31 1 3.118251 -3.231762 -2.661312 32 1 3.039364 -1.797064 -3.672985 33 1 4.048639 -1.937375 -0.807918 34 1 1.162177 -2.587639 -1.432411 35 1 0.790034 -1.765082 -2.926803 36 1 3.926083 -0.647977 3.163294 37 1 -0.345876 -0.668997 3.427606 38 1 4.934633 -1.397467 -2.228910 39 8 -1.313965 1.693210 -2.272721 40 1 -2.039159 2.290632 -2.469445 41 8 -2.811048 -0.566670 -2.028724 42 1 -2.520476 -1.208364 -2.680550 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 14.82263 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. Point Number134 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:04:22 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.504504 -0.254195 -1.167270 2 6 0 1.623899 -0.439312 0.668187 3 6 0 2.863077 -0.487005 1.314854 4 6 0 0.481717 -0.531385 1.466710 5 6 0 2.952504 -0.605423 2.694594 6 6 0 0.568544 -0.627635 2.847905 7 6 0 1.804942 -0.663316 3.470786 8 8 0 -0.287625 -0.433291 -1.147228 9 14 0 -1.657703 0.379738 -1.341982 10 1 0 1.236765 1.049548 -1.610746 11 6 0 1.530734 -1.838792 -2.136991 12 6 0 3.344203 -0.030285 -1.575242 13 6 0 -2.414832 0.946895 0.264044 14 6 0 -3.398280 0.203766 0.922414 15 6 0 -1.930457 2.097346 0.893620 16 6 0 -3.876738 0.592568 2.167571 17 6 0 -2.404820 2.492017 2.136689 18 6 0 -3.378551 1.736497 2.776655 19 1 0 -3.793890 -0.689067 0.452055 20 1 0 -1.162898 2.690911 0.407296 21 1 0 -4.639293 0.004384 2.662966 22 1 0 -2.013471 3.385192 2.607490 23 1 0 -3.749158 2.040664 3.747681 24 1 0 3.327028 0.473486 -2.549629 25 1 0 3.886773 0.633847 -0.903267 26 6 0 2.934281 -2.157092 -2.645403 27 6 0 3.944694 -1.414141 -1.763351 28 1 0 1.876143 -0.740451 4.548346 29 1 0 3.784297 -0.432980 0.757482 30 1 0 -0.492525 -0.529442 1.014217 31 1 0 3.116459 -3.231964 -2.656966 32 1 0 3.038520 -1.799773 -3.672192 33 1 0 4.045784 -1.933871 -0.806273 34 1 0 1.156965 -2.587097 -1.435006 35 1 0 0.789250 -1.761989 -2.928995 36 1 0 3.928536 -0.642631 3.161345 37 1 0 -0.342992 -0.676372 3.430311 38 1 0 4.931935 -1.395644 -2.227775 39 8 0 -1.308132 1.691524 -2.272980 40 1 0 -2.031004 2.291132 -2.471526 41 8 0 -2.808855 -0.566930 -2.030147 42 1 0 -2.516038 -1.212532 -2.677095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848628 0.000000 3 C 2.839165 1.398576 0.000000 4 C 2.839151 1.396672 2.386609 0.000000 5 C 4.139331 2.428808 1.387697 2.760066 0.000000 6 C 4.139700 2.429076 2.763133 1.387265 2.388987 7 C 4.665749 2.817360 2.408066 2.405131 1.386623 8 O 1.801167 2.636226 3.998956 2.726569 5.028683 9 Si 3.229853 3.934531 5.314835 3.646370 6.206327 10 H 1.402891 2.749566 3.683072 3.541212 4.921244 11 C 1.857955 3.136280 3.939251 3.974470 5.185253 12 C 1.897648 2.856523 2.965253 4.206946 4.326166 13 C 4.341944 4.289085 5.569254 3.467235 6.093074 14 C 5.349187 5.069562 6.311558 3.986362 6.642881 15 C 4.644994 4.372516 5.462076 3.613481 5.864450 16 C 6.387170 5.793957 6.878787 4.555284 6.953523 17 C 5.808670 5.194204 6.107432 4.233430 6.213397 18 C 6.584955 5.848443 6.785186 4.664860 6.750821 19 H 5.557365 5.427847 6.715687 4.397182 7.109839 20 H 4.274102 4.199118 5.208770 3.769656 5.747528 21 H 7.244572 6.588139 7.638352 5.286098 7.616314 22 H 6.314278 5.623005 6.359681 4.781937 6.371303 23 H 7.551430 6.671079 7.485280 5.451475 7.281692 24 H 2.400423 3.753424 4.008992 5.023598 5.367140 25 H 2.556076 2.956643 2.687810 4.309172 3.918323 26 C 2.801812 3.955724 4.298592 5.056428 5.560897 27 C 2.766823 3.499823 3.391875 4.817131 4.638075 28 H 5.748289 3.899993 3.390243 3.388896 2.147832 29 H 2.988995 2.162252 1.078067 3.379308 2.115188 30 H 2.970315 2.146417 3.369309 1.074198 3.833753 31 H 3.699283 4.591654 4.834703 5.589248 5.963623 32 H 3.319134 4.763497 5.159919 5.878295 6.478413 33 H 3.067529 3.205194 2.826906 4.453761 3.900783 34 H 2.373794 3.042110 3.857840 3.619650 4.919816 35 H 2.426665 3.922478 4.892503 4.575061 6.135313 36 H 4.976316 3.401254 2.137511 3.842489 1.082534 37 H 4.972849 3.399144 3.845764 2.134689 3.377367 38 H 3.764951 4.499364 4.201906 5.848128 5.363983 39 O 3.594349 4.667733 5.917561 4.704271 6.935833 40 H 4.547482 5.538180 6.782827 5.458028 7.740425 41 O 4.409924 5.191011 6.585304 4.801785 7.451034 42 H 4.400311 5.378462 6.737723 5.159614 7.689510 6 7 8 9 10 6 C 0.000000 7 C 1.384895 0.000000 8 O 4.090463 5.075214 0.000000 9 Si 4.850374 6.020017 1.605011 0.000000 10 H 4.810305 5.392467 2.176563 2.983090 0.000000 11 C 5.219378 5.736210 2.502298 3.964852 2.950570 12 C 5.255981 5.313422 3.679100 5.024101 2.368247 13 C 4.249237 5.539176 2.902002 1.863929 4.106036 14 C 4.487142 5.858289 3.790176 2.861479 5.349382 15 C 4.182076 5.311897 3.642537 2.832399 4.171453 16 C 4.659644 5.962978 4.992196 4.157689 6.374357 17 C 4.367946 5.427526 4.880989 4.137760 5.420805 18 C 4.601496 5.754088 5.445977 4.665328 6.404868 19 H 4.977420 6.360843 3.862256 2.987341 5.708364 20 H 4.468469 5.426223 3.597678 2.940464 3.539060 21 H 5.249307 6.528902 5.800530 5.007032 7.340643 22 H 4.777801 5.631694 5.626479 4.975706 5.814875 23 H 5.154801 6.183543 6.485584 5.747828 7.386100 24 H 6.160769 6.313040 3.981795 5.129790 2.362742 25 H 5.164618 5.014878 4.315542 5.567608 2.774145 26 C 6.173523 6.396448 3.949265 5.405620 3.772879 27 C 5.768939 5.704250 4.387960 5.897661 3.664141 28 H 2.148032 1.082661 6.100475 6.959803 6.445721 29 H 3.840420 3.366441 4.495383 5.889280 3.781047 30 H 2.120831 3.366157 2.173263 2.781352 3.517681 31 H 6.601364 6.772546 4.658290 6.129127 4.791573 32 H 7.070103 7.337260 4.393854 5.677557 3.951520 33 H 5.210611 4.992887 4.598524 6.178150 4.175950 34 H 4.746479 5.309200 2.609317 4.090614 3.641764 35 H 5.891353 6.572359 2.469776 3.618451 3.137323 36 H 3.374613 2.146121 6.031884 7.247845 5.734279 37 H 1.082807 2.148355 4.584323 5.061483 5.557579 38 H 6.737325 6.541253 5.416411 6.881856 4.473698 39 O 5.926541 6.944592 2.612201 1.646129 2.706878 40 H 6.601000 7.665137 3.495085 2.251367 3.600109 41 O 5.933457 7.180298 2.674698 1.641616 4.376750 42 H 6.354713 7.534517 2.813100 2.248241 4.509726 11 12 13 14 15 11 C 0.000000 12 C 2.622009 0.000000 13 C 5.393748 6.124078 0.000000 14 C 6.150381 7.194035 1.397448 0.000000 15 C 6.054554 6.200332 1.398042 2.396034 0.000000 16 C 7.326768 8.157119 2.426135 1.389427 2.770437 17 C 7.246298 7.293264 2.427817 2.774440 1.387807 18 C 7.812023 8.200972 2.804539 2.405798 2.402709 19 H 6.031306 7.449583 2.147911 1.083926 3.381044 20 H 5.852116 5.625773 2.151616 3.383514 1.085346 21 H 8.031570 9.038795 3.404611 2.146948 3.853423 22 H 7.896930 7.606931 3.405601 3.857285 2.145411 23 H 8.806635 9.107036 3.887478 3.388133 3.384753 24 H 2.956953 1.097046 6.411695 7.573480 6.491073 25 H 3.631383 1.089497 6.416451 7.522638 6.261852 26 C 1.526349 2.415903 6.834664 7.642271 7.368215 27 C 2.479342 1.520208 7.080141 7.984374 7.342168 28 H 6.783760 6.337023 6.294033 6.469812 5.991688 29 H 3.928464 2.407789 6.369987 7.212632 6.251359 30 H 3.967126 4.655634 2.537242 2.998239 2.997033 31 H 2.173896 3.387144 7.522655 8.188896 8.153500 32 H 2.152158 2.760748 7.264791 8.158245 7.792618 33 H 2.846986 2.169602 7.154296 7.935486 7.406470 34 H 1.091992 3.367635 5.304113 5.839230 6.074428 35 H 1.087643 3.370345 5.272542 6.019382 6.074838 36 H 5.937391 4.811618 7.152570 7.707881 6.854039 37 H 5.988065 6.250471 4.117373 4.049564 4.080240 38 H 3.431149 2.193376 8.103804 9.048441 8.308821 39 O 4.532195 5.009559 2.866313 4.097888 3.252589 40 H 5.463897 5.923272 3.072074 4.212525 3.372220 41 O 4.523393 6.193145 2.776731 3.107895 4.051958 42 H 4.130409 6.078997 3.650160 3.967458 4.903896 16 17 18 19 20 16 C 0.000000 17 C 2.403206 0.000000 18 C 1.388433 1.388711 0.000000 19 H 2.143000 3.858341 3.385208 0.000000 20 H 3.855715 2.138394 3.381403 4.283500 0.000000 21 H 1.082990 3.384989 2.145370 2.466517 4.938704 22 H 3.385859 1.082853 2.147150 4.941192 2.458933 23 H 2.147092 2.146220 1.082940 4.279555 4.274311 24 H 8.611644 7.673990 8.656171 7.814673 5.815481 25 H 8.348884 7.230372 8.218431 7.910726 5.607876 26 C 8.781534 8.543337 9.187524 7.551002 7.043364 27 C 8.980748 8.413365 9.174317 8.082044 6.902945 28 H 6.367156 5.881461 6.073383 6.995107 6.177242 29 H 7.856943 6.983050 7.751780 7.588662 5.861405 30 H 3.747270 3.747803 4.070604 3.352688 3.344910 31 H 9.317082 9.285882 9.818096 7.992825 7.923575 32 H 9.361994 9.043921 9.760719 8.057599 7.379727 33 H 8.831365 8.358218 9.023842 8.037003 7.070483 34 H 6.958952 7.158262 7.549998 5.628009 6.052538 35 H 7.300026 7.345734 7.884442 5.795501 5.896613 36 H 7.964647 7.140542 7.694268 8.184025 6.679819 37 H 3.961323 3.995407 3.932407 4.558384 4.598854 38 H 10.043146 9.380321 10.194058 9.155367 7.796828 39 O 5.246326 4.613968 5.457790 4.389991 2.864219 40 H 5.273810 4.627714 5.446733 4.531741 3.033323 41 O 4.483933 5.184874 5.360567 2.673301 4.389058 42 H 5.346091 6.075242 6.259720 3.420307 5.155708 21 22 23 24 25 21 H 0.000000 22 H 4.281107 0.000000 23 H 2.472931 2.473944 0.000000 24 H 9.531709 7.974637 9.601280 0.000000 25 H 9.263263 7.396499 9.050851 1.746293 0.000000 26 C 9.497883 9.098903 10.156822 2.661458 3.425145 27 C 9.761625 8.811219 10.074845 2.136090 2.222016 28 H 6.823514 5.993075 6.326111 7.345745 5.970881 29 H 8.647487 7.184363 8.474264 3.459445 1.976539 30 H 4.494333 4.491787 4.968192 5.319384 4.920187 31 H 9.946221 9.890269 10.768324 3.712980 4.314318 32 H 10.116226 9.583365 10.764574 2.551684 3.782722 33 H 9.551074 8.755614 9.863901 3.057985 2.574465 34 H 7.556835 7.877923 8.505673 3.913914 4.255477 35 H 7.991194 8.062344 8.923863 3.403172 4.408884 36 H 8.606666 7.199831 8.154192 5.850021 4.260541 37 H 4.417063 4.468091 4.368635 7.109916 6.195764 38 H 10.839180 9.719817 11.084930 2.484545 2.639227 39 O 6.189236 5.213924 6.506064 4.800506 5.475568 40 H 6.196401 5.195544 6.457037 5.658484 6.342407 41 O 5.069735 6.144883 6.408356 6.245109 6.895155 42 H 5.874125 7.022711 7.306273 6.082789 6.895765 26 27 28 29 30 26 C 0.000000 27 C 1.533273 0.000000 28 H 7.407871 6.676098 0.000000 29 H 3.908288 2.709798 4.255143 0.000000 30 H 5.271153 5.309094 4.259716 4.285606 0.000000 31 H 1.090262 2.188379 7.724153 4.465286 5.814290 32 H 1.092171 2.147915 8.369619 4.695351 6.003703 33 H 2.160478 1.093772 5.899452 2.183204 5.087519 34 H 2.192902 3.042214 6.303001 4.043526 3.599091 35 H 2.199474 3.381796 7.624664 4.932209 4.325626 36 H 6.082800 4.984788 2.479044 2.417295 4.916172 37 H 7.060266 6.775151 2.485693 4.923187 2.425172 38 H 2.178264 1.091181 7.462102 3.339994 6.378525 39 O 5.740088 6.123484 7.911043 6.295241 4.050132 40 H 6.668657 7.066790 8.586903 7.187837 4.740565 41 O 5.990890 6.811708 8.078112 7.159502 3.825564 42 H 5.531652 6.528141 8.468832 7.217911 4.264622 31 32 33 34 35 31 H 0.000000 32 H 1.757250 0.000000 33 H 2.444127 3.040733 0.000000 34 H 2.397635 3.027396 3.027752 0.000000 35 H 2.765994 2.369174 3.891080 1.745858 0.000000 36 H 6.420036 6.987727 4.174091 5.708677 6.942644 37 H 7.453442 7.946207 6.228266 5.438019 6.549909 38 H 2.617676 2.415508 1.759438 4.037132 4.217552 39 O 6.630624 5.748072 6.630169 5.008543 4.093424 40 H 7.552175 6.623985 7.586243 5.919007 4.958922 41 O 6.527223 6.197419 7.095947 4.490322 3.896467 42 H 5.983605 5.673463 6.861327 4.113777 3.360102 36 37 38 39 40 36 H 0.000000 37 H 4.280121 0.000000 38 H 5.533213 7.768922 0.000000 39 O 7.899548 6.250276 6.962118 0.000000 40 H 8.709323 6.818148 7.882528 0.959945 0.000000 41 O 8.505866 5.992417 7.787531 2.722453 2.994726 42 H 8.714625 6.504614 7.463760 3.171101 3.543046 41 42 41 O 0.000000 42 H 0.959732 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789060 0.2103168 0.1532553 Leave Link 202 at Fri Mar 2 18:04:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2044.7443281011 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031293468 Hartrees. Nuclear repulsion after empirical dispersion term = 2044.7411987543 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 389.434 Ang**2 GePol: Cavity volume = 491.041 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150839637 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2044.7261147906 Hartrees. Leave Link 301 at Fri Mar 2 18:04:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44556 LenP2D= 96361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 18:04:26 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:04:26 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000025 -0.000015 Rot= 1.000000 0.000034 -0.000019 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45933942916 Leave Link 401 at Fri Mar 2 18:04:35 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1850 1326. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-14 for 1462 1442. E= -1479.00324183012 DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00324183012 IErMin= 1 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=8.62D-04 OVMax= 9.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1479.00327930097 Delta-E= -0.000037470846 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00327930097 IErMin= 2 ErrMin= 3.78D-05 ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-07 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-01 0.109D+01 Coeff: -0.925D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.22D-04 DE=-3.75D-05 OVMax= 2.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.11D+00 E= -1479.00328105625 Delta-E= -0.000001755287 Rises=F Damp=F DIIS: error= 9.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00328105625 IErMin= 3 ErrMin= 9.41D-06 ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 8.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.405D+00 0.643D+00 Coeff: -0.482D-01 0.405D+00 0.643D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=7.23D-05 DE=-1.76D-06 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.36D-07 CP: 1.00D+00 1.13D+00 9.13D-01 E= -1479.00328125625 Delta-E= -0.000000199996 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00328125625 IErMin= 4 ErrMin= 4.75D-06 ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-03-0.926D-01 0.322D+00 0.769D+00 Coeff: 0.980D-03-0.926D-01 0.322D+00 0.769D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=3.03D-05 DE=-2.00D-07 OVMax= 5.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.13D+00 1.05D+00 8.42D-01 E= -1479.00328132325 Delta-E= -0.000000067002 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00328132325 IErMin= 5 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.511D-01 0.791D-01 0.264D+00 0.705D+00 Coeff: 0.248D-02-0.511D-01 0.791D-01 0.264D+00 0.705D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=9.18D-06 DE=-6.70D-08 OVMax= 1.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 1.13D+00 1.07D+00 8.85D-01 8.74D-01 E= -1479.00328132554 Delta-E= -0.000000002292 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00328132554 IErMin= 6 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-03-0.110D-01-0.432D-02 0.224D-01 0.299D+00 0.693D+00 Coeff: 0.945D-03-0.110D-01-0.432D-02 0.224D-01 0.299D+00 0.693D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=2.79D-06 DE=-2.29D-09 OVMax= 3.83D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.13D+00 1.07D+00 8.95D-01 9.51D-01 CP: 8.68D-01 E= -1479.00328132591 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00328132591 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-05 0.344D-02-0.136D-01-0.305D-01 0.152D-01 0.266D+00 Coeff-Com: 0.759D+00 Coeff: -0.772D-05 0.344D-02-0.136D-01-0.305D-01 0.152D-01 0.266D+00 Coeff: 0.759D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=9.02D-07 DE=-3.64D-10 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.02D-09 CP: 1.00D+00 1.13D+00 1.08D+00 8.96D-01 9.74D-01 CP: 9.55D-01 8.76D-01 E= -1479.00328132592 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00328132592 IErMin= 8 ErrMin= 3.66D-08 ErrMax= 3.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.215D-02-0.522D-02-0.139D-01-0.142D-01 0.579D-01 Coeff-Com: 0.300D+00 0.673D+00 Coeff: -0.672D-04 0.215D-02-0.522D-02-0.139D-01-0.142D-01 0.579D-01 Coeff: 0.300D+00 0.673D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=1.30D-07 DE=-1.50D-11 OVMax= 4.32D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00328133 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0036 KE= 1.473717208301D+03 PE=-7.568843147402D+03 EE= 2.571396542984D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 18:20:36 2018, MaxMem= 3087007744 cpu: 11468.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 18:20:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59949806D+02 Leave Link 801 at Fri Mar 2 18:20:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 18:20:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 18:20:37 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 18:20:37 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 18:20:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44556 LenP2D= 96361. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 18:20:59 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 18:20:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:25:44 2018, MaxMem= 3087007744 cpu: 3419.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.04708780D-01-2.21752826D-01 1.12698293D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000909477 0.000049721 0.000210506 2 6 -0.000091033 0.000000353 0.000081972 3 6 0.000000949 0.000400843 -0.000079105 4 6 0.000040464 -0.000418347 0.000206054 5 6 0.000211457 0.000329184 -0.000089813 6 6 0.000248164 -0.000517050 0.000197346 7 6 0.000344086 -0.000157482 0.000027043 8 8 -0.000154579 -0.000390632 0.000481516 9 14 0.000269668 -0.000019410 0.000002249 10 1 -0.000040467 0.000003741 0.000016404 11 6 -0.000290823 0.000097318 -0.000071164 12 6 -0.000444162 0.000205802 -0.000156651 13 6 0.000033275 0.000156993 -0.000138329 14 6 0.000016402 0.000123743 -0.000210496 15 6 0.000066726 0.000098158 -0.000062391 16 6 -0.000000016 0.000047031 -0.000195290 17 6 0.000040855 0.000024851 -0.000046208 18 6 0.000010063 0.000004418 -0.000122701 19 1 0.000001151 0.000012939 -0.000023326 20 1 0.000007589 0.000007757 0.000000355 21 1 -0.000000634 0.000002790 -0.000020506 22 1 0.000004009 -0.000001755 0.000002410 23 1 -0.000000509 -0.000003718 -0.000007833 24 1 -0.000052231 -0.000002338 -0.000019768 25 1 -0.000039726 0.000032527 -0.000033466 26 6 -0.000225028 -0.000024139 0.000177837 27 6 -0.000324864 0.000230255 0.000087511 28 1 0.000042253 -0.000019926 -0.000000765 29 1 -0.000019267 0.000064365 -0.000009749 30 1 0.000004099 -0.000055149 0.000028558 31 1 -0.000016866 0.000000534 0.000042038 32 1 -0.000008259 -0.000025893 0.000008080 33 1 -0.000026195 0.000034356 0.000016225 34 1 -0.000047332 0.000007777 -0.000026381 35 1 -0.000004223 0.000029348 -0.000016878 36 1 0.000015899 0.000054257 -0.000020453 37 1 0.000039904 -0.000073553 0.000020224 38 1 -0.000024140 0.000018008 0.000008784 39 8 0.000894794 -0.000266372 -0.000038945 40 1 0.000085697 -0.000002457 -0.000019311 41 8 0.000312526 -0.000048199 -0.000263894 42 1 0.000029801 -0.000010649 0.000058312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909477 RMS 0.000185192 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:25:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 300 Point Number: 134 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.504504 -0.254195 -1.167270 2 6 1.623899 -0.439312 0.668187 3 6 2.863077 -0.487005 1.314854 4 6 0.481717 -0.531385 1.466710 5 6 2.952504 -0.605423 2.694594 6 6 0.568544 -0.627635 2.847905 7 6 1.804942 -0.663316 3.470786 8 8 -0.287625 -0.433291 -1.147228 9 14 -1.657703 0.379738 -1.341982 10 1 1.236765 1.049548 -1.610746 11 6 1.530734 -1.838792 -2.136991 12 6 3.344203 -0.030285 -1.575242 13 6 -2.414832 0.946895 0.264044 14 6 -3.398280 0.203766 0.922414 15 6 -1.930457 2.097346 0.893620 16 6 -3.876738 0.592568 2.167571 17 6 -2.404820 2.492017 2.136689 18 6 -3.378551 1.736497 2.776655 19 1 -3.793890 -0.689067 0.452055 20 1 -1.162898 2.690911 0.407296 21 1 -4.639293 0.004384 2.662966 22 1 -2.013471 3.385192 2.607490 23 1 -3.749158 2.040664 3.747681 24 1 3.327028 0.473486 -2.549629 25 1 3.886773 0.633847 -0.903267 26 6 2.934281 -2.157092 -2.645403 27 6 3.944694 -1.414141 -1.763351 28 1 1.876143 -0.740451 4.548346 29 1 3.784297 -0.432980 0.757482 30 1 -0.492525 -0.529442 1.014217 31 1 3.116459 -3.231964 -2.656966 32 1 3.038520 -1.799773 -3.672192 33 1 4.045784 -1.933871 -0.806273 34 1 1.156965 -2.587097 -1.435006 35 1 0.789250 -1.761989 -2.928995 36 1 3.928536 -0.642631 3.161345 37 1 -0.342992 -0.676372 3.430311 38 1 4.931935 -1.395644 -2.227775 39 8 -1.308132 1.691524 -2.272980 40 1 -2.031004 2.291132 -2.471526 41 8 -2.808855 -0.566930 -2.030147 42 1 -2.516038 -1.212532 -2.677095 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 14.93413 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. Point Number135 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:25:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.501564 -0.254062 -1.166544 2 6 0 1.623216 -0.439321 0.668841 3 6 0 2.863143 -0.483489 1.314239 4 6 0 0.482054 -0.535070 1.468526 5 6 0 2.954445 -0.602512 2.693790 6 6 0 0.570721 -0.632183 2.849563 7 6 0 1.807901 -0.664682 3.471115 8 8 0 -0.288704 -0.435856 -1.144134 9 14 0 -1.656814 0.379612 -1.341991 10 1 0 1.232576 1.049840 -1.609078 11 6 0 1.528350 -1.838015 -2.137519 12 6 0 3.340431 -0.028550 -1.576587 13 6 0 -2.414620 0.948232 0.262837 14 6 0 -3.398249 0.204868 0.920621 15 6 0 -1.929924 2.098178 0.893061 16 6 0 -3.876786 0.593029 2.165901 17 6 0 -2.404455 2.492236 2.136264 18 6 0 -3.378463 1.736556 2.775622 19 1 0 -3.793877 -0.687656 0.449689 20 1 0 -1.162055 2.691754 0.407251 21 1 0 -4.639478 0.004695 2.660900 22 1 0 -2.012989 3.385029 2.607687 23 1 0 -3.749144 2.040268 3.746761 24 1 0 3.321604 0.473426 -2.551891 25 1 0 3.882933 0.637443 -0.906396 26 6 0 2.932387 -2.157277 -2.643887 27 6 0 3.942000 -1.412152 -1.762640 28 1 0 1.880460 -0.742528 4.548533 29 1 0 3.783590 -0.426198 0.755942 30 1 0 -0.492734 -0.535259 1.017012 31 1 0 3.114831 -3.232125 -2.652745 32 1 0 3.037617 -1.802376 -3.671399 33 1 0 4.043213 -1.930351 -0.804751 34 1 0 1.152113 -2.586677 -1.437312 35 1 0 0.788470 -1.759189 -2.930893 36 1 0 3.931093 -0.636934 3.159468 37 1 0 -0.339965 -0.684135 3.433012 38 1 0 4.929344 -1.393713 -2.226844 39 8 0 -1.302351 1.689803 -2.273255 40 1 0 -2.022972 2.291406 -2.473878 41 8 0 -2.807041 -0.566874 -2.031708 42 1 0 -2.512266 -1.216105 -2.674118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848718 0.000000 3 C 2.839159 1.398538 0.000000 4 C 2.839359 1.396752 2.386640 0.000000 5 C 4.139380 2.428831 1.387683 2.760170 0.000000 6 C 4.139874 2.429092 2.763065 1.387284 2.388992 7 C 4.665869 2.817381 2.408003 2.405210 1.386601 8 O 1.799614 2.634831 3.997501 2.725785 5.027471 9 Si 3.226092 3.933534 5.313239 3.648342 6.206110 10 H 1.402979 2.749384 3.681797 3.542156 4.920344 11 C 1.858068 3.137037 3.940945 3.974413 5.186691 12 C 1.897478 2.856485 2.965072 4.207089 4.326031 13 C 4.338795 4.288854 5.568668 3.470532 6.094359 14 C 5.345563 5.068874 6.311403 3.988040 6.644751 15 C 4.642210 4.371954 5.460393 3.617014 5.864590 16 C 6.383526 5.792837 6.878289 4.556141 6.955121 17 C 5.805832 5.193216 6.105593 4.235846 6.213382 18 C 6.581633 5.847201 6.783944 4.666088 6.751568 19 H 5.553549 5.427209 6.716029 4.398283 7.112179 20 H 4.271947 4.198785 5.206440 3.773830 5.746828 21 H 7.240765 6.586865 7.638138 5.286132 7.618232 22 H 6.311884 5.621989 6.357287 4.784360 6.370503 23 H 7.548142 6.669648 7.483907 5.452133 7.282249 24 H 2.400202 3.753764 4.009094 5.024326 5.367459 25 H 2.556047 2.957552 2.688435 4.310571 3.919301 26 C 2.802147 3.954677 4.298037 5.054466 5.559548 27 C 2.766267 3.497893 3.390211 4.814658 4.635790 28 H 5.748415 3.900016 3.390196 3.388956 2.147818 29 H 2.988851 2.162168 1.078054 3.379314 2.115141 30 H 2.970558 2.146550 3.369412 1.074280 3.833948 31 H 3.698687 4.588857 4.832733 5.584846 5.960372 32 H 3.321299 4.764045 5.160086 5.878417 6.477825 33 H 3.066076 3.201723 2.824198 4.449320 3.897225 34 H 2.374137 3.044497 3.862908 3.619664 4.924563 35 H 2.426280 3.923893 4.894162 4.576816 6.137296 36 H 4.976302 3.401260 2.137506 3.842594 1.082535 37 H 4.973139 3.399214 3.845694 2.134746 3.377314 38 H 3.764667 4.497370 4.199638 5.845632 5.360864 39 O 3.586830 4.663479 5.911400 4.704793 6.931562 40 H 4.539920 5.534278 6.776724 5.459548 7.736552 41 O 4.405727 5.190030 6.584322 4.803206 7.451599 42 H 4.394216 5.374103 6.733405 5.156671 7.686083 6 7 8 9 10 6 C 0.000000 7 C 1.384918 0.000000 8 O 4.089838 5.074312 0.000000 9 Si 4.853325 6.021693 1.604948 0.000000 10 H 4.811105 5.392490 2.176639 2.978105 0.000000 11 C 5.219393 5.736866 2.500909 3.961817 2.950667 12 C 5.256089 5.313437 3.677436 5.019371 2.367918 13 C 4.254542 5.542944 2.900825 1.863618 4.100784 14 C 4.491570 5.862179 3.787217 2.860515 5.343959 15 C 4.187601 5.315176 3.642127 2.832581 4.166667 16 C 4.663567 5.966665 4.988914 4.156817 6.369044 17 C 4.372924 5.430645 4.879666 4.137682 5.416280 18 C 4.605698 5.757433 5.443388 4.664773 6.399910 19 H 4.981184 6.364704 3.858745 2.986004 5.702862 20 H 4.473920 5.428957 3.598817 2.941196 3.534929 21 H 5.252370 6.532474 5.796689 5.005995 7.335261 22 H 4.782474 5.634259 5.625698 4.975876 5.811015 23 H 5.158313 6.186557 6.482800 5.747262 7.381293 24 H 6.161609 6.313730 3.980314 5.124188 2.363300 25 H 5.166229 5.016362 4.314053 5.562824 2.772766 26 C 6.171010 6.394181 3.948161 5.402916 3.774359 27 C 5.765959 5.701340 4.385722 5.893562 3.664146 28 H 2.148043 1.082661 6.099655 6.962024 6.445814 29 H 3.840338 3.366360 4.493770 5.886310 3.778847 30 H 2.120984 3.366347 2.173031 2.785133 3.519316 31 H 6.596028 6.767680 4.656080 6.126281 4.792427 32 H 7.069502 7.336351 4.395322 5.676697 3.955563 33 H 5.205521 4.988143 4.595020 6.173724 4.174706 34 H 4.747143 5.311947 2.605368 4.086322 3.641461 35 H 5.893320 6.574411 2.470632 3.616420 3.136091 36 H 3.374635 2.146122 6.030598 7.247151 5.732908 37 H 1.082803 2.148292 4.584162 5.066192 5.558977 38 H 6.734050 6.537708 5.414589 6.877871 4.474224 39 O 5.928176 6.943706 2.611669 1.646054 2.697505 40 H 6.604062 7.665311 3.494833 2.251710 3.589979 41 O 5.936358 7.182500 2.673382 1.641514 4.371599 42 H 6.352702 7.532051 2.809602 2.247815 4.504737 11 12 13 14 15 11 C 0.000000 12 C 2.621535 0.000000 13 C 5.391836 6.120311 0.000000 14 C 6.147924 7.190295 1.397425 0.000000 15 C 6.052907 6.196674 1.398030 2.396114 0.000000 16 C 7.324267 8.153576 2.426056 1.389384 2.770536 17 C 7.244533 7.289949 2.427711 2.774431 1.387811 18 C 7.809822 8.197613 2.804378 2.405720 2.402722 19 H 6.028521 7.445708 2.147881 1.083927 3.381090 20 H 5.850892 5.622104 2.151661 3.383595 1.085341 21 H 8.028855 9.035284 3.404550 2.146926 3.853520 22 H 7.895457 7.603932 3.405526 3.857274 2.145420 23 H 8.804418 9.103852 3.887316 3.388051 3.384749 24 H 2.954695 1.097065 6.407215 7.568810 6.487376 25 H 3.631476 1.089501 6.412712 7.519357 6.257883 26 C 1.526322 2.416011 6.832548 7.639529 7.366204 27 C 2.479435 1.520150 7.076764 7.980846 7.338573 28 H 6.784347 6.337064 6.298696 6.474880 5.995924 29 H 3.930834 2.407324 6.367890 7.211392 6.247841 30 H 3.966487 4.655821 2.542277 2.999849 3.002644 31 H 2.173920 3.387020 7.520029 8.185480 8.150732 32 H 2.152195 2.761592 7.264361 8.156963 7.792629 33 H 2.847690 2.169443 7.150496 7.931673 7.402025 34 H 1.091943 3.369295 5.301668 5.835955 6.072681 35 H 1.087693 3.367753 5.271606 6.018330 6.073843 36 H 5.939178 4.811365 7.153412 7.709755 6.853390 37 H 5.987725 6.250695 4.125388 4.056542 4.089082 38 H 3.431056 2.193433 8.100434 9.044932 8.305219 39 O 4.525128 4.999350 2.866850 4.098617 3.253639 40 H 5.456843 5.912141 3.073616 4.215170 3.373762 41 O 4.519137 6.187757 2.777495 3.108273 4.052913 42 H 4.123261 6.071978 3.649602 3.965637 4.903912 16 17 18 19 20 16 C 0.000000 17 C 2.403253 0.000000 18 C 1.388430 1.388712 0.000000 19 H 2.142991 3.858334 3.385164 0.000000 20 H 3.855809 2.138423 3.381427 4.283538 0.000000 21 H 1.082987 3.385030 2.145382 2.466546 4.938795 22 H 3.385880 1.082850 2.147135 4.941183 2.458990 23 H 2.147071 2.146197 1.082939 4.279516 4.274317 24 H 8.607478 7.670864 8.652675 7.809460 5.812117 25 H 8.345910 7.226984 8.215424 7.907482 5.603372 26 C 8.778558 8.541060 9.184762 7.548021 7.041804 27 C 8.977059 8.409708 9.170570 8.078557 6.899410 28 H 6.372325 5.885850 6.078268 7.000116 6.180729 29 H 7.855454 6.979574 7.749298 7.588159 5.856844 30 H 3.747637 3.751417 4.072012 3.353002 3.351629 31 H 9.313102 9.282535 9.814165 7.989347 7.921344 32 H 9.360609 9.043716 9.759826 8.055760 7.380368 33 H 8.827152 8.353519 9.019233 8.033548 7.065949 34 H 6.955825 7.156465 7.547535 5.624044 6.051416 35 H 7.298962 7.344758 7.883392 5.794344 5.895647 36 H 7.966364 7.139876 7.694830 8.186613 6.677950 37 H 3.968100 4.004124 3.940099 4.563960 4.607352 38 H 10.039485 9.376669 10.190334 9.151881 7.793244 39 O 5.247545 4.615451 5.459266 4.390266 2.865083 40 H 5.277183 4.630256 5.449997 4.534111 3.033539 41 O 4.484378 5.185771 5.361225 2.673156 4.390121 42 H 5.344218 6.074800 6.258448 3.417595 5.156478 21 22 23 24 25 21 H 0.000000 22 H 4.281114 0.000000 23 H 2.472922 2.473886 0.000000 24 H 9.527420 7.972236 9.598098 0.000000 25 H 9.260533 7.393233 9.048115 1.746324 0.000000 26 C 9.494632 9.096863 10.153946 2.660930 3.425328 27 C 9.757916 8.807644 10.071067 2.136168 2.222045 28 H 6.828696 5.996878 6.330816 7.346527 5.972476 29 H 8.646537 7.180162 8.471749 3.458976 1.975999 30 H 4.493262 4.495562 4.968810 5.320122 4.921504 31 H 9.941889 9.887033 10.764106 3.712686 4.314311 32 H 10.114411 9.583564 10.763602 2.552101 3.783188 33 H 9.546951 8.750747 9.859154 3.058000 2.574799 34 H 7.553349 7.876621 8.503268 3.913209 4.258427 35 H 7.990123 8.061452 8.922829 3.397790 4.406601 36 H 8.609004 7.198108 8.154653 5.850128 4.261174 37 H 4.422268 4.476413 4.375307 7.110984 6.197572 38 H 10.835494 9.716226 11.081170 2.485295 2.638969 39 O 6.190468 5.215591 6.507704 4.789381 5.464699 40 H 6.200089 5.197923 6.460580 5.645850 6.330269 41 O 5.070019 6.145896 6.409013 6.238036 6.890026 42 H 5.871781 7.022619 7.304897 6.074824 6.889053 26 27 28 29 30 26 C 0.000000 27 C 1.533338 0.000000 28 H 7.405334 6.673024 0.000000 29 H 3.908967 2.709327 4.255081 0.000000 30 H 5.269211 5.306814 4.259888 4.285674 0.000000 31 H 1.090258 2.188332 7.718820 4.465380 5.809883 32 H 1.092158 2.147916 8.368367 4.695922 6.004179 33 H 2.160521 1.093767 5.894580 2.183035 5.083299 34 H 2.193076 3.044473 6.305690 4.050025 3.596881 35 H 2.199369 3.380828 7.626785 4.933595 4.327291 36 H 6.081758 4.982793 2.479062 2.417251 4.916371 37 H 7.057417 6.772003 2.485575 4.923102 2.425398 38 H 2.178254 1.091180 7.458249 3.338541 6.376400 39 O 5.733271 6.114414 7.910961 6.286516 4.053669 40 H 6.661476 7.057130 8.588119 7.178668 4.745311 41 O 5.987084 6.807087 8.081032 7.157317 3.827755 42 H 5.525483 6.521255 8.466818 7.212979 4.262218 31 32 33 34 35 31 H 0.000000 32 H 1.757214 0.000000 33 H 2.443684 3.040604 0.000000 34 H 2.397112 3.026780 3.031395 0.000000 35 H 2.767465 2.368307 3.891417 1.745782 0.000000 36 H 6.417408 6.986937 4.171394 5.714422 6.944640 37 H 7.447437 7.945512 6.222856 5.437464 6.551976 38 H 2.617939 2.415030 1.759419 4.039058 4.216170 39 O 6.624265 5.743295 6.620957 5.001147 4.086510 40 H 7.545755 6.618358 7.576795 5.911965 4.951807 41 O 6.523635 6.194762 7.091577 4.484173 3.893308 42 H 5.977375 5.669169 6.854122 4.103149 3.354956 36 37 38 39 40 36 H 0.000000 37 H 4.280069 0.000000 38 H 5.530061 7.765506 0.000000 39 O 7.894118 6.254857 6.953002 0.000000 40 H 8.704059 6.824786 7.872472 0.959933 0.000000 41 O 8.506213 5.996947 7.782890 2.723055 2.996673 42 H 8.711087 6.503762 7.457154 3.173150 3.547131 41 42 41 O 0.000000 42 H 0.959731 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3787963 0.2104782 0.1533452 Leave Link 202 at Fri Mar 2 18:25:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2045.0502923949 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031307580 Hartrees. Nuclear repulsion after empirical dispersion term = 2045.0471616369 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 389.365 Ang**2 GePol: Cavity volume = 490.944 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150821671 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2045.0320794697 Hartrees. Leave Link 301 at Fri Mar 2 18:25:46 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44557 LenP2D= 96378. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 18:25:49 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:25:49 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000026 -0.000018 Rot= 1.000000 0.000036 -0.000020 -0.000014 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45937626780 Leave Link 401 at Fri Mar 2 18:25:58 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2869. Iteration 1 A*A^-1 deviation from orthogonality is 1.09D-14 for 2011 1689. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2869. Iteration 1 A^-1*A deviation from orthogonality is 5.79D-14 for 2037 1965. E= -1479.00330353524 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00330353524 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=8.14D-04 OVMax= 9.77D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 E= -1479.00334114112 Delta-E= -0.000037605877 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00334114112 IErMin= 2 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-01 0.109D+01 Coeff: -0.935D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.13D-04 DE=-3.76D-05 OVMax= 2.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.11D+00 E= -1479.00334295127 Delta-E= -0.000001810153 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00334295127 IErMin= 3 ErrMin= 8.16D-06 ErrMax= 8.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 8.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.374D+00 0.671D+00 Coeff: -0.453D-01 0.374D+00 0.671D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=8.62D-07 MaxDP=6.76D-05 DE=-1.81D-06 OVMax= 9.87D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.13D+00 9.27D-01 E= -1479.00334312286 Delta-E= -0.000000171589 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00334312286 IErMin= 4 ErrMin= 4.83D-06 ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.968D-01 0.353D+00 0.743D+00 Coeff: 0.134D-02-0.968D-01 0.353D+00 0.743D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.03D-05 DE=-1.72D-07 OVMax= 5.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.13D+00 1.06D+00 8.18D-01 E= -1479.00334319187 Delta-E= -0.000000069012 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00334319187 IErMin= 5 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.511D-01 0.869D-01 0.253D+00 0.709D+00 Coeff: 0.250D-02-0.511D-01 0.869D-01 0.253D+00 0.709D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=8.40D-06 DE=-6.90D-08 OVMax= 9.98D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.68D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.61D-01 8.70D-01 E= -1479.00334319418 Delta-E= -0.000000002304 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00334319418 IErMin= 6 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-03-0.104D-01-0.472D-02 0.198D-01 0.298D+00 0.697D+00 Coeff: 0.909D-03-0.104D-01-0.472D-02 0.198D-01 0.298D+00 0.697D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=2.38D-06 DE=-2.30D-09 OVMax= 3.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.70D-01 9.46D-01 CP: 8.82D-01 E= -1479.00334319457 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00334319457 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.362D-02-0.151D-01-0.299D-01 0.163D-01 0.276D+00 Coeff-Com: 0.749D+00 Coeff: -0.158D-04 0.362D-02-0.151D-01-0.299D-01 0.163D-01 0.276D+00 Coeff: 0.749D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=8.01D-07 DE=-3.90D-10 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.87D-09 CP: 1.00D+00 1.13D+00 1.09D+00 8.72D-01 9.68D-01 CP: 9.66D-01 8.68D-01 E= -1479.00334319459 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00334319459 IErMin= 8 ErrMin= 3.31D-08 ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-04 0.217D-02-0.579D-02-0.134D-01-0.131D-01 0.629D-01 Coeff-Com: 0.295D+00 0.672D+00 Coeff: -0.665D-04 0.217D-02-0.579D-02-0.134D-01-0.131D-01 0.629D-01 Coeff: 0.295D+00 0.672D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=1.23D-07 DE=-1.91D-11 OVMax= 3.87D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00334319 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473720045470D+03 PE=-7.569456155298D+03 EE= 2.571700687164D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 18:41:54 2018, MaxMem= 3087007744 cpu: 11417.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 18:41:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60261440D+02 Leave Link 801 at Fri Mar 2 18:41:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 18:41:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 18:41:55 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 18:41:56 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 18:41:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44557 LenP2D= 96378. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 18:42:18 2018, MaxMem= 3087007744 cpu: 260.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 18:42:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 18:47:03 2018, MaxMem= 3087007744 cpu: 3419.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97826353D-01-2.17752258D-01 1.14209735D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000819394 0.000023321 0.000212478 2 6 -0.000074268 -0.000001951 0.000083116 3 6 0.000011987 0.000392451 -0.000068856 4 6 0.000052683 -0.000413046 0.000193851 5 6 0.000208249 0.000328002 -0.000076846 6 6 0.000247666 -0.000508978 0.000187000 7 6 0.000336218 -0.000151222 0.000026756 8 8 -0.000165959 -0.000375308 0.000449060 9 14 0.000222739 -0.000025280 -0.000007496 10 1 -0.000037916 0.000001898 0.000015432 11 6 -0.000256411 0.000078042 -0.000046936 12 6 -0.000405137 0.000191588 -0.000146306 13 6 0.000015593 0.000145972 -0.000133058 14 6 -0.000005518 0.000124633 -0.000196991 15 6 0.000054409 0.000089232 -0.000065320 16 6 -0.000011577 0.000055904 -0.000179963 17 6 0.000040249 0.000023594 -0.000047291 18 6 0.000011726 0.000010558 -0.000112301 19 1 -0.000001553 0.000013108 -0.000021631 20 1 0.000006348 0.000006510 -0.000000534 21 1 -0.000001678 0.000004201 -0.000018762 22 1 0.000004597 -0.000001832 0.000001672 23 1 0.000000546 -0.000002903 -0.000007030 24 1 -0.000048494 -0.000001917 -0.000018221 25 1 -0.000036518 0.000030103 -0.000031518 26 6 -0.000198503 -0.000019988 0.000165456 27 6 -0.000287054 0.000218878 0.000070970 28 1 0.000040768 -0.000019012 -0.000000737 29 1 -0.000018942 0.000062639 -0.000007828 30 1 0.000005999 -0.000054286 0.000026632 31 1 -0.000013876 0.000000098 0.000038090 32 1 -0.000008139 -0.000022724 0.000006398 33 1 -0.000021937 0.000032288 0.000014258 34 1 -0.000041593 0.000004419 -0.000020079 35 1 -0.000005528 0.000024640 -0.000014353 36 1 0.000014423 0.000053934 -0.000018877 37 1 0.000039136 -0.000071633 0.000017943 38 1 -0.000021502 0.000017824 0.000006266 39 8 0.000828276 -0.000254173 -0.000037630 40 1 0.000079102 -0.000004577 -0.000020293 41 8 0.000237809 0.000004485 -0.000261665 42 1 0.000022974 -0.000009495 0.000045146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828276 RMS 0.000172579 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 18:47:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 300 Point Number: 135 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.501564 -0.254062 -1.166544 2 6 1.623216 -0.439321 0.668841 3 6 2.863143 -0.483489 1.314239 4 6 0.482054 -0.535070 1.468526 5 6 2.954445 -0.602512 2.693790 6 6 0.570721 -0.632183 2.849563 7 6 1.807901 -0.664682 3.471115 8 8 -0.288704 -0.435856 -1.144134 9 14 -1.656814 0.379612 -1.341991 10 1 1.232576 1.049840 -1.609078 11 6 1.528350 -1.838015 -2.137519 12 6 3.340431 -0.028550 -1.576587 13 6 -2.414620 0.948232 0.262837 14 6 -3.398249 0.204868 0.920621 15 6 -1.929924 2.098178 0.893061 16 6 -3.876786 0.593029 2.165901 17 6 -2.404455 2.492236 2.136264 18 6 -3.378463 1.736556 2.775622 19 1 -3.793877 -0.687656 0.449689 20 1 -1.162055 2.691754 0.407251 21 1 -4.639478 0.004695 2.660900 22 1 -2.012989 3.385029 2.607687 23 1 -3.749144 2.040268 3.746761 24 1 3.321604 0.473426 -2.551891 25 1 3.882933 0.637443 -0.906396 26 6 2.932387 -2.157277 -2.643887 27 6 3.942000 -1.412152 -1.762640 28 1 1.880460 -0.742528 4.548533 29 1 3.783590 -0.426198 0.755942 30 1 -0.492734 -0.535259 1.017012 31 1 3.114831 -3.232125 -2.652745 32 1 3.037617 -1.802376 -3.671399 33 1 4.043213 -1.930351 -0.804751 34 1 1.152113 -2.586677 -1.437312 35 1 0.788470 -1.759189 -2.930893 36 1 3.931093 -0.636934 3.159468 37 1 -0.339965 -0.684135 3.433012 38 1 4.929344 -1.393713 -2.226844 39 8 -1.302351 1.689803 -2.273255 40 1 -2.022972 2.291406 -2.473878 41 8 -2.807041 -0.566874 -2.031708 42 1 -2.512266 -1.216105 -2.674118 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 15.04562 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. Point Number136 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 18:47:03 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.498734 -0.254010 -1.165769 2 6 0 1.622637 -0.439351 0.669534 3 6 0 2.863307 -0.479828 1.313674 4 6 0 0.482508 -0.538940 1.470352 5 6 0 2.956484 -0.599432 2.693036 6 6 0 0.573020 -0.636939 2.851226 7 6 0 1.810968 -0.666076 3.471468 8 8 0 -0.289912 -0.438477 -1.141063 9 14 0 -1.656040 0.379456 -1.342036 10 1 0 1.228379 1.049986 -1.607425 11 6 0 1.526103 -1.837380 -2.137862 12 6 0 3.336757 -0.026826 -1.577930 13 6 0 -2.414542 0.949550 0.261604 14 6 0 -3.398404 0.206042 0.918836 15 6 0 -1.929455 2.098977 0.892444 16 6 0 -3.876940 0.593600 2.164260 17 6 0 -2.404069 2.492459 2.135804 18 6 0 -3.378360 1.736677 2.774610 19 1 0 -3.794143 -0.686142 0.447352 20 1 0 -1.161270 2.692521 0.407106 21 1 0 -4.639796 0.005175 2.658893 22 1 0 -2.012408 3.384851 2.607820 23 1 0 -3.749036 2.039949 3.745888 24 1 0 3.316226 0.473398 -2.554118 25 1 0 3.879192 0.641015 -0.909524 26 6 0 2.930601 -2.157442 -2.642388 27 6 0 3.939466 -1.410134 -1.762025 28 1 0 1.884882 -0.744632 4.548742 29 1 0 3.782966 -0.419168 0.754461 30 1 0 -0.492809 -0.541353 1.019782 31 1 0 3.113386 -3.232246 -2.648658 32 1 0 3.036654 -1.804862 -3.670601 33 1 0 4.040927 -1.926816 -0.803348 34 1 0 1.147652 -2.586387 -1.439292 35 1 0 0.787685 -1.756731 -2.932477 36 1 0 3.933735 -0.630917 3.157656 37 1 0 -0.336814 -0.692228 3.435693 38 1 0 4.926864 -1.391672 -2.226109 39 8 0 -1.296648 1.688060 -2.273534 40 1 0 -2.015098 2.291465 -2.476465 41 8 0 -2.805583 -0.566519 -2.033388 42 1 0 -2.509151 -1.219066 -2.671659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848795 0.000000 3 C 2.839136 1.398505 0.000000 4 C 2.839549 1.396826 2.386681 0.000000 5 C 4.139412 2.428855 1.387670 2.760286 0.000000 6 C 4.140029 2.429098 2.762999 1.387303 2.389002 7 C 4.665968 2.817394 2.407941 2.405293 1.386579 8 O 1.798303 2.633648 3.996277 2.725108 5.026461 9 Si 3.222569 3.932757 5.311841 3.650529 6.206079 10 H 1.403053 2.749202 3.680508 3.543123 4.919441 11 C 1.858164 3.137718 3.942609 3.974198 5.188072 12 C 1.897318 2.856480 2.964918 4.207258 4.325926 13 C 4.335860 4.288854 5.568272 3.474129 6.095829 14 C 5.342208 5.068484 6.311524 3.990068 6.646892 15 C 4.639533 4.371516 5.458775 3.620793 5.864805 16 C 6.380079 5.791937 6.877984 4.557295 6.956911 17 C 5.803047 5.192285 6.103740 4.238459 6.213359 18 C 6.578409 5.846060 6.782745 4.667528 6.752356 19 H 5.550085 5.426949 6.716749 4.399766 7.114885 20 H 4.269849 4.198527 5.204122 3.778206 5.746158 21 H 7.237180 6.585835 7.638154 5.286463 7.620380 22 H 6.309470 5.620946 6.354774 4.786917 6.369589 23 H 7.544913 6.668265 7.482514 5.452953 7.282776 24 H 2.399982 3.754103 4.009188 5.025052 5.367775 25 H 2.556034 2.958489 2.689037 4.312026 3.920273 26 C 2.802445 3.953661 4.297598 5.052459 5.558311 27 C 2.765739 3.496082 3.388732 4.812255 4.633687 28 H 5.748518 3.900029 3.390148 3.389019 2.147803 29 H 2.988692 2.162093 1.078041 3.379330 2.115099 30 H 2.970765 2.146670 3.369521 1.074366 3.834159 31 H 3.698101 4.586174 4.830986 5.580472 5.957351 32 H 3.323330 4.764539 5.160306 5.878403 6.477296 33 H 3.064698 3.198447 2.821763 4.445027 3.893927 34 H 2.374459 3.046723 3.867801 3.619459 4.929097 35 H 2.425905 3.925190 4.895762 4.578324 6.139172 36 H 4.976273 3.401268 2.137502 3.842711 1.082535 37 H 4.973402 3.399269 3.845628 2.134795 3.377271 38 H 3.764395 4.495506 4.197593 5.843225 5.357988 39 O 3.579516 4.659372 5.905338 4.705487 6.927378 40 H 4.532591 5.530622 6.770823 5.461372 7.732894 41 O 4.401996 5.189517 6.583817 4.805049 7.452623 42 H 4.388870 5.370586 6.729981 5.154497 7.683558 6 7 8 9 10 6 C 0.000000 7 C 1.384942 0.000000 8 O 4.089305 5.073553 0.000000 9 Si 4.856462 6.023546 1.604902 0.000000 10 H 4.811942 5.392535 2.176746 2.973199 0.000000 11 C 5.219236 5.737393 2.499690 3.959007 2.950744 12 C 5.256225 5.313481 3.676008 5.014851 2.367626 13 C 4.260120 5.546928 2.899680 1.863328 4.095635 14 C 4.496327 5.866351 3.784350 2.859623 5.338666 15 C 4.193381 5.318613 3.641692 2.832739 4.161927 16 C 4.667793 5.970584 4.985690 4.156003 6.363818 17 C 4.378131 5.433865 4.878310 4.137596 5.411763 18 C 4.610133 5.760899 5.440800 4.664248 6.394984 19 H 4.985293 6.368905 3.855390 2.984777 5.697541 20 H 4.479597 5.431822 3.599895 2.941865 3.530819 21 H 5.255736 6.536300 5.792926 5.005030 7.329978 22 H 4.787326 5.636853 5.624852 4.976019 5.807115 23 H 5.162007 6.189630 6.480002 5.746724 7.376493 24 H 6.162449 6.314419 3.979004 5.118730 2.363851 25 H 5.167899 5.017880 4.312811 5.558262 2.771486 26 C 6.168462 6.391947 3.947217 5.400374 3.775752 27 C 5.763061 5.698558 4.383759 5.889712 3.664162 28 H 2.148055 1.082661 6.098962 6.964408 6.445933 29 H 3.840261 3.366283 4.492407 5.883527 3.776618 30 H 2.121159 3.366558 2.172787 2.789118 3.520947 31 H 6.590736 6.762948 4.654076 6.123649 4.793217 32 H 7.068788 7.335413 4.396773 5.675811 3.959383 33 H 5.200584 4.983596 4.591881 6.169645 4.173526 34 H 4.747536 5.314428 2.601740 4.082447 3.641153 35 H 5.895018 6.576256 2.471472 3.614497 3.134906 36 H 3.374661 2.146125 6.029528 7.246632 5.731526 37 H 1.082800 2.148240 4.584025 5.071051 5.560412 38 H 6.730892 6.534346 5.413008 6.874089 4.474736 39 O 5.929962 6.942930 2.611162 1.645994 2.688233 40 H 6.607435 7.665751 3.494588 2.252027 3.580034 41 O 5.939644 7.185116 2.672310 1.641428 4.366621 42 H 6.351449 7.530420 2.806611 2.247436 4.500035 11 12 13 14 15 11 C 0.000000 12 C 2.621087 0.000000 13 C 5.390092 6.116750 0.000000 14 C 6.145709 7.186825 1.397405 0.000000 15 C 6.051325 6.193123 1.398017 2.396186 0.000000 16 C 7.321939 8.150235 2.425986 1.389345 2.770627 17 C 7.242789 7.286680 2.427614 2.774422 1.387815 18 C 7.807690 8.194348 2.804232 2.405648 2.402735 19 H 6.026085 7.442190 2.147857 1.083928 3.381133 20 H 5.849688 5.618493 2.151700 3.383668 1.085336 21 H 8.026343 9.032004 3.404497 2.146906 3.853609 22 H 7.893938 7.600895 3.405457 3.857263 2.145430 23 H 8.802232 9.100717 3.887169 3.387976 3.384746 24 H 2.952542 1.097082 6.402868 7.564334 6.483708 25 H 3.631568 1.089502 6.409198 7.516349 6.254048 26 C 1.526303 2.416104 6.830602 7.637059 7.364257 27 C 2.479539 1.520095 7.073654 7.977679 7.335140 28 H 6.784799 6.337136 6.303559 6.480209 6.000316 29 H 3.933229 2.406882 6.365957 7.210408 6.244345 30 H 3.965654 4.656009 2.547682 3.001877 3.008572 31 H 2.173944 3.386897 7.517648 8.182435 8.148103 32 H 2.152234 2.762380 7.263921 8.155773 7.792533 33 H 2.848380 2.169284 7.147075 7.928344 7.397850 34 H 1.091896 3.370868 5.299540 5.833100 6.071097 35 H 1.087740 3.365284 5.270708 6.017344 6.072837 36 H 5.940939 4.811142 7.154412 7.711879 6.852773 37 H 5.987182 6.250943 4.133670 4.063839 4.098224 38 H 3.430979 2.193486 8.097300 9.041761 8.301753 39 O 4.518302 4.989302 2.867404 4.099388 3.254645 40 H 5.449965 5.901202 3.075274 4.217889 3.375490 41 O 4.515474 6.182803 2.778194 3.108683 4.053759 42 H 4.117101 6.065667 3.649092 3.964007 4.903905 16 17 18 19 20 16 C 0.000000 17 C 2.403295 0.000000 18 C 1.388429 1.388712 0.000000 19 H 2.142981 3.858327 3.385124 0.000000 20 H 3.855894 2.138450 3.381449 4.283574 0.000000 21 H 1.082985 3.385067 2.145393 2.466569 4.938878 22 H 3.385898 1.082848 2.147119 4.941173 2.459044 23 H 2.147052 2.146176 1.082938 4.279480 4.274324 24 H 8.603440 7.667709 8.649202 7.804531 5.808729 25 H 8.343139 7.223658 8.212513 7.904589 5.598968 26 C 8.775803 8.538818 9.182103 7.545423 7.040239 27 C 8.973675 8.406172 9.167008 8.075532 6.895971 28 H 6.377712 5.890342 6.083268 7.005437 6.184352 29 H 7.854132 6.976037 7.746823 7.588029 5.852242 30 H 3.748371 3.755321 4.073726 3.353721 3.358594 31 H 9.309454 9.279313 9.810443 7.986356 7.919170 32 H 9.359273 9.043383 9.758875 8.054120 7.380835 33 H 8.823367 8.349047 9.014920 8.030682 7.061610 34 H 6.953016 7.154769 7.545240 5.620649 6.050387 35 H 7.297911 7.343731 7.882301 5.793320 5.894666 36 H 7.968244 7.139147 7.695385 8.189560 6.676065 37 H 3.975221 4.013165 3.948115 4.569829 4.616123 38 H 10.036115 9.373118 10.186781 9.148832 7.789726 39 O 5.248787 4.616893 5.460737 4.390620 2.865851 40 H 5.280674 4.633003 5.453444 4.536501 3.033950 41 O 4.484855 5.186591 5.361868 2.673131 4.391027 42 H 5.342538 6.074386 6.257299 3.415178 5.157140 21 22 23 24 25 21 H 0.000000 22 H 4.281120 0.000000 23 H 2.472916 2.473831 0.000000 24 H 9.523288 7.969725 9.594899 0.000000 25 H 9.258026 7.389946 9.045426 1.746344 0.000000 26 C 9.491650 9.094781 10.151143 2.660417 3.425494 27 C 9.754555 8.804103 10.067434 2.136242 2.222072 28 H 6.834118 6.000723 6.335574 7.347311 5.974107 29 H 8.645800 7.175784 8.469177 3.458500 1.975372 30 H 4.492536 4.499570 4.969687 5.320830 4.922866 31 H 9.937949 9.883841 10.760069 3.712395 4.314302 32 H 10.112696 9.583565 10.762549 2.552481 3.783614 33 H 9.543305 8.746013 9.854659 3.058008 2.575110 34 H 7.550224 7.875328 8.500978 3.912523 4.261231 35 H 7.989073 8.060477 8.921725 3.392661 4.404423 36 H 8.611551 7.196203 8.155030 5.850231 4.261777 37 H 4.427804 4.485038 4.382268 7.112048 6.199448 38 H 10.832147 9.712649 11.077545 2.486007 2.638718 39 O 6.191735 5.217186 6.509337 4.778361 5.454002 40 H 6.203874 5.200524 6.464323 5.633331 6.318381 41 O 5.070372 6.146809 6.409665 6.231303 6.885305 42 H 5.869685 7.022514 7.303656 6.067394 6.883019 26 27 28 29 30 26 C 0.000000 27 C 1.533401 0.000000 28 H 7.402832 6.670081 0.000000 29 H 3.909822 2.709097 4.255023 0.000000 30 H 5.267160 5.304554 4.260082 4.285742 0.000000 31 H 1.090254 2.188292 7.713626 4.465755 5.805429 32 H 1.092145 2.147916 8.367094 4.696627 6.004436 33 H 2.160575 1.093763 5.889903 2.183189 5.079181 34 H 2.193249 3.046629 6.308100 4.056386 3.594485 35 H 2.199275 3.379912 7.628685 4.935007 4.328644 36 H 6.080877 4.981011 2.479082 2.417212 4.916586 37 H 7.054497 6.768916 2.485469 4.923023 2.425639 38 H 2.178246 1.091178 7.454591 3.337373 6.374301 39 O 5.726567 6.105516 7.910978 6.277869 4.057384 40 H 6.654340 7.047630 8.589602 7.169656 4.750364 41 O 5.983789 6.803015 8.084344 7.155613 3.830327 42 H 5.520173 6.515259 8.465625 7.208944 4.260477 31 32 33 34 35 31 H 0.000000 32 H 1.757179 0.000000 33 H 2.443287 3.040489 0.000000 34 H 2.396624 3.026193 3.034881 0.000000 35 H 2.768859 2.367489 3.891748 1.745711 0.000000 36 H 6.415074 6.986272 4.168980 5.719969 6.946568 37 H 7.441431 7.944661 6.217579 5.436631 6.553720 38 H 2.618199 2.414576 1.759406 4.040899 4.214858 39 O 6.618045 5.738450 6.611995 4.994143 4.079857 40 H 7.539389 6.612568 7.567606 5.905265 4.944838 41 O 6.520648 6.192390 7.087885 4.478939 3.890571 42 H 5.972130 5.665421 6.847994 4.093960 3.350558 36 37 38 39 40 36 H 0.000000 37 H 4.280029 0.000000 38 H 5.527203 7.762186 0.000000 39 O 7.888750 6.259578 6.943997 0.000000 40 H 8.698980 6.831739 7.862507 0.959921 0.000000 41 O 8.507026 6.001788 7.778738 2.723542 2.998208 42 H 8.708479 6.503564 7.451350 3.174909 3.550495 41 42 41 O 0.000000 42 H 0.959729 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3786720 0.2106278 0.1534263 Leave Link 202 at Fri Mar 2 18:47:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2045.3160845578 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031321255 Hartrees. Nuclear repulsion after empirical dispersion term = 2045.3129524322 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 389.303 Ang**2 GePol: Cavity volume = 490.852 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150808399 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2045.2978715923 Hartrees. Leave Link 301 at Fri Mar 2 18:47:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44563 LenP2D= 96397. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 18:47:07 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 18:47:07 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 0.000028 -0.000021 Rot= 1.000000 0.000039 -0.000022 -0.000015 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45941153087 Leave Link 401 at Fri Mar 2 18:47:16 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2169 83. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-14 for 1474 1444. E= -1479.00336151231 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00336151231 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.62D-04 OVMax= 1.00D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1479.00339915476 Delta-E= -0.000037642450 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00339915476 IErMin= 2 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.03D-04 DE=-3.76D-05 OVMax= 3.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.11D+00 E= -1479.00340101150 Delta-E= -0.000001856731 Rises=F Damp=F DIIS: error= 7.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00340101150 IErMin= 3 ErrMin= 7.93D-06 ErrMax= 7.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 8.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.341D+00 0.701D+00 Coeff: -0.424D-01 0.341D+00 0.701D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=6.31D-05 DE=-1.86D-06 OVMax= 9.33D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.83D-07 CP: 1.00D+00 1.12D+00 9.41D-01 E= -1479.00340116071 Delta-E= -0.000000149213 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00340116071 IErMin= 4 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.100D+00 0.381D+00 0.718D+00 Coeff: 0.161D-02-0.100D+00 0.381D+00 0.718D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=3.01D-05 DE=-1.49D-07 OVMax= 5.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.13D+00 1.07D+00 7.97D-01 E= -1479.00340123096 Delta-E= -0.000000070249 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00340123096 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.511D-01 0.940D-01 0.243D+00 0.712D+00 Coeff: 0.251D-02-0.511D-01 0.940D-01 0.243D+00 0.712D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=7.65D-06 DE=-7.02D-08 OVMax= 9.86D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.47D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.41D-01 8.65D-01 E= -1479.00340123326 Delta-E= -0.000000002301 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00340123326 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-03-0.990D-02-0.523D-02 0.179D-01 0.296D+00 0.701D+00 Coeff: 0.876D-03-0.990D-02-0.523D-02 0.179D-01 0.296D+00 0.701D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=1.96D-06 DE=-2.30D-09 OVMax= 3.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.12D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.48D-01 9.40D-01 CP: 8.95D-01 E= -1479.00340123367 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00340123367 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04 0.376D-02-0.164D-01-0.291D-01 0.172D-01 0.285D+00 Coeff-Com: 0.739D+00 Coeff: -0.211D-04 0.376D-02-0.164D-01-0.291D-01 0.172D-01 0.285D+00 Coeff: 0.739D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=6.91D-07 DE=-4.15D-10 OVMax= 1.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.13D+00 1.10D+00 8.51D-01 9.62D-01 CP: 9.77D-01 8.62D-01 E= -1479.00340123368 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00340123368 IErMin= 8 ErrMin= 2.99D-08 ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04 0.219D-02-0.631D-02-0.129D-01-0.121D-01 0.676D-01 Coeff-Com: 0.291D+00 0.671D+00 Coeff: -0.657D-04 0.219D-02-0.631D-02-0.129D-01-0.121D-01 0.676D-01 Coeff: 0.291D+00 0.671D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=1.23D-07 DE=-5.00D-12 OVMax= 3.48D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00340123 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473722488276D+03 PE=-7.569988999378D+03 EE= 2.571965238276D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 19:03:16 2018, MaxMem= 3087007744 cpu: 11458.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:03:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60540064D+02 Leave Link 801 at Fri Mar 2 19:03:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:03:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:03:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:03:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:03:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44563 LenP2D= 96397. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Fri Mar 2 19:03:39 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:03:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:08:24 2018, MaxMem= 3087007744 cpu: 3415.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.91902305D-01-2.14141010D-01 1.15280846D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000740585 0.000001470 0.000210996 2 6 -0.000060443 -0.000004107 0.000082835 3 6 0.000020216 0.000382595 -0.000060624 4 6 0.000062375 -0.000406358 0.000181693 5 6 0.000203246 0.000324790 -0.000066236 6 6 0.000245225 -0.000498242 0.000176522 7 6 0.000327077 -0.000144508 0.000025664 8 8 -0.000173117 -0.000358827 0.000417142 9 14 0.000183129 -0.000029967 -0.000014947 10 1 -0.000035604 0.000000341 0.000014474 11 6 -0.000225080 0.000059913 -0.000024558 12 6 -0.000370887 0.000178702 -0.000136792 13 6 0.000001901 0.000134360 -0.000126566 14 6 -0.000023450 0.000124084 -0.000183628 15 6 0.000045408 0.000079827 -0.000066594 16 6 -0.000021888 0.000063935 -0.000166138 17 6 0.000040126 0.000022214 -0.000047962 18 6 0.000012322 0.000016800 -0.000103633 19 1 -0.000003737 0.000013144 -0.000019979 20 1 0.000005455 0.000005208 -0.000001169 21 1 -0.000002640 0.000005517 -0.000017247 22 1 0.000005115 -0.000001923 0.000000993 23 1 0.000001297 -0.000002026 -0.000006506 24 1 -0.000045135 -0.000001504 -0.000016906 25 1 -0.000033732 0.000028058 -0.000029656 26 6 -0.000174464 -0.000016371 0.000154791 27 6 -0.000253504 0.000208699 0.000056990 28 1 0.000039250 -0.000018020 -0.000000698 29 1 -0.000018673 0.000060741 -0.000006215 30 1 0.000007364 -0.000053252 0.000024650 31 1 -0.000011112 -0.000000406 0.000034584 32 1 -0.000008014 -0.000019842 0.000004917 33 1 -0.000018182 0.000030443 0.000012548 34 1 -0.000036363 0.000001226 -0.000014091 35 1 -0.000006958 0.000020058 -0.000012190 36 1 0.000012970 0.000053199 -0.000017395 37 1 0.000038862 -0.000069831 0.000016143 38 1 -0.000019189 0.000017654 0.000004156 39 8 0.000765556 -0.000241197 -0.000035046 40 1 0.000073149 -0.000006289 -0.000020781 41 8 0.000174950 0.000049710 -0.000255076 42 1 0.000017764 -0.000010016 0.000031536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765556 RMS 0.000161337 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:08:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 300 Point Number: 136 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.498734 -0.254010 -1.165769 2 6 1.622637 -0.439351 0.669534 3 6 2.863307 -0.479828 1.313674 4 6 0.482508 -0.538940 1.470352 5 6 2.956484 -0.599432 2.693036 6 6 0.573020 -0.636939 2.851226 7 6 1.810968 -0.666076 3.471468 8 8 -0.289912 -0.438477 -1.141063 9 14 -1.656040 0.379456 -1.342036 10 1 1.228379 1.049986 -1.607425 11 6 1.526103 -1.837380 -2.137862 12 6 3.336757 -0.026826 -1.577930 13 6 -2.414542 0.949550 0.261604 14 6 -3.398404 0.206042 0.918836 15 6 -1.929455 2.098977 0.892444 16 6 -3.876940 0.593600 2.164260 17 6 -2.404069 2.492459 2.135804 18 6 -3.378360 1.736677 2.774610 19 1 -3.794143 -0.686142 0.447352 20 1 -1.161270 2.692521 0.407106 21 1 -4.639796 0.005175 2.658893 22 1 -2.012408 3.384851 2.607820 23 1 -3.749036 2.039949 3.745888 24 1 3.316226 0.473398 -2.554118 25 1 3.879192 0.641015 -0.909524 26 6 2.930601 -2.157442 -2.642388 27 6 3.939466 -1.410134 -1.762025 28 1 1.884882 -0.744632 4.548742 29 1 3.782966 -0.419168 0.754461 30 1 -0.492809 -0.541353 1.019782 31 1 3.113386 -3.232246 -2.648658 32 1 3.036654 -1.804862 -3.670601 33 1 4.040927 -1.926816 -0.803348 34 1 1.147652 -2.586387 -1.439292 35 1 0.787685 -1.756731 -2.932477 36 1 3.933735 -0.630917 3.157656 37 1 -0.336814 -0.692228 3.435693 38 1 4.926864 -1.391672 -2.226109 39 8 -1.296648 1.688060 -2.273534 40 1 -2.015098 2.291465 -2.476465 41 8 -2.805583 -0.566519 -2.033388 42 1 -2.509151 -1.219066 -2.671659 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.15712 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. Point Number137 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:08:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.496009 -0.254035 -1.164957 2 6 0 1.622149 -0.439403 0.670255 3 6 0 2.863553 -0.476041 1.313149 4 6 0 0.483066 -0.542979 1.472177 5 6 0 2.958602 -0.596200 2.692324 6 6 0 0.575426 -0.641877 2.852885 7 6 0 1.814126 -0.667488 3.471835 8 8 0 -0.291228 -0.441137 -1.138034 9 14 0 -1.655373 0.379272 -1.342112 10 1 0 1.224185 1.049998 -1.605799 11 6 0 1.523997 -1.836899 -2.138013 12 6 0 3.333174 -0.025113 -1.579269 13 6 0 -2.414577 0.950832 0.260359 14 6 0 -3.398728 0.207278 0.917069 15 6 0 -1.929030 2.099729 0.891782 16 6 0 -3.877201 0.594283 2.162648 17 6 0 -2.403657 2.492684 2.135311 18 6 0 -3.378249 1.736869 2.773614 19 1 0 -3.794669 -0.684541 0.445057 20 1 0 -1.160515 2.693191 0.406878 21 1 0 -4.640256 0.005832 2.656941 22 1 0 -2.011729 3.384658 2.607891 23 1 0 -3.748858 2.039725 3.745047 24 1 0 3.310898 0.473401 -2.556312 25 1 0 3.875536 0.644568 -0.912646 26 6 0 2.928927 -2.157589 -2.640902 27 6 0 3.937089 -1.408083 -1.761498 28 1 0 1.889389 -0.746748 4.548965 29 1 0 3.782413 -0.411926 0.753031 30 1 0 -0.492760 -0.547699 1.022513 31 1 0 3.112133 -3.232329 -2.644702 32 1 0 3.035633 -1.807232 -3.669794 33 1 0 4.038921 -1.923263 -0.802055 34 1 0 1.143602 -2.586231 -1.440919 35 1 0 0.786889 -1.754650 -2.933739 36 1 0 3.936440 -0.624621 3.155904 37 1 0 -0.333551 -0.700610 3.438347 38 1 0 4.924496 -1.389520 -2.225557 39 8 0 -1.291042 1.686309 -2.273807 40 1 0 -2.007405 2.291332 -2.479238 41 8 0 -2.804455 -0.565888 -2.035169 42 1 0 -2.506659 -1.221412 -2.669741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848858 0.000000 3 C 2.839097 1.398477 0.000000 4 C 2.839721 1.396895 2.386732 0.000000 5 C 4.139428 2.428879 1.387658 2.760411 0.000000 6 C 4.140163 2.429094 2.762936 1.387324 2.389015 7 C 4.666046 2.817398 2.407877 2.405381 1.386558 8 O 1.797206 2.632665 3.995267 2.724537 5.025642 9 Si 3.219265 3.932176 5.310618 3.652902 6.206205 10 H 1.403115 2.749021 3.679209 3.544117 4.918539 11 C 1.858246 3.138311 3.944219 3.973819 5.189371 12 C 1.897165 2.856502 2.964787 4.207448 4.325846 13 C 4.333118 4.289047 5.568033 3.477975 6.097443 14 C 5.339110 5.068365 6.311891 3.992412 6.649267 15 C 4.636946 4.371171 5.457196 3.624772 5.865060 16 C 6.376832 5.791252 6.877863 4.558733 6.958880 17 C 5.800313 5.191401 6.101867 4.241246 6.213316 18 C 6.575289 5.845020 6.781594 4.669176 6.753184 19 H 5.546958 5.427036 6.717810 4.401594 7.117912 20 H 4.267778 4.198302 5.201777 3.782726 5.745475 21 H 7.233822 6.585049 7.638398 5.287087 7.622751 22 H 6.307035 5.619870 6.352143 4.789591 6.368559 23 H 7.541757 6.666943 7.481122 5.453942 7.283292 24 H 2.399761 3.754440 4.009275 5.025772 5.368085 25 H 2.556032 2.959447 2.689617 4.313525 3.921235 26 C 2.802711 3.952669 4.297255 5.050408 5.557167 27 C 2.765242 3.494383 3.387424 4.809921 4.631751 28 H 5.748601 3.900034 3.390100 3.389084 2.147788 29 H 2.988520 2.162024 1.078029 3.379354 2.115060 30 H 2.970937 2.146777 3.369635 1.074456 3.834386 31 H 3.697532 4.583604 4.829441 5.576136 5.954544 32 H 3.325217 4.764968 5.160562 5.878247 6.476810 33 H 3.063400 3.195360 2.819580 4.440880 3.890870 34 H 2.374760 3.048759 3.872470 3.619021 4.933370 35 H 2.425549 3.926360 4.897288 4.579579 6.140922 36 H 4.976231 3.401279 2.137500 3.842836 1.082535 37 H 4.973643 3.399312 3.845565 2.134839 3.377236 38 H 3.764137 4.493768 4.195757 5.840905 5.355338 39 O 3.572413 4.655410 5.899379 4.706334 6.923278 40 H 4.525499 5.527195 6.765116 5.463465 7.729432 41 O 4.398694 5.189426 6.583739 4.807264 7.454054 42 H 4.384239 5.367884 6.727420 5.153079 7.681908 6 7 8 9 10 6 C 0.000000 7 C 1.384967 0.000000 8 O 4.088865 5.072932 0.000000 9 Si 4.859755 6.025548 1.604871 0.000000 10 H 4.812816 5.392602 2.176871 2.968376 0.000000 11 C 5.218901 5.737778 2.498629 3.956420 2.950815 12 C 5.256383 5.313549 3.674786 5.010526 2.367362 13 C 4.265915 5.551078 2.898568 1.863059 4.090595 14 C 4.501372 5.870766 3.781593 2.858806 5.333513 15 C 4.199360 5.322159 3.641229 2.832869 4.157236 16 C 4.672302 5.974717 4.982549 4.155249 6.358695 17 C 4.383528 5.437157 4.876930 4.137501 5.407262 18 C 4.614787 5.764478 5.438235 4.663751 6.390106 19 H 4.989707 6.373402 3.852210 2.983665 5.692409 20 H 4.485435 5.434760 3.600893 2.942461 3.526719 21 H 5.259397 6.540372 5.789271 5.004139 7.324814 22 H 4.792324 5.639455 5.623947 4.976129 5.803185 23 H 5.165885 6.192773 6.477218 5.746214 7.371720 24 H 6.163284 6.315102 3.977839 5.113412 2.364384 25 H 5.169613 5.019420 4.311784 5.553898 2.770288 26 C 6.165878 6.389737 3.946418 5.397993 3.777062 27 C 5.760242 5.695896 4.382050 5.886099 3.664186 28 H 2.148065 1.082661 6.098397 6.966926 6.446077 29 H 3.840187 3.366209 4.491273 5.880913 3.774365 30 H 2.121356 3.366787 2.172541 2.793278 3.522579 31 H 6.585499 6.758348 4.652275 6.121235 4.793954 32 H 7.067957 7.334437 4.398184 5.674895 3.962976 33 H 5.195800 4.979239 4.589092 6.165899 4.172412 34 H 4.747640 5.316609 2.598442 4.078999 3.640857 35 H 5.896439 6.577881 2.472288 3.612692 3.133800 36 H 3.374690 2.146128 6.028660 7.246263 5.730139 37 H 1.082799 2.148194 4.583926 5.076037 5.561886 38 H 6.727850 6.531157 5.411646 6.870501 4.475226 39 O 5.931874 6.942250 2.610678 1.645946 2.679085 40 H 6.611072 7.666420 3.494350 2.252322 3.570291 41 O 5.943268 7.188095 2.671464 1.641354 4.361809 42 H 6.350946 7.529607 2.804121 2.247105 4.495607 11 12 13 14 15 11 C 0.000000 12 C 2.620665 0.000000 13 C 5.388506 6.113374 0.000000 14 C 6.143729 7.183607 1.397388 0.000000 15 C 6.049801 6.189656 1.398004 2.396252 0.000000 16 C 7.319786 8.147092 2.425922 1.389308 2.770711 17 C 7.241067 7.283450 2.427523 2.774412 1.387821 18 C 7.805633 8.191176 2.804098 2.405583 2.402747 19 H 6.023984 7.439011 2.147839 1.083930 3.381172 20 H 5.848486 5.614909 2.151733 3.383735 1.085332 21 H 8.024042 9.028954 3.404449 2.146887 3.853691 22 H 7.892377 7.597818 3.405392 3.857252 2.145439 23 H 8.800091 9.097641 3.887035 3.387907 3.384744 24 H 2.950504 1.097099 6.398644 7.560045 6.480057 25 H 3.631658 1.089502 6.405877 7.513588 6.250316 26 C 1.526293 2.416182 6.828809 7.634852 7.362361 27 C 2.479650 1.520042 7.070789 7.974856 7.331849 28 H 6.785102 6.337232 6.308569 6.485755 6.004810 29 H 3.935622 2.406462 6.364159 7.209654 6.240853 30 H 3.964627 4.656193 2.553401 3.004290 3.014770 31 H 2.173968 3.386774 7.515500 8.179757 8.145606 32 H 2.152272 2.763110 7.263457 8.154665 7.792317 33 H 2.849050 2.169127 7.144004 7.925479 7.393916 34 H 1.091851 3.372342 5.297717 5.830657 6.069661 35 H 1.087783 3.362953 5.269847 6.016417 6.071826 36 H 5.942647 4.810945 7.155533 7.714216 6.852158 37 H 5.986437 6.251211 4.142166 4.071414 4.107608 38 H 3.430919 2.193536 8.094382 9.038912 8.298402 39 O 4.511749 4.979431 2.867971 4.100191 3.255595 40 H 5.443301 5.890471 3.077032 4.220659 3.377371 41 O 4.512376 6.178250 2.778830 3.109124 4.054495 42 H 4.111903 6.060026 3.648646 3.962594 4.903885 16 17 18 19 20 16 C 0.000000 17 C 2.403332 0.000000 18 C 1.388429 1.388711 0.000000 19 H 2.142970 3.858319 3.385086 0.000000 20 H 3.855973 2.138477 3.381469 4.283608 0.000000 21 H 1.082983 3.385100 2.145405 2.466589 4.938955 22 H 3.385915 1.082847 2.147103 4.941164 2.459095 23 H 2.147036 2.146156 1.082938 4.279446 4.274331 24 H 8.599533 7.664527 8.645759 7.799879 5.805300 25 H 8.340557 7.220377 8.209692 7.902021 5.594624 26 C 8.773270 8.536610 9.179557 7.543193 7.038649 27 C 8.970592 8.402748 9.163632 8.072948 6.892596 28 H 6.383294 5.894904 6.088369 7.011023 6.188051 29 H 7.852972 6.972440 7.744363 7.588236 5.847574 30 H 3.749463 3.759492 4.075740 3.354815 3.365751 31 H 9.306147 9.276219 9.806944 7.983843 7.917036 32 H 9.357987 9.042919 9.757870 8.052667 7.381106 33 H 8.820005 8.344790 9.010904 8.028378 7.057429 34 H 6.950527 7.153170 7.543117 5.617815 6.049431 35 H 7.296875 7.342663 7.881178 5.792415 5.893675 36 H 7.970274 7.138349 7.695937 8.192821 6.674127 37 H 3.982664 4.022483 3.956432 4.575956 4.625101 38 H 10.033030 9.369659 10.183398 9.146202 7.786245 39 O 5.250036 4.618276 5.462184 4.391047 2.866518 40 H 5.284243 4.635906 5.457023 4.538902 3.034532 41 O 4.485359 5.187331 5.362492 2.673223 4.391780 42 H 5.341079 6.074014 6.256294 3.413088 5.157695 21 22 23 24 25 21 H 0.000000 22 H 4.281124 0.000000 23 H 2.472911 2.473779 0.000000 24 H 9.519321 7.967105 9.591697 0.000000 25 H 9.255736 7.386620 9.042784 1.746354 0.000000 26 C 9.488944 9.092657 10.148428 2.659918 3.425642 27 C 9.751544 8.800589 10.063956 2.136311 2.222097 28 H 6.839766 6.004582 6.340390 7.348089 5.975762 29 H 8.645273 7.171237 8.466569 3.458017 1.974673 30 H 4.492157 4.503790 4.970828 5.321508 4.924262 31 H 9.934417 9.880699 10.756237 3.712109 4.314294 32 H 10.111085 9.583366 10.761424 2.552821 3.783996 33 H 9.540135 8.741402 9.850427 3.058011 2.575399 34 H 7.547467 7.874039 8.498816 3.911856 4.263872 35 H 7.988047 8.059430 8.920564 3.387814 4.402363 36 H 8.614299 7.194119 8.155344 5.850330 4.262353 37 H 4.433662 4.493924 4.389513 7.113104 6.201376 38 H 10.829140 9.709079 11.074064 2.486679 2.638478 39 O 6.193021 5.218693 6.510942 4.767474 5.443484 40 H 6.207717 5.203293 6.468206 5.620957 6.306745 41 O 5.070791 6.147620 6.410305 6.224889 6.880955 42 H 5.867871 7.022410 7.302574 6.060464 6.877622 26 27 28 29 30 26 C 0.000000 27 C 1.533460 0.000000 28 H 7.400358 6.667262 0.000000 29 H 3.910825 2.709079 4.254969 0.000000 30 H 5.265007 5.302315 4.260295 4.285809 0.000000 31 H 1.090250 2.188258 7.708571 4.466378 5.800945 32 H 1.092133 2.147914 8.365793 4.697439 6.004475 33 H 2.160637 1.093760 5.885413 2.183627 5.075171 34 H 2.193418 3.048668 6.310198 4.062553 3.591906 35 H 2.199191 3.379056 7.630349 4.936430 4.329684 36 H 6.080134 4.979423 2.479102 2.417180 4.916816 37 H 7.051512 6.765891 2.485370 4.922949 2.425898 38 H 2.178242 1.091177 7.451119 3.336469 6.372228 39 O 5.720005 6.096810 7.911076 6.269313 4.061253 40 H 6.647286 7.038312 8.591308 7.160808 4.755682 41 O 5.980977 6.799456 8.087997 7.154340 3.833234 42 H 5.515692 6.510119 8.465239 7.205767 4.259393 31 32 33 34 35 31 H 0.000000 32 H 1.757147 0.000000 33 H 2.442936 3.040391 0.000000 34 H 2.396175 3.025641 3.038182 0.000000 35 H 2.770169 2.366725 3.892071 1.745646 0.000000 36 H 6.413007 6.985712 4.166823 5.725263 6.948408 37 H 7.435444 7.943656 6.212439 5.435511 6.555140 38 H 2.618451 2.414147 1.759398 4.042640 4.213625 39 O 6.611998 5.733561 6.603300 4.987564 4.073513 40 H 7.533119 6.606654 7.558691 5.898947 4.938079 41 O 6.518240 6.190279 7.084831 4.474602 3.888230 42 H 5.967851 5.662181 6.842914 4.086214 3.346864 36 37 38 39 40 36 H 0.000000 37 H 4.279997 0.000000 38 H 5.524622 7.758960 0.000000 39 O 7.883446 6.264414 6.935126 0.000000 40 H 8.694073 6.838956 7.852661 0.959912 0.000000 41 O 8.508251 6.006903 7.775043 2.723923 2.999366 42 H 8.706769 6.504028 7.446317 3.176371 3.553157 41 42 41 O 0.000000 42 H 0.959727 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3785357 0.2107662 0.1534993 Leave Link 202 at Fri Mar 2 19:08:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2045.5452795083 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031334491 Hartrees. Nuclear repulsion after empirical dispersion term = 2045.5421460592 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-07 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 389.247 Ang**2 GePol: Cavity volume = 490.767 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150799581 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2045.5270661010 Hartrees. Leave Link 301 at Fri Mar 2 19:08:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44566 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 19:08:28 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:08:29 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 0.000030 -0.000023 Rot= 1.000000 0.000041 -0.000023 -0.000016 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45944539235 Leave Link 401 at Fri Mar 2 19:08:37 2018, MaxMem= 3087007744 cpu: 99.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 1140 265. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-14 for 2023 1966. E= -1479.00341610749 DIIS: error= 2.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00341610749 IErMin= 1 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-05 BMatP= 3.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=7.10D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1479.00345373933 Delta-E= -0.000037631847 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00345373933 IErMin= 2 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-07 BMatP= 3.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-01 0.109D+01 Coeff: -0.945D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=9.30D-05 DE=-3.76D-05 OVMax= 3.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.11D+00 E= -1479.00345563645 Delta-E= -0.000001897112 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00345563645 IErMin= 3 ErrMin= 8.27D-06 ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 7.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.309D+00 0.730D+00 Coeff: -0.395D-01 0.309D+00 0.730D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=5.88D-05 DE=-1.90D-06 OVMax= 8.85D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 1.12D+00 9.55D-01 E= -1479.00345576843 Delta-E= -0.000000131980 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00345576843 IErMin= 4 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.103D+00 0.406D+00 0.695D+00 Coeff: 0.180D-02-0.103D+00 0.406D+00 0.695D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=2.98D-05 DE=-1.32D-07 OVMax= 5.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.13D+00 1.08D+00 7.80D-01 E= -1479.00345583909 Delta-E= -0.000000070666 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00345583909 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 8.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.511D-01 0.100D+00 0.235D+00 0.713D+00 Coeff: 0.251D-02-0.511D-01 0.100D+00 0.235D+00 0.713D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.94D-06 DE=-7.07D-08 OVMax= 9.76D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.31D-08 CP: 1.00D+00 1.13D+00 1.11D+00 8.24D-01 8.59D-01 E= -1479.00345584129 Delta-E= -0.000000002201 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00345584129 IErMin= 6 ErrMin= 3.41D-07 ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.945D-02-0.581D-02 0.165D-01 0.292D+00 0.705D+00 Coeff: 0.848D-03-0.945D-02-0.581D-02 0.165D-01 0.292D+00 0.705D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=1.61D-06 DE=-2.20D-09 OVMax= 3.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.13D+00 1.11D+00 8.30D-01 9.33D-01 CP: 9.07D-01 E= -1479.00345584156 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00345584156 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04 0.387D-02-0.176D-01-0.282D-01 0.181D-01 0.293D+00 Coeff-Com: 0.731D+00 Coeff: -0.243D-04 0.387D-02-0.176D-01-0.282D-01 0.181D-01 0.293D+00 Coeff: 0.731D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=6.22D-07 DE=-2.70D-10 OVMax= 1.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.62D-09 CP: 1.00D+00 1.13D+00 1.11D+00 8.33D-01 9.54D-01 CP: 9.86D-01 8.58D-01 E= -1479.00345584162 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00345584162 IErMin= 8 ErrMin= 3.01D-08 ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04 0.220D-02-0.678D-02-0.125D-01-0.113D-01 0.718D-01 Coeff-Com: 0.288D+00 0.668D+00 Coeff: -0.647D-04 0.220D-02-0.678D-02-0.125D-01-0.113D-01 0.718D-01 Coeff: 0.288D+00 0.668D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.23D-07 DE=-5.37D-11 OVMax= 3.24D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00345584 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473724568013D+03 PE=-7.570448813954D+03 EE= 2.572193723998D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 19:24:39 2018, MaxMem= 3087007744 cpu: 11473.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:24:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60789106D+02 Leave Link 801 at Fri Mar 2 19:24:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:24:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:24:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:24:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:24:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44566 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Fri Mar 2 19:25:02 2018, MaxMem= 3087007744 cpu: 260.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:25:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:29:47 2018, MaxMem= 3087007744 cpu: 3420.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.86821650D-01-2.10874832D-01 1.15914952D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000672508 -0.000016359 0.000206472 2 6 -0.000049313 -0.000005848 0.000081313 3 6 0.000025783 0.000371564 -0.000054299 4 6 0.000069537 -0.000398172 0.000169655 5 6 0.000196746 0.000319994 -0.000057857 6 6 0.000240652 -0.000485420 0.000165777 7 6 0.000316683 -0.000137723 0.000023995 8 8 -0.000176283 -0.000342082 0.000386125 9 14 0.000149921 -0.000033820 -0.000020052 10 1 -0.000033425 -0.000000749 0.000013540 11 6 -0.000196881 0.000043140 -0.000004221 12 6 -0.000340522 0.000167179 -0.000128265 13 6 -0.000008288 0.000122595 -0.000119371 14 6 -0.000037796 0.000122475 -0.000170652 15 6 0.000039316 0.000070191 -0.000066251 16 6 -0.000031138 0.000071298 -0.000153854 17 6 0.000040213 0.000020805 -0.000048165 18 6 0.000011714 0.000023216 -0.000096565 19 1 -0.000005487 0.000013083 -0.000018392 20 1 0.000004840 0.000003870 -0.000001576 21 1 -0.000003528 0.000006750 -0.000015948 22 1 0.000005575 -0.000002014 0.000000407 23 1 0.000001779 -0.000001104 -0.000006204 24 1 -0.000042093 -0.000001138 -0.000015759 25 1 -0.000031312 0.000026244 -0.000027919 26 6 -0.000152819 -0.000013520 0.000145737 27 6 -0.000223879 0.000199621 0.000045369 28 1 0.000037735 -0.000017010 -0.000000612 29 1 -0.000018332 0.000058755 -0.000004918 30 1 0.000008490 -0.000052300 0.000022979 31 1 -0.000008617 -0.000000778 0.000031485 32 1 -0.000007875 -0.000017323 0.000003725 33 1 -0.000014916 0.000028816 0.000011029 34 1 -0.000031662 -0.000001652 -0.000008554 35 1 -0.000008309 0.000015725 -0.000010239 36 1 0.000011752 0.000052135 -0.000015961 37 1 0.000039934 -0.000068523 0.000014617 38 1 -0.000017182 0.000017488 0.000002400 39 8 0.000706229 -0.000226910 -0.000031627 40 1 0.000068467 -0.000008304 -0.000020486 41 8 0.000123256 0.000086763 -0.000245971 42 1 0.000013542 -0.000010956 0.000019093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706229 RMS 0.000151252 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:29:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000020176 Current lowest Hessian eigenvalue = 0.0000000800 Pt137 Step number 1 out of a maximum of 300 Point Number: 137 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.496009 -0.254035 -1.164957 2 6 1.622149 -0.439403 0.670255 3 6 2.863553 -0.476041 1.313149 4 6 0.483066 -0.542979 1.472177 5 6 2.958602 -0.596200 2.692324 6 6 0.575426 -0.641877 2.852885 7 6 1.814126 -0.667488 3.471835 8 8 -0.291228 -0.441137 -1.138034 9 14 -1.655373 0.379272 -1.342112 10 1 1.224185 1.049998 -1.605799 11 6 1.523997 -1.836899 -2.138013 12 6 3.333174 -0.025113 -1.579269 13 6 -2.414577 0.950832 0.260359 14 6 -3.398728 0.207278 0.917069 15 6 -1.929030 2.099729 0.891782 16 6 -3.877201 0.594283 2.162648 17 6 -2.403657 2.492684 2.135311 18 6 -3.378249 1.736869 2.773614 19 1 -3.794669 -0.684541 0.445057 20 1 -1.160515 2.693191 0.406878 21 1 -4.640256 0.005832 2.656941 22 1 -2.011729 3.384658 2.607891 23 1 -3.748858 2.039725 3.745047 24 1 3.310898 0.473401 -2.556312 25 1 3.875536 0.644568 -0.912646 26 6 2.928927 -2.157589 -2.640902 27 6 3.937089 -1.408083 -1.761498 28 1 1.889389 -0.746748 4.548965 29 1 3.782413 -0.411926 0.753031 30 1 -0.492760 -0.547699 1.022513 31 1 3.112133 -3.232329 -2.644702 32 1 3.035633 -1.807232 -3.669794 33 1 4.038921 -1.923263 -0.802055 34 1 1.143602 -2.586231 -1.440919 35 1 0.786889 -1.754650 -2.933739 36 1 3.936440 -0.624621 3.155904 37 1 -0.333551 -0.700610 3.438347 38 1 4.924496 -1.389520 -2.225557 39 8 -1.291042 1.686309 -2.273807 40 1 -2.007405 2.291332 -2.479238 41 8 -2.804455 -0.565888 -2.035169 42 1 -2.506659 -1.221412 -2.669741 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.26862 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. Point Number138 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:29:48 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.493378 -0.254128 -1.164118 2 6 0 1.621740 -0.439472 0.670994 3 6 0 2.863865 -0.472146 1.312655 4 6 0 0.483717 -0.547168 1.473990 5 6 0 2.960781 -0.592835 2.691642 6 6 0 0.577925 -0.646975 2.854530 7 6 0 1.817359 -0.668910 3.472208 8 8 0 -0.292630 -0.443823 -1.135065 9 14 0 -1.654801 0.379063 -1.342212 10 1 0 1.220006 1.049892 -1.604208 11 6 0 1.522031 -1.836575 -2.137968 12 6 0 3.329679 -0.023410 -1.580604 13 6 0 -2.414705 0.952068 0.259118 14 6 0 -3.399208 0.208564 0.915329 15 6 0 -1.928631 2.100422 0.891090 16 6 0 -3.877572 0.595080 2.161064 17 6 0 -2.403217 2.492909 2.134789 18 6 0 -3.378144 1.737139 2.772628 19 1 0 -3.795432 -0.682865 0.442816 20 1 0 -1.159764 2.693747 0.406587 21 1 0 -4.640866 0.006673 2.655036 22 1 0 -2.010952 3.384450 2.607903 23 1 0 -3.748638 2.039619 3.744221 24 1 0 3.305622 0.473432 -2.558474 25 1 0 3.871955 0.648104 -0.915760 26 6 0 2.927367 -2.157721 -2.639421 27 6 0 3.934867 -1.406001 -1.761052 28 1 0 1.893965 -0.748868 4.549191 29 1 0 3.781913 -0.404506 0.751641 30 1 0 -0.492600 -0.554283 1.025200 31 1 0 3.111079 -3.232377 -2.640869 32 1 0 3.034556 -1.809490 -3.668973 33 1 0 4.037185 -1.919689 -0.800863 34 1 0 1.139968 -2.586207 -1.442175 35 1 0 0.786078 -1.752974 -2.934674 36 1 0 3.939190 -0.618082 3.154200 37 1 0 -0.330179 -0.709269 3.440976 38 1 0 4.922238 -1.387259 -2.225176 39 8 0 -1.285553 1.684563 -2.274062 40 1 0 -1.999912 2.291032 -2.482143 41 8 0 -2.803622 -0.565012 -2.037030 42 1 0 -2.504750 -1.223174 -2.668354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848910 0.000000 3 C 2.839044 1.398453 0.000000 4 C 2.839878 1.396960 2.386790 0.000000 5 C 4.139430 2.428903 1.387647 2.760545 0.000000 6 C 4.140280 2.429081 2.762873 1.387345 2.389031 7 C 4.666105 2.817394 2.407813 2.405473 1.386537 8 O 1.796288 2.631858 3.994445 2.724070 5.024994 9 Si 3.216159 3.931758 5.309540 3.655428 6.206461 10 H 1.403168 2.748843 3.677901 3.545141 4.917639 11 C 1.858317 3.138807 3.945755 3.973275 5.190571 12 C 1.897022 2.856547 2.964674 4.207656 4.325785 13 C 4.330546 4.289395 5.567910 3.482021 6.099159 14 C 5.336252 5.068487 6.312473 3.995039 6.651841 15 C 4.634430 4.370885 5.455625 3.628902 5.865319 16 C 6.373782 5.790771 6.877917 4.560443 6.961015 17 C 5.797625 5.190552 6.099969 4.244186 6.213242 18 C 6.572279 5.844086 6.780497 4.671027 6.754059 19 H 5.544147 5.427435 6.719171 4.403731 7.121218 20 H 4.265706 4.198063 5.199368 3.787335 5.744735 21 H 7.230693 6.584505 7.638865 5.288002 7.625339 22 H 6.304580 5.618758 6.349397 4.792364 6.367412 23 H 7.538688 6.665701 7.479751 5.455112 7.283820 24 H 2.399542 3.754773 4.009352 5.026484 5.368385 25 H 2.556038 2.960419 2.690174 4.315059 3.922182 26 C 2.802946 3.951695 4.296987 5.048312 5.556097 27 C 2.764780 3.492791 3.386267 4.807653 4.629964 28 H 5.748665 3.900031 3.390052 3.389151 2.147774 29 H 2.988334 2.161961 1.078018 3.379385 2.115024 30 H 2.971081 2.146876 3.369753 1.074550 3.834626 31 H 3.696987 4.581145 4.828078 5.571844 5.951928 32 H 3.326961 4.765324 5.160836 5.877950 6.476350 33 H 3.062189 3.192458 2.817626 4.436881 3.888030 34 H 2.375038 3.050583 3.876875 3.618337 4.937341 35 H 2.425217 3.927399 4.898727 4.580580 6.142531 36 H 4.976176 3.401292 2.137501 3.842971 1.082535 37 H 4.973872 3.399349 3.845503 2.134885 3.377199 38 H 3.763896 4.492148 4.194112 5.838669 5.352899 39 O 3.565523 4.651583 5.893522 4.707316 6.919256 40 H 4.518640 5.523974 6.759584 5.465782 7.726138 41 O 4.395774 5.189699 6.584027 4.809799 7.455833 42 H 4.380274 5.365944 6.725660 5.152371 7.681075 6 7 8 9 10 6 C 0.000000 7 C 1.384993 0.000000 8 O 4.088520 5.072443 0.000000 9 Si 4.863174 6.027669 1.604856 0.000000 10 H 4.813727 5.392691 2.177004 2.963641 0.000000 11 C 5.218383 5.738009 2.497713 3.954054 2.950900 12 C 5.256558 5.313633 3.673741 5.006382 2.367119 13 C 4.271877 5.555347 2.897492 1.862806 4.085667 14 C 4.506665 5.875386 3.778962 2.858062 5.328512 15 C 4.205485 5.325769 3.640740 2.832967 4.152595 16 C 4.677077 5.979048 4.979518 4.154554 6.353694 17 C 4.389089 5.440502 4.875542 4.137391 5.402790 18 C 4.619652 5.768166 5.435720 4.663282 6.385295 19 H 4.994387 6.378153 3.849217 2.982669 5.687475 20 H 4.491370 5.437717 3.601799 2.942978 3.522621 21 H 5.263348 6.544682 5.785756 5.003325 7.319788 22 H 4.797446 5.642049 5.622998 4.976204 5.799235 23 H 5.169959 6.196002 6.474481 5.745729 7.366999 24 H 6.164110 6.315774 3.976791 5.108228 2.364894 25 H 5.171358 5.020971 4.310935 5.549709 2.769156 26 C 6.163256 6.387542 3.945746 5.395766 3.778297 27 C 5.757498 5.693343 4.380568 5.882710 3.664216 28 H 2.148074 1.082661 6.097952 6.969549 6.446245 29 H 3.840114 3.366136 4.490334 5.878441 3.772090 30 H 2.121571 3.367032 2.172311 2.797586 3.524228 31 H 6.580318 6.753872 4.650668 6.119038 4.794648 32 H 7.067005 7.333414 4.399534 5.673945 3.966347 33 H 5.191164 4.975060 4.586630 6.162469 4.171363 34 H 4.747440 5.318463 2.595470 4.075973 3.640588 35 H 5.897580 6.579277 2.473071 3.611012 3.132809 36 H 3.374720 2.146131 6.027972 7.246016 5.728747 37 H 1.082798 2.148144 4.583887 5.081140 5.563416 38 H 6.724916 6.528131 5.410477 6.867093 4.475693 39 O 5.933891 6.941651 2.610217 1.645909 2.670082 40 H 6.614922 7.667276 3.494118 2.252591 3.560769 41 O 5.947178 7.191381 2.670825 1.641292 4.357158 42 H 6.351152 7.529565 2.802114 2.246826 4.491441 11 12 13 14 15 11 C 0.000000 12 C 2.620270 0.000000 13 C 5.387063 6.110162 0.000000 14 C 6.141972 7.180628 1.397375 0.000000 15 C 6.048323 6.186256 1.397990 2.396312 0.000000 16 C 7.317810 8.144144 2.425865 1.389274 2.770787 17 C 7.239369 7.280255 2.427440 2.774403 1.387827 18 C 7.803660 8.188105 2.803977 2.405524 2.402758 19 H 6.022202 7.436150 2.147826 1.083932 3.381210 20 H 5.847273 5.611325 2.151760 3.383794 1.085327 21 H 8.021955 9.026137 3.404407 2.146871 3.853766 22 H 7.890777 7.594698 3.405332 3.857241 2.145448 23 H 8.798011 9.094637 3.886913 3.387845 3.384742 24 H 2.948585 1.097115 6.394533 7.555939 6.476418 25 H 3.631744 1.089501 6.402720 7.511051 6.246657 26 C 1.526289 2.416244 6.827155 7.632896 7.360504 27 C 2.479766 1.519991 7.068143 7.972358 7.328675 28 H 6.785245 6.337346 6.313679 6.491480 6.009359 29 H 3.937986 2.406058 6.362464 7.209102 6.237341 30 H 3.963414 4.656379 2.559386 3.007054 3.021196 31 H 2.173993 3.386653 7.513574 8.177436 8.143228 32 H 2.152310 2.763777 7.262957 8.153630 7.791971 33 H 2.849694 2.168971 7.141249 7.923050 7.390194 34 H 1.091810 3.373712 5.296176 5.828609 6.068354 35 H 1.087822 3.360775 5.269020 6.015545 6.070814 36 H 5.944277 4.810770 7.156734 7.716733 6.851515 37 H 5.985492 6.251498 4.150844 4.079246 4.117199 38 H 3.430874 2.193582 8.091656 9.036365 8.295146 39 O 4.505493 4.969751 2.868542 4.101015 3.256482 40 H 5.436882 5.879963 3.078862 4.223448 3.379366 41 O 4.509804 6.174062 2.779403 3.109593 4.055124 42 H 4.107619 6.055014 3.648271 3.961404 4.903861 16 17 18 19 20 16 C 0.000000 17 C 2.403366 0.000000 18 C 1.388430 1.388708 0.000000 19 H 2.142958 3.858312 3.385052 0.000000 20 H 3.856045 2.138503 3.381488 4.283640 0.000000 21 H 1.082981 3.385129 2.145416 2.466605 4.939025 22 H 3.385930 1.082845 2.147087 4.941156 2.459143 23 H 2.147022 2.146137 1.082937 4.279414 4.274337 24 H 8.595762 7.661322 8.642357 7.795494 5.801815 25 H 8.338155 7.217128 8.206956 7.899748 5.590299 26 C 8.770961 8.534434 9.177128 7.541313 7.037013 27 C 8.967805 8.399428 9.160443 8.070780 6.889257 28 H 6.389052 5.899512 6.093566 7.016831 6.191772 29 H 7.851965 6.968784 7.741928 7.588743 5.842808 30 H 3.750900 3.763910 4.078049 3.356248 3.373053 31 H 9.303184 9.273256 9.803676 7.981793 7.914925 32 H 9.356752 9.042326 9.756819 8.051387 7.381168 33 H 8.817055 8.340735 9.007183 8.026604 7.053369 34 H 6.948354 7.151661 7.541169 5.615521 6.048521 35 H 7.295858 7.341565 7.880034 5.791615 5.892678 36 H 7.972443 7.137478 7.696495 8.196351 6.672100 37 H 3.990426 4.032066 3.965059 4.582318 4.634247 38 H 10.030226 9.366285 10.180190 9.143967 7.782772 39 O 5.251274 4.619584 5.463587 4.391540 2.867081 40 H 5.287838 4.638908 5.460672 4.541292 3.035258 41 O 4.485886 5.187993 5.363095 2.673427 4.392384 42 H 5.339848 6.073695 6.255443 3.411330 5.158151 21 22 23 24 25 21 H 0.000000 22 H 4.281127 0.000000 23 H 2.472906 2.473731 0.000000 24 H 9.515526 7.964385 9.588508 0.000000 25 H 9.253655 7.383249 9.040197 1.746354 0.000000 26 C 9.486518 9.090493 10.145817 2.659436 3.425772 27 C 9.748882 8.797099 10.060645 2.136375 2.222122 28 H 6.845633 6.008436 6.345282 7.348857 5.977430 29 H 8.644952 7.166532 8.463952 3.457527 1.973910 30 H 4.492120 4.508209 4.972241 5.322162 4.925688 31 H 9.931300 9.877611 10.752629 3.711826 4.314286 32 H 10.109582 9.582970 10.760242 2.553119 3.784334 33 H 9.537436 8.736907 9.846470 3.058008 2.575668 34 H 7.545078 7.872748 8.496790 3.911212 4.266337 35 H 7.987049 8.058328 8.919364 3.383269 4.400435 36 H 8.617241 7.191863 8.155624 5.850424 4.262901 37 H 4.439854 4.503060 4.397068 7.114157 6.203348 38 H 10.826472 9.705513 11.070741 2.487309 2.638251 39 O 6.194308 5.220095 6.512494 4.756744 5.433150 40 H 6.211565 5.206174 6.472160 5.608760 6.295362 41 O 5.071269 6.148331 6.410930 6.218772 6.876933 42 H 5.866345 7.022316 7.301658 6.054004 6.872818 26 27 28 29 30 26 C 0.000000 27 C 1.533517 0.000000 28 H 7.397901 6.664554 0.000000 29 H 3.911945 2.709246 4.254917 0.000000 30 H 5.262760 5.300104 4.260525 4.285876 0.000000 31 H 1.090246 2.188231 7.703645 4.467213 5.796444 32 H 1.092122 2.147911 8.364453 4.698334 6.004302 33 H 2.160706 1.093758 5.881097 2.184311 5.071272 34 H 2.193580 3.050579 6.311956 4.068479 3.589141 35 H 2.199116 3.378262 7.631768 4.937845 4.330414 36 H 6.079500 4.978006 2.479122 2.417155 4.917060 37 H 7.048464 6.762924 2.485262 4.922875 2.426185 38 H 2.178239 1.091175 7.447821 3.335804 6.370186 39 O 5.713609 6.088313 7.911239 6.260855 4.065259 40 H 6.640348 7.029198 8.593191 7.152118 4.761224 41 O 5.978614 6.796371 8.091936 7.153441 3.836429 42 H 5.511996 6.505789 8.465614 7.203382 4.258932 31 32 33 34 35 31 H 0.000000 32 H 1.757117 0.000000 33 H 2.442630 3.040306 0.000000 34 H 2.395764 3.025125 3.041282 0.000000 35 H 2.771387 2.366018 3.892383 1.745587 0.000000 36 H 6.411172 6.985234 4.164890 5.730255 6.950143 37 H 7.429480 7.942499 6.207430 5.434095 6.556239 38 H 2.618694 2.413746 1.759395 4.044272 4.212476 39 O 6.606150 5.728658 6.594884 4.981432 4.067520 40 H 7.526983 6.600660 7.550061 5.893033 4.931582 41 O 6.516375 6.188399 7.082365 4.471127 3.886253 42 H 5.964494 5.659409 6.838828 4.079870 3.343824 36 37 38 39 40 36 H 0.000000 37 H 4.279960 0.000000 38 H 5.522292 7.755826 0.000000 39 O 7.878206 6.269356 6.926409 0.000000 40 H 8.689318 6.846397 7.842960 0.959902 0.000000 41 O 8.509829 6.012260 7.771769 2.724207 3.000176 42 H 8.705896 6.505134 7.442008 3.177552 3.555162 41 42 41 O 0.000000 42 H 0.959725 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3783906 0.2108938 0.1535649 Leave Link 202 at Fri Mar 2 19:29:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2045.7418435455 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031347307 Hartrees. Nuclear repulsion after empirical dispersion term = 2045.7387088147 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 389.197 Ang**2 GePol: Cavity volume = 490.687 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150794957 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2045.7236293191 Hartrees. Leave Link 301 at Fri Mar 2 19:29:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96409. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.00D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 19:29:51 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:29:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 0.000031 -0.000025 Rot= 1.000000 0.000043 -0.000024 -0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45947822414 Leave Link 401 at Fri Mar 2 19:30:00 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 2875. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 3430 2710. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-13 for 2042 1970. E= -1479.00346759909 DIIS: error= 2.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00346759909 IErMin= 1 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=6.59D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00350524869 Delta-E= -0.000037649606 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00350524869 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-07 BMatP= 3.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-01 0.109D+01 Coeff: -0.947D-01 0.109D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=9.44D-05 DE=-3.76D-05 OVMax= 3.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.11D+00 E= -1479.00350718336 Delta-E= -0.000001934666 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00350718336 IErMin= 3 ErrMin= 8.58D-06 ErrMax= 8.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 7.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-01 0.278D+00 0.758D+00 Coeff: -0.368D-01 0.278D+00 0.758D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=5.51D-05 DE=-1.93D-06 OVMax= 8.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.12D+00 9.68D-01 E= -1479.00350730290 Delta-E= -0.000000119538 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00350730290 IErMin= 4 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.105D+00 0.427D+00 0.675D+00 Coeff: 0.193D-02-0.105D+00 0.427D+00 0.675D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=2.93D-05 DE=-1.20D-07 OVMax= 4.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.13D+00 1.09D+00 7.67D-01 E= -1479.00350737322 Delta-E= -0.000000070324 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00350737322 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 8.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.512D-01 0.105D+00 0.230D+00 0.714D+00 Coeff: 0.252D-02-0.512D-01 0.105D+00 0.230D+00 0.714D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=6.36D-06 DE=-7.03D-08 OVMax= 9.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.19D-08 CP: 1.00D+00 1.13D+00 1.12D+00 8.10D-01 8.53D-01 E= -1479.00350737539 Delta-E= -0.000000002169 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00350737539 IErMin= 6 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-03-0.908D-02-0.635D-02 0.158D-01 0.289D+00 0.710D+00 Coeff: 0.825D-03-0.908D-02-0.635D-02 0.158D-01 0.289D+00 0.710D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=1.62D-06 DE=-2.17D-09 OVMax= 3.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.13D+00 1.12D+00 8.17D-01 9.27D-01 CP: 9.16D-01 E= -1479.00350737570 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00350737570 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-04 0.394D-02-0.186D-01-0.274D-01 0.187D-01 0.300D+00 Coeff-Com: 0.723D+00 Coeff: -0.260D-04 0.394D-02-0.186D-01-0.274D-01 0.187D-01 0.300D+00 Coeff: 0.723D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.48D-07 DE=-3.10D-10 OVMax= 1.11D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.53D-09 CP: 1.00D+00 1.13D+00 1.12D+00 8.20D-01 9.47D-01 CP: 9.93D-01 8.55D-01 E= -1479.00350737569 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00350737570 IErMin= 8 ErrMin= 3.06D-08 ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-04 0.222D-02-0.718D-02-0.121D-01-0.106D-01 0.755D-01 Coeff-Com: 0.286D+00 0.666D+00 Coeff: -0.639D-04 0.222D-02-0.718D-02-0.121D-01-0.106D-01 0.755D-01 Coeff: 0.286D+00 0.666D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=1.22D-07 DE= 1.55D-11 OVMax= 3.07D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00350738 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473726329627D+03 PE=-7.570843500019D+03 EE= 2.572390033697D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 19:46:16 2018, MaxMem= 3087007744 cpu: 11642.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 19:46:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61011302D+02 Leave Link 801 at Fri Mar 2 19:46:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 19:46:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 19:46:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 19:46:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 19:46:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96409. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 358 Leave Link 701 at Fri Mar 2 19:46:39 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 19:46:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 19:51:25 2018, MaxMem= 3087007744 cpu: 3420.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.82452052D-01-2.07933062D-01 1.16145369D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000613051 -0.000030161 0.000199342 2 6 -0.000040659 -0.000007108 0.000078919 3 6 0.000029546 0.000359958 -0.000049279 4 6 0.000074388 -0.000389030 0.000157892 5 6 0.000189223 0.000313956 -0.000051464 6 6 0.000234546 -0.000471839 0.000155413 7 6 0.000305850 -0.000131176 0.000021743 8 8 -0.000176835 -0.000325296 0.000356121 9 14 0.000122187 -0.000037123 -0.000023162 10 1 -0.000031336 -0.000001810 0.000012740 11 6 -0.000171614 0.000027719 0.000013895 12 6 -0.000314029 0.000156839 -0.000120784 13 6 -0.000015515 0.000111043 -0.000111505 14 6 -0.000049171 0.000120240 -0.000158156 15 6 0.000035594 0.000060681 -0.000064498 16 6 -0.000039649 0.000078124 -0.000143089 17 6 0.000040293 0.000019549 -0.000047969 18 6 0.000009906 0.000029861 -0.000090945 19 1 -0.000006830 0.000012966 -0.000016896 20 1 0.000004477 0.000002516 -0.000001735 21 1 -0.000004369 0.000007916 -0.000014879 22 1 0.000005937 -0.000002106 -0.000000104 23 1 0.000001982 -0.000000139 -0.000006117 24 1 -0.000039363 -0.000000755 -0.000014912 25 1 -0.000029117 0.000024796 -0.000026160 26 6 -0.000133576 -0.000011348 0.000138157 27 6 -0.000197843 0.000191432 0.000035779 28 1 0.000036271 -0.000016064 -0.000000582 29 1 -0.000018011 0.000056725 -0.000003893 30 1 0.000009648 -0.000051468 0.000021611 31 1 -0.000006357 -0.000001192 0.000028802 32 1 -0.000007712 -0.000015156 0.000002746 33 1 -0.000012083 0.000027370 0.000009730 34 1 -0.000027424 -0.000004122 -0.000003627 35 1 -0.000009473 0.000011672 -0.000008471 36 1 0.000010681 0.000050924 -0.000014779 37 1 0.000041801 -0.000067526 0.000012951 38 1 -0.000015459 0.000017307 0.000000976 39 8 0.000651620 -0.000212951 -0.000027100 40 1 0.000063731 -0.000009314 -0.000019938 41 8 0.000081407 0.000116231 -0.000234676 42 1 0.000010390 -0.000012142 0.000007902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651620 RMS 0.000142211 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 19:51:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 300 Point Number: 138 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.493378 -0.254128 -1.164118 2 6 1.621740 -0.439472 0.670994 3 6 2.863865 -0.472146 1.312655 4 6 0.483717 -0.547168 1.473990 5 6 2.960781 -0.592835 2.691642 6 6 0.577925 -0.646975 2.854530 7 6 1.817359 -0.668910 3.472208 8 8 -0.292630 -0.443823 -1.135065 9 14 -1.654801 0.379063 -1.342212 10 1 1.220006 1.049892 -1.604208 11 6 1.522031 -1.836575 -2.137968 12 6 3.329679 -0.023410 -1.580604 13 6 -2.414705 0.952068 0.259118 14 6 -3.399208 0.208564 0.915329 15 6 -1.928631 2.100422 0.891090 16 6 -3.877572 0.595080 2.161064 17 6 -2.403217 2.492909 2.134789 18 6 -3.378144 1.737139 2.772628 19 1 -3.795432 -0.682865 0.442816 20 1 -1.159764 2.693747 0.406587 21 1 -4.640866 0.006673 2.655036 22 1 -2.010952 3.384450 2.607903 23 1 -3.748638 2.039619 3.744221 24 1 3.305622 0.473432 -2.558474 25 1 3.871955 0.648104 -0.915760 26 6 2.927367 -2.157721 -2.639421 27 6 3.934867 -1.406001 -1.761052 28 1 1.893965 -0.748868 4.549191 29 1 3.781913 -0.404506 0.751641 30 1 -0.492600 -0.554283 1.025200 31 1 3.111079 -3.232377 -2.640869 32 1 3.034556 -1.809490 -3.668973 33 1 4.037185 -1.919689 -0.800863 34 1 1.139968 -2.586207 -1.442175 35 1 0.786078 -1.752974 -2.934674 36 1 3.939190 -0.618082 3.154200 37 1 -0.330179 -0.709269 3.440976 38 1 4.922238 -1.387259 -2.225176 39 8 -1.285553 1.684563 -2.274062 40 1 -1.999912 2.291032 -2.482143 41 8 -2.803622 -0.565012 -2.037030 42 1 -2.504750 -1.223174 -2.668354 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.38012 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. Point Number139 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 19:51:25 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.490836 -0.254283 -1.163266 2 6 0 1.621397 -0.439554 0.671740 3 6 0 2.864229 -0.468160 1.312180 4 6 0 0.484447 -0.551493 1.475782 5 6 0 2.963008 -0.589351 2.690980 6 6 0 0.580507 -0.652216 2.856150 7 6 0 1.820654 -0.670342 3.472577 8 8 0 -0.294100 -0.446519 -1.132173 9 14 0 -1.654314 0.378831 -1.342329 10 1 0 1.215852 1.049682 -1.602659 11 6 0 1.520206 -1.836412 -2.137730 12 6 0 3.326267 -0.021715 -1.581939 13 6 0 -2.414905 0.953246 0.257895 14 6 0 -3.399827 0.209895 0.913625 15 6 0 -1.928239 2.101048 0.890383 16 6 0 -3.878057 0.595995 2.159506 17 6 0 -2.402750 2.493136 2.134242 18 6 0 -3.378060 1.737499 2.771645 19 1 0 -3.796411 -0.681125 0.440636 20 1 0 -1.158987 2.694174 0.406254 21 1 0 -4.641639 0.007706 2.653170 22 1 0 -2.010082 3.384231 2.607860 23 1 0 -3.748410 2.039650 3.743394 24 1 0 3.300401 0.473489 -2.560610 25 1 0 3.868437 0.651628 -0.918864 26 6 0 2.925920 -2.157845 -2.637940 27 6 0 3.932794 -1.403887 -1.760678 28 1 0 1.898595 -0.750992 4.549412 29 1 0 3.781453 -0.396936 0.750282 30 1 0 -0.492342 -0.561094 1.027837 31 1 0 3.110227 -3.232396 -2.637144 32 1 0 3.033431 -1.811647 -3.668133 33 1 0 4.035708 -1.916092 -0.799761 34 1 0 1.136748 -2.586313 -1.443053 35 1 0 0.785251 -1.751713 -2.935291 36 1 0 3.941969 -0.611334 3.152533 37 1 0 -0.326698 -0.718203 3.443576 38 1 0 4.920088 -1.384894 -2.224952 39 8 0 -1.280194 1.682832 -2.274286 40 1 0 -1.992626 2.290606 -2.485112 41 8 0 -2.803050 -0.563924 -2.038948 42 1 0 -2.503362 -1.224381 -2.667481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848951 0.000000 3 C 2.838976 1.398433 0.000000 4 C 2.840023 1.397021 2.386854 0.000000 5 C 4.139417 2.428927 1.387636 2.760688 0.000000 6 C 4.140381 2.429058 2.762808 1.387367 2.389046 7 C 4.666147 2.817384 2.407746 2.405569 1.386516 8 O 1.795527 2.631212 3.993792 2.723708 5.024504 9 Si 3.213233 3.931477 5.308582 3.658080 6.206820 10 H 1.403213 2.748669 3.676585 3.546197 4.916738 11 C 1.858379 3.139200 3.947201 3.972566 5.191655 12 C 1.896887 2.856614 2.964577 4.207881 4.325737 13 C 4.328122 4.289859 5.567869 3.486220 6.100938 14 C 5.333622 5.068824 6.313241 3.997914 6.654581 15 C 4.631969 4.370627 5.454035 3.633142 5.865551 16 C 6.370934 5.790492 6.878140 4.562417 6.963309 17 C 5.794988 5.189734 6.098043 4.247263 6.213134 18 C 6.569389 5.843264 6.779466 4.673084 6.754989 19 H 5.541632 5.428113 6.720794 4.406141 7.124760 20 H 4.263609 4.197769 5.196858 3.791981 5.743896 21 H 7.227799 6.584203 7.639553 5.289207 7.628142 22 H 6.302111 5.617609 6.346544 4.795227 6.366151 23 H 7.535725 6.664559 7.478431 5.456480 7.284391 24 H 2.399322 3.755102 4.009420 5.027190 5.368674 25 H 2.556050 2.961400 2.690710 4.316621 3.923112 26 C 2.803154 3.950732 4.296776 5.046173 5.555082 27 C 2.764353 3.491297 3.385243 4.805449 4.628305 28 H 5.748711 3.900022 3.390002 3.389221 2.147760 29 H 2.988133 2.161904 1.078008 3.379421 2.114991 30 H 2.971206 2.146967 3.369875 1.074646 3.834877 31 H 3.696471 4.578788 4.826870 5.567596 5.949476 32 H 3.328564 4.765604 5.161115 5.877514 6.475900 33 H 3.061064 3.189730 2.815877 4.433021 3.885383 34 H 2.375294 3.052181 3.880988 3.617400 4.940983 35 H 2.424916 3.928304 4.900068 4.581329 6.143992 36 H 4.976109 3.401308 2.137503 3.843115 1.082534 37 H 4.974098 3.399381 3.845438 2.134939 3.377154 38 H 3.763672 4.490641 4.192643 5.836514 5.350648 39 O 3.558846 4.647884 5.887763 4.708415 6.915305 40 H 4.512011 5.520929 6.754203 5.468281 7.722977 41 O 4.393194 5.190282 6.584625 4.812600 7.457901 42 H 4.376914 5.364698 6.724627 5.152321 7.680987 6 7 8 9 10 6 C 0.000000 7 C 1.385018 0.000000 8 O 4.088272 5.072080 0.000000 9 Si 4.866693 6.029882 1.604853 0.000000 10 H 4.814675 5.392799 2.177138 2.958997 0.000000 11 C 5.217681 5.738078 2.496928 3.951903 2.951011 12 C 5.256744 5.313729 3.672847 5.002403 2.366891 13 C 4.277958 5.559692 2.896454 1.862570 4.080852 14 C 4.512172 5.880176 3.776468 2.857391 5.323666 15 C 4.211711 5.329402 3.640226 2.833031 4.148004 16 C 4.682108 5.983566 4.976619 4.153918 6.348828 17 C 4.394794 5.443883 4.874161 4.137268 5.398358 18 C 4.624731 5.771970 5.433281 4.662838 6.380569 19 H 4.999295 6.383118 3.846421 2.981786 5.682739 20 H 4.497350 5.440639 3.602602 2.943417 3.518515 21 H 5.267590 6.549229 5.782408 5.002585 7.314916 22 H 4.802677 5.644629 5.622018 4.976243 5.795277 23 H 5.174251 6.199345 6.471820 5.745271 7.362352 24 H 6.164927 6.316434 3.975837 5.103173 2.365378 25 H 5.173125 5.022527 4.310236 5.545675 2.768073 26 C 6.160592 6.385350 3.945186 5.393688 3.779466 27 C 5.754818 5.690886 4.379292 5.879530 3.664252 28 H 2.148081 1.082660 6.097624 6.972250 6.446437 29 H 3.840039 3.366062 4.489568 5.876086 3.769793 30 H 2.121800 3.367289 2.172112 2.802021 3.525909 31 H 6.575187 6.749505 4.649246 6.117055 4.795310 32 H 7.065931 7.332336 4.400810 5.672964 3.969506 33 H 5.186663 4.971039 4.584471 6.159334 4.170377 34 H 4.746923 5.319971 2.592814 4.073358 3.640355 35 H 5.898440 6.580440 2.473815 3.609463 3.131954 36 H 3.374751 2.146133 6.027449 7.245867 5.727350 37 H 1.082795 2.148081 4.583924 5.086348 5.565013 38 H 6.722081 6.525252 5.409479 6.863855 4.476133 39 O 5.935994 6.941118 2.609778 1.645882 2.661242 40 H 6.618934 7.668270 3.493893 2.252840 3.551471 41 O 5.951322 7.194919 2.670366 1.641237 4.352659 42 H 6.352017 7.530232 2.800550 2.246598 4.487511 11 12 13 14 15 11 C 0.000000 12 C 2.619902 0.000000 13 C 5.385750 6.107094 0.000000 14 C 6.140429 7.177871 1.397364 0.000000 15 C 6.046886 6.182907 1.397975 2.396367 0.000000 16 C 7.316015 8.141391 2.425812 1.389243 2.770857 17 C 7.237701 7.277095 2.427363 2.774394 1.387833 18 C 7.801783 8.185141 2.803865 2.405470 2.402768 19 H 6.020720 7.433584 2.147818 1.083935 3.381246 20 H 5.846036 5.607715 2.151783 3.383848 1.085323 21 H 8.020089 9.023555 3.404370 2.146857 3.853835 22 H 7.889149 7.591542 3.405276 3.857232 2.145457 23 H 8.796011 9.091725 3.886801 3.387788 3.384741 24 H 2.946789 1.097130 6.390529 7.552010 6.472787 25 H 3.631827 1.089498 6.399697 7.508715 6.243048 26 C 1.526290 2.416292 6.825625 7.631178 7.358674 27 C 2.479885 1.519941 7.065691 7.970164 7.325599 28 H 6.785219 6.337472 6.318847 6.497347 6.013925 29 H 3.940298 2.405668 6.360840 7.208724 6.233790 30 H 3.962020 4.656569 2.565596 3.010139 3.027820 31 H 2.174018 3.386532 7.511853 8.175459 8.140959 32 H 2.152347 2.764383 7.262417 8.152665 7.791497 33 H 2.850309 2.168818 7.138777 7.921028 7.386654 34 H 1.091773 3.374973 5.294897 5.826939 6.067159 35 H 1.087858 3.358753 5.268229 6.014727 6.069808 36 H 5.945809 4.810609 7.157981 7.719397 6.850816 37 H 5.984349 6.251804 4.159677 4.087314 4.126973 38 H 3.430842 2.193624 8.089100 9.034102 8.291965 39 O 4.499551 4.960273 2.869112 4.101850 3.257299 40 H 5.430740 5.869683 3.080736 4.226226 3.381426 41 O 4.507718 6.170201 2.779918 3.110084 4.055656 42 H 4.104183 6.050569 3.647973 3.960445 4.903839 16 17 18 19 20 16 C 0.000000 17 C 2.403397 0.000000 18 C 1.388432 1.388704 0.000000 19 H 2.142945 3.858307 3.385020 0.000000 20 H 3.856110 2.138528 3.381506 4.283670 0.000000 21 H 1.082980 3.385155 2.145426 2.466619 4.939089 22 H 3.385944 1.082844 2.147072 4.941149 2.459188 23 H 2.147010 2.146118 1.082937 4.279385 4.274344 24 H 8.592133 7.658103 8.639011 7.791364 5.798264 25 H 8.335923 7.213903 8.204309 7.897744 5.585958 26 C 8.768877 8.532296 9.174828 7.539765 7.035316 27 C 8.965308 8.396208 9.157447 8.069001 6.885922 28 H 6.394977 5.904149 6.098864 7.022821 6.195461 29 H 7.851109 6.965072 7.739532 7.589510 5.837916 30 H 3.752678 3.768569 4.080658 3.357988 3.380465 31 H 9.300567 9.270424 9.800650 7.980186 7.912818 32 H 9.355575 9.041614 9.755737 8.050268 7.381018 33 H 8.814505 8.336870 9.003756 8.025323 7.049388 34 H 6.946494 7.150237 7.539398 5.613740 6.047634 35 H 7.294869 7.340454 7.878888 5.790912 5.891680 36 H 7.974744 7.136533 7.697073 8.200109 6.669946 37 H 3.998512 4.041911 3.974013 4.588892 4.643527 38 H 10.027699 9.362993 10.177160 9.142101 7.779280 39 O 5.252487 4.620806 5.464929 4.392089 2.867543 40 H 5.291410 4.641945 5.464324 4.543657 3.036086 41 O 4.486431 5.188581 5.363672 2.673731 4.392852 42 H 5.338854 6.073434 6.254752 3.409911 5.158514 21 22 23 24 25 21 H 0.000000 22 H 4.281130 0.000000 23 H 2.472902 2.473686 0.000000 24 H 9.511912 7.961578 9.585357 0.000000 25 H 9.251781 7.379830 9.037678 1.746346 0.000000 26 C 9.484377 9.088297 10.143327 2.658973 3.425886 27 C 9.746566 8.793632 10.057517 2.136434 2.222146 28 H 6.851716 6.012275 6.350277 7.349614 5.979103 29 H 8.644837 7.161683 8.461354 3.457029 1.973095 30 H 4.492428 4.512826 4.973943 5.322801 4.927142 31 H 9.928601 9.874583 10.749263 3.711550 4.314280 32 H 10.108196 9.582393 10.759025 2.553376 3.784632 33 H 9.535202 8.732518 9.842797 3.058000 2.575918 34 H 7.543059 7.871457 8.494913 3.910590 4.268625 35 H 7.986087 8.057191 8.918148 3.379037 4.398643 36 H 8.620377 7.189445 8.155904 5.850509 4.263421 37 H 4.446392 4.512447 4.404970 7.115211 6.205359 38 H 10.824141 9.701952 11.067589 2.487898 2.638040 39 O 6.195578 5.221384 6.513977 4.746192 5.423001 40 H 6.215371 5.209096 6.476113 5.596763 6.284221 41 O 5.071799 6.148947 6.411535 6.212928 6.873201 42 H 5.865117 7.022240 7.300916 6.047963 6.868544 26 27 28 29 30 26 C 0.000000 27 C 1.533570 0.000000 28 H 7.395449 6.661942 0.000000 29 H 3.913155 2.709570 4.254868 0.000000 30 H 5.260423 5.297919 4.260767 4.285943 0.000000 31 H 1.090243 2.188208 7.698832 4.468225 5.791930 32 H 1.092113 2.147908 8.363067 4.699291 6.003923 33 H 2.160781 1.093758 5.876935 2.185203 5.067481 34 H 2.193735 3.052358 6.313355 4.074132 3.586188 35 H 2.199051 3.377533 7.632939 4.939240 4.330843 36 H 6.078950 4.976732 2.479144 2.417135 4.917314 37 H 7.045348 6.760007 2.485131 4.922799 2.426503 38 H 2.178238 1.091174 7.444680 3.335351 6.368177 39 O 5.707401 6.080038 7.911451 6.252496 4.069389 40 H 6.633564 7.020305 8.595199 7.143573 4.766954 41 O 5.976661 6.793715 8.096107 7.152857 3.839863 42 H 5.509022 6.502201 8.466692 7.201713 4.259052 31 32 33 34 35 31 H 0.000000 32 H 1.757089 0.000000 33 H 2.442365 3.040235 0.000000 34 H 2.395391 3.024648 3.044173 0.000000 35 H 2.772513 2.365368 3.892683 1.745532 0.000000 36 H 6.409534 6.984818 4.163149 5.734912 6.951758 37 H 7.423529 7.941190 6.202534 5.432371 6.557021 38 H 2.618924 2.413372 1.759395 4.045792 4.211415 39 O 6.600524 5.723770 6.586751 4.975756 4.061906 40 H 7.521022 6.594640 7.541719 5.887546 4.925404 41 O 6.515016 6.186726 7.080434 4.468462 3.884608 42 H 5.961999 5.657055 6.835662 4.074860 3.341373 36 37 38 39 40 36 H 0.000000 37 H 4.279912 0.000000 38 H 5.520186 7.752771 0.000000 39 O 7.873027 6.274398 6.917866 0.000000 40 H 8.684683 6.854020 7.833428 0.959894 0.000000 41 O 8.511698 6.017823 7.768877 2.724405 3.000697 42 H 8.705785 6.506851 7.438361 3.178463 3.556577 41 42 41 O 0.000000 42 H 0.959725 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3782394 0.2110108 0.1536239 Leave Link 202 at Fri Mar 2 19:51:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2045.9092646234 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031359729 Hartrees. Nuclear repulsion after empirical dispersion term = 2045.9061286506 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.47% GePol: Cavity surface area = 389.152 Ang**2 GePol: Cavity volume = 490.612 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150794257 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2045.8910492249 Hartrees. Leave Link 301 at Fri Mar 2 19:51:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44577 LenP2D= 96420. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 19:51:29 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 19:51:30 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 0.000032 -0.000027 Rot= 1.000000 0.000045 -0.000025 -0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45951034153 Leave Link 401 at Fri Mar 2 19:51:38 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 2280 62. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 2444. Iteration 1 A^-1*A deviation from orthogonality is 8.71D-14 for 2067 1202. E= -1479.00351626358 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00351626358 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 3.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=6.13D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00355398931 Delta-E= -0.000037725732 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00355398931 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 3.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.949D-01 0.109D+01 Coeff: -0.949D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=9.86D-05 DE=-3.77D-05 OVMax= 3.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1479.00355596137 Delta-E= -0.000001972064 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00355596137 IErMin= 3 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.250D+00 0.784D+00 Coeff: -0.343D-01 0.250D+00 0.784D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=5.16D-05 DE=-1.97D-06 OVMax= 8.19D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 1.00D+00 1.12D+00 9.80D-01 E= -1479.00355607290 Delta-E= -0.000000111530 Rises=F Damp=F DIIS: error= 5.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00355607290 IErMin= 4 ErrMin= 5.47D-06 ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.106D+00 0.445D+00 0.659D+00 Coeff: 0.201D-02-0.106D+00 0.445D+00 0.659D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=2.87D-05 DE=-1.12D-07 OVMax= 4.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.12D+00 1.10D+00 7.58D-01 E= -1479.00355614201 Delta-E= -0.000000069102 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00355614201 IErMin= 5 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 8.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.513D-01 0.110D+00 0.226D+00 0.713D+00 Coeff: 0.252D-02-0.513D-01 0.110D+00 0.226D+00 0.713D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=5.89D-06 DE=-6.91D-08 OVMax= 9.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.12D-08 CP: 1.00D+00 1.12D+00 1.13D+00 8.01D-01 8.46D-01 E= -1479.00355614407 Delta-E= -0.000000002062 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00355614407 IErMin= 6 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-03-0.883D-02-0.678D-02 0.157D-01 0.286D+00 0.713D+00 Coeff: 0.808D-03-0.883D-02-0.678D-02 0.157D-01 0.286D+00 0.713D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.64D-06 DE=-2.06D-09 OVMax= 3.52D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.12D+00 1.13D+00 8.07D-01 9.21D-01 CP: 9.22D-01 E= -1479.00355614438 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00355614438 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-04 0.398D-02-0.193D-01-0.266D-01 0.191D-01 0.305D+00 Coeff-Com: 0.718D+00 Coeff: -0.267D-04 0.398D-02-0.193D-01-0.266D-01 0.191D-01 0.305D+00 Coeff: 0.718D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=5.10D-07 DE=-3.07D-10 OVMax= 1.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.12D+00 1.13D+00 8.11D-01 9.40D-01 CP: 9.97D-01 8.56D-01 E= -1479.00355614455 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00355614455 IErMin= 8 ErrMin= 3.11D-08 ErrMax= 3.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04 0.224D-02-0.752D-02-0.119D-01-0.101D-01 0.784D-01 Coeff-Com: 0.286D+00 0.663D+00 Coeff: -0.631D-04 0.224D-02-0.752D-02-0.119D-01-0.101D-01 0.784D-01 Coeff: 0.286D+00 0.663D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=1.20D-07 DE=-1.77D-10 OVMax= 2.93D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00355614 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473727810608D+03 PE=-7.571180022157D+03 EE= 2.572557606180D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 20:07:42 2018, MaxMem= 3087007744 cpu: 11511.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:07:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61208817D+02 Leave Link 801 at Fri Mar 2 20:07:43 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:07:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:07:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:07:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:07:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44577 LenP2D= 96420. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 20:08:06 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:08:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:12:51 2018, MaxMem= 3087007744 cpu: 3416.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.78704949D-01-2.05270322D-01 1.16013591D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000561915 -0.000040697 0.000190312 2 6 -0.000033995 -0.000007907 0.000075781 3 6 0.000031776 0.000348372 -0.000045720 4 6 0.000077588 -0.000379648 0.000146525 5 6 0.000181510 0.000307031 -0.000046485 6 6 0.000227892 -0.000458626 0.000145481 7 6 0.000295153 -0.000125231 0.000018824 8 8 -0.000174378 -0.000309201 0.000327646 9 14 0.000098982 -0.000040001 -0.000024342 10 1 -0.000028951 -0.000002738 0.000011945 11 6 -0.000149299 0.000013735 0.000029771 12 6 -0.000290649 0.000147642 -0.000114336 13 6 -0.000020466 0.000100054 -0.000103177 14 6 -0.000058098 0.000117742 -0.000146443 15 6 0.000033765 0.000051490 -0.000061545 16 6 -0.000047420 0.000084376 -0.000133673 17 6 0.000040254 0.000018566 -0.000047411 18 6 0.000007144 0.000036654 -0.000086413 19 1 -0.000007869 0.000012842 -0.000015479 20 1 0.000004258 0.000001172 -0.000001674 21 1 -0.000005166 0.000009044 -0.000014004 22 1 0.000006194 -0.000002180 -0.000000520 23 1 0.000001941 0.000000850 -0.000006225 24 1 -0.000036859 -0.000000407 -0.000014200 25 1 -0.000027141 0.000023502 -0.000024542 26 6 -0.000116392 -0.000009985 0.000131840 27 6 -0.000174965 0.000184043 0.000027997 28 1 0.000034864 -0.000015236 -0.000000614 29 1 -0.000017694 0.000054759 -0.000003069 30 1 0.000010661 -0.000050495 0.000020162 31 1 -0.000004388 -0.000001467 0.000026478 32 1 -0.000007539 -0.000013376 0.000002106 33 1 -0.000009628 0.000026112 0.000008557 34 1 -0.000023571 -0.000006062 0.000000591 35 1 -0.000010267 0.000007959 -0.000006744 36 1 0.000009679 0.000049631 -0.000013769 37 1 0.000042761 -0.000066060 0.000011018 38 1 -0.000014004 0.000017100 -0.000000159 39 8 0.000599836 -0.000197674 -0.000022216 40 1 0.000060506 -0.000011087 -0.000018611 41 8 0.000048189 0.000138028 -0.000222537 42 1 0.000007699 -0.000012625 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599836 RMS 0.000134063 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:12:51 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 300 Point Number: 139 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.490836 -0.254283 -1.163266 2 6 1.621397 -0.439554 0.671740 3 6 2.864229 -0.468160 1.312180 4 6 0.484447 -0.551493 1.475782 5 6 2.963008 -0.589351 2.690980 6 6 0.580507 -0.652216 2.856150 7 6 1.820654 -0.670342 3.472577 8 8 -0.294100 -0.446519 -1.132173 9 14 -1.654314 0.378831 -1.342329 10 1 1.215852 1.049682 -1.602659 11 6 1.520206 -1.836412 -2.137730 12 6 3.326267 -0.021715 -1.581939 13 6 -2.414905 0.953246 0.257895 14 6 -3.399827 0.209895 0.913625 15 6 -1.928239 2.101048 0.890383 16 6 -3.878057 0.595995 2.159506 17 6 -2.402750 2.493136 2.134242 18 6 -3.378060 1.737499 2.771645 19 1 -3.796411 -0.681125 0.440636 20 1 -1.158987 2.694174 0.406254 21 1 -4.641639 0.007706 2.653170 22 1 -2.010082 3.384231 2.607860 23 1 -3.748410 2.039650 3.743394 24 1 3.300401 0.473489 -2.560610 25 1 3.868437 0.651628 -0.918864 26 6 2.925920 -2.157845 -2.637940 27 6 3.932794 -1.403887 -1.760678 28 1 1.898595 -0.750992 4.549412 29 1 3.781453 -0.396936 0.750282 30 1 -0.492342 -0.561094 1.027837 31 1 3.110227 -3.232396 -2.637144 32 1 3.033431 -1.811647 -3.668133 33 1 4.035708 -1.916092 -0.799761 34 1 1.136748 -2.586313 -1.443053 35 1 0.785251 -1.751713 -2.935291 36 1 3.941969 -0.611334 3.152533 37 1 -0.326698 -0.718203 3.443576 38 1 4.920088 -1.384894 -2.224952 39 8 -1.280194 1.682832 -2.274286 40 1 -1.992626 2.290606 -2.485112 41 8 -2.803050 -0.563924 -2.038948 42 1 -2.503362 -1.224381 -2.667481 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.49162 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. Point Number140 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:12:51 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.488374 -0.254491 -1.162411 2 6 0 1.621111 -0.439646 0.672483 3 6 0 2.864634 -0.464092 1.311716 4 6 0 0.485249 -0.555943 1.477543 5 6 0 2.965267 -0.585764 2.690329 6 6 0 0.583159 -0.657590 2.857735 7 6 0 1.823996 -0.671783 3.472931 8 8 0 -0.295616 -0.449217 -1.129370 9 14 0 -1.653900 0.378577 -1.342453 10 1 0 1.211739 1.049383 -1.601162 11 6 0 1.518516 -1.836407 -2.137304 12 6 0 3.322932 -0.020028 -1.583275 13 6 0 -2.415159 0.954361 0.256702 14 6 0 -3.400573 0.211264 0.911962 15 6 0 -1.927838 2.101601 0.889674 16 6 0 -3.878658 0.597031 2.157968 17 6 0 -2.402256 2.493368 2.133677 18 6 0 -3.378012 1.737958 2.770657 19 1 0 -3.797587 -0.679328 0.438522 20 1 0 -1.158162 2.694460 0.405903 21 1 0 -4.642584 0.008938 2.651333 22 1 0 -2.009127 3.384007 2.607768 23 1 0 -3.748205 2.039837 3.742551 24 1 0 3.295237 0.473568 -2.562725 25 1 0 3.864973 0.655144 -0.921963 26 6 0 2.924585 -2.157965 -2.636451 27 6 0 3.930863 -1.401741 -1.760366 28 1 0 1.903265 -0.753123 4.549618 29 1 0 3.781021 -0.389229 0.748944 30 1 0 -0.491992 -0.568117 1.030413 31 1 0 3.109576 -3.232392 -2.633511 32 1 0 3.032265 -1.813717 -3.667271 33 1 0 4.034476 -1.912465 -0.798736 34 1 0 1.133932 -2.586540 -1.443554 35 1 0 0.784408 -1.750873 -2.935600 36 1 0 3.944763 -0.604402 3.150893 37 1 0 -0.323123 -0.727388 3.446134 38 1 0 4.918041 -1.382430 -2.224869 39 8 0 -1.274977 1.681127 -2.274469 40 1 0 -1.985562 2.290070 -2.488094 41 8 0 -2.802705 -0.562656 -2.040900 42 1 0 -2.502444 -1.225074 -2.667091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848984 0.000000 3 C 2.838896 1.398415 0.000000 4 C 2.840157 1.397078 2.386924 0.000000 5 C 4.139391 2.428952 1.387625 2.760839 0.000000 6 C 4.140468 2.429026 2.762742 1.387390 2.389063 7 C 4.666173 2.817367 2.407678 2.405668 1.386494 8 O 1.794890 2.630705 3.993282 2.723442 5.024152 9 Si 3.210463 3.931304 5.307716 3.660827 6.207253 10 H 1.403252 2.748501 3.675259 3.547292 4.915838 11 C 1.858435 3.139486 3.948546 3.971693 5.192613 12 C 1.896761 2.856698 2.964491 4.208118 4.325699 13 C 4.325826 4.290408 5.567878 3.490534 6.102746 14 C 5.331206 5.069353 6.314169 4.001012 6.657460 15 C 4.629549 4.370371 5.452402 3.637460 5.865728 16 C 6.368284 5.790408 6.878525 4.564648 6.965754 17 C 5.792402 5.188944 6.096090 4.250469 6.212988 18 C 6.566627 5.842561 6.778507 4.675351 6.755984 19 H 5.539391 5.429039 6.722646 4.408794 7.128505 20 H 4.261464 4.197386 5.194212 3.796621 5.742921 21 H 7.225142 6.584143 7.640461 5.290703 7.631159 22 H 6.299637 5.616428 6.343592 4.798178 6.364785 23 H 7.532885 6.663535 7.477182 5.458064 7.285030 24 H 2.399104 3.755427 4.009478 5.027891 5.368951 25 H 2.556066 2.962388 2.691225 4.318205 3.924025 26 C 2.803339 3.949774 4.296605 5.043985 5.554102 27 C 2.763962 3.489891 3.384334 4.803299 4.626756 28 H 5.748743 3.900006 3.389952 3.389291 2.147746 29 H 2.987920 2.161851 1.077999 3.379462 2.114959 30 H 2.971311 2.147050 3.369999 1.074743 3.835137 31 H 3.695988 4.576523 4.825795 5.563384 5.947162 32 H 3.330031 4.765805 5.161385 5.876938 6.475448 33 H 3.060029 3.187164 2.814307 4.429291 3.882901 34 H 2.375526 3.053541 3.884794 3.616203 4.944278 35 H 2.424650 3.929078 4.901309 4.581832 6.145299 36 H 4.976031 3.401326 2.137508 3.843266 1.082534 37 H 4.974318 3.399408 3.845369 2.134997 3.377101 38 H 3.763467 4.489237 4.191332 5.834431 5.348567 39 O 3.552379 4.644301 5.882097 4.709614 6.911416 40 H 4.505603 5.518033 6.748953 5.470920 7.719922 41 O 4.390907 5.191120 6.585475 4.815612 7.460199 42 H 4.374097 5.364081 6.724249 5.152867 7.681571 6 7 8 9 10 6 C 0.000000 7 C 1.385043 0.000000 8 O 4.088114 5.071831 0.000000 9 Si 4.870283 6.032159 1.604862 0.000000 10 H 4.815666 5.392930 2.177271 2.954454 0.000000 11 C 5.216791 5.737979 2.496258 3.949958 2.951160 12 C 5.256940 5.313833 3.672074 4.998574 2.366664 13 C 4.284118 5.564073 2.895460 1.862348 4.076159 14 C 4.517861 5.885106 3.774126 2.856790 5.318990 15 C 4.217998 5.333023 3.639692 2.833062 4.143473 16 C 4.687383 5.988262 4.973874 4.153338 6.344117 17 C 4.400625 5.447292 4.872803 4.137131 5.393985 18 C 4.630023 5.775892 5.430940 4.662419 6.375951 19 H 5.004398 6.388262 3.843831 2.981011 5.678213 20 H 4.503324 5.443485 3.603298 2.943776 3.514402 21 H 5.272120 6.554011 5.779252 5.001919 7.310221 22 H 4.808008 5.647192 5.621025 4.976247 5.791332 23 H 5.178777 6.202823 6.469264 5.744838 7.357806 24 H 6.165733 6.317082 3.974954 5.098239 2.365825 25 H 5.174910 5.024083 4.309656 5.541774 2.767018 26 C 6.157879 6.383148 3.944719 5.391753 3.780575 27 C 5.752194 5.688508 4.378194 5.876543 3.664286 28 H 2.148085 1.082660 6.097404 6.975002 6.446652 29 H 3.839965 3.365990 4.488946 5.873826 3.767468 30 H 2.122042 3.367558 2.171950 2.806555 3.527633 31 H 6.570097 6.745226 4.647993 6.115279 4.795949 32 H 7.064733 7.331194 4.401999 5.671955 3.972463 33 H 5.182285 4.967158 4.582588 6.156470 4.169446 34 H 4.746081 5.321119 2.590458 4.071136 3.640170 35 H 5.899025 6.581371 2.474515 3.608050 3.131257 36 H 3.374781 2.146136 6.027068 7.245787 5.725946 37 H 1.082790 2.148007 4.584034 5.091629 5.566679 38 H 6.719335 6.522504 5.408625 6.860774 4.476539 39 O 5.938163 6.940636 2.609360 1.645865 2.652583 40 H 6.623060 7.669363 3.493671 2.253064 3.542412 41 O 5.955646 7.198653 2.670065 1.641189 4.348310 42 H 6.353479 7.531540 2.799398 2.246418 4.483806 11 12 13 14 15 11 C 0.000000 12 C 2.619560 0.000000 13 C 5.384556 6.104149 0.000000 14 C 6.139089 7.175321 1.397355 0.000000 15 C 6.045482 6.179594 1.397960 2.396417 0.000000 16 C 7.314402 8.138831 2.425764 1.389213 2.770920 17 C 7.236068 7.273972 2.427291 2.774386 1.387839 18 C 7.800009 8.182291 2.803761 2.405421 2.402776 19 H 6.019523 7.431294 2.147815 1.083938 3.381282 20 H 5.844764 5.604060 2.151800 3.383898 1.085319 21 H 8.018447 9.021208 3.404336 2.146844 3.853897 22 H 7.887502 7.588356 3.405224 3.857224 2.145465 23 H 8.794107 9.088919 3.886697 3.387737 3.384738 24 H 2.945115 1.097144 6.386622 7.548253 6.469162 25 H 3.631906 1.089495 6.396783 7.506562 6.239466 26 C 1.526295 2.416326 6.824205 7.629686 7.356866 27 C 2.480006 1.519891 7.063410 7.968254 7.322601 28 H 6.785017 6.337607 6.324034 6.503328 6.018470 29 H 3.942547 2.405286 6.359259 7.208499 6.230177 30 H 3.960446 4.656761 2.571991 3.013521 3.034609 31 H 2.174044 3.386414 7.510321 8.173811 8.138787 32 H 2.152382 2.764931 7.261835 8.151769 7.790898 33 H 2.850895 2.168666 7.136556 7.919386 7.383268 34 H 1.091739 3.376126 5.293855 5.825625 6.066058 35 H 1.087891 3.356890 5.267477 6.013966 6.068818 36 H 5.947229 4.810459 7.159238 7.722182 6.850037 37 H 5.983004 6.252122 4.168617 4.095582 4.136880 38 H 3.430821 2.193662 8.086693 9.032105 8.288843 39 O 4.493936 4.951004 2.869674 4.102681 3.258041 40 H 5.424890 5.859639 3.082625 4.228956 3.383514 41 O 4.506072 6.166628 2.780379 3.110593 4.056097 42 H 4.101527 6.046636 3.647756 3.959713 4.903827 16 17 18 19 20 16 C 0.000000 17 C 2.403424 0.000000 18 C 1.388434 1.388700 0.000000 19 H 2.142933 3.858303 3.384992 0.000000 20 H 3.856169 2.138553 3.381521 4.283699 0.000000 21 H 1.082980 3.385178 2.145435 2.466630 4.939148 22 H 3.385956 1.082844 2.147057 4.941144 2.459232 23 H 2.147000 2.146100 1.082937 4.279358 4.274350 24 H 8.588653 7.654881 8.635733 7.787477 5.794642 25 H 8.333857 7.210698 8.201753 7.895984 5.581571 26 C 8.767016 8.530197 9.172664 7.538529 7.033547 27 C 8.963093 8.393082 9.154645 8.067584 6.882569 28 H 6.401057 5.908805 6.104266 7.028959 6.199075 29 H 7.850397 6.961304 7.737182 7.590508 5.832868 30 H 3.754791 3.773458 4.083569 3.360009 3.387950 31 H 9.298289 9.267723 9.797867 7.978999 7.910702 32 H 9.354463 9.040796 9.754638 8.049301 7.380656 33 H 8.812341 8.333183 9.000618 8.024503 7.045453 34 H 6.944937 7.148893 7.537804 5.612445 6.046747 35 H 7.293920 7.339344 7.877756 5.790301 5.890688 36 H 7.977171 7.135514 7.697679 8.204057 6.667632 37 H 4.006904 4.051988 3.983283 4.595643 4.652885 38 H 10.025440 9.359780 10.174311 9.140579 7.775747 39 O 5.253658 4.621930 5.466194 4.392679 2.867906 40 H 5.294912 4.644968 5.467925 4.545970 3.036995 41 O 4.486986 5.189097 5.364222 2.674123 4.393196 42 H 5.338093 6.073238 6.254221 3.408822 5.158792 21 22 23 24 25 21 H 0.000000 22 H 4.281131 0.000000 23 H 2.472898 2.473644 0.000000 24 H 9.508484 7.958701 9.582263 0.000000 25 H 9.250111 7.376364 9.035239 1.746330 0.000000 26 C 9.482519 9.086077 10.140973 2.658531 3.425986 27 C 9.744592 8.790190 10.054583 2.136489 2.222169 28 H 6.858014 6.016097 6.355399 7.350358 5.980778 29 H 8.644925 7.156699 8.458799 3.456524 1.972230 30 H 4.493081 4.517635 4.975946 5.323425 4.928619 31 H 9.926317 9.871618 10.746149 3.711283 4.314274 32 H 10.106935 9.581653 10.757793 2.553596 3.784890 33 H 9.533422 8.728231 9.839416 3.057987 2.576147 34 H 7.541401 7.870162 8.493192 3.909993 4.270733 35 H 7.985173 8.056038 8.916937 3.375120 4.396992 36 H 8.623704 7.186876 8.156214 5.850584 4.263916 37 H 4.453271 4.522060 4.413228 7.116264 6.207400 38 H 10.822144 9.698399 11.064621 2.488447 2.637845 39 O 6.196815 5.222548 6.515371 4.735836 5.413040 40 H 6.219086 5.212011 6.480004 5.584988 6.273318 41 O 5.072368 6.149473 6.412117 6.207331 6.869716 42 H 5.864181 7.022188 7.300348 6.042300 6.864743 26 27 28 29 30 26 C 0.000000 27 C 1.533621 0.000000 28 H 7.392987 6.659411 0.000000 29 H 3.914436 2.710032 4.254821 0.000000 30 H 5.257995 5.295755 4.261019 4.286008 0.000000 31 H 1.090240 2.188191 7.694109 4.469387 5.787400 32 H 1.092105 2.147903 8.361624 4.700293 6.003345 33 H 2.160861 1.093758 5.872906 2.186276 5.063791 34 H 2.193882 3.054004 6.314381 4.079499 3.583040 35 H 2.198994 3.376869 7.633861 4.940610 4.330978 36 H 6.078459 4.975581 2.479166 2.417120 4.917576 37 H 7.042158 6.757129 2.484983 4.922721 2.426848 38 H 2.178238 1.091173 7.441678 3.335091 6.366195 39 O 5.701402 6.071996 7.911697 6.244238 4.073623 40 H 6.626958 7.011643 8.597289 7.135162 4.772827 41 O 5.975077 6.791443 8.100454 7.152535 3.843486 42 H 5.506712 6.499292 8.468406 7.200686 4.259701 31 32 33 34 35 31 H 0.000000 32 H 1.757064 0.000000 33 H 2.442140 3.040176 0.000000 34 H 2.395056 3.024209 3.046855 0.000000 35 H 2.773547 2.364773 3.892973 1.745482 0.000000 36 H 6.408058 6.984444 4.161568 5.739215 6.953246 37 H 7.417584 7.939727 6.197742 5.430332 6.557490 38 H 2.619140 2.413024 1.759398 4.047199 4.210441 39 O 6.595140 5.718930 6.578904 4.970537 4.056696 40 H 7.515262 6.588635 7.533664 5.882485 4.919575 41 O 6.514119 6.185233 7.078983 4.466547 3.883263 42 H 5.960304 5.655075 6.833344 4.071101 3.339455 36 37 38 39 40 36 H 0.000000 37 H 4.279854 0.000000 38 H 5.518280 7.749785 0.000000 39 O 7.867902 6.279511 6.909509 0.000000 40 H 8.680144 6.861765 7.824084 0.959885 0.000000 41 O 8.513800 6.023537 7.766325 2.724531 3.000958 42 H 8.706358 6.509121 7.435316 3.179124 3.557449 41 42 41 O 0.000000 42 H 0.959724 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3780849 0.2111176 0.1536769 Leave Link 202 at Fri Mar 2 20:12:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.0513128853 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031371775 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.0481757078 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.58% GePol: Cavity surface area = 389.111 Ang**2 GePol: Cavity volume = 490.542 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150797155 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.0330959923 Hartrees. Leave Link 301 at Fri Mar 2 20:12:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96424. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 20:12:55 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:12:57 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 0.000033 -0.000028 Rot= 1.000000 0.000047 -0.000026 -0.000018 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45954181154 Leave Link 401 at Fri Mar 2 20:13:05 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 1865 376. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 8.14D-14 for 1825 1202. E= -1479.00356234054 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00356234054 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.68D-04 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00360020882 Delta-E= -0.000037868275 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00360020882 IErMin= 2 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-07 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-01 0.110D+01 Coeff: -0.951D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.03D-04 DE=-3.79D-05 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.10D+00 E= -1479.00360221892 Delta-E= -0.000002010102 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00360221892 IErMin= 3 ErrMin= 9.13D-06 ErrMax= 9.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 7.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.226D+00 0.807D+00 Coeff: -0.323D-01 0.226D+00 0.807D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=4.89D-05 DE=-2.01D-06 OVMax= 8.27D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-07 CP: 1.00D+00 1.12D+00 9.90D-01 E= -1479.00360232502 Delta-E= -0.000000106106 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00360232502 IErMin= 4 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.107D+00 0.459D+00 0.645D+00 Coeff: 0.206D-02-0.107D+00 0.459D+00 0.645D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=2.82D-05 DE=-1.06D-07 OVMax= 4.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.12D+00 1.11D+00 7.52D-01 E= -1479.00360239318 Delta-E= -0.000000068160 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00360239318 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 8.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.514D-01 0.113D+00 0.224D+00 0.712D+00 Coeff: 0.252D-02-0.514D-01 0.113D+00 0.224D+00 0.712D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.91D-08 MaxDP=5.61D-06 DE=-6.82D-08 OVMax= 9.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 1.12D+00 1.13D+00 7.95D-01 8.39D-01 E= -1479.00360239522 Delta-E= -0.000000002041 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00360239522 IErMin= 6 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-03-0.863D-02-0.711D-02 0.159D-01 0.283D+00 0.716D+00 Coeff: 0.795D-03-0.863D-02-0.711D-02 0.159D-01 0.283D+00 0.716D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=1.65D-06 DE=-2.04D-09 OVMax= 3.47D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.12D+00 1.14D+00 8.00D-01 9.15D-01 CP: 9.24D-01 E= -1479.00360239553 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00360239553 IErMin= 7 ErrMin= 1.37D-07 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 2.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-04 0.400D-02-0.198D-01-0.259D-01 0.193D-01 0.309D+00 Coeff-Com: 0.713D+00 Coeff: -0.267D-04 0.400D-02-0.198D-01-0.259D-01 0.193D-01 0.309D+00 Coeff: 0.713D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=5.34D-07 DE=-3.05D-10 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 1.00D+00 1.12D+00 1.14D+00 8.04D-01 9.33D-01 CP: 9.98D-01 8.57D-01 E= -1479.00360239552 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00360239553 IErMin= 8 ErrMin= 3.16D-08 ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-04 0.225D-02-0.777D-02-0.116D-01-0.978D-02 0.806D-01 Coeff-Com: 0.285D+00 0.661D+00 Coeff: -0.625D-04 0.225D-02-0.777D-02-0.116D-01-0.978D-02 0.806D-01 Coeff: 0.285D+00 0.661D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=1.17D-07 DE= 1.00D-11 OVMax= 2.81D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00360240 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473729057106D+03 PE=-7.571465871184D+03 EE= 2.572700115691D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 20:29:11 2018, MaxMem= 3087007744 cpu: 11508.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:29:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61382836D+02 Leave Link 801 at Fri Mar 2 20:29:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:29:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:29:12 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:29:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:29:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96424. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Fri Mar 2 20:29:34 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:29:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:34:19 2018, MaxMem= 3087007744 cpu: 3416.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.75429094D-01-2.02845992D-01 1.15554496D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000516197 -0.000048383 0.000179833 2 6 -0.000028678 -0.000008203 0.000072060 3 6 0.000033007 0.000337028 -0.000043322 4 6 0.000080077 -0.000370121 0.000135245 5 6 0.000173253 0.000299029 -0.000042538 6 6 0.000221697 -0.000445936 0.000135725 7 6 0.000284479 -0.000119725 0.000015120 8 8 -0.000170971 -0.000293198 0.000300478 9 14 0.000080217 -0.000042490 -0.000023742 10 1 -0.000026807 -0.000003889 0.000011294 11 6 -0.000129654 0.000001062 0.000043432 12 6 -0.000269992 0.000139220 -0.000108809 13 6 -0.000023487 0.000089710 -0.000094622 14 6 -0.000064889 0.000115162 -0.000135578 15 6 0.000033243 0.000042832 -0.000057774 16 6 -0.000054380 0.000089980 -0.000125284 17 6 0.000040238 0.000017813 -0.000046472 18 6 0.000003912 0.000043330 -0.000082608 19 1 -0.000008635 0.000012692 -0.000014182 20 1 0.000004208 -0.000000124 -0.000001448 21 1 -0.000005895 0.000010121 -0.000013303 22 1 0.000006338 -0.000002252 -0.000000865 23 1 0.000001701 0.000001848 -0.000006418 24 1 -0.000034562 -0.000000091 -0.000013690 25 1 -0.000025420 0.000022425 -0.000023040 26 6 -0.000101175 -0.000009276 0.000126542 27 6 -0.000154990 0.000177248 0.000021723 28 1 0.000033483 -0.000014522 -0.000000711 29 1 -0.000017724 0.000052860 -0.000002290 30 1 0.000011241 -0.000049537 0.000018662 31 1 -0.000002679 -0.000001662 0.000024524 32 1 -0.000007333 -0.000011980 0.000001755 33 1 -0.000007555 0.000025030 0.000007577 34 1 -0.000020039 -0.000007495 0.000004046 35 1 -0.000010721 0.000004622 -0.000004943 36 1 0.000008666 0.000048339 -0.000012900 37 1 0.000041707 -0.000063848 0.000009184 38 1 -0.000012739 0.000016866 -0.000001047 39 8 0.000553192 -0.000184417 -0.000016095 40 1 0.000055932 -0.000010761 -0.000017738 41 8 0.000022112 0.000153697 -0.000209095 42 1 0.000005816 -0.000013004 -0.000008689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553192 RMS 0.000126694 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:34:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 300 Point Number: 140 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.488374 -0.254491 -1.162411 2 6 1.621111 -0.439646 0.672483 3 6 2.864634 -0.464092 1.311716 4 6 0.485249 -0.555943 1.477543 5 6 2.965267 -0.585764 2.690329 6 6 0.583159 -0.657590 2.857735 7 6 1.823996 -0.671783 3.472931 8 8 -0.295616 -0.449217 -1.129370 9 14 -1.653900 0.378577 -1.342453 10 1 1.211739 1.049383 -1.601162 11 6 1.518516 -1.836407 -2.137304 12 6 3.322932 -0.020028 -1.583275 13 6 -2.415159 0.954361 0.256702 14 6 -3.400573 0.211264 0.911962 15 6 -1.927838 2.101601 0.889674 16 6 -3.878658 0.597031 2.157968 17 6 -2.402256 2.493368 2.133677 18 6 -3.378012 1.737958 2.770657 19 1 -3.797587 -0.679328 0.438522 20 1 -1.158162 2.694460 0.405903 21 1 -4.642584 0.008938 2.651333 22 1 -2.009127 3.384007 2.607768 23 1 -3.748205 2.039837 3.742551 24 1 3.295237 0.473568 -2.562725 25 1 3.864973 0.655144 -0.921963 26 6 2.924585 -2.157965 -2.636451 27 6 3.930863 -1.401741 -1.760366 28 1 1.903265 -0.753123 4.549618 29 1 3.781021 -0.389229 0.748944 30 1 -0.491992 -0.568117 1.030413 31 1 3.109576 -3.232392 -2.633511 32 1 3.032265 -1.813717 -3.667271 33 1 4.034476 -1.912465 -0.798736 34 1 1.133932 -2.586540 -1.443554 35 1 0.784408 -1.750873 -2.935600 36 1 3.944763 -0.604402 3.150893 37 1 -0.323123 -0.727388 3.446134 38 1 4.918041 -1.382430 -2.224869 39 8 -1.274977 1.681127 -2.274469 40 1 -1.985562 2.290070 -2.488094 41 8 -2.802705 -0.562656 -2.040900 42 1 -2.502444 -1.225074 -2.667091 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.60312 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. Point Number141 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:34:19 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.485987 -0.254745 -1.161563 2 6 0 1.620875 -0.439745 0.673214 3 6 0 2.865068 -0.459949 1.311255 4 6 0 0.486113 -0.560509 1.479260 5 6 0 2.967546 -0.582088 2.689680 6 6 0 0.585868 -0.663085 2.859275 7 6 0 1.827372 -0.673236 3.473261 8 8 0 -0.297170 -0.451909 -1.126666 9 14 0 -1.653551 0.378305 -1.342577 10 1 0 1.207668 1.049005 -1.599723 11 6 0 1.516958 -1.836557 -2.136695 12 6 0 3.319668 -0.018346 -1.584620 13 6 0 -2.415450 0.955411 0.255550 14 6 0 -3.401434 0.212671 0.910341 15 6 0 -1.927415 2.102077 0.888977 16 6 0 -3.879375 0.598189 2.156450 17 6 0 -2.401736 2.493606 2.133097 18 6 0 -3.378006 1.738521 2.769661 19 1 0 -3.798940 -0.677479 0.436475 20 1 0 -1.157268 2.694601 0.405552 21 1 0 -4.643704 0.010370 2.649515 22 1 0 -2.008091 3.383779 2.607634 23 1 0 -3.748045 2.040191 3.741679 24 1 0 3.290127 0.473664 -2.564830 25 1 0 3.861553 0.658659 -0.925062 26 6 0 2.923360 -2.158090 -2.634945 27 6 0 3.929064 -1.399563 -1.760108 28 1 0 1.907958 -0.755259 4.549798 29 1 0 3.780607 -0.381392 0.747624 30 1 0 -0.491557 -0.575343 1.032917 31 1 0 3.109120 -3.232373 -2.629947 32 1 0 3.031065 -1.815721 -3.666381 33 1 0 4.033470 -1.908803 -0.797775 34 1 0 1.131502 -2.586883 -1.443685 35 1 0 0.783550 -1.750448 -2.935614 36 1 0 3.947554 -0.597309 3.149275 37 1 0 -0.319479 -0.736781 3.448624 38 1 0 4.916093 -1.379875 -2.224911 39 8 0 -1.269908 1.679454 -2.274601 40 1 0 -1.978709 2.289474 -2.491039 41 8 0 -2.802555 -0.561242 -2.042866 42 1 0 -2.501928 -1.225299 -2.667146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.849006 0.000000 3 C 2.838802 1.398399 0.000000 4 C 2.840279 1.397132 2.386998 0.000000 5 C 4.139352 2.428975 1.387615 2.760994 0.000000 6 C 4.140542 2.428988 2.762677 1.387412 2.389082 7 C 4.666184 2.817344 2.407608 2.405769 1.386472 8 O 1.794363 2.630325 3.992902 2.723266 5.023923 9 Si 3.207837 3.931219 5.306921 3.663646 6.207736 10 H 1.403285 2.748337 3.673922 3.548424 4.914937 11 C 1.858486 3.139660 3.949786 3.970651 5.193437 12 C 1.896641 2.856797 2.964417 4.208365 4.325672 13 C 4.323644 4.291017 5.567910 3.494932 6.104550 14 C 5.328991 5.070055 6.315234 4.004310 6.660449 15 C 4.627163 4.370100 5.450705 3.641829 5.865826 16 C 6.365832 5.790513 6.879064 4.567128 6.968336 17 C 5.789871 5.188179 6.094106 4.253797 6.212798 18 C 6.563998 5.841981 6.777624 4.677830 6.757045 19 H 5.537408 5.430189 6.724698 4.411663 7.132416 20 H 4.259259 4.196885 5.191403 3.801222 5.741779 21 H 7.222722 6.584324 7.641584 5.292488 7.634379 22 H 6.297165 5.615221 6.340546 4.801217 6.363316 23 H 7.530179 6.662647 7.476023 5.459879 7.285754 24 H 2.398887 3.755748 4.009531 5.028585 5.369222 25 H 2.556082 2.963379 2.691724 4.319807 3.924928 26 C 2.803501 3.948809 4.296460 5.041738 5.553140 27 C 2.763601 3.488558 3.383523 4.801190 4.625299 28 H 5.748758 3.899984 3.389901 3.389362 2.147732 29 H 2.987693 2.161802 1.077990 3.379506 2.114930 30 H 2.971398 2.147124 3.370121 1.074840 3.835401 31 H 3.695536 4.574332 4.824828 5.559191 5.944954 32 H 3.331370 4.765924 5.161640 5.876220 6.474982 33 H 3.059071 3.184738 2.812890 4.425667 3.880555 34 H 2.375736 3.054660 3.888289 3.614738 4.947218 35 H 2.424418 3.929718 4.902448 4.582089 6.146448 36 H 4.975940 3.401345 2.137513 3.843420 1.082533 37 H 4.974524 3.399428 3.845299 2.135052 3.377049 38 H 3.763277 4.487921 4.190159 5.832406 5.346634 39 O 3.546116 4.640823 5.876515 4.710893 6.907580 40 H 4.499408 5.515263 6.743807 5.473666 7.716939 41 O 4.388875 5.192165 6.586526 4.818787 7.462672 42 H 4.371753 5.364009 6.724438 5.153932 7.682736 6 7 8 9 10 6 C 0.000000 7 C 1.385068 0.000000 8 O 4.088040 5.071685 0.000000 9 Si 4.873915 6.034473 1.604881 0.000000 10 H 4.816695 5.393081 2.177398 2.950006 0.000000 11 C 5.215715 5.737707 2.495690 3.948210 2.951349 12 C 5.257143 5.313944 3.671405 4.994880 2.366434 13 C 4.290317 5.568456 2.894509 1.862137 4.071583 14 C 4.523700 5.890144 3.771938 2.856251 5.314480 15 C 4.224309 5.336601 3.639143 2.833060 4.139002 16 C 4.692885 5.993119 4.971292 4.152810 6.339564 17 C 4.406564 5.450714 4.871479 4.136978 5.389677 18 C 4.635519 5.779930 5.428711 4.662021 6.371449 19 H 5.009662 6.393550 3.841444 2.980336 5.673885 20 H 4.509250 5.446214 3.603885 2.944059 3.510276 21 H 5.276928 6.559017 5.776297 5.001319 7.305707 22 H 4.813424 5.649731 5.620031 4.976217 5.787411 23 H 5.183545 6.206449 6.466829 5.744426 7.353375 24 H 6.166533 6.317720 3.974128 5.093422 2.366238 25 H 5.176710 5.025643 4.309174 5.537986 2.765980 26 C 6.155109 6.380922 3.944334 5.389956 3.781632 27 C 5.749613 5.686195 4.377253 5.873733 3.664315 28 H 2.148089 1.082660 6.097282 6.977779 6.446889 29 H 3.839893 3.365918 4.488451 5.871639 3.765114 30 H 2.122293 3.367832 2.171824 2.811165 3.529400 31 H 6.565029 6.741010 4.646896 6.113702 4.796569 32 H 7.063409 7.329983 4.403099 5.670929 3.975236 33 H 5.178010 4.963391 4.580955 6.153851 4.168561 34 H 4.744911 5.321903 2.588382 4.069285 3.640032 35 H 5.899336 6.582069 2.475167 3.606773 3.130721 36 H 3.374813 2.146138 6.026814 7.245753 5.724535 37 H 1.082782 2.147933 4.584204 5.096938 5.568395 38 H 6.716664 6.519870 5.407899 6.857837 4.476911 39 O 5.940376 6.940188 2.608962 1.645855 2.644109 40 H 6.627255 7.670513 3.493460 2.253277 3.533583 41 O 5.960097 7.202529 2.669893 1.641146 4.344095 42 H 6.355462 7.533406 2.798601 2.246279 4.480285 11 12 13 14 15 11 C 0.000000 12 C 2.619244 0.000000 13 C 5.383471 6.101312 0.000000 14 C 6.137943 7.172964 1.397347 0.000000 15 C 6.044107 6.176306 1.397946 2.396465 0.000000 16 C 7.312967 8.136457 2.425717 1.389186 2.770978 17 C 7.234473 7.270886 2.427223 2.774381 1.387843 18 C 7.798345 8.179559 2.803664 2.405377 2.402782 19 H 6.018591 7.429257 2.147815 1.083941 3.381316 20 H 5.843449 5.600341 2.151814 3.383942 1.085316 21 H 8.017026 9.019092 3.404304 2.146832 3.853954 22 H 7.885844 7.585148 3.405174 3.857218 2.145471 23 H 8.792310 9.086232 3.886599 3.387690 3.384735 24 H 2.943560 1.097159 6.382808 7.544661 6.465544 25 H 3.631981 1.089492 6.393957 7.504571 6.235892 26 C 1.526304 2.416349 6.822884 7.628406 7.355071 27 C 2.480128 1.519842 7.061278 7.966605 7.319664 28 H 6.784635 6.337748 6.329204 6.509391 6.022962 29 H 3.944732 2.404918 6.357696 7.208404 6.226485 30 H 3.958691 4.656950 2.578541 3.017180 3.041544 31 H 2.174070 3.386297 7.508962 8.172471 8.136699 32 H 2.152416 2.765425 7.261215 8.150939 7.790183 33 H 2.851449 2.168517 7.134549 7.918087 7.380003 34 H 1.091709 3.377176 5.293026 5.824642 6.065034 35 H 1.087921 3.355183 5.266764 6.013260 6.067848 36 H 5.948531 4.810323 7.160476 7.725058 6.849153 37 H 5.981455 6.252447 4.177599 4.103996 4.146850 38 H 3.430810 2.193697 8.084415 9.030352 8.285764 39 O 4.488649 4.941943 2.870221 4.103500 3.258704 40 H 5.419352 5.849822 3.084512 4.231624 3.385595 41 O 4.504822 6.163305 2.780791 3.111114 4.056457 42 H 4.099568 6.043143 3.647619 3.959202 4.903826 16 17 18 19 20 16 C 0.000000 17 C 2.403449 0.000000 18 C 1.388437 1.388694 0.000000 19 H 2.142921 3.858300 3.384966 0.000000 20 H 3.856223 2.138577 3.381535 4.283726 0.000000 21 H 1.082979 3.385198 2.145444 2.466639 4.939201 22 H 3.385968 1.082843 2.147043 4.941142 2.459274 23 H 2.146991 2.146082 1.082936 4.279333 4.274356 24 H 8.585321 7.651666 8.632535 7.783819 5.790946 25 H 8.331947 7.207507 8.199287 7.894442 5.577111 26 C 8.765372 8.528138 9.170636 7.537583 7.031697 27 C 8.961147 8.390044 9.152030 8.066500 6.879174 28 H 6.407274 5.913462 6.109766 7.035209 6.202574 29 H 7.849821 6.957479 7.734883 7.591707 5.827637 30 H 3.757235 3.778575 4.086788 3.362285 3.395481 31 H 9.296336 9.265148 9.795324 7.978203 7.908562 32 H 9.353422 9.039888 9.753537 8.048478 7.380093 33 H 8.810537 8.329651 8.997753 8.024100 7.041526 34 H 6.943669 7.147623 7.536384 5.611603 6.045843 35 H 7.293015 7.338247 7.876650 5.789772 5.889705 36 H 7.979708 7.134414 7.698314 8.208160 6.665125 37 H 4.015559 4.062241 3.992831 4.602522 4.662248 38 H 10.023438 9.356640 10.171638 9.139373 7.772156 39 O 5.254775 4.622951 5.467371 4.393298 2.868176 40 H 5.298313 4.647930 5.471430 4.548229 3.037948 41 O 4.487546 5.189548 5.364743 2.674589 4.393430 42 H 5.337559 6.073106 6.253848 3.408051 5.158992 21 22 23 24 25 21 H 0.000000 22 H 4.281132 0.000000 23 H 2.472893 2.473606 0.000000 24 H 9.505247 7.955769 9.579244 0.000000 25 H 9.248637 7.372852 9.032889 1.746308 0.000000 26 C 9.480939 9.083840 10.138764 2.658112 3.426073 27 C 9.742948 8.786771 10.051844 2.136539 2.222192 28 H 6.864514 6.019890 6.360658 7.351093 5.982456 29 H 8.645212 7.151585 8.456301 3.456015 1.971328 30 H 4.494082 4.522638 4.978265 5.324034 4.930113 31 H 9.924434 9.868717 10.743289 3.711026 4.314270 32 H 10.105802 9.580770 10.756567 2.553784 3.785115 33 H 9.532072 8.724030 9.836319 3.057971 2.576357 34 H 7.540094 7.868865 8.491631 3.909421 4.272669 35 H 7.984312 8.054883 8.915746 3.371510 4.395477 36 H 8.627210 7.184159 8.156568 5.850657 4.264396 37 H 4.460463 4.531853 4.421823 7.117307 6.209462 38 H 10.820468 9.694855 11.061841 2.488959 2.637666 39 O 6.198005 5.223586 6.516664 4.725683 5.403256 40 H 6.222685 5.214866 6.483784 5.573441 6.262628 41 O 5.072969 6.149919 6.412672 6.201955 6.866439 42 H 5.863529 7.022163 7.299950 6.036956 6.861344 26 27 28 29 30 26 C 0.000000 27 C 1.533670 0.000000 28 H 7.390501 6.656944 0.000000 29 H 3.915776 2.710614 4.254776 0.000000 30 H 5.255470 5.293601 4.261279 4.286070 0.000000 31 H 1.090237 2.188178 7.689449 4.470680 5.782842 32 H 1.092098 2.147899 8.360117 4.701335 6.002567 33 H 2.160945 1.093759 5.868986 2.187506 5.060180 34 H 2.194019 3.055520 6.315028 4.084579 3.579689 35 H 2.198945 3.376269 7.634532 4.941953 4.330820 36 H 6.078010 4.974534 2.479186 2.417110 4.917841 37 H 7.038888 6.754279 2.484835 4.922643 2.427203 38 H 2.178240 1.091172 7.438797 3.335005 6.364227 39 O 5.695620 6.064187 7.911958 6.236075 4.077943 40 H 6.620560 7.003216 8.599416 7.126863 4.778814 41 O 5.973825 6.789508 8.104924 7.152426 3.847252 42 H 5.504988 6.496979 8.470674 7.200213 4.260810 31 32 33 34 35 31 H 0.000000 32 H 1.757041 0.000000 33 H 2.441950 3.040129 0.000000 34 H 2.394754 3.023807 3.049330 0.000000 35 H 2.774493 2.364235 3.893252 1.745435 0.000000 36 H 6.406711 6.984100 4.160120 5.743156 6.954604 37 H 7.411633 7.938108 6.193038 5.427976 6.557644 38 H 2.619342 2.412702 1.759404 4.048495 4.209552 39 O 6.590008 5.714164 6.571333 4.965765 4.051895 40 H 7.509733 6.582696 7.525886 5.877858 4.914132 41 O 6.513640 6.183902 7.077952 4.465315 3.882185 42 H 5.959328 5.653413 6.831775 4.068486 3.337997 36 37 38 39 40 36 H 0.000000 37 H 4.279794 0.000000 38 H 5.516552 7.746856 0.000000 39 O 7.862823 6.284649 6.901346 0.000000 40 H 8.675670 6.869560 7.814937 0.959879 0.000000 41 O 8.516079 6.029340 7.764072 2.724596 3.001027 42 H 8.707522 6.511864 7.432799 3.179552 3.557864 41 42 41 O 0.000000 42 H 0.959726 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3779299 0.2112147 0.1537249 Leave Link 202 at Fri Mar 2 20:34:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.1715289791 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031383477 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.1683906313 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3496 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 389.074 Ang**2 GePol: Cavity volume = 490.475 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150803341 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.1533102973 Hartrees. Leave Link 301 at Fri Mar 2 20:34:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44583 LenP2D= 96426. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 20:34:24 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:34:24 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000034 -0.000028 Rot= 1.000000 0.000049 -0.000028 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45957283096 Leave Link 401 at Fri Mar 2 20:34:33 2018, MaxMem= 3087007744 cpu: 100.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2178 64. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 9.22D-14 for 1739 1206. E= -1479.00360599718 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00360599718 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 3.28D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.28D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00364409722 Delta-E= -0.000038100033 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00364409722 IErMin= 2 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-01 0.110D+01 Coeff: -0.953D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.07D-04 DE=-3.81D-05 OVMax= 3.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.10D+00 E= -1479.00364614717 Delta-E= -0.000002049952 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00364614717 IErMin= 3 ErrMin= 9.37D-06 ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 7.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-01 0.204D+00 0.826D+00 Coeff: -0.305D-01 0.204D+00 0.826D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=4.64D-05 DE=-2.05D-06 OVMax= 8.34D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.91D-07 CP: 1.00D+00 1.12D+00 9.99D-01 E= -1479.00364625055 Delta-E= -0.000000103385 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00364625055 IErMin= 4 ErrMin= 5.88D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.108D+00 0.470D+00 0.635D+00 Coeff: 0.210D-02-0.108D+00 0.470D+00 0.635D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=2.76D-05 DE=-1.03D-07 OVMax= 4.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.12D+00 1.11D+00 7.48D-01 E= -1479.00364631728 Delta-E= -0.000000066729 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00364631728 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 8.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-02-0.514D-01 0.116D+00 0.222D+00 0.711D+00 Coeff: 0.252D-02-0.514D-01 0.116D+00 0.222D+00 0.711D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=5.41D-06 DE=-6.67D-08 OVMax= 9.71D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.12D+00 1.14D+00 7.91D-01 8.33D-01 E= -1479.00364631950 Delta-E= -0.000000002217 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00364631950 IErMin= 6 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.852D-02-0.730D-02 0.165D-01 0.281D+00 0.718D+00 Coeff: 0.787D-03-0.852D-02-0.730D-02 0.165D-01 0.281D+00 0.718D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.68D-06 DE=-2.22D-09 OVMax= 3.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.14D+00 7.96D-01 9.10D-01 CP: 9.24D-01 E= -1479.00364631959 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00364631959 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-04 0.401D-02-0.202D-01-0.252D-01 0.196D-01 0.311D+00 Coeff-Com: 0.711D+00 Coeff: -0.264D-04 0.401D-02-0.202D-01-0.252D-01 0.196D-01 0.311D+00 Coeff: 0.711D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=5.60D-07 DE=-9.41D-11 OVMax= 1.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.12D+00 1.14D+00 8.00D-01 9.27D-01 CP: 9.97D-01 8.60D-01 E= -1479.00364631978 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00364631978 IErMin= 8 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.226D-02-0.797D-02-0.115D-01-0.948D-02 0.822D-01 Coeff-Com: 0.286D+00 0.659D+00 Coeff: -0.620D-04 0.226D-02-0.797D-02-0.115D-01-0.948D-02 0.822D-01 Coeff: 0.286D+00 0.659D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=1.13D-07 DE=-1.88D-10 OVMax= 2.73D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00364632 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473730104027D+03 PE=-7.571708139691D+03 EE= 2.572821079047D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 20:50:36 2018, MaxMem= 3087007744 cpu: 11495.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 20:50:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61534658D+02 Leave Link 801 at Fri Mar 2 20:50:36 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 20:50:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 20:50:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 20:50:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 20:50:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44583 LenP2D= 96426. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Fri Mar 2 20:50:59 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 20:50:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 20:55:44 2018, MaxMem= 3087007744 cpu: 3419.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.72579258D-01-2.00591493D-01 1.14810972D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000476679 -0.000054301 0.000168215 2 6 -0.000024490 -0.000008262 0.000067670 3 6 0.000033456 0.000325857 -0.000041724 4 6 0.000081731 -0.000360527 0.000123847 5 6 0.000164657 0.000290665 -0.000039418 6 6 0.000215302 -0.000432995 0.000125391 7 6 0.000273206 -0.000114919 0.000011267 8 8 -0.000164783 -0.000277977 0.000274983 9 14 0.000064521 -0.000044351 -0.000022082 10 1 -0.000024633 -0.000004450 0.000010550 11 6 -0.000112363 -0.000010294 0.000055185 12 6 -0.000251233 0.000131565 -0.000104164 13 6 -0.000025223 0.000080317 -0.000086028 14 6 -0.000069991 0.000112613 -0.000125404 15 6 0.000033713 0.000034882 -0.000053483 16 6 -0.000060455 0.000095005 -0.000117649 17 6 0.000040184 0.000017335 -0.000044997 18 6 0.000000430 0.000049657 -0.000079263 19 1 -0.000009215 0.000012574 -0.000012979 20 1 0.000004228 -0.000001339 -0.000001125 21 1 -0.000006531 0.000011112 -0.000012690 22 1 0.000006426 -0.000002325 -0.000001121 23 1 0.000001365 0.000002808 -0.000006601 24 1 -0.000032438 0.000000107 -0.000013167 25 1 -0.000023863 0.000021375 -0.000021768 26 6 -0.000087558 -0.000009268 0.000122131 27 6 -0.000137260 0.000170744 0.000016773 28 1 0.000032040 -0.000013864 -0.000000775 29 1 -0.000017745 0.000051042 -0.000001559 30 1 0.000011760 -0.000048657 0.000017213 31 1 -0.000001241 -0.000001664 0.000022862 32 1 -0.000007100 -0.000010927 0.000001721 33 1 -0.000005793 0.000024111 0.000006570 34 1 -0.000016849 -0.000008433 0.000006822 35 1 -0.000010795 0.000001688 -0.000003253 36 1 0.000007775 0.000046894 -0.000012009 37 1 0.000039526 -0.000061504 0.000007851 38 1 -0.000011703 0.000016574 -0.000001703 39 8 0.000507688 -0.000168971 -0.000010577 40 1 0.000053918 -0.000012720 -0.000015814 41 8 0.000002201 0.000162840 -0.000196110 42 1 0.000003814 -0.000012016 -0.000013588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507688 RMS 0.000119813 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 20:55:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 300 Point Number: 141 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.485987 -0.254745 -1.161563 2 6 1.620875 -0.439745 0.673214 3 6 2.865068 -0.459949 1.311255 4 6 0.486113 -0.560509 1.479260 5 6 2.967546 -0.582088 2.689680 6 6 0.585868 -0.663085 2.859275 7 6 1.827372 -0.673236 3.473261 8 8 -0.297170 -0.451909 -1.126666 9 14 -1.653551 0.378305 -1.342577 10 1 1.207668 1.049005 -1.599723 11 6 1.516958 -1.836557 -2.136695 12 6 3.319668 -0.018346 -1.584620 13 6 -2.415450 0.955411 0.255550 14 6 -3.401434 0.212671 0.910341 15 6 -1.927415 2.102077 0.888977 16 6 -3.879375 0.598189 2.156450 17 6 -2.401736 2.493606 2.133097 18 6 -3.378006 1.738521 2.769661 19 1 -3.798940 -0.677479 0.436475 20 1 -1.157268 2.694601 0.405552 21 1 -4.643704 0.010370 2.649515 22 1 -2.008091 3.383779 2.607634 23 1 -3.748045 2.040191 3.741679 24 1 3.290127 0.473664 -2.564830 25 1 3.861553 0.658659 -0.925062 26 6 2.923360 -2.158090 -2.634945 27 6 3.929064 -1.399563 -1.760108 28 1 1.907958 -0.755259 4.549798 29 1 3.780607 -0.381392 0.747624 30 1 -0.491557 -0.575343 1.032917 31 1 3.109120 -3.232373 -2.629947 32 1 3.031065 -1.815721 -3.666381 33 1 4.033470 -1.908803 -0.797775 34 1 1.131502 -2.586883 -1.443685 35 1 0.783550 -1.750448 -2.935614 36 1 3.947554 -0.597309 3.149275 37 1 -0.319479 -0.736781 3.448624 38 1 4.916093 -1.379875 -2.224911 39 8 -1.269908 1.679454 -2.274601 40 1 -1.978709 2.289474 -2.491039 41 8 -2.802555 -0.561242 -2.042866 42 1 -2.501928 -1.225299 -2.667146 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.71463 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. Point Number142 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 20:55:45 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.483666 -0.255039 -1.160730 2 6 0 1.620683 -0.439850 0.673921 3 6 0 2.865523 -0.455734 1.310791 4 6 0 0.487035 -0.565188 1.480924 5 6 0 2.969828 -0.578335 2.689028 6 6 0 0.588618 -0.668690 2.860758 7 6 0 1.830762 -0.674703 3.473560 8 8 0 -0.298738 -0.454586 -1.124065 9 14 0 -1.653254 0.378014 -1.342695 10 1 0 1.203654 1.048563 -1.598346 11 6 0 1.515525 -1.836857 -2.135914 12 6 0 3.316468 -0.016669 -1.585979 13 6 0 -2.415766 0.956397 0.254446 14 6 0 -3.402397 0.214115 0.908766 15 6 0 -1.926958 2.102479 0.888302 16 6 0 -3.880206 0.599470 2.154948 17 6 0 -2.401189 2.493853 2.132509 18 6 0 -3.378049 1.739192 2.768657 19 1 0 -3.800457 -0.675576 0.434495 20 1 0 -1.156290 2.694595 0.405216 21 1 0 -4.645002 0.012006 2.647711 22 1 0 -2.006979 3.383551 2.607465 23 1 0 -3.747943 2.040719 3.740774 24 1 0 3.285071 0.473770 -2.566933 25 1 0 3.858169 0.662176 -0.928168 26 6 0 2.922242 -2.158225 -2.633415 27 6 0 3.927391 -1.397356 -1.759895 28 1 0 1.912656 -0.757404 4.549946 29 1 0 3.780205 -0.373425 0.746319 30 1 0 -0.491041 -0.582774 1.035336 31 1 0 3.108854 -3.232348 -2.626430 32 1 0 3.029839 -1.817678 -3.665459 33 1 0 4.032678 -1.905099 -0.796866 34 1 0 1.129436 -2.587333 -1.443459 35 1 0 0.782682 -1.750429 -2.935353 36 1 0 3.950326 -0.590071 3.147677 37 1 0 -0.315789 -0.746357 3.451029 38 1 0 4.914237 -1.377238 -2.225064 39 8 0 -1.264994 1.677821 -2.274675 40 1 0 -1.972088 2.288797 -2.493932 41 8 0 -2.802568 -0.559710 -2.044824 42 1 0 -2.501770 -1.225104 -2.667597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.849020 0.000000 3 C 2.838701 1.398386 0.000000 4 C 2.840387 1.397182 2.387075 0.000000 5 C 4.139304 2.428997 1.387605 2.761149 0.000000 6 C 4.140602 2.428946 2.762615 1.387435 2.389103 7 C 4.666181 2.817316 2.407540 2.405867 1.386451 8 O 1.793914 2.630047 3.992627 2.723167 5.023795 9 Si 3.205329 3.931196 5.306173 3.666509 6.208243 10 H 1.403315 2.748178 3.672573 3.549597 4.914035 11 C 1.858533 3.139723 3.950920 3.969439 5.194125 12 C 1.896529 2.856907 2.964356 4.208617 4.325657 13 C 4.321559 4.291665 5.567944 3.499390 6.106326 14 C 5.326963 5.070912 6.316418 4.007788 6.663524 15 C 4.624800 4.369799 5.448928 3.646232 5.865823 16 C 6.363570 5.790803 6.879746 4.569850 6.971041 17 C 5.787394 5.187441 6.092088 4.257245 6.212557 18 C 6.561502 5.841529 6.776818 4.680524 6.758166 19 H 5.535662 5.431542 6.726925 4.414724 7.136465 20 H 4.256982 4.196252 5.188412 3.805766 5.740446 21 H 7.220534 6.584742 7.642913 5.294559 7.637790 22 H 6.294699 5.613993 6.337408 4.804347 6.361744 23 H 7.527614 6.661903 7.474960 5.461934 7.286567 24 H 2.398673 3.756066 4.009581 5.029273 5.369491 25 H 2.556098 2.964372 2.692213 4.321422 3.925828 26 C 2.803644 3.947828 4.296331 5.039423 5.552182 27 C 2.763273 3.487288 3.382798 4.799109 4.623920 28 H 5.748759 3.899956 3.389850 3.389430 2.147718 29 H 2.987464 2.161756 1.077983 3.379553 2.114904 30 H 2.971461 2.147190 3.370242 1.074937 3.835665 31 H 3.695116 4.572200 4.823951 5.555000 5.942829 32 H 3.332591 4.765958 5.161876 5.875359 6.474495 33 H 3.058195 3.182435 2.811606 4.422134 3.878326 34 H 2.375922 3.055536 3.891478 3.612999 4.949804 35 H 2.424222 3.930232 4.903488 4.582106 6.147444 36 H 4.975845 3.401363 2.137521 3.843575 1.082531 37 H 4.974712 3.399441 3.845234 2.135103 3.377004 38 H 3.763104 4.486681 4.189113 5.830427 5.344836 39 O 3.540049 4.637443 5.871013 4.712241 6.903789 40 H 4.493413 5.512604 6.738756 5.476494 7.714016 41 O 4.387055 5.193370 6.587733 4.822076 7.465270 42 H 4.369825 5.364418 6.725127 5.155450 7.684407 6 7 8 9 10 6 C 0.000000 7 C 1.385094 0.000000 8 O 4.088038 5.071625 0.000000 9 Si 4.877561 6.036795 1.604910 0.000000 10 H 4.817763 5.393250 2.177517 2.945661 0.000000 11 C 5.214451 5.737262 2.495207 3.946645 2.951591 12 C 5.257353 5.314063 3.670811 4.991303 2.366190 13 C 4.296522 5.572808 2.893610 1.861937 4.067129 14 C 4.529660 5.895263 3.769916 2.855773 5.310143 15 C 4.230613 5.340109 3.638585 2.833026 4.134596 16 C 4.698594 5.998117 4.968890 4.152331 6.335182 17 C 4.412592 5.454134 4.870202 4.136813 5.385447 18 C 4.641210 5.784073 5.426611 4.661645 6.367079 19 H 5.015056 6.398949 3.839269 2.979754 5.669765 20 H 4.515095 5.448798 3.604364 2.944268 3.506141 21 H 5.281999 6.564230 5.773562 5.000785 7.301385 22 H 4.818915 5.652239 5.619048 4.976157 5.783527 23 H 5.188554 6.210224 6.464536 5.744037 7.349074 24 H 6.167326 6.318352 3.973336 5.088712 2.366610 25 H 5.178526 5.027210 4.308760 5.534291 2.764938 26 C 6.152272 6.378661 3.944012 5.388287 3.782645 27 C 5.747067 5.683936 4.376443 5.871081 3.664336 28 H 2.148093 1.082660 6.097242 6.980552 6.447146 29 H 3.839825 3.365849 4.488061 5.869507 3.762727 30 H 2.122548 3.368109 2.171733 2.815827 3.531222 31 H 6.559967 6.736835 4.645938 6.112313 4.797181 32 H 7.061958 7.328696 4.404104 5.669891 3.977844 33 H 5.173825 4.959723 4.579542 6.151452 4.167717 34 H 4.743412 5.322320 2.586562 4.067776 3.639950 35 H 5.899383 6.582539 2.475771 3.605636 3.130361 36 H 3.374846 2.146139 6.026664 7.245739 5.723116 37 H 1.082776 2.147865 4.584420 5.102236 5.570156 38 H 6.714060 6.517337 5.407272 6.855029 4.477243 39 O 5.942614 6.939761 2.608585 1.645853 2.635832 40 H 6.631489 7.671699 3.493249 2.253463 3.524995 41 O 5.964626 7.206493 2.669834 1.641107 4.340012 42 H 6.357893 7.535754 2.798131 2.246181 4.476944 11 12 13 14 15 11 C 0.000000 12 C 2.618952 0.000000 13 C 5.382484 6.098568 0.000000 14 C 6.136979 7.170785 1.397340 0.000000 15 C 6.042758 6.173035 1.397931 2.396509 0.000000 16 C 7.311709 8.134265 2.425672 1.389161 2.771029 17 C 7.232919 7.267838 2.427159 2.774377 1.387847 18 C 7.796794 8.176947 2.803572 2.405337 2.402786 19 H 6.017910 7.427456 2.147818 1.083944 3.381350 20 H 5.842088 5.596551 2.151824 3.383983 1.085312 21 H 8.015825 9.017203 3.404274 2.146822 3.854006 22 H 7.884183 7.581923 3.405126 3.857214 2.145478 23 H 8.790628 9.083669 3.886506 3.387647 3.384730 24 H 2.942119 1.097173 6.379080 7.541229 6.461933 25 H 3.632052 1.089489 6.391198 7.502727 6.232313 26 C 1.526315 2.416361 6.821653 7.627326 7.353287 27 C 2.480251 1.519793 7.059275 7.965198 7.316774 28 H 6.784073 6.337898 6.334325 6.515507 6.027371 29 H 3.946856 2.404566 6.356133 7.208423 6.222697 30 H 3.956748 4.657133 2.585229 3.021101 3.048616 31 H 2.174098 3.386183 7.507760 8.171420 8.134686 32 H 2.152447 2.765868 7.260563 8.150177 7.789365 33 H 2.851976 2.168368 7.132731 7.917108 7.376837 34 H 1.091683 3.378125 5.292387 5.823966 6.064073 35 H 1.087948 3.353626 5.266099 6.012618 6.066908 36 H 5.949711 4.810204 7.161667 7.727999 6.848143 37 H 5.979702 6.252774 4.186576 4.112512 4.156838 38 H 3.430808 2.193728 8.082250 9.028826 8.282718 39 O 4.483692 4.933092 2.870745 4.104293 3.259287 40 H 5.414114 5.840238 3.086376 4.234199 3.387662 41 O 4.503924 6.160198 2.781157 3.111638 4.056743 42 H 4.098242 6.040042 3.647557 3.958895 4.903838 16 17 18 19 20 16 C 0.000000 17 C 2.403472 0.000000 18 C 1.388440 1.388688 0.000000 19 H 2.142909 3.858300 3.384944 0.000000 20 H 3.856271 2.138600 3.381547 4.283752 0.000000 21 H 1.082979 3.385217 2.145452 2.466648 4.939249 22 H 3.385980 1.082843 2.147030 4.941142 2.459316 23 H 2.146983 2.146065 1.082936 4.279310 4.274361 24 H 8.582141 7.648467 8.629426 7.780378 5.787178 25 H 8.330185 7.204328 8.196910 7.893098 5.572562 26 C 8.763937 8.526123 9.168746 7.536910 7.029763 27 C 8.959457 8.387087 9.149599 8.065727 6.875724 28 H 6.413608 5.918102 6.115353 7.041541 6.205926 29 H 7.849372 6.953591 7.732632 7.593087 5.822206 30 H 3.760009 3.783925 4.090323 3.364797 3.403052 31 H 9.294695 9.262691 9.793012 7.977777 7.906389 32 H 9.352458 9.038905 9.752446 8.047793 7.379342 33 H 8.809075 8.326263 8.995148 8.024088 7.037583 34 H 6.942676 7.146419 7.535128 5.611183 6.044908 35 H 7.292167 7.337178 7.875587 5.789331 5.888740 36 H 7.982339 7.133224 7.698974 8.212388 6.662406 37 H 4.024443 4.072634 4.002627 4.609490 4.671571 38 H 10.021681 9.353568 10.169139 9.138462 7.768494 39 O 5.255828 4.623863 5.468452 4.393933 2.868355 40 H 5.301586 4.650820 5.474818 4.550398 3.038956 41 O 4.488104 5.189938 5.365233 2.675113 4.393567 42 H 5.337236 6.073036 6.253620 3.407572 5.159122 21 22 23 24 25 21 H 0.000000 22 H 4.281133 0.000000 23 H 2.472888 2.473569 0.000000 24 H 9.502200 7.952799 9.576314 0.000000 25 H 9.247354 7.369298 9.030634 1.746279 0.000000 26 C 9.479630 9.081593 10.136705 2.657718 3.426148 27 C 9.741622 8.783373 10.049301 2.136586 2.222214 28 H 6.871198 6.023643 6.366053 7.351822 5.984143 29 H 8.645690 7.146344 8.453867 3.455508 1.970395 30 H 4.495432 4.527847 4.980916 5.324627 4.931620 31 H 9.922937 9.865877 10.740679 3.710782 4.314266 32 H 10.104804 9.579765 10.755364 2.553945 3.785310 33 H 9.531135 8.719905 9.833500 3.057952 2.576547 34 H 7.539123 7.867563 8.490227 3.908875 4.274438 35 H 7.983516 8.053744 8.914596 3.368196 4.394096 36 H 8.630882 7.181294 8.156970 5.850734 4.264871 37 H 4.467943 4.541791 4.430736 7.118341 6.211543 38 H 10.819103 9.691319 11.059250 2.489435 2.637504 39 O 6.199135 5.224495 6.517849 4.715745 5.393646 40 H 6.226133 5.217658 6.487431 5.562137 6.252152 41 O 5.073589 6.150290 6.413197 6.196776 6.863334 42 H 5.863138 7.022165 7.299709 6.031901 6.858299 26 27 28 29 30 26 C 0.000000 27 C 1.533716 0.000000 28 H 7.387980 6.654531 0.000000 29 H 3.917169 2.711310 4.254734 0.000000 30 H 5.252835 5.291445 4.261541 4.286128 0.000000 31 H 1.090235 2.188168 7.684830 4.472090 5.778236 32 H 1.092092 2.147893 8.358538 4.702414 6.001588 33 H 2.161031 1.093760 5.865160 2.188878 5.056633 34 H 2.194147 3.056914 6.315297 4.089387 3.576119 35 H 2.198904 3.375730 7.634961 4.943277 4.330376 36 H 6.077590 4.973580 2.479205 2.417105 4.918107 37 H 7.035530 6.751452 2.484695 4.922571 2.427559 38 H 2.178242 1.091171 7.436023 3.335084 6.362264 39 O 5.690069 6.056614 7.912220 6.228005 4.082336 40 H 6.614372 6.995025 8.601557 7.118674 4.784888 41 O 5.972867 6.787870 8.109464 7.152488 3.851114 42 H 5.503797 6.495206 8.473418 7.200235 4.262315 31 32 33 34 35 31 H 0.000000 32 H 1.757020 0.000000 33 H 2.441791 3.040091 0.000000 34 H 2.394485 3.023440 3.051612 0.000000 35 H 2.775355 2.363746 3.893523 1.745392 0.000000 36 H 6.405468 6.983777 4.158786 5.746738 6.955836 37 H 7.405663 7.936332 6.188414 5.425300 6.557490 38 H 2.619530 2.412402 1.759412 4.049686 4.208744 39 O 6.585138 5.709500 6.564035 4.961426 4.047514 40 H 7.504436 6.576845 7.518378 5.873635 4.909068 41 O 6.513538 6.182712 7.077292 4.464701 3.881350 42 H 5.959012 5.652042 6.830888 4.066920 3.336957 36 37 38 39 40 36 H 0.000000 37 H 4.279741 0.000000 38 H 5.514989 7.743979 0.000000 39 O 7.857786 6.289778 6.893384 0.000000 40 H 8.671252 6.877357 7.805996 0.959868 0.000000 41 O 8.518484 6.035173 7.762082 2.724611 3.000897 42 H 8.709203 6.515005 7.430756 3.179776 3.557839 41 42 41 O 0.000000 42 H 0.959727 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3777764 0.2113025 0.1537683 Leave Link 202 at Fri Mar 2 20:55:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.2733364863 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031394863 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.2701969999 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-10 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.62% GePol: Cavity surface area = 389.041 Ang**2 GePol: Cavity volume = 490.413 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150812686 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.2551157313 Hartrees. Leave Link 301 at Fri Mar 2 20:55:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.01D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 20:55:48 2018, MaxMem= 3087007744 cpu: 32.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 20:55:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000035 -0.000029 Rot= 1.000000 0.000051 -0.000029 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45960320196 Leave Link 401 at Fri Mar 2 20:55:57 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3427. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2353 700. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3427. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-13 for 1737 1203. E= -1479.00364738794 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00364738794 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.02D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00368581953 Delta-E= -0.000038431584 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00368581953 IErMin= 2 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 3.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-01 0.110D+01 Coeff: -0.955D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.11D-04 DE=-3.84D-05 OVMax= 3.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.11D+00 E= -1479.00368791375 Delta-E= -0.000002094226 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00368791375 IErMin= 3 ErrMin= 9.59D-06 ErrMax= 9.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.186D+00 0.843D+00 Coeff: -0.290D-01 0.186D+00 0.843D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=4.51D-05 DE=-2.09D-06 OVMax= 8.44D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00368801555 Delta-E= -0.000000101794 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00368801555 IErMin= 4 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.108D+00 0.480D+00 0.626D+00 Coeff: 0.212D-02-0.108D+00 0.480D+00 0.626D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=2.75D-05 DE=-1.02D-07 OVMax= 4.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 1.12D+00 1.12D+00 7.45D-01 E= -1479.00368808128 Delta-E= -0.000000065735 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00368808128 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 8.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.515D-01 0.117D+00 0.222D+00 0.710D+00 Coeff: 0.253D-02-0.515D-01 0.117D+00 0.222D+00 0.710D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=5.40D-06 DE=-6.57D-08 OVMax= 9.75D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.12D+00 1.14D+00 7.87D-01 8.28D-01 E= -1479.00368808357 Delta-E= -0.000000002286 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00368808357 IErMin= 6 ErrMin= 2.99D-07 ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-03-0.840D-02-0.749D-02 0.170D-01 0.277D+00 0.721D+00 Coeff: 0.779D-03-0.840D-02-0.749D-02 0.170D-01 0.277D+00 0.721D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.70D-06 DE=-2.29D-09 OVMax= 3.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.93D-01 9.05D-01 CP: 9.23D-01 E= -1479.00368808397 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00368808397 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-04 0.401D-02-0.205D-01-0.246D-01 0.195D-01 0.313D+00 Coeff-Com: 0.709D+00 Coeff: -0.262D-04 0.401D-02-0.205D-01-0.246D-01 0.195D-01 0.313D+00 Coeff: 0.709D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=5.72D-07 DE=-3.98D-10 OVMax= 1.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.97D-01 9.22D-01 CP: 9.97D-01 8.62D-01 E= -1479.00368808403 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00368808403 IErMin= 8 ErrMin= 3.32D-08 ErrMax= 3.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 4.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.226D-02-0.810D-02-0.113D-01-0.932D-02 0.834D-01 Coeff-Com: 0.286D+00 0.657D+00 Coeff: -0.617D-04 0.226D-02-0.810D-02-0.113D-01-0.932D-02 0.834D-01 Coeff: 0.286D+00 0.657D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=1.08D-07 DE=-6.18D-11 OVMax= 2.65D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00368808 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473730994143D+03 PE=-7.571913606638D+03 EE= 2.572923808680D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 21:11:59 2018, MaxMem= 3087007744 cpu: 11468.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:11:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61724270D+02 Leave Link 801 at Fri Mar 2 21:11:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:11:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:12:00 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:12:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:12:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 21:12:22 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:12:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:17:06 2018, MaxMem= 3087007744 cpu: 3411.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.70004088D-01-1.98504200D-01 1.13808142D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000439146 -0.000058056 0.000155873 2 6 -0.000020989 -0.000008142 0.000062926 3 6 0.000032905 0.000315065 -0.000040610 4 6 0.000082610 -0.000351040 0.000112135 5 6 0.000155205 0.000282104 -0.000036713 6 6 0.000207738 -0.000420063 0.000115180 7 6 0.000261458 -0.000110437 0.000007145 8 8 -0.000159524 -0.000262492 0.000250690 9 14 0.000051690 -0.000045613 -0.000019201 10 1 -0.000022881 -0.000005319 0.000010001 11 6 -0.000097225 -0.000020571 0.000064829 12 6 -0.000234228 0.000124364 -0.000100187 13 6 -0.000025663 0.000071600 -0.000077620 14 6 -0.000073776 0.000110239 -0.000115831 15 6 0.000034893 0.000027624 -0.000048819 16 6 -0.000065839 0.000099685 -0.000110775 17 6 0.000040050 0.000017043 -0.000043161 18 6 -0.000003104 0.000055559 -0.000076322 19 1 -0.000009562 0.000012428 -0.000011896 20 1 0.000004334 -0.000002433 -0.000000731 21 1 -0.000007081 0.000012014 -0.000012169 22 1 0.000006453 -0.000002366 -0.000001303 23 1 0.000000952 0.000003734 -0.000006722 24 1 -0.000030513 0.000000239 -0.000012813 25 1 -0.000022520 0.000020484 -0.000020573 26 6 -0.000075520 -0.000009886 0.000118329 27 6 -0.000121760 0.000164443 0.000012840 28 1 0.000030598 -0.000013238 -0.000000812 29 1 -0.000017937 0.000049239 -0.000000881 30 1 0.000012283 -0.000047997 0.000016024 31 1 -0.000000029 -0.000001629 0.000021501 32 1 -0.000006815 -0.000010178 0.000001881 33 1 -0.000004308 0.000023276 0.000005852 34 1 -0.000013899 -0.000008903 0.000008779 35 1 -0.000010394 -0.000000894 -0.000001498 36 1 0.000006912 0.000045357 -0.000011120 37 1 0.000038524 -0.000059624 0.000006702 38 1 -0.000010751 0.000016234 -0.000002197 39 8 0.000469251 -0.000158633 -0.000003568 40 1 0.000047904 -0.000009900 -0.000015560 41 8 -0.000013058 0.000168220 -0.000181812 42 1 0.000002764 -0.000011536 -0.000017794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469251 RMS 0.000113495 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:17:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 300 Point Number: 142 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.483666 -0.255039 -1.160730 2 6 1.620683 -0.439850 0.673921 3 6 2.865523 -0.455734 1.310791 4 6 0.487035 -0.565188 1.480924 5 6 2.969828 -0.578335 2.689028 6 6 0.588618 -0.668690 2.860758 7 6 1.830762 -0.674703 3.473560 8 8 -0.298738 -0.454586 -1.124065 9 14 -1.653254 0.378014 -1.342695 10 1 1.203654 1.048563 -1.598346 11 6 1.515525 -1.836857 -2.135914 12 6 3.316468 -0.016669 -1.585979 13 6 -2.415766 0.956397 0.254446 14 6 -3.402397 0.214115 0.908766 15 6 -1.926958 2.102479 0.888302 16 6 -3.880206 0.599470 2.154948 17 6 -2.401189 2.493853 2.132509 18 6 -3.378049 1.739192 2.768657 19 1 -3.800457 -0.675576 0.434495 20 1 -1.156290 2.694595 0.405216 21 1 -4.645002 0.012006 2.647711 22 1 -2.006979 3.383551 2.607465 23 1 -3.747943 2.040719 3.740774 24 1 3.285071 0.473770 -2.566933 25 1 3.858169 0.662176 -0.928168 26 6 2.922242 -2.158225 -2.633415 27 6 3.927391 -1.397356 -1.759895 28 1 1.912656 -0.757404 4.549946 29 1 3.780205 -0.373425 0.746319 30 1 -0.491041 -0.582774 1.035336 31 1 3.108854 -3.232348 -2.626430 32 1 3.029839 -1.817678 -3.665459 33 1 4.032678 -1.905099 -0.796866 34 1 1.129436 -2.587333 -1.443459 35 1 0.782682 -1.750429 -2.935353 36 1 3.950326 -0.590071 3.147677 37 1 -0.315789 -0.746357 3.451029 38 1 4.914237 -1.377238 -2.225064 39 8 -1.264994 1.677821 -2.274675 40 1 -1.972088 2.288797 -2.493932 41 8 -2.802568 -0.559710 -2.044824 42 1 -2.501770 -1.225104 -2.667597 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.82613 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. Point Number143 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:17:07 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.481417 -0.255368 -1.159921 2 6 0 1.620530 -0.439959 0.674599 3 6 0 2.865990 -0.451450 1.310321 4 6 0 0.488008 -0.569981 1.482521 5 6 0 2.972100 -0.574508 2.688370 6 6 0 0.591400 -0.674405 2.862174 7 6 0 1.834155 -0.676184 3.473820 8 8 0 -0.300323 -0.457243 -1.121576 9 14 0 -1.653010 0.377710 -1.342799 10 1 0 1.199694 1.048060 -1.597033 11 6 0 1.514213 -1.837299 -2.134972 12 6 0 3.313334 -0.014997 -1.587356 13 6 0 -2.416096 0.957321 0.253398 14 6 0 -3.403454 0.215596 0.907239 15 6 0 -1.926458 2.102806 0.887659 16 6 0 -3.881149 0.600876 2.153462 17 6 0 -2.400614 2.494111 2.131919 18 6 0 -3.378146 1.739974 2.767643 19 1 0 -3.802122 -0.673621 0.432583 20 1 0 -1.155215 2.694444 0.404912 21 1 0 -4.646477 0.013846 2.645916 22 1 0 -2.005793 3.383327 2.607272 23 1 0 -3.747915 2.041426 3.739831 24 1 0 3.280071 0.473877 -2.569046 25 1 0 3.854818 0.665701 -0.931290 26 6 0 2.921229 -2.158381 -2.631855 27 6 0 3.925836 -1.395124 -1.759717 28 1 0 1.917341 -0.759558 4.550055 29 1 0 3.779805 -0.365335 0.745028 30 1 0 -0.490448 -0.590422 1.037659 31 1 0 3.108770 -3.232326 -2.622935 32 1 0 3.028602 -1.819612 -3.664502 33 1 0 4.032079 -1.901349 -0.795994 34 1 0 1.127708 -2.587880 -1.442897 35 1 0 0.781812 -1.750790 -2.934840 36 1 0 3.953063 -0.582703 3.146098 37 1 0 -0.312060 -0.756121 3.453340 38 1 0 4.912473 -1.374531 -2.225308 39 8 0 -1.260238 1.676229 -2.274688 40 1 0 -1.965665 2.288125 -2.496723 41 8 0 -2.802722 -0.558090 -2.046756 42 1 0 -2.501895 -1.224545 -2.668388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.849024 0.000000 3 C 2.838589 1.398372 0.000000 4 C 2.840483 1.397230 2.387153 0.000000 5 C 4.139243 2.429016 1.387596 2.761305 0.000000 6 C 4.140649 2.428901 2.762556 1.387457 2.389125 7 C 4.666162 2.817282 2.407471 2.405964 1.386430 8 O 1.793549 2.629871 3.992455 2.723142 5.023763 9 Si 3.202946 3.931227 5.305461 3.669402 6.208759 10 H 1.403338 2.748020 3.671210 3.550804 4.913129 11 C 1.858577 3.139674 3.951952 3.968054 5.194680 12 C 1.896417 2.857030 2.964312 4.208874 4.325660 13 C 4.319571 4.292337 5.567958 3.503886 6.108049 14 C 5.325122 5.071912 6.317702 4.011428 6.666662 15 C 4.622464 4.369459 5.447056 3.650657 5.865701 16 C 6.361507 5.791273 6.880563 4.572811 6.973857 17 C 5.784982 5.186728 6.090031 4.260812 6.212256 18 C 6.559154 5.841208 6.776087 4.683436 6.759345 19 H 5.534147 5.433077 6.729301 4.417955 7.140622 20 H 4.254634 4.195470 5.185219 3.810235 5.738899 21 H 7.218584 6.585393 7.644440 5.296912 7.641379 22 H 6.292255 5.612749 6.334182 4.807572 6.360067 23 H 7.525207 6.661315 7.474000 5.464241 7.287475 24 H 2.398455 3.756382 4.009636 5.029956 5.369766 25 H 2.556105 2.965368 2.692700 4.323055 3.926736 26 C 2.803766 3.946825 4.296209 5.037030 5.551219 27 C 2.762966 3.486068 3.382149 4.797044 4.622608 28 H 5.748744 3.899922 3.389799 3.389497 2.147703 29 H 2.987225 2.161711 1.077975 3.379601 2.114881 30 H 2.971509 2.147249 3.370361 1.075033 3.835928 31 H 3.694721 4.570110 4.823144 5.550788 5.940761 32 H 3.333702 4.765911 5.162091 5.874355 6.473984 33 H 3.057381 3.180232 2.810434 4.418667 3.876191 34 H 2.376089 3.056179 3.894377 3.610984 4.952052 35 H 2.424061 3.930621 4.904435 4.581890 6.148292 36 H 4.975739 3.401381 2.137529 3.843729 1.082529 37 H 4.974886 3.399451 3.845173 2.135154 3.376961 38 H 3.762941 4.485507 4.188180 5.828481 5.343156 39 O 3.534182 4.634153 5.865583 4.713645 6.900033 40 H 4.487623 5.510038 6.733776 5.479385 7.711121 41 O 4.385426 5.194698 6.589054 4.825437 7.467949 42 H 4.368243 5.365214 6.726216 5.157327 7.686483 6 7 8 9 10 6 C 0.000000 7 C 1.385119 0.000000 8 O 4.088104 5.071647 0.000000 9 Si 4.881201 6.039109 1.604945 0.000000 10 H 4.818862 5.393433 2.177624 2.941415 0.000000 11 C 5.213001 5.736646 2.494808 3.945263 2.951880 12 C 5.257572 5.314193 3.670292 4.987845 2.365937 13 C 4.302706 5.577105 2.892757 1.861745 4.062790 14 C 4.535717 5.900437 3.768054 2.855348 5.305973 15 C 4.236888 5.343522 3.638020 2.832962 4.130255 16 C 4.704499 6.003243 4.966669 4.151897 6.330967 17 C 4.418701 5.457540 4.868978 4.136634 5.381298 18 C 4.647091 5.788315 5.424646 4.661287 6.362842 19 H 5.020553 6.404432 3.837294 2.979255 5.665835 20 H 4.520834 5.451207 3.604738 2.944410 3.501993 21 H 5.287325 6.569639 5.771046 5.000309 7.297255 22 H 4.824476 5.654709 5.618088 4.976068 5.779688 23 H 5.193811 6.214151 6.462393 5.743667 7.344912 24 H 6.168116 6.318983 3.972577 5.084114 2.366953 25 H 5.180362 5.028791 4.308411 5.530682 2.763892 26 C 6.149361 6.376355 3.943755 5.386750 3.783622 27 C 5.744543 5.681718 4.375758 5.868584 3.664350 28 H 2.148095 1.082659 6.097280 6.983302 6.447417 29 H 3.839760 3.365782 4.487772 5.867419 3.760307 30 H 2.122806 3.368385 2.171677 2.820533 3.533101 31 H 6.554886 6.732676 4.645113 6.111109 4.797786 32 H 7.060380 7.327331 4.405027 5.668864 3.980311 33 H 5.169706 4.956129 4.578335 6.149256 4.166904 34 H 4.741588 5.322383 2.584982 4.066588 3.639917 35 H 5.899173 6.582791 2.476329 3.604645 3.130162 36 H 3.374878 2.146139 6.026614 7.245733 5.721689 37 H 1.082772 2.147801 4.584684 5.107511 5.571960 38 H 6.711507 6.514890 5.406744 6.852352 4.477545 39 O 5.944863 6.939342 2.608219 1.645855 2.627751 40 H 6.635732 7.672884 3.493056 2.253659 3.516631 41 O 5.969187 7.210502 2.669856 1.641072 4.336047 42 H 6.360679 7.538485 2.797909 2.246110 4.473733 11 12 13 14 15 11 C 0.000000 12 C 2.618683 0.000000 13 C 5.381593 6.095912 0.000000 14 C 6.136194 7.168781 1.397333 0.000000 15 C 6.041435 6.169782 1.397915 2.396552 0.000000 16 C 7.310628 8.132257 2.425629 1.389137 2.771077 17 C 7.231414 7.264836 2.427098 2.774375 1.387851 18 C 7.795364 8.174463 2.803483 2.405301 2.402787 19 H 6.017466 7.425877 2.147824 1.083948 3.381384 20 H 5.840680 5.592685 2.151830 3.384021 1.085309 21 H 8.014844 9.015543 3.404245 2.146813 3.854053 22 H 7.882528 7.578695 3.405081 3.857212 2.145483 23 H 8.789073 9.081246 3.886417 3.387607 3.384724 24 H 2.940784 1.097187 6.375440 7.537956 6.458340 25 H 3.632119 1.089485 6.388497 7.501020 6.228723 26 C 1.526329 2.416364 6.820507 7.626439 7.351513 27 C 2.480375 1.519742 7.057389 7.964017 7.313922 28 H 6.783334 6.338058 6.339370 6.521648 6.031671 29 H 3.948922 2.404235 6.354550 7.208537 6.218802 30 H 3.954612 4.657314 2.592045 3.025273 3.055830 31 H 2.174125 3.386070 7.506702 8.170640 8.132737 32 H 2.152476 2.766268 7.259893 8.149494 7.788463 33 H 2.852475 2.168219 7.131072 7.916415 7.373745 34 H 1.091661 3.378987 5.291920 5.823577 6.063164 35 H 1.087973 3.352207 5.265487 6.012047 6.066006 36 H 5.950773 4.810107 7.162791 7.730984 6.846990 37 H 5.977746 6.253108 4.195532 4.121114 4.166829 38 H 3.430814 2.193755 8.080188 9.027514 8.279698 39 O 4.479060 4.924452 2.871246 4.105056 3.259794 40 H 5.409209 5.830878 3.088218 4.236694 3.389678 41 O 4.503342 6.157283 2.781485 3.112163 4.056969 42 H 4.097453 6.037261 3.647565 3.958778 4.903861 16 17 18 19 20 16 C 0.000000 17 C 2.403494 0.000000 18 C 1.388444 1.388681 0.000000 19 H 2.142898 3.858302 3.384923 0.000000 20 H 3.856315 2.138623 3.381558 4.283777 0.000000 21 H 1.082978 3.385233 2.145460 2.466656 4.939293 22 H 3.385991 1.082843 2.147017 4.941144 2.459356 23 H 2.146975 2.146048 1.082936 4.279288 4.274367 24 H 8.579119 7.645300 8.626419 7.777145 5.783347 25 H 8.328570 7.201165 8.194629 7.891936 5.567913 26 C 8.762710 8.524156 9.166999 7.536493 7.027748 27 C 8.958013 8.384209 9.147348 8.065238 6.872209 28 H 6.420041 5.922709 6.121016 7.047923 6.209101 29 H 7.849042 6.949639 7.730431 7.594621 5.816557 30 H 3.763118 3.789523 4.094190 3.367525 3.410663 31 H 9.293351 9.260348 9.790923 7.977693 7.904177 32 H 9.351584 9.037871 9.751388 8.047247 7.378425 33 H 8.807928 8.322998 8.992785 8.024427 7.033598 34 H 6.941946 7.145279 7.534036 5.611153 6.043929 35 H 7.291389 7.336149 7.874580 5.788979 5.887794 36 H 7.985052 7.131940 7.699655 8.216710 6.659451 37 H 4.033549 4.083163 4.012674 4.616526 4.680835 38 H 10.020162 9.350565 10.166812 9.137823 7.764756 39 O 5.256812 4.624671 5.469434 4.394574 2.868457 40 H 5.304725 4.653595 5.478059 4.552510 3.039968 41 O 4.488656 5.190275 5.365692 2.675681 4.393624 42 H 5.337109 6.073023 6.253529 3.407363 5.159185 21 22 23 24 25 21 H 0.000000 22 H 4.281134 0.000000 23 H 2.472881 2.473536 0.000000 24 H 9.499348 7.949813 9.573491 0.000000 25 H 9.246260 7.365709 9.028485 1.746246 0.000000 26 C 9.478586 9.079345 10.134803 2.657347 3.426214 27 C 9.740603 8.780000 10.046957 2.136630 2.222236 28 H 6.878052 6.027345 6.371585 7.352550 5.985843 29 H 8.646350 7.140977 8.451503 3.455010 1.969443 30 H 4.497133 4.533281 4.983919 5.325210 4.933147 31 H 9.921808 9.863097 10.738313 3.710550 4.314262 32 H 10.103949 9.578667 10.754206 2.554085 3.785480 33 H 9.530585 8.715843 9.830946 3.057929 2.576718 34 H 7.538473 7.866258 8.488984 3.908354 4.276056 35 H 7.982800 8.052634 8.913505 3.365152 4.392836 36 H 8.634705 7.178279 8.157428 5.850824 4.265356 37 H 4.475707 4.551878 4.439983 7.119370 6.213649 38 H 10.818037 9.687799 11.056851 2.489880 2.637359 39 O 6.200200 5.225282 6.518922 4.706028 5.384207 40 H 6.229433 5.220329 6.490907 5.551078 6.241863 41 O 5.074220 6.150597 6.413693 6.191778 6.860377 42 H 5.862991 7.022192 7.299616 6.027075 6.855533 26 27 28 29 30 26 C 0.000000 27 C 1.533760 0.000000 28 H 7.385412 6.652159 0.000000 29 H 3.918610 2.712109 4.254693 0.000000 30 H 5.250082 5.289274 4.261805 4.286182 0.000000 31 H 1.090233 2.188162 7.680225 4.473600 5.773558 32 H 1.092087 2.147888 8.356887 4.703529 6.000412 33 H 2.161120 1.093762 5.861403 2.190372 5.053124 34 H 2.194266 3.058196 6.315200 4.093939 3.572314 35 H 2.198871 3.375248 7.635157 4.944580 4.329648 36 H 6.077185 4.972704 2.479221 2.417107 4.918370 37 H 7.032075 6.748633 2.484557 4.922502 2.427920 38 H 2.178245 1.091170 7.433340 3.335313 6.360293 39 O 5.684757 6.049278 7.912470 6.220024 4.086799 40 H 6.608434 6.987079 8.603672 7.110571 4.791049 41 O 5.972176 6.786495 8.114031 7.152683 3.855032 42 H 5.503058 6.493882 8.476542 7.200653 4.264131 31 32 33 34 35 31 H 0.000000 32 H 1.757000 0.000000 33 H 2.441662 3.040064 0.000000 34 H 2.394244 3.023105 3.053716 0.000000 35 H 2.776142 2.363305 3.893786 1.745353 0.000000 36 H 6.404301 6.983469 4.157542 5.749977 6.956944 37 H 7.399648 7.934401 6.183845 5.422307 6.557040 38 H 2.619704 2.412124 1.759423 4.050781 4.208012 39 O 6.580533 5.704966 6.556998 4.957498 4.043542 40 H 7.499413 6.571143 7.511132 5.869832 4.904428 41 O 6.513774 6.181657 7.076953 4.464636 3.880736 42 H 5.959263 5.650907 6.830574 4.066267 3.336265 36 37 38 39 40 36 H 0.000000 37 H 4.279690 0.000000 38 H 5.513571 7.741138 0.000000 39 O 7.852783 6.294893 6.885632 0.000000 40 H 8.666857 6.885136 7.797274 0.959866 0.000000 41 O 8.520972 6.041000 7.760328 2.724591 3.000680 42 H 8.711296 6.518462 7.429109 3.179812 3.557508 41 42 41 O 0.000000 42 H 0.959731 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3776261 0.2113812 0.1538079 Leave Link 202 at Fri Mar 2 21:17:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.3584674995 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031405985 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.3553269010 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.80D-09 GePol: Maximum weight of points = 0.20579 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.67% GePol: Cavity surface area = 389.011 Ang**2 GePol: Cavity volume = 490.354 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150825105 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.3402443905 Hartrees. Leave Link 301 at Fri Mar 2 21:17:08 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96431. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 21:17:11 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:17:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 0.000036 -0.000028 Rot= 1.000000 0.000053 -0.000030 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45963350653 Leave Link 401 at Fri Mar 2 21:17:19 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2724 190. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-13 for 1736 1204. E= -1479.00368661718 DIIS: error= 2.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00368661718 IErMin= 1 ErrMin= 2.37D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 3.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=5.12D-04 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00372552944 Delta-E= -0.000038912257 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00372552944 IErMin= 2 ErrMin= 5.26D-05 ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 3.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-01 0.110D+01 Coeff: -0.957D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.15D-04 DE=-3.89D-05 OVMax= 3.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.11D+00 E= -1479.00372767480 Delta-E= -0.000002145357 Rises=F Damp=F DIIS: error= 9.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00372767480 IErMin= 3 ErrMin= 9.81D-06 ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 7.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.169D+00 0.858D+00 Coeff: -0.277D-01 0.169D+00 0.858D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=4.32D-05 DE=-2.15D-06 OVMax= 8.51D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.78D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00372777693 Delta-E= -0.000000102138 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00372777693 IErMin= 4 ErrMin= 6.03D-06 ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.109D+00 0.486D+00 0.620D+00 Coeff: 0.214D-02-0.109D+00 0.486D+00 0.620D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.69D-05 DE=-1.02D-07 OVMax= 4.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.12D+00 1.12D+00 7.44D-01 E= -1479.00372784139 Delta-E= -0.000000064453 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00372784139 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 7.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.515D-01 0.119D+00 0.222D+00 0.708D+00 Coeff: 0.253D-02-0.515D-01 0.119D+00 0.222D+00 0.708D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=5.36D-06 DE=-6.45D-08 OVMax= 9.80D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.86D-01 8.24D-01 E= -1479.00372784349 Delta-E= -0.000000002105 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00372784349 IErMin= 6 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-03-0.842D-02-0.738D-02 0.182D-01 0.277D+00 0.720D+00 Coeff: 0.779D-03-0.842D-02-0.738D-02 0.182D-01 0.277D+00 0.720D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.77D-06 DE=-2.11D-09 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.92D-01 9.02D-01 CP: 9.19D-01 E= -1479.00372784389 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00372784389 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-04 0.399D-02-0.206D-01-0.241D-01 0.197D-01 0.313D+00 Coeff-Com: 0.708D+00 Coeff: -0.253D-04 0.399D-02-0.206D-01-0.241D-01 0.197D-01 0.313D+00 Coeff: 0.708D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.94D-07 DE=-4.01D-10 OVMax= 1.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.25D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.96D-01 9.17D-01 CP: 9.93D-01 8.65D-01 E= -1479.00372784381 Delta-E= 0.000000000077 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00372784389 IErMin= 8 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-04 0.226D-02-0.821D-02-0.112D-01-0.917D-02 0.840D-01 Coeff-Com: 0.287D+00 0.656D+00 Coeff: -0.615D-04 0.226D-02-0.821D-02-0.112D-01-0.917D-02 0.840D-01 Coeff: 0.287D+00 0.656D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=1.11D-07 DE= 7.73D-11 OVMax= 2.61D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00372784 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473731731049D+03 PE=-7.572085805902D+03 EE= 2.573010102618D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Fri Mar 2 21:33:16 2018, MaxMem= 3087007744 cpu: 11419.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:33:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61910770D+02 Leave Link 801 at Fri Mar 2 21:33:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:33:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:33:17 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:33:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:33:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96431. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 357 Leave Link 701 at Fri Mar 2 21:33:39 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:33:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:38:24 2018, MaxMem= 3087007744 cpu: 3416.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.67789935D-01-1.96523914D-01 1.12609788D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000408439 -0.000060848 0.000142784 2 6 -0.000018660 -0.000008418 0.000058039 3 6 0.000032134 0.000304931 -0.000039649 4 6 0.000082387 -0.000341964 0.000100565 5 6 0.000145700 0.000273576 -0.000034584 6 6 0.000198929 -0.000407559 0.000105235 7 6 0.000249338 -0.000106351 0.000003285 8 8 -0.000149771 -0.000248384 0.000228299 9 14 0.000040660 -0.000046408 -0.000016122 10 1 -0.000020755 -0.000005431 0.000009279 11 6 -0.000084283 -0.000029540 0.000072632 12 6 -0.000218575 0.000117509 -0.000096798 13 6 -0.000025733 0.000064109 -0.000069271 14 6 -0.000076463 0.000107967 -0.000106782 15 6 0.000036490 0.000021131 -0.000043740 16 6 -0.000070805 0.000104146 -0.000104570 17 6 0.000039812 0.000016947 -0.000040838 18 6 -0.000006846 0.000061175 -0.000073610 19 1 -0.000009831 0.000012393 -0.000010869 20 1 0.000004410 -0.000003430 -0.000000285 21 1 -0.000007551 0.000012854 -0.000011693 22 1 0.000006458 -0.000002423 -0.000001409 23 1 0.000000558 0.000004588 -0.000006841 24 1 -0.000028625 0.000000348 -0.000012438 25 1 -0.000021069 0.000019648 -0.000019474 26 6 -0.000064667 -0.000011091 0.000115195 27 6 -0.000107659 0.000158059 0.000010030 28 1 0.000029138 -0.000012686 -0.000000758 29 1 -0.000017736 0.000047652 -0.000000368 30 1 0.000012761 -0.000046854 0.000014582 31 1 0.000000965 -0.000001551 0.000020326 32 1 -0.000006528 -0.000009680 0.000002248 33 1 -0.000002995 0.000022498 0.000004987 34 1 -0.000011156 -0.000008739 0.000010020 35 1 -0.000009417 -0.000003073 0.000000378 36 1 0.000006259 0.000043892 -0.000010172 37 1 0.000038863 -0.000058216 0.000005241 38 1 -0.000010003 0.000015799 -0.000002501 39 8 0.000427189 -0.000141423 0.000000238 40 1 0.000048633 -0.000014295 -0.000012341 41 8 -0.000023866 0.000167833 -0.000169716 42 1 0.000000748 -0.000008690 -0.000018533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427189 RMS 0.000107420 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:38:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 300 Point Number: 143 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.481417 -0.255368 -1.159921 2 6 1.620530 -0.439959 0.674599 3 6 2.865990 -0.451450 1.310321 4 6 0.488008 -0.569981 1.482521 5 6 2.972100 -0.574508 2.688370 6 6 0.591400 -0.674405 2.862174 7 6 1.834155 -0.676184 3.473820 8 8 -0.300323 -0.457243 -1.121576 9 14 -1.653010 0.377710 -1.342799 10 1 1.199694 1.048060 -1.597033 11 6 1.514213 -1.837299 -2.134972 12 6 3.313334 -0.014997 -1.587356 13 6 -2.416096 0.957321 0.253398 14 6 -3.403454 0.215596 0.907239 15 6 -1.926458 2.102806 0.887659 16 6 -3.881149 0.600876 2.153462 17 6 -2.400614 2.494111 2.131919 18 6 -3.378146 1.739974 2.767643 19 1 -3.802122 -0.673621 0.432583 20 1 -1.155215 2.694444 0.404912 21 1 -4.646477 0.013846 2.645916 22 1 -2.005793 3.383327 2.607272 23 1 -3.747915 2.041426 3.739831 24 1 3.280071 0.473877 -2.569046 25 1 3.854818 0.665701 -0.931290 26 6 2.921229 -2.158381 -2.631855 27 6 3.925836 -1.395124 -1.759717 28 1 1.917341 -0.759558 4.550055 29 1 3.779805 -0.365335 0.745028 30 1 -0.490448 -0.590422 1.037659 31 1 3.108770 -3.232326 -2.622935 32 1 3.028602 -1.819612 -3.664502 33 1 4.032079 -1.901349 -0.795994 34 1 1.127708 -2.587880 -1.442897 35 1 0.781812 -1.750790 -2.934840 36 1 3.953063 -0.582703 3.146098 37 1 -0.312060 -0.756121 3.453340 38 1 4.912473 -1.374531 -2.225308 39 8 -1.260238 1.676229 -2.274688 40 1 -1.965665 2.288125 -2.496723 41 8 -2.802722 -0.558090 -2.046756 42 1 -2.501895 -1.224545 -2.668388 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 15.93764 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. Point Number144 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:38:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.479222 -0.255724 -1.159145 2 6 0 1.620410 -0.440071 0.675240 3 6 0 2.866461 -0.447097 1.309842 4 6 0 0.489023 -0.574883 1.484045 5 6 0 2.974353 -0.570613 2.687703 6 6 0 0.594203 -0.680231 2.863515 7 6 0 1.837538 -0.677684 3.474037 8 8 0 -0.301887 -0.459865 -1.119202 9 14 0 -1.652799 0.377392 -1.342885 10 1 0 1.195815 1.047521 -1.595789 11 6 0 1.513017 -1.837877 -2.133883 12 6 0 3.310260 -0.013337 -1.588754 13 6 0 -2.416429 0.958185 0.252412 14 6 0 -3.404598 0.217118 0.905762 15 6 0 -1.925908 2.103060 0.887057 16 6 0 -3.882208 0.602412 2.151988 17 6 0 -2.400014 2.494384 2.131335 18 6 0 -3.378303 1.740873 2.766620 19 1 0 -3.803926 -0.671611 0.430737 20 1 0 -1.154033 2.694148 0.404652 21 1 0 -4.648136 0.015896 2.644122 22 1 0 -2.004536 3.383108 2.607061 23 1 0 -3.747971 2.042317 3.738848 24 1 0 3.275132 0.473976 -2.571170 25 1 0 3.851498 0.669227 -0.934430 26 6 0 2.920318 -2.158564 -2.630257 27 6 0 3.924395 -1.392872 -1.759569 28 1 0 1.921997 -0.761731 4.550119 29 1 0 3.779402 -0.357114 0.743750 30 1 0 -0.489785 -0.598274 1.039876 31 1 0 3.108858 -3.232315 -2.619446 32 1 0 3.027364 -1.821543 -3.663506 33 1 0 4.031667 -1.897559 -0.795151 34 1 0 1.126294 -2.588513 -1.442021 35 1 0 0.780949 -1.751520 -2.934102 36 1 0 3.955754 -0.575207 3.144537 37 1 0 -0.308296 -0.766091 3.455552 38 1 0 4.910795 -1.371767 -2.225636 39 8 0 -1.255656 1.674689 -2.274638 40 1 0 -1.959511 2.287364 -2.499417 41 8 0 -2.802989 -0.556404 -2.048642 42 1 0 -2.502291 -1.223673 -2.669463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.849022 0.000000 3 C 2.838477 1.398361 0.000000 4 C 2.840565 1.397275 2.387234 0.000000 5 C 4.139180 2.429035 1.387587 2.761463 0.000000 6 C 4.140683 2.428852 2.762500 1.387479 2.389151 7 C 4.666134 2.817245 2.407403 2.406060 1.386411 8 O 1.793215 2.629761 3.992349 2.723172 5.023798 9 Si 3.200649 3.931281 5.304758 3.672297 6.209259 10 H 1.403362 2.747869 3.669827 3.552060 4.912215 11 C 1.858619 3.139517 3.952888 3.966500 5.195109 12 C 1.896316 2.857160 2.964281 4.209134 4.325676 13 C 4.317658 4.293015 5.567935 3.508400 6.109698 14 C 5.323450 5.073041 6.319070 4.015217 6.669847 15 C 4.620143 4.369069 5.445076 3.655089 5.865443 16 C 6.359633 5.791922 6.881512 4.576006 6.976776 17 C 5.782631 5.186043 6.087932 4.264495 6.211889 18 C 6.556949 5.841020 6.775433 4.686570 6.760580 19 H 5.532842 5.434778 6.731812 4.421338 7.144870 20 H 4.252204 4.194530 5.181811 3.814616 5.737122 21 H 7.216864 6.586279 7.646164 5.299547 7.645144 22 H 6.289831 5.611494 6.330866 4.810894 6.358282 23 H 7.522956 6.660890 7.473149 5.466808 7.288481 24 H 2.398243 3.756696 4.009693 5.030634 5.370044 25 H 2.556115 2.966367 2.693183 4.324704 3.927650 26 C 2.803877 3.945794 4.296092 5.034553 5.550244 27 C 2.762695 3.484891 3.381567 4.794988 4.621354 28 H 5.748720 3.899886 3.389749 3.389562 2.147690 29 H 2.986991 2.161671 1.077970 3.379653 2.114861 30 H 2.971535 2.147303 3.370478 1.075127 3.836190 31 H 3.694359 4.568048 4.822396 5.546541 5.938736 32 H 3.334720 4.765784 5.162285 5.873212 6.473445 33 H 3.056647 3.178126 2.809367 4.415262 3.874142 34 H 2.376232 3.056590 3.896998 3.608695 4.953975 35 H 2.423936 3.930896 4.905297 4.581454 6.149005 36 H 4.975637 3.401401 2.137540 3.843886 1.082528 37 H 4.975050 3.399460 3.845115 2.135209 3.376920 38 H 3.762798 4.484392 4.187353 5.826562 5.341588 39 O 3.528509 4.630955 5.860232 4.715102 6.896317 40 H 4.482021 5.507557 6.728873 5.482312 7.708259 41 O 4.383942 5.196107 6.590450 4.828827 7.470666 42 H 4.366970 5.366351 6.727662 5.159507 7.688911 6 7 8 9 10 6 C 0.000000 7 C 1.385144 0.000000 8 O 4.088224 5.071728 0.000000 9 Si 4.884812 6.041388 1.604991 0.000000 10 H 4.820005 5.393632 2.177719 2.937284 0.000000 11 C 5.211367 5.735863 2.494468 3.944044 2.952234 12 C 5.257795 5.314331 3.669806 4.984484 2.365659 13 C 4.308848 5.581323 2.891968 1.861565 4.058588 14 C 4.541855 5.905650 3.766378 2.854979 5.301993 15 C 4.243119 5.346824 3.637459 2.832872 4.125997 16 C 4.710594 6.008489 4.964656 4.151510 6.326948 17 C 4.424884 5.460925 4.867824 4.136446 5.377253 18 C 4.653164 5.792655 5.422840 4.660953 6.358766 19 H 5.026134 6.409978 3.835547 2.978840 5.662123 20 H 4.526453 5.453427 3.605008 2.944489 3.497847 21 H 5.292905 6.575239 5.768781 4.999895 7.293343 22 H 4.830108 5.657138 5.617161 4.975955 5.775913 23 H 5.199322 6.218234 6.460423 5.743321 7.340912 24 H 6.168903 6.319614 3.971818 5.079618 2.367252 25 H 5.182218 5.030386 4.308085 5.527141 2.762816 26 C 6.146365 6.373996 3.943535 5.385332 3.784576 27 C 5.742032 5.679533 4.375161 5.866221 3.664354 28 H 2.148095 1.082659 6.097376 6.986005 6.447706 29 H 3.839700 3.365719 4.487547 5.865352 3.757840 30 H 2.123065 3.368660 2.171655 2.825257 3.535056 31 H 6.549770 6.728516 4.644394 6.110071 4.798396 32 H 7.058673 7.325887 4.405855 5.667850 3.982656 33 H 5.165644 4.952602 4.577299 6.147241 4.166122 34 H 4.739440 5.322101 2.583613 4.065683 3.639948 35 H 5.898720 6.582837 2.476846 3.603799 3.130148 36 H 3.374912 2.146139 6.026632 7.245708 5.720245 37 H 1.082767 2.147733 4.584997 5.112753 5.573830 38 H 6.708997 6.512521 5.406276 6.849786 4.477805 39 O 5.947121 6.938931 2.607878 1.645863 2.619902 40 H 6.639963 7.674062 3.492846 2.253803 3.508538 41 O 5.973737 7.214512 2.669961 1.641038 4.332216 42 H 6.363760 7.541538 2.797943 2.246075 4.470692 11 12 13 14 15 11 C 0.000000 12 C 2.618434 0.000000 13 C 5.380791 6.093334 0.000000 14 C 6.135584 7.166941 1.397327 0.000000 15 C 6.040139 6.166542 1.397900 2.396592 0.000000 16 C 7.309730 8.130430 2.425587 1.389115 2.771119 17 C 7.229964 7.261883 2.427041 2.774375 1.387853 18 C 7.794061 8.172112 2.803399 2.405268 2.402787 19 H 6.017253 7.424507 2.147832 1.083951 3.381417 20 H 5.839227 5.588744 2.151834 3.384055 1.085307 21 H 8.014088 9.014109 3.404218 2.146805 3.854096 22 H 7.880889 7.575471 3.405038 3.857212 2.145488 23 H 8.787654 9.078969 3.886333 3.387571 3.384717 24 H 2.939547 1.097200 6.371887 7.534841 6.454771 25 H 3.632183 1.089482 6.385844 7.499443 6.225120 26 C 1.526343 2.416358 6.819441 7.625737 7.349752 27 C 2.480501 1.519690 7.055606 7.963052 7.311103 28 H 6.782421 6.338227 6.344316 6.527795 6.035846 29 H 3.950941 2.403924 6.352933 7.208735 6.214786 30 H 3.952288 4.657488 2.598966 3.029685 3.063170 31 H 2.174152 3.385958 7.505775 8.170116 8.130847 32 H 2.152501 2.766629 7.259214 8.148895 7.787493 33 H 2.852957 2.168070 7.129559 7.915997 7.370718 34 H 1.091642 3.379759 5.291602 5.823456 6.062294 35 H 1.087994 3.350919 5.264940 6.011564 6.065157 36 H 5.951724 4.810032 7.163826 7.733996 6.845677 37 H 5.975591 6.253448 4.204457 4.129797 4.176825 38 H 3.430826 2.193779 8.078218 9.026404 8.276702 39 O 4.474760 4.916041 2.871716 4.105778 3.260224 40 H 5.404598 5.821771 3.089992 4.239037 3.391652 41 O 4.503038 6.154530 2.781772 3.112679 4.057136 42 H 4.097168 6.034782 3.647633 3.958822 4.903897 16 17 18 19 20 16 C 0.000000 17 C 2.403515 0.000000 18 C 1.388447 1.388674 0.000000 19 H 2.142888 3.858306 3.384905 0.000000 20 H 3.856356 2.138646 3.381568 4.283800 0.000000 21 H 1.082978 3.385248 2.145466 2.466663 4.939333 22 H 3.386002 1.082843 2.147005 4.941147 2.459396 23 H 2.146968 2.146032 1.082936 4.279268 4.274372 24 H 8.576260 7.642177 8.623528 7.774116 5.779462 25 H 8.327103 7.198021 8.192449 7.890947 5.563164 26 C 8.761690 8.522242 9.165398 7.536323 7.025655 27 C 8.956812 8.381410 9.145279 8.065023 6.868626 28 H 6.426563 5.927275 6.126751 7.054334 6.212082 29 H 7.848827 6.945618 7.728279 7.596299 5.810678 30 H 3.766560 3.795364 4.098388 3.370454 3.418300 31 H 9.292294 9.258114 9.789053 7.977933 7.901923 32 H 9.350813 9.036804 9.750379 8.046844 7.377361 33 H 8.807094 8.319856 8.990665 8.025102 7.029566 34 H 6.941469 7.144197 7.533102 5.611489 6.042897 35 H 7.290702 7.335180 7.873653 5.788732 5.886884 36 H 7.987840 7.130551 7.700354 8.221110 6.656244 37 H 4.042886 4.093841 4.022989 4.623621 4.690044 38 H 10.018876 9.347633 10.164659 9.137445 7.760942 39 O 5.257715 4.625370 5.470310 4.395208 2.868488 40 H 5.307673 4.656260 5.481129 4.554470 3.041033 41 O 4.489194 5.190559 5.366118 2.676279 4.393609 42 H 5.337148 6.073060 6.253553 3.407384 5.159196 21 22 23 24 25 21 H 0.000000 22 H 4.281134 0.000000 23 H 2.472874 2.473504 0.000000 24 H 9.496698 7.946825 9.570788 0.000000 25 H 9.245358 7.362095 9.026452 1.746207 0.000000 26 C 9.477808 9.077104 10.133064 2.657001 3.426270 27 C 9.739887 8.776655 10.044815 2.136671 2.222256 28 H 6.885070 6.030989 6.377256 7.353278 5.987561 29 H 8.647193 7.135484 8.449214 3.454518 1.968467 30 H 4.499188 4.538936 4.987278 5.325784 4.934691 31 H 9.921037 9.860375 10.736189 3.710333 4.314258 32 H 10.103249 9.577496 10.753112 2.554211 3.785629 33 H 9.530419 8.711845 9.828659 3.057902 2.576868 34 H 7.538139 7.864949 8.487900 3.907854 4.277529 35 H 7.982186 8.051573 8.912496 3.362366 4.391694 36 H 8.638677 7.175110 8.157942 5.850926 4.265848 37 H 4.483764 4.562129 4.449582 7.120400 6.215783 38 H 10.817269 9.684297 11.054649 2.490292 2.637230 39 O 6.201186 5.225946 6.519877 4.696561 5.374954 40 H 6.232516 5.222911 6.494196 5.540308 6.231803 41 O 5.074852 6.150842 6.414155 6.186944 6.857539 42 H 5.863051 7.022243 7.299648 6.022482 6.853031 26 27 28 29 30 26 C 0.000000 27 C 1.533803 0.000000 28 H 7.382790 6.649819 0.000000 29 H 3.920099 2.713010 4.254657 0.000000 30 H 5.247208 5.287084 4.262067 4.286235 0.000000 31 H 1.090232 2.188159 7.675616 4.475209 5.768800 32 H 1.092083 2.147883 8.355158 4.704681 5.999044 33 H 2.161211 1.093763 5.857706 2.191992 5.049653 34 H 2.194375 3.059373 6.314746 4.098258 3.568274 35 H 2.198842 3.374820 7.635132 4.945876 4.328654 36 H 6.076792 4.971902 2.479237 2.417115 4.918633 37 H 7.028513 6.745814 2.484412 4.922439 2.428290 38 H 2.178248 1.091169 7.430741 3.335690 6.358311 39 O 5.679705 6.042198 7.912707 6.212142 4.091323 40 H 6.602736 6.979388 8.605756 7.102571 4.797249 41 O 5.971720 6.785347 8.118578 7.152975 3.858965 42 H 5.502749 6.492982 8.479981 7.201431 4.266205 31 32 33 34 35 31 H 0.000000 32 H 1.756981 0.000000 33 H 2.441557 3.040043 0.000000 34 H 2.394029 3.022798 3.055659 0.000000 35 H 2.776855 2.362904 3.894047 1.745316 0.000000 36 H 6.403199 6.983174 4.156384 5.752892 6.957942 37 H 7.393565 7.932313 6.179318 5.418994 6.556310 38 H 2.619866 2.411862 1.759434 4.051786 4.207346 39 O 6.576212 5.700601 6.550238 4.953971 4.039995 40 H 7.494640 6.565603 7.504153 5.866383 4.900169 41 O 6.514312 6.180727 7.076896 4.465056 3.880329 42 H 5.960045 5.650013 6.830796 4.066451 3.335913 36 37 38 39 40 36 H 0.000000 37 H 4.279637 0.000000 38 H 5.512293 7.738323 0.000000 39 O 7.847821 6.299998 6.878111 0.000000 40 H 8.662499 6.892877 7.788793 0.959848 0.000000 41 O 8.523502 6.046786 7.758776 2.724535 3.000278 42 H 8.713751 6.522178 7.427836 3.179699 3.556811 41 42 41 O 0.000000 42 H 0.959732 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3774808 0.2114510 0.1538440 Leave Link 202 at Fri Mar 2 21:38:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.4298788570 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031416859 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.4267371711 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20600 GePol: Number of points with low weight = 237 GePol: Fraction of low-weight points (<1% of avg) = 6.77% GePol: Cavity surface area = 388.987 Ang**2 GePol: Cavity volume = 490.300 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150840423 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4116531288 Hartrees. Leave Link 301 at Fri Mar 2 21:38:25 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96442. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 21:38:28 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:38:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000002 0.000036 -0.000028 Rot= 1.000000 0.000055 -0.000031 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45966317014 Leave Link 401 at Fri Mar 2 21:38:37 2018, MaxMem= 3087007744 cpu: 98.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2517 863. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 8.81D-14 for 1496 1445. E= -1479.00372388334 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00372388334 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=5.27D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00376336207 Delta-E= -0.000039478737 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00376336207 IErMin= 2 ErrMin= 5.38D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.960D-01 0.110D+01 Coeff: -0.960D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.19D-04 DE=-3.95D-05 OVMax= 3.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.11D+00 E= -1479.00376556410 Delta-E= -0.000002202026 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00376556410 IErMin= 3 ErrMin= 1.00D-05 ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.155D+00 0.872D+00 Coeff: -0.266D-01 0.155D+00 0.872D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=4.39D-05 DE=-2.20D-06 OVMax= 8.66D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.80D-07 CP: 1.00D+00 1.12D+00 1.02D+00 E= -1479.00376566659 Delta-E= -0.000000102495 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00376566659 IErMin= 4 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.109D+00 0.494D+00 0.613D+00 Coeff: 0.212D-02-0.109D+00 0.494D+00 0.613D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.76D-05 DE=-1.02D-07 OVMax= 4.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.12D+00 1.12D+00 7.40D-01 E= -1479.00376573143 Delta-E= -0.000000064835 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00376573143 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 7.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.516D-01 0.120D+00 0.221D+00 0.708D+00 Coeff: 0.254D-02-0.516D-01 0.120D+00 0.221D+00 0.708D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=5.59D-06 DE=-6.48D-08 OVMax= 9.90D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.09D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.82D-01 8.19D-01 E= -1479.00376573375 Delta-E= -0.000000002325 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00376573375 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.826D-02-0.759D-02 0.185D-01 0.272D+00 0.725D+00 Coeff: 0.771D-03-0.826D-02-0.759D-02 0.185D-01 0.272D+00 0.725D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=1.73D-06 DE=-2.33D-09 OVMax= 3.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.88D-01 8.98D-01 CP: 9.22D-01 E= -1479.00376573422 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00376573422 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-04 0.398D-02-0.207D-01-0.235D-01 0.188D-01 0.315D+00 Coeff-Com: 0.706D+00 Coeff: -0.256D-04 0.398D-02-0.207D-01-0.235D-01 0.188D-01 0.315D+00 Coeff: 0.706D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.82D-07 DE=-4.61D-10 OVMax= 1.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.23D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.93D-01 9.12D-01 CP: 9.96D-01 8.66D-01 E= -1479.00376573419 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00376573422 IErMin= 8 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04 0.226D-02-0.824D-02-0.110D-01-0.924D-02 0.850D-01 Coeff-Com: 0.287D+00 0.655D+00 Coeff: -0.614D-04 0.226D-02-0.824D-02-0.110D-01-0.924D-02 0.850D-01 Coeff: 0.287D+00 0.655D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=1.14D-07 DE= 2.50D-11 OVMax= 2.66D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00376573 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473732380405D+03 PE=-7.572230485828D+03 EE= 2.573082686560D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 21:54:34 2018, MaxMem= 3087007744 cpu: 11417.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 21:54:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62074000D+02 Leave Link 801 at Fri Mar 2 21:54:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 21:54:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 21:54:34 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 21:54:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 21:54:35 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96442. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 356 Leave Link 701 at Fri Mar 2 21:54:57 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 21:54:57 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 21:59:42 2018, MaxMem= 3087007744 cpu: 3417.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.65666273D-01-1.94716619D-01 1.11243177D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000374286 -0.000061515 0.000129902 2 6 -0.000016034 -0.000008489 0.000053442 3 6 0.000030659 0.000295284 -0.000039083 4 6 0.000082467 -0.000332675 0.000089496 5 6 0.000135869 0.000265104 -0.000032577 6 6 0.000190217 -0.000396146 0.000095999 7 6 0.000237567 -0.000102581 -0.000001184 8 8 -0.000145706 -0.000233150 0.000206593 9 14 0.000032037 -0.000047243 -0.000011176 10 1 -0.000019537 -0.000006447 0.000008937 11 6 -0.000072609 -0.000037359 0.000078536 12 6 -0.000204135 0.000110825 -0.000093780 13 6 -0.000024461 0.000056786 -0.000061271 14 6 -0.000078342 0.000105999 -0.000098418 15 6 0.000038543 0.000015050 -0.000038512 16 6 -0.000075368 0.000108331 -0.000099212 17 6 0.000039501 0.000016892 -0.000038345 18 6 -0.000010428 0.000066481 -0.000071194 19 1 -0.000009911 0.000012262 -0.000009962 20 1 0.000004606 -0.000004364 0.000000242 21 1 -0.000007954 0.000013669 -0.000011399 22 1 0.000006388 -0.000002449 -0.000001464 23 1 0.000000048 0.000005433 -0.000006939 24 1 -0.000026987 0.000000437 -0.000012387 25 1 -0.000019944 0.000018969 -0.000018382 26 6 -0.000055118 -0.000012720 0.000112423 27 6 -0.000095577 0.000151765 0.000007809 28 1 0.000027811 -0.000012201 -0.000000831 29 1 -0.000018409 0.000046038 0.000000327 30 1 0.000012541 -0.000045741 0.000012965 31 1 0.000001801 -0.000001527 0.000019394 32 1 -0.000006149 -0.000009396 0.000002673 33 1 -0.000001990 0.000021721 0.000004692 34 1 -0.000008855 -0.000008644 0.000010784 35 1 -0.000008416 -0.000004902 0.000001949 36 1 0.000004993 0.000042390 -0.000009483 37 1 0.000039627 -0.000056685 0.000003542 38 1 -0.000009226 0.000015345 -0.000002711 39 8 0.000398953 -0.000137826 0.000008340 40 1 0.000037277 -0.000005195 -0.000014261 41 8 -0.000032209 0.000167051 -0.000154434 42 1 0.000000747 -0.000008577 -0.000021038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398953 RMS 0.000102051 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 21:59:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 300 Point Number: 144 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.479222 -0.255724 -1.159145 2 6 1.620410 -0.440071 0.675240 3 6 2.866461 -0.447097 1.309842 4 6 0.489023 -0.574883 1.484045 5 6 2.974353 -0.570613 2.687703 6 6 0.594203 -0.680231 2.863515 7 6 1.837538 -0.677684 3.474037 8 8 -0.301887 -0.459865 -1.119202 9 14 -1.652799 0.377392 -1.342885 10 1 1.195815 1.047521 -1.595789 11 6 1.513017 -1.837877 -2.133883 12 6 3.310260 -0.013337 -1.588754 13 6 -2.416429 0.958185 0.252412 14 6 -3.404598 0.217118 0.905762 15 6 -1.925908 2.103060 0.887057 16 6 -3.882208 0.602412 2.151988 17 6 -2.400014 2.494384 2.131335 18 6 -3.378303 1.740873 2.766620 19 1 -3.803926 -0.671611 0.430737 20 1 -1.154033 2.694148 0.404652 21 1 -4.648136 0.015896 2.644122 22 1 -2.004536 3.383108 2.607061 23 1 -3.747971 2.042317 3.738848 24 1 3.275132 0.473976 -2.571170 25 1 3.851498 0.669227 -0.934430 26 6 2.920318 -2.158564 -2.630257 27 6 3.924395 -1.392872 -1.759569 28 1 1.921997 -0.761731 4.550119 29 1 3.779402 -0.357114 0.743750 30 1 -0.489785 -0.598274 1.039876 31 1 3.108858 -3.232315 -2.619446 32 1 3.027364 -1.821543 -3.663506 33 1 4.031667 -1.897559 -0.795151 34 1 1.126294 -2.588513 -1.442021 35 1 0.780949 -1.751520 -2.934102 36 1 3.955754 -0.575207 3.144537 37 1 -0.308296 -0.766091 3.455552 38 1 4.910795 -1.371767 -2.225636 39 8 -1.255656 1.674689 -2.274638 40 1 -1.959511 2.287364 -2.499417 41 8 -2.802989 -0.556404 -2.048642 42 1 -2.502291 -1.223673 -2.669463 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.04914 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. Point Number145 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 21:59:42 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.477113 -0.256105 -1.158402 2 6 0 1.620323 -0.440185 0.675839 3 6 0 2.866932 -0.442677 1.309351 4 6 0 0.490079 -0.579888 1.485485 5 6 0 2.976578 -0.566654 2.687024 6 6 0 0.597024 -0.686168 2.864769 7 6 0 1.840902 -0.679205 3.474201 8 8 0 -0.303467 -0.462456 -1.116952 9 14 0 -1.652639 0.377067 -1.342948 10 1 0 1.191992 1.046929 -1.594611 11 6 0 1.511932 -1.838576 -2.132663 12 6 0 3.307256 -0.011684 -1.590180 13 6 0 -2.416759 0.958992 0.251495 14 6 0 -3.405824 0.218682 0.904335 15 6 0 -1.925300 2.103242 0.886509 16 6 0 -3.883385 0.604080 2.150524 17 6 0 -2.399386 2.494671 2.130762 18 6 0 -3.378528 1.741892 2.765586 19 1 0 -3.805857 -0.669544 0.428955 20 1 0 -1.152728 2.693703 0.404457 21 1 0 -4.649986 0.018159 2.642319 22 1 0 -2.003212 3.382894 2.606846 23 1 0 -3.748131 2.043402 3.737818 24 1 0 3.270258 0.474058 -2.573321 25 1 0 3.848212 0.672764 -0.937600 26 6 0 2.919509 -2.158784 -2.628615 27 6 0 3.923061 -1.390609 -1.759436 28 1 0 1.926616 -0.763929 4.550130 29 1 0 3.778989 -0.348771 0.742484 30 1 0 -0.489052 -0.606318 1.041973 31 1 0 3.109109 -3.232327 -2.615932 32 1 0 3.026145 -1.823498 -3.662468 33 1 0 4.031410 -1.893722 -0.794314 34 1 0 1.125147 -2.589222 -1.440870 35 1 0 0.780107 -1.752561 -2.933169 36 1 0 3.958388 -0.567597 3.142994 37 1 0 -0.304496 -0.776260 3.457654 38 1 0 4.909206 -1.368968 -2.226016 39 8 0 -1.251244 1.673193 -2.274527 40 1 0 -1.953521 2.286730 -2.501920 41 8 0 -2.803358 -0.554685 -2.050469 42 1 0 -2.502854 -1.222547 -2.670760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.849009 0.000000 3 C 2.838347 1.398348 0.000000 4 C 2.840635 1.397317 2.387316 0.000000 5 C 4.139099 2.429051 1.387578 2.761621 0.000000 6 C 4.140702 2.428799 2.762443 1.387500 2.389175 7 C 4.666087 2.817200 2.407333 2.406154 1.386390 8 O 1.792976 2.629746 3.992339 2.723266 5.023921 9 Si 3.198485 3.931371 5.304073 3.675192 6.209745 10 H 1.403378 2.747711 3.668425 3.553337 4.911292 11 C 1.858658 3.139256 3.953735 3.964779 5.195416 12 C 1.896206 2.857305 2.964274 4.209400 4.325715 13 C 4.315844 4.293693 5.567866 3.512918 6.111259 14 C 5.321971 5.074295 6.320514 4.019143 6.673065 15 C 4.617856 4.368621 5.442976 3.659510 5.865033 16 C 6.357975 5.792754 6.882590 4.579438 6.979796 17 C 5.780365 5.185388 6.085790 4.268291 6.211452 18 C 6.554916 5.840978 6.774860 4.689930 6.761874 19 H 5.531763 5.436634 6.734439 4.424857 7.149188 20 H 4.249701 4.193414 5.178164 3.818879 5.735086 21 H 7.215403 6.587405 7.648086 5.302471 7.649084 22 H 6.287453 5.610234 6.327463 4.814311 6.356388 23 H 7.520896 6.660648 7.472422 5.469651 7.289601 24 H 2.398021 3.757015 4.009765 5.031312 5.370340 25 H 2.556103 2.967377 2.693679 4.326376 3.928587 26 C 2.803966 3.944728 4.295971 5.031984 5.549247 27 C 2.762427 3.483743 3.381041 4.792926 4.620144 28 H 5.748676 3.899841 3.389696 3.389626 2.147674 29 H 2.986735 2.161628 1.077963 3.379703 2.114845 30 H 2.971549 2.147351 3.370592 1.075220 3.836451 31 H 3.694009 4.565993 4.821685 5.542235 5.936726 32 H 3.335651 4.765584 5.162461 5.871934 6.472878 33 H 3.055943 3.176076 2.808372 4.411878 3.872143 34 H 2.376364 3.056798 3.899383 3.606146 4.955612 35 H 2.423839 3.931060 4.906080 4.580806 6.149588 36 H 4.975516 3.401417 2.137552 3.844041 1.082525 37 H 4.975205 3.399466 3.845053 2.135267 3.376871 38 H 3.762649 4.483319 4.186613 5.824652 5.340105 39 O 3.523046 4.627842 5.854952 4.716595 6.892633 40 H 4.476639 5.505141 6.724003 5.485259 7.705376 41 O 4.382620 5.197578 6.591898 4.832218 7.473396 42 H 4.365933 5.367719 6.729345 5.161882 7.691568 6 7 8 9 10 6 C 0.000000 7 C 1.385167 0.000000 8 O 4.088402 5.071881 0.000000 9 Si 4.888387 6.043630 1.605035 0.000000 10 H 4.821170 5.393836 2.177798 2.933253 0.000000 11 C 5.209552 5.734918 2.494203 3.942998 2.952626 12 C 5.258027 5.314483 3.669395 4.981245 2.365380 13 C 4.314932 5.585445 2.891222 1.861388 4.054495 14 C 4.548059 5.910884 3.764859 2.854650 5.298173 15 C 4.249286 5.349994 3.636895 2.832756 4.121803 16 C 4.716879 6.013851 4.962833 4.151158 6.323101 17 C 4.431137 5.464280 4.866737 4.136247 5.373301 18 C 4.659434 5.797094 5.421185 4.660632 6.354836 19 H 5.031782 6.415567 3.833985 2.978487 5.658586 20 H 4.531919 5.455425 3.605173 2.944510 3.493687 21 H 5.298742 6.581031 5.766744 4.999526 7.289626 22 H 4.835805 5.659520 5.616273 4.975818 5.772200 23 H 5.205107 6.222489 6.458624 5.742991 7.337068 24 H 6.169694 6.320252 3.971094 5.075248 2.367540 25 H 5.184103 5.032007 4.307822 5.523686 2.761733 26 C 6.143273 6.371570 3.943378 5.384052 3.785509 27 C 5.739514 5.677361 4.374676 5.864006 3.664354 28 H 2.148094 1.082658 6.097538 6.988656 6.448001 29 H 3.839639 3.365656 4.487413 5.863313 3.755335 30 H 2.123327 3.368935 2.171657 2.829988 3.537048 31 H 6.544584 6.724321 4.643792 6.109210 4.799007 32 H 7.056838 7.324359 4.406632 5.666893 3.984909 33 H 5.161597 4.949101 4.576438 6.145396 4.165357 34 H 4.736988 5.321503 2.582440 4.065041 3.640014 35 H 5.898034 6.582687 2.477327 3.603106 3.130261 36 H 3.374942 2.146136 6.026740 7.245667 5.718788 37 H 1.082759 2.147656 4.585356 5.117952 5.575740 38 H 6.706506 6.510203 5.405900 6.847354 4.478048 39 O 5.949373 6.938517 2.607539 1.645874 2.612259 40 H 6.644151 7.675183 3.492684 2.254009 3.500653 41 O 5.978248 7.218492 2.670096 1.641007 4.328487 42 H 6.367026 7.544798 2.798100 2.246045 4.467719 11 12 13 14 15 11 C 0.000000 12 C 2.618207 0.000000 13 C 5.380076 6.090840 0.000000 14 C 6.135144 7.165271 1.397322 0.000000 15 C 6.038866 6.163322 1.397885 2.396630 0.000000 16 C 7.309016 8.128797 2.425544 1.389095 2.771158 17 C 7.228571 7.258994 2.426985 2.774377 1.387855 18 C 7.792894 8.169910 2.803316 2.405237 2.402785 19 H 6.017259 7.423345 2.147840 1.083955 3.381449 20 H 5.837717 5.584725 2.151835 3.384088 1.085305 21 H 8.013561 9.012915 3.404190 2.146797 3.854135 22 H 7.879272 7.572269 3.404996 3.857214 2.145492 23 H 8.786386 9.076862 3.886251 3.387537 3.384709 24 H 2.938395 1.097215 6.368431 7.531891 6.451240 25 H 3.632245 1.089479 6.383239 7.497997 6.221502 26 C 1.526360 2.416347 6.818455 7.625216 7.348003 27 C 2.480628 1.519637 7.053920 7.962289 7.308306 28 H 6.781338 6.338410 6.349144 6.533932 6.039871 29 H 3.952915 2.403639 6.351268 7.209003 6.210638 30 H 3.949774 4.657657 2.605976 3.034326 3.070618 31 H 2.174181 3.385848 7.504966 8.169828 8.129001 32 H 2.152526 2.766960 7.258551 8.148399 7.786481 33 H 2.853417 2.167918 7.128155 7.915814 7.367719 34 H 1.091627 3.380472 5.291411 5.823574 6.061448 35 H 1.088015 3.349739 5.264462 6.011177 6.064354 36 H 5.952570 4.809984 7.164757 7.737018 6.844186 37 H 5.973238 6.253795 4.213337 4.138548 4.186803 38 H 3.430847 2.193799 8.076338 9.025489 8.273725 39 O 4.470771 4.907857 2.872159 4.106456 3.260590 40 H 5.400358 5.812895 3.091726 4.241294 3.393511 41 O 4.502984 6.151936 2.782035 3.113186 4.057266 42 H 4.097261 6.032513 3.647753 3.959015 4.903938 16 17 18 19 20 16 C 0.000000 17 C 2.403534 0.000000 18 C 1.388451 1.388668 0.000000 19 H 2.142879 3.858312 3.384889 0.000000 20 H 3.856393 2.138668 3.381577 4.283822 0.000000 21 H 1.082979 3.385262 2.145473 2.466672 4.939370 22 H 3.386014 1.082843 2.146994 4.941153 2.459436 23 H 2.146962 2.146016 1.082936 4.279251 4.274378 24 H 8.573578 7.639120 8.620771 7.771286 5.775534 25 H 8.325793 7.194906 8.190384 7.890123 5.558301 26 C 8.760877 8.520386 9.163949 7.536386 7.023480 27 C 8.955845 8.378686 9.143390 8.065058 6.864959 28 H 6.433170 5.931789 6.132560 7.060754 6.214836 29 H 7.848724 6.941527 7.726180 7.598097 5.804545 30 H 3.770338 3.801444 4.102927 3.373572 3.425936 31 H 9.291506 9.255978 9.787391 7.978467 7.899610 32 H 9.350166 9.035734 9.749447 8.046589 7.376175 33 H 8.806536 8.316803 8.988758 8.026067 7.025440 34 H 6.941231 7.143170 7.532325 5.612149 6.041792 35 H 7.290120 7.334273 7.872818 5.788598 5.885989 36 H 7.990696 7.129052 7.701072 8.225564 6.652757 37 H 4.052453 4.104655 4.033574 4.630760 4.699165 38 H 10.017818 9.344771 10.162681 9.137307 7.757044 39 O 5.258541 4.625974 5.471088 4.395826 2.868467 40 H 5.310453 4.658731 5.483986 4.556394 3.042026 41 O 4.489715 5.190806 5.366514 2.676890 4.393548 42 H 5.337341 6.073141 6.253684 3.407618 5.159149 21 22 23 24 25 21 H 0.000000 22 H 4.281134 0.000000 23 H 2.472867 2.473475 0.000000 24 H 9.494262 7.943862 9.568234 0.000000 25 H 9.244658 7.358469 9.024556 1.746167 0.000000 26 C 9.477293 9.074879 10.131499 2.656678 3.426322 27 C 9.739466 8.773337 10.042879 2.136712 2.222279 28 H 6.892250 6.034571 6.383081 7.354015 5.989307 29 H 8.648215 7.129868 8.447014 3.454043 1.967487 30 H 4.501606 4.544813 4.991012 5.326347 4.936255 31 H 9.920605 9.857706 10.734300 3.710131 4.314256 32 H 10.102724 9.576285 10.752114 2.554328 3.785766 33 H 9.530602 8.707883 9.826619 3.057875 2.577002 34 H 7.538106 7.863639 8.486982 3.907381 4.278892 35 H 7.981693 8.050561 8.911585 3.359788 4.390646 36 H 8.642794 7.171785 8.158527 5.851053 4.266366 37 H 4.492121 4.572534 4.459552 7.121434 6.217951 38 H 10.816791 9.680820 11.052650 2.490685 2.637119 39 O 6.202094 5.226503 6.520721 4.687343 5.365882 40 H 6.235425 5.225278 6.497243 5.529806 6.221904 41 O 5.075475 6.151044 6.414587 6.182273 6.854815 42 H 5.863304 7.022311 7.299796 6.018039 6.850700 26 27 28 29 30 26 C 0.000000 27 C 1.533845 0.000000 28 H 7.380097 6.647491 0.000000 29 H 3.921627 2.713998 4.254622 0.000000 30 H 5.244202 5.284859 4.262330 4.286280 0.000000 31 H 1.090230 2.188157 7.670966 4.476895 5.763935 32 H 1.092081 2.147878 8.353347 4.705868 5.997491 33 H 2.161305 1.093765 5.854031 2.193705 5.046180 34 H 2.194481 3.060470 6.313963 4.102381 3.563995 35 H 2.198821 3.374436 7.634897 4.947155 4.327400 36 H 6.076398 4.971158 2.479248 2.417130 4.918892 37 H 7.024831 6.742973 2.484254 4.922372 2.428673 38 H 2.178253 1.091168 7.428194 3.336194 6.356302 39 O 5.674911 6.035365 7.912920 6.204348 4.095887 40 H 6.597354 6.971966 8.607752 7.094624 4.803496 41 O 5.971482 6.784407 8.123075 7.153340 3.862885 42 H 5.502758 6.492391 8.483619 7.202449 4.268434 31 32 33 34 35 31 H 0.000000 32 H 1.756963 0.000000 33 H 2.441474 3.040032 0.000000 34 H 2.393837 3.022519 3.057469 0.000000 35 H 2.777516 2.362540 3.894304 1.745283 0.000000 36 H 6.402132 6.982884 4.155278 5.755522 6.958834 37 H 7.387381 7.930070 6.174791 5.415372 6.555315 38 H 2.620017 2.411619 1.759449 4.052724 4.206741 39 O 6.572165 5.696427 6.543726 4.950798 4.036829 40 H 7.490207 6.560329 7.497433 5.863355 4.896383 41 O 6.515119 6.179930 7.077076 4.465882 3.880114 42 H 5.961237 5.649288 6.831408 4.067287 3.335807 36 37 38 39 40 36 H 0.000000 37 H 4.279571 0.000000 38 H 5.511128 7.735509 0.000000 39 O 7.842891 6.305082 6.870825 0.000000 40 H 8.658112 6.900558 7.780570 0.959858 0.000000 41 O 8.526044 6.052506 7.757417 2.724464 2.999945 42 H 8.716441 6.526056 7.426834 3.179441 3.556023 41 42 41 O 0.000000 42 H 0.959741 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3773414 0.2115116 0.1538768 Leave Link 202 at Fri Mar 2 21:59:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.4872299178 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031427539 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.4840871639 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-09 GePol: Maximum weight of points = 0.20631 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.70% GePol: Cavity surface area = 388.967 Ang**2 GePol: Cavity volume = 490.250 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150858287 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4690013351 Hartrees. Leave Link 301 at Fri Mar 2 21:59:44 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44589 LenP2D= 96451. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.02D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 21:59:47 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 21:59:47 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 0.000036 -0.000027 Rot= 1.000000 0.000057 -0.000032 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45969346572 Leave Link 401 at Fri Mar 2 21:59:55 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 1965 310. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2858. Iteration 1 A^-1*A deviation from orthogonality is 8.64D-14 for 1738 1205. E= -1479.00375925031 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00375925031 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.45D-04 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00379942840 Delta-E= -0.000040178089 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00379942840 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-01 0.110D+01 Coeff: -0.964D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.23D-04 DE=-4.02D-05 OVMax= 3.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.11D+00 E= -1479.00380169342 Delta-E= -0.000002265025 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00380169342 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.142D+00 0.883D+00 Coeff: -0.257D-01 0.142D+00 0.883D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=4.12D-05 DE=-2.27D-06 OVMax= 8.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.12D+00 1.02D+00 E= -1479.00380179826 Delta-E= -0.000000104835 Rises=F Damp=F DIIS: error= 6.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00380179826 IErMin= 4 ErrMin= 6.11D-06 ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.109D+00 0.497D+00 0.611D+00 Coeff: 0.215D-02-0.109D+00 0.497D+00 0.611D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=2.63D-05 DE=-1.05D-07 OVMax= 3.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.12D+00 1.13D+00 7.42D-01 E= -1479.00380186147 Delta-E= -0.000000063216 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00380186147 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.516D-01 0.120D+00 0.223D+00 0.706D+00 Coeff: 0.255D-02-0.516D-01 0.120D+00 0.223D+00 0.706D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=5.56D-06 DE=-6.32D-08 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.85D-01 8.17D-01 E= -1479.00380186397 Delta-E= -0.000000002495 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00380186397 IErMin= 6 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-03-0.852D-02-0.697D-02 0.207D-01 0.276D+00 0.718D+00 Coeff: 0.784D-03-0.852D-02-0.697D-02 0.207D-01 0.276D+00 0.718D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=1.85D-06 DE=-2.50D-09 OVMax= 3.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.91D-01 8.96D-01 CP: 9.11D-01 E= -1479.00380186404 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00380186404 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.394D-02-0.206D-01-0.230D-01 0.198D-01 0.312D+00 Coeff-Com: 0.708D+00 Coeff: -0.237D-04 0.394D-02-0.206D-01-0.230D-01 0.198D-01 0.312D+00 Coeff: 0.708D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=6.16D-07 DE=-7.14D-11 OVMax= 1.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.26D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.95D-01 9.10D-01 CP: 9.86D-01 8.69D-01 E= -1479.00380186408 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00380186408 IErMin= 8 ErrMin= 3.46D-08 ErrMax= 3.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-04 0.227D-02-0.832D-02-0.110D-01-0.907D-02 0.847D-01 Coeff-Com: 0.289D+00 0.653D+00 Coeff: -0.616D-04 0.227D-02-0.832D-02-0.110D-01-0.907D-02 0.847D-01 Coeff: 0.289D+00 0.653D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=1.17D-07 DE=-4.41D-11 OVMax= 2.79D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00380186 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473732888474D+03 PE=-7.572347205891D+03 EE= 2.573141514218D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 22:15:50 2018, MaxMem= 3087007744 cpu: 11398.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:15:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62211761D+02 Leave Link 801 at Fri Mar 2 22:15:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:15:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:15:51 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:15:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:15:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44589 LenP2D= 96451. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 22:16:13 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:16:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:20:59 2018, MaxMem= 3087007744 cpu: 3428.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.64006394D-01-1.92925724D-01 1.09802707D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000353626 -0.000062855 0.000116349 2 6 -0.000014553 -0.000008712 0.000048379 3 6 0.000029821 0.000286093 -0.000038588 4 6 0.000081351 -0.000323602 0.000079113 5 6 0.000126696 0.000256582 -0.000031164 6 6 0.000181810 -0.000385190 0.000086103 7 6 0.000225773 -0.000099417 -0.000005033 8 8 -0.000129807 -0.000220758 0.000187496 9 14 0.000024373 -0.000047297 -0.000007849 10 1 -0.000016999 -0.000005655 0.000008008 11 6 -0.000063551 -0.000044144 0.000082888 12 6 -0.000190409 0.000104530 -0.000091161 13 6 -0.000023995 0.000051061 -0.000053131 14 6 -0.000080328 0.000104914 -0.000090846 15 6 0.000040646 0.000009737 -0.000032915 16 6 -0.000079527 0.000112053 -0.000093988 17 6 0.000039272 0.000016826 -0.000035349 18 6 -0.000014017 0.000071483 -0.000068650 19 1 -0.000010105 0.000012366 -0.000009089 20 1 0.000004544 -0.000005279 0.000000855 21 1 -0.000008301 0.000014474 -0.000011059 22 1 0.000006355 -0.000002551 -0.000001426 23 1 -0.000000309 0.000006150 -0.000007134 24 1 -0.000025155 0.000000382 -0.000011896 25 1 -0.000018419 0.000018041 -0.000017561 26 6 -0.000046395 -0.000014865 0.000110231 27 6 -0.000083916 0.000145007 0.000006963 28 1 0.000026403 -0.000011859 -0.000000782 29 1 -0.000017965 0.000044723 0.000000790 30 1 0.000012885 -0.000044829 0.000011268 31 1 0.000002376 -0.000001305 0.000018556 32 1 -0.000005813 -0.000009331 0.000003416 33 1 -0.000000977 0.000021018 0.000003609 34 1 -0.000006202 -0.000007079 0.000010416 35 1 -0.000006297 -0.000006386 0.000004314 36 1 0.000004798 0.000041135 -0.000008458 37 1 0.000038283 -0.000054585 0.000002000 38 1 -0.000008720 0.000014737 -0.000002728 39 8 0.000352879 -0.000112416 0.000007535 40 1 0.000046554 -0.000018957 -0.000007029 41 8 -0.000037073 0.000158780 -0.000145201 42 1 -0.000002361 -0.000003018 -0.000017251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385190 RMS 0.000096511 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:21:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 300 Point Number: 145 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.477113 -0.256105 -1.158402 2 6 1.620323 -0.440185 0.675839 3 6 2.866932 -0.442677 1.309351 4 6 0.490079 -0.579888 1.485485 5 6 2.976578 -0.566654 2.687024 6 6 0.597024 -0.686168 2.864769 7 6 1.840902 -0.679205 3.474201 8 8 -0.303467 -0.462456 -1.116952 9 14 -1.652639 0.377067 -1.342948 10 1 1.191992 1.046929 -1.594611 11 6 1.511932 -1.838576 -2.132663 12 6 3.307256 -0.011684 -1.590180 13 6 -2.416759 0.958992 0.251495 14 6 -3.405824 0.218682 0.904335 15 6 -1.925300 2.103242 0.886509 16 6 -3.883385 0.604080 2.150524 17 6 -2.399386 2.494671 2.130762 18 6 -3.378528 1.741892 2.765586 19 1 -3.805857 -0.669544 0.428955 20 1 -1.152728 2.693703 0.404457 21 1 -4.649986 0.018159 2.642319 22 1 -2.003212 3.382894 2.606846 23 1 -3.748131 2.043402 3.737818 24 1 3.270258 0.474058 -2.573321 25 1 3.848212 0.672764 -0.937600 26 6 2.919509 -2.158784 -2.628615 27 6 3.923061 -1.390609 -1.759436 28 1 1.926616 -0.763929 4.550130 29 1 3.778989 -0.348771 0.742484 30 1 -0.489052 -0.606318 1.041973 31 1 3.109109 -3.232327 -2.615932 32 1 3.026145 -1.823498 -3.662468 33 1 4.031410 -1.893722 -0.794314 34 1 1.125147 -2.589222 -1.440870 35 1 0.780107 -1.752561 -2.933169 36 1 3.958388 -0.567597 3.142994 37 1 -0.304496 -0.776260 3.457654 38 1 4.909206 -1.368968 -2.226016 39 8 -1.251244 1.673193 -2.274527 40 1 -1.953521 2.286730 -2.501920 41 8 -2.803358 -0.554685 -2.050469 42 1 -2.502854 -1.222547 -2.670760 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.16065 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. Point Number146 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:21:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.475032 -0.256502 -1.157708 2 6 0 1.620264 -0.440304 0.676389 3 6 0 2.867400 -0.438185 1.308846 4 6 0 0.491171 -0.585001 1.486835 5 6 0 2.978767 -0.562633 2.686331 6 6 0 0.599847 -0.692217 2.865932 7 6 0 1.844234 -0.680754 3.474311 8 8 0 -0.304967 -0.464989 -1.114818 9 14 0 -1.652481 0.376726 -1.342981 10 1 0 1.188297 1.046341 -1.593506 11 6 0 1.510954 -1.839394 -2.131324 12 6 0 3.304308 -0.010055 -1.591627 13 6 0 -2.417075 0.959742 0.250651 14 6 0 -3.407138 0.220301 0.902952 15 6 0 -1.924625 2.103351 0.886021 16 6 0 -3.884687 0.605891 2.149065 17 6 0 -2.398728 2.494974 2.130207 18 6 0 -3.378819 1.743032 2.764544 19 1 0 -3.807935 -0.667400 0.427226 20 1 0 -1.151294 2.693112 0.404333 21 1 0 -4.652038 0.020650 2.640500 22 1 0 -2.001811 3.382682 2.606632 23 1 0 -3.748385 2.044675 3.736749 24 1 0 3.265458 0.474113 -2.575487 25 1 0 3.844959 0.676288 -0.940790 26 6 0 2.918798 -2.159048 -2.626926 27 6 0 3.921830 -1.388342 -1.759316 28 1 0 1.931179 -0.766160 4.550088 29 1 0 3.778570 -0.340280 0.741235 30 1 0 -0.488251 -0.614569 1.043945 31 1 0 3.109508 -3.232369 -2.612392 32 1 0 3.024947 -1.825486 -3.661384 33 1 0 4.031321 -1.889856 -0.793491 34 1 0 1.124274 -2.589993 -1.439448 35 1 0 0.779290 -1.753938 -2.932059 36 1 0 3.960955 -0.559860 3.141475 37 1 0 -0.300690 -0.786615 3.459627 38 1 0 4.907696 -1.366140 -2.226458 39 8 0 -1.247038 1.671762 -2.274352 40 1 0 -1.947915 2.285881 -2.504303 41 8 0 -2.803795 -0.552935 -2.052214 42 1 0 -2.503657 -1.221204 -2.672235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848996 0.000000 3 C 2.838237 1.398340 0.000000 4 C 2.840687 1.397359 2.387404 0.000000 5 C 4.139030 2.429066 1.387571 2.761779 0.000000 6 C 4.140709 2.428747 2.762398 1.387521 2.389207 7 C 4.666037 2.817153 2.407269 2.406244 1.386373 8 O 1.792680 2.629742 3.992340 2.723387 5.024059 9 Si 3.196348 3.931445 5.303357 3.678046 6.210170 10 H 1.403402 2.747568 3.666995 3.554682 4.910354 11 C 1.858700 3.138894 3.954504 3.962895 5.195613 12 C 1.896120 2.857448 2.964275 4.209659 4.325764 13 C 4.314072 4.294355 5.567732 3.517424 6.112713 14 C 5.320643 5.075678 6.322039 4.023213 6.676317 15 C 4.615561 4.368108 5.440744 3.663917 5.864456 16 C 6.356497 5.793772 6.883802 4.583111 6.982915 17 C 5.778150 5.184761 6.083597 4.272199 6.210932 18 C 6.553020 5.841078 6.774365 4.693517 6.763218 19 H 5.530876 5.438658 6.737201 4.428529 7.153590 20 H 4.247091 4.192117 5.174270 3.823026 5.732782 21 H 7.214165 6.588778 7.650214 5.305691 7.653202 22 H 6.285090 5.608965 6.323961 4.817822 6.354370 23 H 7.518990 6.660580 7.471807 5.472763 7.290816 24 H 2.397817 3.757329 4.009836 5.031983 5.370639 25 H 2.556112 2.968385 2.694167 4.328061 3.929532 26 C 2.804059 3.943623 4.295849 5.029317 5.548228 27 C 2.762212 3.482619 3.380569 4.790853 4.618976 28 H 5.748631 3.899794 3.389649 3.389684 2.147662 29 H 2.986519 2.161596 1.077961 3.379764 2.114834 30 H 2.971526 2.147394 3.370708 1.075311 3.836709 31 H 3.693697 4.563940 4.821015 5.537862 5.934732 32 H 3.336516 4.765305 5.162617 5.870518 6.472280 33 H 3.055342 3.174105 2.807470 4.408537 3.870214 34 H 2.376465 3.056785 3.901524 3.603325 4.956953 35 H 2.423776 3.931128 4.906800 4.579962 6.150057 36 H 4.975421 3.401438 2.137568 3.844199 1.082524 37 H 4.975338 3.399472 3.845003 2.135322 3.376831 38 H 3.762540 4.482287 4.185963 5.822750 5.338715 39 O 3.517778 4.624837 5.849768 4.718144 6.889000 40 H 4.471420 5.502798 6.719219 5.488195 7.702526 41 O 4.381366 5.199063 6.593356 4.835566 7.476090 42 H 4.365135 5.369340 6.731298 5.164457 7.694473 6 7 8 9 10 6 C 0.000000 7 C 1.385191 0.000000 8 O 4.088605 5.072054 0.000000 9 Si 4.891888 6.045791 1.605098 0.000000 10 H 4.822390 5.394060 2.177866 2.929364 0.000000 11 C 5.207562 5.733819 2.493961 3.942080 2.953104 12 C 5.258258 5.314638 3.668947 4.978070 2.365053 13 C 4.320935 5.589451 2.890565 1.861229 4.050570 14 C 4.554329 5.916138 3.763574 2.854383 5.294589 15 C 4.255374 5.353017 3.636348 2.832622 4.117719 16 C 4.723349 6.019324 4.961261 4.150860 6.319494 17 C 4.437446 5.467594 4.865738 4.136048 5.369481 18 C 4.665887 5.801620 5.419721 4.660343 6.351105 19 H 5.037503 6.421208 3.832709 2.978223 5.655316 20 H 4.537226 5.457190 3.605232 2.944476 3.489542 21 H 5.304837 6.587014 5.765006 4.999225 7.286176 22 H 4.841556 5.661840 5.615430 4.975665 5.768573 23 H 5.211144 6.226895 6.457031 5.742693 7.333425 24 H 6.170482 6.320891 3.970315 5.070965 2.367769 25 H 5.186009 5.033645 4.307515 5.520267 2.760585 26 C 6.140083 6.369077 3.943218 5.382868 3.786438 27 C 5.736992 5.675204 4.374216 5.861889 3.664338 28 H 2.148091 1.082658 6.097722 6.991214 6.448316 29 H 3.839594 3.365604 4.487289 5.861261 3.752765 30 H 2.123587 3.369205 2.171688 2.834699 3.539150 31 H 6.539327 6.720091 4.643248 6.108479 4.799639 32 H 7.054875 7.322749 4.407297 5.665957 3.987078 33 H 5.157590 4.945647 4.575684 6.143691 4.164620 34 H 4.734224 5.320580 2.581425 4.064616 3.640159 35 H 5.897130 6.582356 2.477774 3.602556 3.130587 36 H 3.374980 2.146137 6.026867 7.245565 5.717303 37 H 1.082752 2.147584 4.585740 5.123061 5.577720 38 H 6.704041 6.507943 5.405522 6.845001 4.478238 39 O 5.951630 6.938114 2.607244 1.645890 2.604911 40 H 6.648276 7.676271 3.492454 2.254068 3.493113 41 O 5.982669 7.222395 2.670316 1.640977 4.324916 42 H 6.370467 7.548263 2.798508 2.246063 4.464969 11 12 13 14 15 11 C 0.000000 12 C 2.617990 0.000000 13 C 5.379440 6.088408 0.000000 14 C 6.134884 7.163762 1.397317 0.000000 15 C 6.037617 6.160110 1.397871 2.396666 0.000000 16 C 7.308495 8.127349 2.425505 1.389075 2.771193 17 C 7.227241 7.256158 2.426934 2.774380 1.387855 18 C 7.791867 8.167847 2.803240 2.405210 2.402782 19 H 6.017502 7.422389 2.147851 1.083958 3.381480 20 H 5.836158 5.580623 2.151834 3.384117 1.085303 21 H 8.013273 9.011952 3.404165 2.146791 3.854170 22 H 7.877679 7.569078 3.404957 3.857217 2.145495 23 H 8.785267 9.074909 3.886174 3.387506 3.384700 24 H 2.937326 1.097228 6.365066 7.529110 6.447745 25 H 3.632300 1.089476 6.380670 7.496681 6.217866 26 C 1.526376 2.416327 6.817539 7.624881 7.346264 27 C 2.480758 1.519582 7.052317 7.961732 7.305530 28 H 6.780095 6.338599 6.353834 6.540056 6.043733 29 H 3.954873 2.403376 6.349547 7.209356 6.206347 30 H 3.947069 4.657808 2.613070 3.039209 3.078182 31 H 2.174208 3.385737 7.504260 8.169777 8.127195 32 H 2.152545 2.767260 7.257899 8.148013 7.785429 33 H 2.853873 2.167769 7.126868 7.915892 7.364765 34 H 1.091610 3.381093 5.291333 5.823941 6.060617 35 H 1.088031 3.348672 5.264071 6.010916 6.063627 36 H 5.953329 4.809961 7.165565 7.740054 6.842501 37 H 5.970690 6.254136 4.222129 4.147347 4.196727 38 H 3.430871 2.193816 8.074531 9.024769 8.270762 39 O 4.467124 4.899936 2.872559 4.107071 3.260882 40 H 5.396368 5.804321 3.093303 4.243269 3.395313 41 O 4.503143 6.149454 2.782253 3.113667 4.057341 42 H 4.097785 6.030510 3.647915 3.959315 4.903991 16 17 18 19 20 16 C 0.000000 17 C 2.403552 0.000000 18 C 1.388455 1.388660 0.000000 19 H 2.142869 3.858317 3.384874 0.000000 20 H 3.856426 2.138690 3.381585 4.283842 0.000000 21 H 1.082979 3.385274 2.145477 2.466679 4.939404 22 H 3.386024 1.082843 2.146984 4.941159 2.459473 23 H 2.146956 2.146000 1.082936 4.279233 4.274383 24 H 8.571075 7.636128 8.618150 7.768670 5.771567 25 H 8.324638 7.191820 8.188432 7.889471 5.553331 26 C 8.760273 8.518587 9.162651 7.536697 7.021228 27 C 8.955116 8.376036 9.141679 8.065357 6.861212 28 H 6.439855 5.936237 6.138428 7.067190 6.217354 29 H 7.848741 6.937357 7.724131 7.600044 5.798149 30 H 3.774466 3.807774 4.107813 3.376897 3.433582 31 H 9.290989 9.253938 9.785931 7.979309 7.897239 32 H 9.349650 9.034664 9.748594 8.046500 7.374874 33 H 8.806280 8.313860 8.987084 8.027358 7.021245 34 H 6.941239 7.142190 7.531700 5.613156 6.040608 35 H 7.289670 7.333457 7.872100 5.788609 5.885144 36 H 7.993620 7.127429 7.701797 8.230089 6.648975 37 H 4.062226 4.115573 4.044396 4.637934 4.708168 38 H 10.016991 9.341978 10.160875 9.137423 7.753060 39 O 5.259267 4.626469 5.471749 4.396407 2.868393 40 H 5.312935 4.661077 5.486612 4.558004 3.043124 41 O 4.490206 5.190999 5.366868 2.677503 4.393427 42 H 5.337645 6.073256 6.253892 3.408006 5.159072 21 22 23 24 25 21 H 0.000000 22 H 4.281134 0.000000 23 H 2.472859 2.473448 0.000000 24 H 9.492044 7.940923 9.565824 0.000000 25 H 9.244158 7.354828 9.022789 1.746119 0.000000 26 C 9.477047 9.072668 10.130103 2.656381 3.426363 27 C 9.739345 8.770045 10.041142 2.136749 2.222294 28 H 6.899590 6.038073 6.389034 7.354753 5.991073 29 H 8.649430 7.124111 8.444890 3.453573 1.966476 30 H 4.504399 4.550920 4.995122 5.326899 4.937833 31 H 9.920515 9.855085 10.732636 3.709945 4.314248 32 H 10.102379 9.575037 10.751211 2.554442 3.785885 33 H 9.531162 8.703975 9.824838 3.057843 2.577115 34 H 7.538383 7.862317 8.486223 3.906917 4.280115 35 H 7.981347 8.049627 8.910797 3.357438 4.389701 36 H 8.647058 7.168283 8.159159 5.851194 4.266896 37 H 4.500764 4.583061 4.469855 7.122461 6.220142 38 H 10.816607 9.677363 11.050847 2.491043 2.637018 39 O 6.202900 5.226943 6.521437 4.678426 5.357032 40 H 6.237992 5.227574 6.500046 5.519677 6.212307 41 O 5.076078 6.151187 6.414976 6.177741 6.852166 42 H 5.863693 7.022397 7.300027 6.013830 6.848599 26 27 28 29 30 26 C 0.000000 27 C 1.533887 0.000000 28 H 7.377334 6.645177 0.000000 29 H 3.923218 2.715090 4.254596 0.000000 30 H 5.241059 5.282595 4.262588 4.286331 0.000000 31 H 1.090229 2.188159 7.666275 4.478687 5.758954 32 H 1.092078 2.147873 8.351453 4.707105 5.995749 33 H 2.161401 1.093765 5.850396 2.195553 5.042723 34 H 2.194569 3.061470 6.312845 4.106322 3.559464 35 H 2.198798 3.374098 7.634466 4.948454 4.325902 36 H 6.076014 4.970479 2.479262 2.417153 4.919152 37 H 7.021026 6.740113 2.484102 4.922320 2.429053 38 H 2.178254 1.091167 7.425712 3.336842 6.354261 39 O 5.670415 6.028822 7.913123 6.196678 4.100508 40 H 6.592218 6.964828 8.609690 7.086810 4.809708 41 O 5.971429 6.783636 8.127474 7.153748 3.866749 42 H 5.503146 6.492167 8.487449 7.203762 4.270815 31 32 33 34 35 31 H 0.000000 32 H 1.756945 0.000000 33 H 2.441409 3.040023 0.000000 34 H 2.393658 3.022255 3.059146 0.000000 35 H 2.778104 2.362204 3.894567 1.745247 0.000000 36 H 6.401113 6.982608 4.154251 5.757869 6.959643 37 H 7.381096 7.927668 6.170290 5.411436 6.554061 38 H 2.620159 2.411381 1.759462 4.053576 4.206185 39 O 6.568429 5.692491 6.537518 4.948004 4.034105 40 H 7.486007 6.555267 7.490989 5.860581 4.892930 41 O 6.516158 6.179243 7.077468 4.467081 3.880082 42 H 5.962884 5.648808 6.832474 4.068812 3.336024 36 37 38 39 40 36 H 0.000000 37 H 4.279516 0.000000 38 H 5.510091 7.732703 0.000000 39 O 7.838017 6.310128 6.863810 0.000000 40 H 8.653773 6.908114 7.772635 0.959817 0.000000 41 O 8.528557 6.058096 7.756207 2.724356 2.999299 42 H 8.719392 6.530059 7.426161 3.179096 3.554813 41 42 41 O 0.000000 42 H 0.959736 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3772100 0.2115639 0.1539069 Leave Link 202 at Fri Mar 2 22:21:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5357813183 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031437986 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5326375197 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3498 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.50D-08 GePol: Maximum weight of points = 0.20649 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 388.953 Ang**2 GePol: Cavity volume = 490.206 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150878563 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5175496634 Hartrees. Leave Link 301 at Fri Mar 2 22:21:01 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 22:21:04 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:21:04 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 0.000035 -0.000026 Rot= 1.000000 0.000059 -0.000032 -0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45972248326 Leave Link 401 at Fri Mar 2 22:21:13 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36708012. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2140 1588. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 9.42D-14 for 1496 1445. E= -1479.00379292655 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00379292655 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.54D-04 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00383380534 Delta-E= -0.000040878792 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00383380534 IErMin= 2 ErrMin= 5.62D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-01 0.110D+01 Coeff: -0.966D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.27D-04 DE=-4.09D-05 OVMax= 3.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.11D+00 E= -1479.00383613651 Delta-E= -0.000002331174 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00383613651 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 8.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-01 0.135D+00 0.890D+00 Coeff: -0.252D-01 0.135D+00 0.890D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=4.64D-05 DE=-2.33D-06 OVMax= 9.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.91D-07 CP: 1.00D+00 1.12D+00 1.02D+00 E= -1479.00383624230 Delta-E= -0.000000105787 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00383624230 IErMin= 4 ErrMin= 5.13D-06 ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.110D+00 0.506D+00 0.602D+00 Coeff: 0.207D-02-0.110D+00 0.506D+00 0.602D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=2.93D-05 DE=-1.06D-07 OVMax= 4.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.13D+00 1.13D+00 7.31D-01 E= -1479.00383630872 Delta-E= -0.000000066423 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00383630872 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.518D-01 0.120D+00 0.220D+00 0.709D+00 Coeff: 0.257D-02-0.518D-01 0.120D+00 0.220D+00 0.709D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=6.09D-06 DE=-6.64D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 1.13D+00 1.15D+00 7.75D-01 8.12D-01 E= -1479.00383631125 Delta-E= -0.000000002529 Rises=F Damp=F DIIS: error= 2.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00383631125 IErMin= 6 ErrMin= 2.82D-07 ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.797D-02-0.795D-02 0.188D-01 0.261D+00 0.735D+00 Coeff: 0.755D-03-0.797D-02-0.795D-02 0.188D-01 0.261D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=1.62D-06 DE=-2.53D-09 OVMax= 3.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.13D+00 1.15D+00 7.81D-01 8.92D-01 CP: 9.29D-01 E= -1479.00383631146 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00383631146 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.395D-02-0.205D-01-0.223D-01 0.169D-01 0.319D+00 Coeff-Com: 0.703D+00 Coeff: -0.261D-04 0.395D-02-0.205D-01-0.223D-01 0.169D-01 0.319D+00 Coeff: 0.703D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.59D-07 DE=-2.11D-10 OVMax= 1.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.13D+00 1.15D+00 7.85D-01 9.04D-01 CP: 1.00D+00 8.69D-01 E= -1479.00383631149 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00383631149 IErMin= 8 ErrMin= 3.48D-08 ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-04 0.225D-02-0.823D-02-0.106D-01-0.951D-02 0.866D-01 Coeff-Com: 0.288D+00 0.651D+00 Coeff: -0.613D-04 0.225D-02-0.823D-02-0.106D-01-0.951D-02 0.866D-01 Coeff: 0.288D+00 0.651D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=1.20D-07 DE=-3.14D-11 OVMax= 3.11D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00383631 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473733416332D+03 PE=-7.572445979228D+03 EE= 2.573191176921D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 22:37:14 2018, MaxMem= 3087007744 cpu: 11472.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:37:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62329053D+02 Leave Link 801 at Fri Mar 2 22:37:14 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:37:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:37:15 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:37:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:37:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96446. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 22:37:37 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:37:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 22:42:23 2018, MaxMem= 3087007744 cpu: 3420.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.62003530D-01-1.91375934D-01 1.08260628D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000312724 -0.000060561 0.000104405 2 6 -0.000011848 -0.000008346 0.000044351 3 6 0.000027127 0.000277418 -0.000038713 4 6 0.000081692 -0.000314728 0.000067397 5 6 0.000116621 0.000248456 -0.000028620 6 6 0.000175064 -0.000374974 0.000077565 7 6 0.000214849 -0.000096516 -0.000010262 8 8 -0.000135125 -0.000204232 0.000167282 9 14 0.000018642 -0.000048249 -0.000000439 10 1 -0.000017105 -0.000007702 0.000008209 11 6 -0.000053130 -0.000049163 0.000085653 12 6 -0.000177586 0.000097973 -0.000088595 13 6 -0.000021206 0.000044163 -0.000045916 14 6 -0.000080958 0.000103600 -0.000084368 15 6 0.000043484 0.000004424 -0.000027482 16 6 -0.000083326 0.000115506 -0.000089534 17 6 0.000039361 0.000016555 -0.000032361 18 6 -0.000016578 0.000075830 -0.000066290 19 1 -0.000009945 0.000012168 -0.000008474 20 1 0.000004943 -0.000006190 0.000001542 21 1 -0.000008571 0.000015273 -0.000011039 22 1 0.000006228 -0.000002608 -0.000001374 23 1 -0.000000945 0.000006936 -0.000007092 24 1 -0.000023872 0.000000436 -0.000012311 25 1 -0.000017822 0.000017587 -0.000016559 26 6 -0.000038822 -0.000016975 0.000107943 27 6 -0.000075060 0.000138601 0.000005652 28 1 0.000025205 -0.000011398 -0.000001052 29 1 -0.000020080 0.000042732 0.000001812 30 1 0.000013070 -0.000043660 0.000010103 31 1 0.000002973 -0.000001396 0.000018009 32 1 -0.000005260 -0.000009303 0.000003787 33 1 -0.000000518 0.000020249 0.000004221 34 1 -0.000005289 -0.000007917 0.000011209 35 1 -0.000005925 -0.000007490 0.000004533 36 1 0.000002599 0.000039585 -0.000008202 37 1 0.000036311 -0.000051595 0.000000487 38 1 -0.000007942 0.000014239 -0.000002743 39 8 0.000344419 -0.000128204 0.000021413 40 1 0.000018233 0.000009310 -0.000016543 41 8 -0.000041717 0.000157311 -0.000125196 42 1 0.000000533 -0.000007149 -0.000022406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374974 RMS 0.000092192 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 22:42:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 300 Point Number: 146 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.475032 -0.256502 -1.157708 2 6 1.620264 -0.440304 0.676389 3 6 2.867400 -0.438185 1.308846 4 6 0.491171 -0.585001 1.486835 5 6 2.978767 -0.562633 2.686331 6 6 0.599847 -0.692217 2.865932 7 6 1.844234 -0.680754 3.474311 8 8 -0.304967 -0.464989 -1.114818 9 14 -1.652481 0.376726 -1.342981 10 1 1.188297 1.046341 -1.593506 11 6 1.510954 -1.839394 -2.131324 12 6 3.304308 -0.010055 -1.591627 13 6 -2.417075 0.959742 0.250651 14 6 -3.407138 0.220301 0.902952 15 6 -1.924625 2.103351 0.886021 16 6 -3.884687 0.605891 2.149065 17 6 -2.398728 2.494974 2.130207 18 6 -3.378819 1.743032 2.764544 19 1 -3.807935 -0.667400 0.427226 20 1 -1.151294 2.693112 0.404333 21 1 -4.652038 0.020650 2.640500 22 1 -2.001811 3.382682 2.606632 23 1 -3.748385 2.044675 3.736749 24 1 3.265458 0.474113 -2.575487 25 1 3.844959 0.676288 -0.940790 26 6 2.918798 -2.159048 -2.626926 27 6 3.921830 -1.388342 -1.759316 28 1 1.931179 -0.766160 4.550088 29 1 3.778570 -0.340280 0.741235 30 1 -0.488251 -0.614569 1.043945 31 1 3.109508 -3.232369 -2.612392 32 1 3.024947 -1.825486 -3.661384 33 1 4.031321 -1.889856 -0.793491 34 1 1.124274 -2.589993 -1.439448 35 1 0.779290 -1.753938 -2.932059 36 1 3.960955 -0.559860 3.141475 37 1 -0.300690 -0.786615 3.459627 38 1 4.907696 -1.366140 -2.226458 39 8 -1.247038 1.671762 -2.274352 40 1 -1.947915 2.285881 -2.504303 41 8 -2.803795 -0.552935 -2.052214 42 1 -2.503657 -1.221204 -2.672235 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.27215 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. Point Number147 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 22:42:23 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.473093 -0.256918 -1.157049 2 6 0 1.620247 -0.440426 0.676886 3 6 0 2.867861 -0.433628 1.308330 4 6 0 0.492305 -0.590208 1.488076 5 6 0 2.980908 -0.558557 2.685624 6 6 0 0.602674 -0.698361 2.866985 7 6 0 1.847526 -0.682324 3.474357 8 8 0 -0.306548 -0.467503 -1.112819 9 14 0 -1.652406 0.376389 -1.342984 10 1 0 1.184612 1.045674 -1.592455 11 6 0 1.510075 -1.840302 -2.129890 12 6 0 3.301445 -0.008430 -1.593120 13 6 0 -2.417382 0.960449 0.249885 14 6 0 -3.408531 0.221974 0.901616 15 6 0 -1.923870 2.103384 0.885608 16 6 0 -3.886110 0.607840 2.147611 17 6 0 -2.398030 2.495286 2.129685 18 6 0 -3.379181 1.744295 2.763494 19 1 0 -3.810133 -0.665183 0.425547 20 1 0 -1.149695 2.692357 0.404312 21 1 0 -4.654292 0.023364 2.638659 22 1 0 -2.000328 3.382465 2.606443 23 1 0 -3.748761 2.046148 3.735630 24 1 0 3.260730 0.474128 -2.577714 25 1 0 3.841749 0.679843 -0.944040 26 6 0 2.918187 -2.159368 -2.625175 27 6 0 3.920694 -1.386076 -1.759187 28 1 0 1.935679 -0.768409 4.549980 29 1 0 3.778132 -0.331676 0.740001 30 1 0 -0.487368 -0.622996 1.045758 31 1 0 3.110048 -3.232456 -2.608760 32 1 0 3.023808 -1.827559 -3.660250 33 1 0 4.031331 -1.885929 -0.792627 34 1 0 1.123556 -2.590820 -1.437844 35 1 0 0.778526 -1.755501 -2.930829 36 1 0 3.963437 -0.552029 3.139979 37 1 0 -0.296881 -0.797081 3.461443 38 1 0 4.906279 -1.363320 -2.226894 39 8 0 -1.242996 1.670366 -2.274122 40 1 0 -1.942317 2.285480 -2.506368 41 8 0 -2.804321 -0.551209 -2.053878 42 1 0 -2.504469 -1.219722 -2.673810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848959 0.000000 3 C 2.838080 1.398323 0.000000 4 C 2.840724 1.397396 2.387486 0.000000 5 C 4.138916 2.429070 1.387561 2.761932 0.000000 6 C 4.140694 2.428686 2.762347 1.387541 2.389233 7 C 4.665950 2.817093 2.407199 2.406330 1.386353 8 O 1.792603 2.629889 3.992490 2.723577 5.024324 9 Si 3.194432 3.931580 5.302679 3.680896 6.210589 10 H 1.403405 2.747395 3.665544 3.555990 4.909399 11 C 1.858733 3.138436 3.955208 3.960841 5.195709 12 C 1.895989 2.857617 2.964322 4.209929 4.325857 13 C 4.312452 4.295024 5.567544 3.521922 6.114061 14 C 5.319558 5.077193 6.323632 4.027419 6.679585 15 C 4.613332 4.367528 5.438364 3.668284 5.863688 16 C 6.355285 5.794986 6.885141 4.587028 6.986121 17 C 5.776058 5.184166 6.081345 4.276211 6.210314 18 C 6.551342 5.841337 6.773948 4.697340 6.764608 19 H 5.530259 5.440837 6.740068 4.432331 7.158041 20 H 4.244419 4.190609 5.170085 3.827002 5.730158 21 H 7.213238 6.590409 7.652542 5.309216 7.657488 22 H 6.282805 5.607696 6.320358 4.821421 6.352216 23 H 7.517325 6.660721 7.471329 5.476177 7.292150 24 H 2.397575 3.757662 4.009951 5.032657 5.370984 25 H 2.556056 2.969423 2.694707 4.329779 3.930540 26 C 2.804105 3.942463 4.295716 5.026529 5.547172 27 C 2.761941 3.481489 3.380130 4.788734 4.617828 28 H 5.748547 3.899734 3.389593 3.389741 2.147642 29 H 2.986233 2.161545 1.077954 3.379809 2.114826 30 H 2.971495 2.147426 3.370811 1.075397 3.836959 31 H 3.693360 4.561843 4.820341 5.533363 5.932699 32 H 3.337311 4.764963 5.162766 5.868969 6.471655 33 H 3.054678 3.172108 2.806574 4.405133 3.868272 34 H 2.376578 3.056629 3.903530 3.600268 4.958108 35 H 2.423731 3.931098 4.907457 4.578924 6.150424 36 H 4.975274 3.401444 2.137579 3.844346 1.082517 37 H 4.975446 3.399462 3.844943 2.135367 3.376788 38 H 3.762374 4.481258 4.185365 5.820813 5.337371 39 O 3.512751 4.621910 5.844647 4.719703 6.885386 40 H 4.466484 5.500503 6.714408 5.491134 7.699577 41 O 4.380318 5.200592 6.594840 4.838874 7.478758 42 H 4.364465 5.371010 6.733298 5.167033 7.697404 6 7 8 9 10 6 C 0.000000 7 C 1.385213 0.000000 8 O 4.088865 5.072313 0.000000 9 Si 4.895336 6.047907 1.605137 0.000000 10 H 4.823579 5.394258 2.177915 2.925551 0.000000 11 C 5.205397 5.732571 2.493818 3.941348 2.953577 12 C 5.258508 5.314823 3.668657 4.975067 2.364765 13 C 4.326846 5.593332 2.889918 1.861060 4.046707 14 C 4.560642 5.921392 3.762396 2.854128 5.291109 15 C 4.261344 5.355858 3.635780 2.832460 4.113661 16 C 4.729993 6.024895 4.959841 4.150573 6.316012 17 C 4.443784 5.470840 4.864796 4.135833 5.365726 18 C 4.672520 5.806227 5.418387 4.660052 6.347485 19 H 5.043271 6.426869 3.831547 2.977979 5.652153 20 H 4.542303 5.458661 3.605176 2.944397 3.485345 21 H 5.311187 6.593180 5.763455 4.998942 7.282873 22 H 4.847334 5.664077 5.614628 4.975492 5.764996 23 H 5.217457 6.231472 6.455596 5.742397 7.329911 24 H 6.171284 6.321558 3.969643 5.066855 2.368052 25 H 5.187963 5.035341 4.307349 5.516972 2.759466 26 C 6.136771 6.366495 3.943164 5.381858 3.787358 27 C 5.734429 5.673031 4.373916 5.859945 3.664335 28 H 2.148088 1.082657 6.097985 6.993708 6.448605 29 H 3.839538 3.365545 4.487315 5.859260 3.750172 30 H 2.123850 3.369472 2.171711 2.839397 3.541206 31 H 6.533938 6.715761 4.642837 6.107939 4.800268 32 H 7.052785 7.321053 4.407996 5.665164 3.989221 33 H 5.153520 4.942147 4.575112 6.142136 4.163871 34 H 4.731202 5.319418 2.580565 4.064393 3.640291 35 H 5.896026 6.581860 2.478203 3.602171 3.130932 36 H 3.375007 2.146128 6.027122 7.245455 5.715807 37 H 1.082740 2.147515 4.586130 5.128061 5.579647 38 H 6.701551 6.505689 5.405295 6.842823 4.478456 39 O 5.953851 6.937686 2.606922 1.645908 2.597728 40 H 6.652308 7.677229 3.492368 2.254360 3.485691 41 O 5.986999 7.226220 2.670481 1.640950 4.321404 42 H 6.373897 7.551729 2.798818 2.246036 4.462137 11 12 13 14 15 11 C 0.000000 12 C 2.617801 0.000000 13 C 5.378889 6.086080 0.000000 14 C 6.134794 7.162442 1.397310 0.000000 15 C 6.036378 6.156928 1.397856 2.396702 0.000000 16 C 7.308161 8.126118 2.425461 1.389056 2.771225 17 C 7.225966 7.253405 2.426881 2.774385 1.387855 18 C 7.790979 8.165959 2.803160 2.405185 2.402776 19 H 6.017954 7.421649 2.147857 1.083962 3.381510 20 H 5.834513 5.576435 2.151833 3.384146 1.085303 21 H 8.013222 9.011255 3.404135 2.146784 3.854202 22 H 7.876108 7.565930 3.404918 3.857224 2.145499 23 H 8.784313 9.073162 3.886095 3.387477 3.384690 24 H 2.936312 1.097244 6.361822 7.526511 6.444312 25 H 3.632365 1.089474 6.378159 7.495509 6.214213 26 C 1.526398 2.416310 6.816709 7.624723 7.344533 27 C 2.480892 1.519526 7.050798 7.961359 7.302753 28 H 6.778699 6.338815 6.358373 6.546144 6.047391 29 H 3.956805 2.403159 6.347770 7.209769 6.201898 30 H 3.944154 4.657947 2.620241 3.044330 3.085828 31 H 2.174241 3.385632 7.503651 8.169927 8.125400 32 H 2.152569 2.767550 7.257319 8.147772 7.784385 33 H 2.854310 2.167608 7.125629 7.916139 7.361759 34 H 1.091606 3.381723 5.291330 5.824491 6.059768 35 H 1.088053 3.347662 5.263758 6.010781 6.062931 36 H 5.954002 4.809986 7.166246 7.743079 6.840599 37 H 5.967948 6.254481 4.230785 4.156147 4.206509 38 H 3.430907 2.193830 8.072815 9.024234 8.267807 39 O 4.463742 4.892245 2.872938 4.107638 3.261133 40 H 5.392849 5.795954 3.094886 4.245255 3.396911 41 O 4.503504 6.147136 2.782473 3.114134 4.057418 42 H 4.098479 6.028578 3.648111 3.959733 4.904038 16 17 18 19 20 16 C 0.000000 17 C 2.403571 0.000000 18 C 1.388459 1.388654 0.000000 19 H 2.142864 3.858327 3.384864 0.000000 20 H 3.856458 2.138712 3.381593 4.283860 0.000000 21 H 1.082979 3.385288 2.145483 2.466691 4.939436 22 H 3.386036 1.082844 2.146975 4.941170 2.459513 23 H 2.146950 2.145987 1.082937 4.279221 4.274390 24 H 8.568775 7.633234 8.615698 7.766255 5.767571 25 H 8.323658 7.188773 8.186617 7.888989 5.548223 26 C 8.759873 8.516845 9.161505 7.537226 7.018881 27 C 8.954606 8.373444 9.140134 8.065881 6.857346 28 H 6.446601 5.940586 6.144342 7.073610 6.219566 29 H 7.848863 6.933102 7.722131 7.602096 5.791454 30 H 3.778953 3.814343 4.113060 3.380415 3.441176 31 H 9.290703 9.251963 9.784644 7.980402 7.894772 32 H 9.349299 9.033640 9.747866 8.046589 7.373495 33 H 8.806233 8.310934 8.985555 8.028868 7.016864 34 H 6.941445 7.141240 7.531208 5.614408 6.039302 35 H 7.289360 7.332701 7.871494 5.788769 5.884271 36 H 7.996592 7.125664 7.702524 8.234642 6.644850 37 H 4.072164 4.126511 4.055403 4.645105 4.716940 38 H 10.016380 9.339247 10.159236 9.137760 7.748973 39 O 5.259917 4.626890 5.472324 4.396952 2.868306 40 H 5.315291 4.663119 5.488980 4.559744 3.043987 41 O 4.490676 5.191185 5.367204 2.678095 4.393314 42 H 5.338072 6.073399 6.254182 3.408560 5.158935 21 22 23 24 25 21 H 0.000000 22 H 4.281136 0.000000 23 H 2.472850 2.473423 0.000000 24 H 9.490064 7.938051 9.563604 0.000000 25 H 9.243885 7.351188 9.021194 1.746079 0.000000 26 C 9.477062 9.070476 10.128889 2.656104 3.426412 27 C 9.739505 8.766768 10.039607 2.136796 2.222323 28 H 6.907081 6.041461 6.395135 7.355521 5.992895 29 H 8.650822 7.118220 8.442864 3.453152 1.965505 30 H 4.507590 4.557248 4.999642 5.327427 4.939427 31 H 9.920723 9.852486 10.731179 3.709775 4.314251 32 H 10.102247 9.573805 10.750457 2.554560 3.786012 33 H 9.532007 8.700032 9.823246 3.057814 2.577217 34 H 7.538923 7.860982 8.485621 3.906498 4.281314 35 H 7.981170 8.048734 8.910137 3.355186 4.388800 36 H 8.651454 7.164594 8.159861 5.851394 4.267496 37 H 4.509671 4.593623 4.480469 7.123482 6.222367 38 H 10.816700 9.673926 11.049247 2.491409 2.636940 39 O 6.203625 5.227308 6.522053 4.669765 5.348353 40 H 6.240454 5.229491 6.502542 5.509791 6.202771 41 O 5.076655 6.151324 6.415343 6.173376 6.849634 42 H 5.864241 7.022489 7.300348 6.009649 6.846527 26 27 28 29 30 26 C 0.000000 27 C 1.533928 0.000000 28 H 7.374479 6.642845 0.000000 29 H 3.924840 2.716252 4.254564 0.000000 30 H 5.237747 5.280248 4.262848 4.286355 0.000000 31 H 1.090229 2.188159 7.661477 4.480520 5.753798 32 H 1.092077 2.147871 8.349473 4.708383 5.993817 33 H 2.161502 1.093770 5.846713 2.197443 5.039176 34 H 2.194677 3.062458 6.311478 4.110172 3.554671 35 H 2.198791 3.373787 7.633863 4.949738 4.324153 36 H 6.075613 4.969838 2.479260 2.417186 4.919397 37 H 7.017080 6.737198 2.483961 4.922254 2.429429 38 H 2.178263 1.091167 7.423234 3.337584 6.352146 39 O 5.666175 6.022515 7.913278 6.189090 4.105129 40 H 6.587510 6.957981 8.611454 7.078980 4.815985 41 O 5.971570 6.783043 8.131772 7.154204 3.870552 42 H 5.503680 6.492066 8.491274 7.205123 4.273168 31 32 33 34 35 31 H 0.000000 32 H 1.756930 0.000000 33 H 2.441360 3.040028 0.000000 34 H 2.393511 3.022022 3.060773 0.000000 35 H 2.778690 2.361893 3.894825 1.745225 0.000000 36 H 6.400075 6.982334 4.153225 5.760039 6.960367 37 H 7.374659 7.925111 6.165721 5.407232 6.552573 38 H 2.620293 2.411166 1.759482 4.054424 4.205672 39 O 6.564955 5.688800 6.531507 4.945466 4.031673 40 H 7.482279 6.550644 7.484786 5.858295 4.890060 41 O 6.517418 6.178721 7.078020 4.468526 3.880226 42 H 5.964741 5.648396 6.833693 4.070637 3.336342 36 37 38 39 40 36 H 0.000000 37 H 4.279452 0.000000 38 H 5.509125 7.729857 0.000000 39 O 7.833165 6.315072 6.857045 0.000000 40 H 8.649313 6.915520 7.764993 0.959872 0.000000 41 O 8.531043 6.063537 7.755180 2.724269 2.999100 42 H 8.722371 6.534019 7.425600 3.178628 3.553940 41 42 41 O 0.000000 42 H 0.959758 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3770859 0.2116064 0.1539339 Leave Link 202 at Fri Mar 2 22:42:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5693901503 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031448324 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5662453178 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.89D-11 GePol: Maximum weight of points = 0.20659 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 388.946 Ang**2 GePol: Cavity volume = 490.168 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150900633 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5511552545 Hartrees. Leave Link 301 at Fri Mar 2 22:42:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.03D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 22:42:27 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 22:42:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000038 -0.000025 Rot= 1.000000 0.000060 -0.000033 -0.000018 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45975335588 Leave Link 401 at Fri Mar 2 22:42:36 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2359 703. Iteration 1 A^-1*A deviation from unit magnitude is 1.74D-14 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-14 for 1495 1445. E= -1479.00382475415 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00382475415 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=5.79D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1479.00386652877 Delta-E= -0.000041774617 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00386652877 IErMin= 2 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-07 BMatP= 3.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-01 0.110D+01 Coeff: -0.972D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.30D-04 DE=-4.18D-05 OVMax= 3.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.11D+00 E= -1479.00386893272 Delta-E= -0.000002403949 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00386893272 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-08 BMatP= 8.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.121D+00 0.903D+00 Coeff: -0.242D-01 0.121D+00 0.903D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.85D-07 MaxDP=4.08D-05 DE=-2.40D-06 OVMax= 9.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.66D-07 CP: 1.00D+00 1.12D+00 1.03D+00 E= -1479.00386904358 Delta-E= -0.000000110869 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00386904358 IErMin= 4 ErrMin= 6.57D-06 ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 9.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.110D+00 0.500D+00 0.608D+00 Coeff: 0.219D-02-0.110D+00 0.500D+00 0.608D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.42D-05 DE=-1.11D-07 OVMax= 3.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-07 CP: 1.00D+00 1.13D+00 1.13D+00 7.45D-01 E= -1479.00386910506 Delta-E= -0.000000061479 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00386910506 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 7.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.513D-01 0.120D+00 0.225D+00 0.704D+00 Coeff: 0.256D-02-0.513D-01 0.120D+00 0.225D+00 0.704D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.86D-06 DE=-6.15D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.24D-08 CP: 1.00D+00 1.13D+00 1.16D+00 7.88D-01 8.15D-01 E= -1479.00386910757 Delta-E= -0.000000002502 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00386910757 IErMin= 6 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-03-0.894D-02-0.589D-02 0.245D-01 0.282D+00 0.707D+00 Coeff: 0.805D-03-0.894D-02-0.589D-02 0.245D-01 0.282D+00 0.707D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=2.03D-06 DE=-2.50D-09 OVMax= 3.54D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.13D+00 1.16D+00 7.95D-01 8.92D-01 CP: 8.90D-01 E= -1479.00386910783 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00386910783 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.385D-02-0.205D-01-0.222D-01 0.213D-01 0.307D+00 Coeff-Com: 0.711D+00 Coeff: -0.201D-04 0.385D-02-0.205D-01-0.222D-01 0.213D-01 0.307D+00 Coeff: 0.711D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.60D-07 DE=-2.62D-10 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 1.00D+00 1.13D+00 1.16D+00 7.99D-01 9.06D-01 CP: 9.69D-01 8.72D-01 E= -1479.00386910786 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00386910786 IErMin= 8 ErrMin= 3.51D-08 ErrMax= 3.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-04 0.228D-02-0.844D-02-0.110D-01-0.882D-02 0.846D-01 Coeff-Com: 0.293D+00 0.648D+00 Coeff: -0.622D-04 0.228D-02-0.844D-02-0.110D-01-0.882D-02 0.846D-01 Coeff: 0.293D+00 0.648D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=1.23D-07 DE=-2.77D-11 OVMax= 3.04D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00386911 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473733700740D+03 PE=-7.572515418474D+03 EE= 2.573226693371D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 22:58:32 2018, MaxMem= 3087007744 cpu: 11418.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 22:58:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62414170D+02 Leave Link 801 at Fri Mar 2 22:58:33 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 22:58:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 22:58:33 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 22:58:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 22:58:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96436. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 22:58:55 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 22:58:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:03:40 2018, MaxMem= 3087007744 cpu: 3407.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.61113715D-01-1.89598491D-01 1.06780357D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000315862 -0.000063017 0.000089672 2 6 -0.000012037 -0.000008917 0.000038406 3 6 0.000027271 0.000268229 -0.000037884 4 6 0.000079826 -0.000305297 0.000057571 5 6 0.000107892 0.000239486 -0.000027568 6 6 0.000167480 -0.000362811 0.000066074 7 6 0.000202501 -0.000093500 -0.000012849 8 8 -0.000098403 -0.000195696 0.000152459 9 14 0.000013218 -0.000046822 -0.000000637 10 1 -0.000012479 -0.000004392 0.000006499 11 6 -0.000049567 -0.000055021 0.000086824 12 6 -0.000164676 0.000092250 -0.000086541 13 6 -0.000022209 0.000041214 -0.000037863 14 6 -0.000081999 0.000102754 -0.000077943 15 6 0.000045811 -0.000000027 -0.000021407 16 6 -0.000086432 0.000118420 -0.000084306 17 6 0.000039799 0.000015971 -0.000028237 18 6 -0.000019414 0.000079706 -0.000063152 19 1 -0.000010373 0.000012693 -0.000007671 20 1 0.000004405 -0.000007098 0.000002232 21 1 -0.000008765 0.000016003 -0.000010565 22 1 0.000006323 -0.000002912 -0.000001137 23 1 -0.000000899 0.000007347 -0.000007306 24 1 -0.000021543 0.000000010 -0.000010690 25 1 -0.000015759 0.000015880 -0.000016321 26 6 -0.000031426 -0.000020287 0.000106415 27 6 -0.000064027 0.000130829 0.000007065 28 1 0.000023463 -0.000011149 -0.000000550 29 1 -0.000017539 0.000042077 0.000001741 30 1 0.000011988 -0.000041880 0.000007743 31 1 0.000002922 -0.000000372 0.000017318 32 1 -0.000004976 -0.000009716 0.000005492 33 1 0.000000492 0.000019660 0.000001634 34 1 -0.000001104 -0.000002754 0.000007770 35 1 -0.000001115 -0.000008468 0.000009381 36 1 0.000004004 0.000038765 -0.000006510 37 1 0.000030790 -0.000049278 0.000000307 38 1 -0.000007761 0.000013342 -0.000002477 39 8 0.000271415 -0.000070591 0.000006628 40 1 0.000058280 -0.000039316 0.000005005 41 8 -0.000042094 0.000138001 -0.000125634 42 1 -0.000007422 0.000006685 -0.000008987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362811 RMS 0.000086530 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:03:40 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 300 Point Number: 147 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.473093 -0.256918 -1.157049 2 6 1.620247 -0.440426 0.676886 3 6 2.867861 -0.433628 1.308330 4 6 0.492305 -0.590208 1.488076 5 6 2.980908 -0.558557 2.685624 6 6 0.602674 -0.698361 2.866985 7 6 1.847526 -0.682324 3.474357 8 8 -0.306548 -0.467503 -1.112819 9 14 -1.652406 0.376389 -1.342984 10 1 1.184612 1.045674 -1.592455 11 6 1.510075 -1.840302 -2.129890 12 6 3.301445 -0.008430 -1.593120 13 6 -2.417382 0.960449 0.249885 14 6 -3.408531 0.221974 0.901616 15 6 -1.923870 2.103384 0.885608 16 6 -3.886110 0.607840 2.147611 17 6 -2.398030 2.495286 2.129685 18 6 -3.379181 1.744295 2.763494 19 1 -3.810133 -0.665183 0.425547 20 1 -1.149695 2.692357 0.404312 21 1 -4.654292 0.023364 2.638659 22 1 -2.000328 3.382465 2.606443 23 1 -3.748761 2.046148 3.735630 24 1 3.260730 0.474128 -2.577714 25 1 3.841749 0.679843 -0.944040 26 6 2.918187 -2.159368 -2.625175 27 6 3.920694 -1.386076 -1.759187 28 1 1.935679 -0.768409 4.549980 29 1 3.778132 -0.331676 0.740001 30 1 -0.487368 -0.622996 1.045758 31 1 3.110048 -3.232456 -2.608760 32 1 3.023808 -1.827559 -3.660250 33 1 4.031331 -1.885929 -0.792627 34 1 1.123556 -2.590820 -1.437844 35 1 0.778526 -1.755501 -2.930829 36 1 3.963437 -0.552029 3.139979 37 1 -0.296881 -0.797081 3.461443 38 1 4.906279 -1.363320 -2.226894 39 8 -1.242996 1.670366 -2.274122 40 1 -1.942317 2.285480 -2.506368 41 8 -2.804321 -0.551209 -2.053878 42 1 -2.504469 -1.219722 -2.673810 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.38365 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. Point Number148 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:03:40 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.471070 -0.257339 -1.156466 2 6 0 1.620239 -0.440556 0.677322 3 6 0 2.868308 -0.428984 1.307798 4 6 0 0.493459 -0.595526 1.489219 5 6 0 2.982988 -0.554411 2.684908 6 6 0 0.605467 -0.704619 2.867940 7 6 0 1.850749 -0.683931 3.474350 8 8 0 -0.307865 -0.469900 -1.110929 9 14 0 -1.652246 0.376017 -1.342950 10 1 0 1.181185 1.045109 -1.591496 11 6 0 1.509297 -1.841334 -2.128353 12 6 0 3.298611 -0.006856 -1.594616 13 6 0 -2.417646 0.961089 0.249194 14 6 0 -3.410015 0.223718 0.900313 15 6 0 -1.923027 2.103337 0.885265 16 6 0 -3.887659 0.609947 2.146153 17 6 0 -2.397279 2.495604 2.129191 18 6 0 -3.379589 1.745675 2.762446 19 1 0 -3.812508 -0.662855 0.423901 20 1 0 -1.147952 2.691452 0.404374 21 1 0 -4.656763 0.026331 2.636784 22 1 0 -1.998734 3.382231 2.606272 23 1 0 -3.749194 2.047791 3.734489 24 1 0 3.256095 0.474107 -2.579926 25 1 0 3.838563 0.683331 -0.947282 26 6 0 2.917664 -2.159742 -2.623378 27 6 0 3.919652 -1.383824 -1.759069 28 1 0 1.940075 -0.770702 4.549823 29 1 0 3.777693 -0.322876 0.738799 30 1 0 -0.486441 -0.631604 1.047448 31 1 0 3.110714 -3.232583 -2.605112 32 1 0 3.022689 -1.829674 -3.659065 33 1 0 4.031528 -1.882011 -0.791796 34 1 0 1.123156 -2.591686 -1.435956 35 1 0 0.777789 -1.757475 -2.929428 36 1 0 3.965831 -0.544025 3.138524 37 1 0 -0.293137 -0.807704 3.463098 38 1 0 4.904921 -1.360477 -2.227410 39 8 0 -1.239228 1.669059 -2.273829 40 1 0 -1.937477 2.284312 -2.508404 41 8 0 -2.804856 -0.549455 -2.055419 42 1 0 -2.505651 -1.218078 -2.675494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848945 0.000000 3 C 2.838015 1.398323 0.000000 4 C 2.840729 1.397435 2.387584 0.000000 5 C 4.138877 2.429084 1.387558 2.762086 0.000000 6 C 4.140673 2.428641 2.762330 1.387559 2.389282 7 C 4.665897 2.817043 2.407151 2.406408 1.386348 8 O 1.792168 2.629884 3.992491 2.723724 5.024464 9 Si 3.192338 3.931597 5.301877 3.683629 6.210856 10 H 1.403444 2.747272 3.664046 3.557450 4.908420 11 C 1.858780 3.137881 3.955853 3.958635 5.195711 12 C 1.895949 2.857749 2.964348 4.210160 4.325941 13 C 4.310750 4.295628 5.567248 3.526364 6.115251 14 C 5.318529 5.078823 6.325298 4.031759 6.682870 15 C 4.611004 4.366849 5.435814 3.672605 5.862707 16 C 6.354169 5.796376 6.886604 4.591179 6.989405 17 C 5.773938 5.183571 6.079005 4.280305 6.209564 18 C 6.549720 5.841715 6.773578 4.701365 6.766003 19 H 5.529756 5.443196 6.743090 4.436303 7.162589 20 H 4.241565 4.188897 5.165621 3.830841 5.727227 21 H 7.212458 6.592286 7.655077 5.313040 7.661943 22 H 6.280463 5.606382 6.316605 4.825079 6.349873 23 H 7.515732 6.661002 7.470915 5.479823 7.293514 24 H 2.397407 3.757964 4.010031 5.033310 5.371305 25 H 2.556098 2.970424 2.695186 4.331481 3.931517 26 C 2.804210 3.941260 4.295590 5.023643 5.546102 27 C 2.761820 3.480382 3.379751 4.786605 4.616731 28 H 5.748499 3.899686 3.389559 3.389790 2.147640 29 H 2.986106 2.161535 1.077961 3.379890 2.114829 30 H 2.971391 2.147462 3.370931 1.075485 3.837209 31 H 3.693113 4.559748 4.819729 5.528801 5.930703 32 H 3.338077 4.764532 5.162895 5.867278 6.471002 33 H 3.054257 3.170239 2.805827 4.401819 3.866450 34 H 2.376622 3.056207 3.905256 3.596919 4.958930 35 H 2.423725 3.930986 4.908079 4.577708 6.150694 36 H 4.975234 3.401473 2.137604 3.844506 1.082523 37 H 4.975511 3.399464 3.844930 2.135405 3.376793 38 H 3.762335 4.480274 4.184874 5.818890 5.336145 39 O 3.507881 4.619125 5.839665 4.721342 6.881860 40 H 4.461606 5.498282 6.709765 5.493988 7.696741 41 O 4.379154 5.202038 6.596251 4.842051 7.481301 42 H 4.364033 5.372978 6.735630 5.169823 7.700619 6 7 8 9 10 6 C 0.000000 7 C 1.385240 0.000000 8 O 4.089092 5.072496 0.000000 9 Si 4.898636 6.049863 1.605232 0.000000 10 H 4.824890 5.394506 2.177949 2.921950 0.000000 11 C 5.203073 5.731183 2.493604 3.940667 2.954221 12 C 5.258736 5.314994 3.668110 4.972014 2.364347 13 C 4.332623 5.597046 2.889436 1.860931 4.043115 14 C 4.566997 5.926646 3.761587 2.853974 5.287996 15 C 4.267189 5.358508 3.635256 2.832296 4.109784 16 C 4.736797 6.030552 4.958789 4.150377 6.312889 17 C 4.450130 5.473996 4.863974 4.135636 5.362168 18 C 4.679289 5.810872 5.417314 4.659823 6.344151 19 H 5.049115 6.432585 3.830856 2.977876 5.649418 20 H 4.547190 5.459869 3.605002 2.944265 3.481210 21 H 5.317780 6.599522 5.762336 4.998768 7.279965 22 H 4.853110 5.666194 5.613870 4.975312 5.761535 23 H 5.223958 6.236131 6.454424 5.742160 7.326672 24 H 6.172071 6.322208 3.968741 5.062761 2.368183 25 H 5.189917 5.037028 4.306923 5.513618 2.758179 26 C 6.133368 6.363852 3.942981 5.380859 3.788298 27 C 5.731872 5.670881 4.373471 5.858007 3.664287 28 H 2.148086 1.082658 6.098182 6.996035 6.448944 29 H 3.839529 3.365518 4.487192 5.857164 3.747467 30 H 2.124096 3.369725 2.171780 2.844012 3.543496 31 H 6.528488 6.711408 4.642379 6.107441 4.800953 32 H 7.050568 7.319275 4.408466 5.664316 3.991285 33 H 5.149546 4.938745 4.574521 6.140664 4.163173 34 H 4.727848 5.317897 2.579814 4.064328 3.640582 35 H 5.894716 6.581195 2.478595 3.601913 3.131656 36 H 3.375064 2.146143 6.027257 7.245197 5.714253 37 H 1.082741 2.147485 4.586508 5.132881 5.581708 38 H 6.699108 6.503519 5.404886 6.840623 4.478553 39 O 5.956092 6.937296 2.606706 1.645928 2.591002 40 H 6.656226 7.678182 3.492027 2.254159 3.478850 41 O 5.991147 7.229874 2.670834 1.640920 4.318145 42 H 6.377488 7.555403 2.799625 2.246133 4.459801 11 12 13 14 15 11 C 0.000000 12 C 2.617600 0.000000 13 C 5.378399 6.083761 0.000000 14 C 6.134891 7.161250 1.397307 0.000000 15 C 6.035161 6.153717 1.397843 2.396732 0.000000 16 C 7.308031 8.125041 2.425427 1.389041 2.771251 17 C 7.224752 7.250669 2.426838 2.774390 1.387854 18 C 7.790234 8.164173 2.803096 2.405165 2.402769 19 H 6.018672 7.421102 2.147872 1.083965 3.381539 20 H 5.832823 5.572141 2.151828 3.384168 1.085301 21 H 8.013426 9.010761 3.404116 2.146782 3.854229 22 H 7.874553 7.562754 3.404884 3.857229 2.145499 23 H 8.783503 9.071521 3.886029 3.387453 3.384678 24 H 2.935385 1.097255 6.358648 7.524079 6.440904 25 H 3.632402 1.089471 6.375645 7.494447 6.210521 26 C 1.526411 2.416275 6.815921 7.624749 7.342799 27 C 2.481028 1.519466 7.049332 7.961189 7.299980 28 H 6.777156 6.339023 6.362722 6.552195 6.050838 29 H 3.958774 2.402959 6.345904 7.210270 6.197271 30 H 3.941082 4.658050 2.627439 3.049674 3.093540 31 H 2.174261 3.385517 7.503113 8.170308 8.123628 32 H 2.152573 2.767805 7.256727 8.147639 7.783291 33 H 2.854766 2.167462 7.124516 7.916685 7.358823 34 H 1.091579 3.382177 5.291428 5.825315 6.058922 35 H 1.088053 3.346780 5.263557 6.010802 6.062357 36 H 5.954625 4.810025 7.166755 7.746104 6.838447 37 H 5.965022 6.254797 4.239263 4.164929 4.216151 38 H 3.430933 2.193843 8.071135 9.023884 8.264843 39 O 4.460764 4.884875 2.873244 4.108102 3.261296 40 H 5.389401 5.788012 3.096099 4.246618 3.398522 41 O 4.504019 6.144840 2.782609 3.114540 4.057407 42 H 4.099710 6.027007 3.648330 3.960182 4.904106 16 17 18 19 20 16 C 0.000000 17 C 2.403586 0.000000 18 C 1.388463 1.388647 0.000000 19 H 2.142854 3.858335 3.384852 0.000000 20 H 3.856482 2.138730 3.381597 4.283878 0.000000 21 H 1.082980 3.385296 2.145485 2.466697 4.939461 22 H 3.386046 1.082844 2.146967 4.941178 2.459545 23 H 2.146946 2.145972 1.082936 4.279205 4.274391 24 H 8.566650 7.630390 8.613369 7.764071 5.763531 25 H 8.322814 7.185731 8.184887 7.888678 5.543000 26 C 8.759682 8.515149 9.160500 7.538023 7.016452 27 C 8.954329 8.370911 9.138752 8.066688 6.853392 28 H 6.453395 5.944817 6.150260 7.080047 6.221508 29 H 7.849103 6.928729 7.720151 7.604333 5.784461 30 H 3.783767 3.821113 4.118614 3.384155 3.448745 31 H 9.290683 9.250067 9.783546 7.981818 7.892239 32 H 9.349076 9.032606 9.747209 8.046862 7.371999 33 H 8.806528 8.308143 8.984287 8.030764 7.012447 34 H 6.941919 7.140326 7.530869 5.616069 6.037905 35 H 7.289213 7.332078 7.871041 5.789114 5.883509 36 H 7.999611 7.123712 7.703205 8.239287 6.640382 37 H 4.082239 4.137459 4.066552 4.652276 4.725526 38 H 10.015992 9.336565 10.157753 9.138364 7.744785 39 O 5.260432 4.627185 5.472758 4.397424 2.868168 40 H 5.317106 4.665120 5.491054 4.560696 3.045224 41 O 4.491089 5.191287 5.367472 2.678666 4.393107 42 H 5.338530 6.073564 6.254501 3.409164 5.158814 21 22 23 24 25 21 H 0.000000 22 H 4.281135 0.000000 23 H 2.472840 2.473401 0.000000 24 H 9.488302 7.935179 9.561505 0.000000 25 H 9.243795 7.347506 9.019688 1.746015 0.000000 26 C 9.477349 9.068278 10.127822 2.655858 3.426429 27 C 9.739967 8.763492 10.038245 2.136825 2.222320 28 H 6.914712 6.044705 6.401285 7.356274 5.994717 29 H 8.652417 7.112129 8.440867 3.452706 1.964441 30 H 4.511148 4.563753 5.004488 5.327946 4.941018 31 H 9.921275 9.849911 10.729922 3.709626 4.314227 32 H 10.102299 9.572517 10.749780 2.554687 3.786108 33 H 9.533275 8.696159 9.821926 3.057776 2.577284 34 H 7.539807 7.859612 8.485166 3.906044 4.282286 35 H 7.981167 8.047959 8.909625 3.353224 4.388027 36 H 8.655991 7.160644 8.160533 5.851579 4.268069 37 H 4.518810 4.604212 4.491306 7.124481 6.224596 38 H 10.817089 9.670482 11.047816 2.491705 2.636854 39 O 6.204210 5.227542 6.522518 4.661495 5.339976 40 H 6.242271 5.231548 6.504765 5.500468 6.193777 41 O 5.077190 6.151370 6.415644 6.169109 6.847097 42 H 5.864821 7.022597 7.300697 6.005859 6.844788 26 27 28 29 30 26 C 0.000000 27 C 1.533968 0.000000 28 H 7.371561 6.640539 0.000000 29 H 3.926571 2.717556 4.254561 0.000000 30 H 5.234319 5.277881 4.263092 4.286422 0.000000 31 H 1.090225 2.188168 7.656654 4.482522 5.748548 32 H 1.092073 2.147862 8.347413 4.709743 5.991713 33 H 2.161601 1.093766 5.843122 2.199559 5.035711 34 H 2.194722 3.063287 6.309746 4.113834 3.549650 35 H 2.198761 3.373524 7.633074 4.951100 4.322199 36 H 6.075253 4.969287 2.479282 2.417226 4.919654 37 H 7.013019 6.734281 2.483863 4.922247 2.429762 38 H 2.178258 1.091166 7.420851 3.338512 6.350018 39 O 5.662301 6.016570 7.913445 6.181684 4.109820 40 H 6.582950 6.951452 8.613192 7.071416 4.822049 41 O 5.971836 6.782552 8.135879 7.154644 3.874220 42 H 5.504706 6.492444 8.495283 7.206885 4.275682 31 32 33 34 35 31 H 0.000000 32 H 1.756907 0.000000 33 H 2.441323 3.040021 0.000000 34 H 2.393337 3.021771 3.062224 0.000000 35 H 2.779148 2.361601 3.895100 1.745177 0.000000 36 H 6.399134 6.982093 4.152341 5.761908 6.961043 37 H 7.368135 7.922394 6.161249 5.402704 6.550828 38 H 2.620424 2.410929 1.759488 4.055123 4.205194 39 O 6.561847 5.685415 6.525902 4.943363 4.029802 40 H 7.478618 6.546155 7.478905 5.856020 4.887328 41 O 6.518842 6.178262 7.078743 4.470315 3.880535 42 H 5.967139 5.648363 6.835484 4.073266 3.337126 36 37 38 39 40 36 H 0.000000 37 H 4.279450 0.000000 38 H 5.508332 7.727047 0.000000 39 O 7.828406 6.319951 6.850606 0.000000 40 H 8.645018 6.922663 7.757697 0.959747 0.000000 41 O 8.533421 6.068728 7.754225 2.724096 2.997962 42 H 8.725665 6.538038 7.425472 3.178164 3.552109 41 42 41 O 0.000000 42 H 0.959726 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3769737 0.2116434 0.1539599 Leave Link 202 at Fri Mar 2 23:03:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6056112410 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031458368 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6024654042 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3501 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20663 GePol: Number of points with low weight = 235 GePol: Fraction of low-weight points (<1% of avg) = 6.71% GePol: Cavity surface area = 388.945 Ang**2 GePol: Cavity volume = 490.134 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150924522 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5873729520 Hartrees. Leave Link 301 at Fri Mar 2 23:03:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 23:03:44 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:03:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 0.000034 -0.000024 Rot= 1.000000 0.000063 -0.000034 -0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45977971185 Leave Link 401 at Fri Mar 2 23:03:53 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2364 704. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 1743 1207. E= -1479.00385506227 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00385506227 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.47D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=5.66D-04 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00389759261 Delta-E= -0.000042530336 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00389759261 IErMin= 2 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 3.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.968D-01 0.110D+01 Coeff: -0.968D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=1.32D-04 DE=-4.25D-05 OVMax= 3.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.11D+00 E= -1479.00390006681 Delta-E= -0.000002474208 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00390006681 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.145D+00 0.881D+00 Coeff: -0.264D-01 0.145D+00 0.881D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=5.72D-05 DE=-2.47D-06 OVMax= 9.48D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00390017873 Delta-E= -0.000000111914 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00390017873 IErMin= 4 ErrMin= 5.45D-06 ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.112D+00 0.512D+00 0.598D+00 Coeff: 0.192D-02-0.112D+00 0.512D+00 0.598D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=3.46D-05 DE=-1.12D-07 OVMax= 4.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.13D+00 1.12D+00 7.12D-01 E= -1479.00390025537 Delta-E= -0.000000076641 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00390025537 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 9.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.519D-01 0.115D+00 0.211D+00 0.723D+00 Coeff: 0.260D-02-0.519D-01 0.115D+00 0.211D+00 0.723D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=7.33D-06 DE=-7.66D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.09D-08 CP: 1.00D+00 1.13D+00 1.15D+00 7.58D-01 8.13D-01 E= -1479.00390025824 Delta-E= -0.000000002875 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00390025824 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-03-0.658D-02-0.105D-01 0.126D-01 0.233D+00 0.771D+00 Coeff: 0.683D-03-0.658D-02-0.105D-01 0.126D-01 0.233D+00 0.771D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.64D-06 DE=-2.88D-09 OVMax= 3.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.13D+00 1.15D+00 7.63D-01 8.94D-01 CP: 9.59D-01 E= -1479.00390025835 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00390025835 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04 0.393D-02-0.195D-01-0.212D-01 0.113D-01 0.331D+00 Coeff-Com: 0.695D+00 Coeff: -0.321D-04 0.393D-02-0.195D-01-0.212D-01 0.113D-01 0.331D+00 Coeff: 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=5.23D-07 DE=-1.10D-10 OVMax= 1.06D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00390026 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473734287898D+03 PE=-7.572588736327D+03 EE= 2.573263175219D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 23:18:08 2018, MaxMem= 3087007744 cpu: 10201.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 23:18:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62488510D+02 Leave Link 801 at Fri Mar 2 23:18:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 23:18:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 23:18:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 23:18:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 23:18:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96436. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 23:18:31 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 23:18:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:23:16 2018, MaxMem= 3087007744 cpu: 3415.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.58351961D-01-1.88402237D-01 1.05185621D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000233340 -0.000054561 0.000080947 2 6 -0.000007037 -0.000006740 0.000036449 3 6 0.000021435 0.000259624 -0.000038784 4 6 0.000081792 -0.000295434 0.000044487 5 6 0.000095315 0.000231360 -0.000022602 6 6 0.000160254 -0.000352172 0.000060460 7 6 0.000191972 -0.000089290 -0.000020686 8 8 -0.000145202 -0.000173110 0.000129604 9 14 0.000007502 -0.000049362 0.000014223 10 1 -0.000017024 -0.000010644 0.000008370 11 6 -0.000033937 -0.000054667 0.000087517 12 6 -0.000153076 0.000084367 -0.000083373 13 6 -0.000014785 0.000031595 -0.000032216 14 6 -0.000080387 0.000100758 -0.000072537 15 6 0.000050267 -0.000005502 -0.000016069 16 6 -0.000088708 0.000120989 -0.000081081 17 6 0.000040698 0.000014821 -0.000025072 18 6 -0.000019871 0.000082359 -0.000061422 19 1 -0.000009376 0.000011878 -0.000007445 20 1 0.000005727 -0.000007942 0.000003009 21 1 -0.000008672 0.000016713 -0.000011173 22 1 0.000006035 -0.000002965 -0.000001120 23 1 -0.000001964 0.000008172 -0.000006970 24 1 -0.000021451 0.000000628 -0.000013738 25 1 -0.000016437 0.000017044 -0.000014388 26 6 -0.000025339 -0.000021583 0.000104052 27 6 -0.000060058 0.000124796 0.000004528 28 1 0.000022663 -0.000010372 -0.000001471 29 1 -0.000024832 0.000038760 0.000004157 30 1 0.000011998 -0.000040201 0.000007097 31 1 0.000003925 -0.000001846 0.000017253 32 1 -0.000003919 -0.000009367 0.000003972 33 1 -0.000000018 0.000018644 0.000005721 34 1 -0.000005252 -0.000010617 0.000013336 35 1 -0.000005988 -0.000008688 0.000003125 36 1 -0.000002722 0.000036337 -0.000007864 37 1 0.000033000 -0.000045791 -0.000002200 38 1 -0.000006567 0.000013021 -0.000002506 39 8 0.000324124 -0.000152589 0.000044207 40 1 -0.000030302 0.000057950 -0.000033071 41 8 -0.000046480 0.000148559 -0.000086213 42 1 0.000006042 -0.000014931 -0.000030515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352172 RMS 0.000084280 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:23:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 300 Point Number: 148 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.471070 -0.257339 -1.156466 2 6 1.620239 -0.440556 0.677322 3 6 2.868308 -0.428984 1.307798 4 6 0.493459 -0.595526 1.489219 5 6 2.982988 -0.554411 2.684908 6 6 0.605467 -0.704619 2.867940 7 6 1.850749 -0.683931 3.474350 8 8 -0.307865 -0.469900 -1.110929 9 14 -1.652246 0.376017 -1.342950 10 1 1.181185 1.045109 -1.591496 11 6 1.509297 -1.841334 -2.128353 12 6 3.298611 -0.006856 -1.594616 13 6 -2.417646 0.961089 0.249194 14 6 -3.410015 0.223718 0.900313 15 6 -1.923027 2.103337 0.885265 16 6 -3.887659 0.609947 2.146153 17 6 -2.397279 2.495604 2.129191 18 6 -3.379589 1.745675 2.762446 19 1 -3.812508 -0.662855 0.423901 20 1 -1.147952 2.691452 0.404374 21 1 -4.656763 0.026331 2.636784 22 1 -1.998734 3.382231 2.606272 23 1 -3.749194 2.047791 3.734489 24 1 3.256095 0.474107 -2.579926 25 1 3.838563 0.683331 -0.947282 26 6 2.917664 -2.159742 -2.623378 27 6 3.919652 -1.383824 -1.759069 28 1 1.940075 -0.770702 4.549823 29 1 3.777693 -0.322876 0.738799 30 1 -0.486441 -0.631604 1.047448 31 1 3.110714 -3.232583 -2.605112 32 1 3.022689 -1.829674 -3.659065 33 1 4.031528 -1.882011 -0.791796 34 1 1.123156 -2.591686 -1.435956 35 1 0.777789 -1.757475 -2.929428 36 1 3.965831 -0.544025 3.138524 37 1 -0.293137 -0.807704 3.463098 38 1 4.904921 -1.360477 -2.227410 39 8 -1.239228 1.669059 -2.273829 40 1 -1.937477 2.284312 -2.508404 41 8 -2.804856 -0.549455 -2.055419 42 1 -2.505651 -1.218078 -2.675494 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.49515 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. Point Number149 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:23:16 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.469441 -0.257778 -1.155889 2 6 0 1.620303 -0.440673 0.677701 3 6 0 2.868739 -0.424291 1.307261 4 6 0 0.494663 -0.600899 1.490205 5 6 0 2.984999 -0.550226 2.684179 6 6 0 0.608266 -0.710927 2.868742 7 6 0 1.853916 -0.685533 3.474252 8 8 0 -0.309612 -0.472374 -1.109209 9 14 0 -1.652338 0.375686 -1.342889 10 1 0 1.177537 1.044304 -1.590549 11 6 0 1.508599 -1.842380 -2.126776 12 6 0 3.295932 -0.005249 -1.596219 13 6 0 -2.417918 0.961714 0.248596 14 6 0 -3.411556 0.225510 0.899070 15 6 0 -1.922068 2.103202 0.885039 16 6 0 -3.889317 0.612181 2.144709 17 6 0 -2.396460 2.495917 2.128765 18 6 0 -3.380073 1.747175 2.761395 19 1 0 -3.814947 -0.660467 0.422300 20 1 0 -1.145964 2.690341 0.404606 21 1 0 -4.659430 0.029510 2.634879 22 1 0 -1.997034 3.381969 2.606179 23 1 0 -3.749806 2.049656 3.733278 24 1 0 3.251523 0.473996 -2.582310 25 1 0 3.835455 0.686960 -0.950686 26 6 0 2.917255 -2.160208 -2.621466 27 6 0 3.918699 -1.381587 -1.758884 28 1 0 1.944389 -0.772975 4.549571 29 1 0 3.777199 -0.314028 0.737608 30 1 0 -0.485405 -0.640330 1.048896 31 1 0 3.111503 -3.232803 -2.601190 32 1 0 3.021732 -1.832016 -3.657813 33 1 0 4.031695 -1.877955 -0.790793 34 1 0 1.122602 -2.592586 -1.434096 35 1 0 0.777181 -1.759271 -2.928072 36 1 0 3.968094 -0.535999 3.137094 37 1 0 -0.289381 -0.818341 3.464551 38 1 0 4.903693 -1.357732 -2.227774 39 8 0 -1.235539 1.667747 -2.273495 40 1 0 -1.931959 2.284732 -2.509868 41 8 0 -2.805543 -0.547824 -2.056891 42 1 0 -2.506423 -1.216438 -2.677134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848855 0.000000 3 C 2.837759 1.398287 0.000000 4 C 2.840728 1.397462 2.387655 0.000000 5 C 4.138667 2.429063 1.387544 2.762230 0.000000 6 C 4.140606 2.428562 2.762268 1.387579 2.389299 7 C 4.665727 2.816954 2.407065 2.406486 1.386316 8 O 1.792557 2.630328 3.992939 2.724028 5.024969 9 Si 3.190886 3.931846 5.301265 3.686429 6.211239 10 H 1.403408 2.747027 3.662546 3.558659 4.907417 11 C 1.858795 3.137252 3.956459 3.956247 5.195643 12 C 1.895714 2.857978 2.964504 4.210453 4.326139 13 C 4.309443 4.296284 5.566914 3.530790 6.116333 14 C 5.317947 5.080592 6.327004 4.036204 6.686128 15 C 4.608899 4.366083 5.433077 3.676816 5.861475 16 C 6.353508 5.797976 6.888172 4.595565 6.992742 17 C 5.772087 5.183005 6.076579 4.284463 6.208669 18 C 6.548491 5.842279 6.773287 4.705630 6.767433 19 H 5.529701 5.445685 6.746155 4.440350 7.167114 20 H 4.238737 4.186892 5.160771 3.834376 5.723860 21 H 7.212179 6.594443 7.657796 5.317177 7.666539 22 H 6.278325 5.605064 6.312729 4.828787 6.347352 23 H 7.514569 6.661559 7.470684 5.483825 7.295039 24 H 2.397078 3.758347 4.010263 5.033990 5.371775 25 H 2.555907 2.971548 2.695875 4.333292 3.932702 26 C 2.804161 3.939973 4.295423 5.020581 5.544953 27 C 2.761415 3.479208 3.379361 4.784357 4.615601 28 H 5.748329 3.899594 3.389480 3.389843 2.147598 29 H 2.985674 2.161441 1.077944 3.379903 2.114830 30 H 2.971337 2.147477 3.371011 1.075566 3.837444 31 H 3.692700 4.557498 4.818990 5.523973 5.928520 32 H 3.338781 4.764087 5.163048 5.865477 6.470332 33 H 3.053427 3.168132 2.804895 4.398229 3.864436 34 H 2.376768 3.055835 3.907114 3.593419 4.959834 35 H 2.423703 3.930796 4.908649 4.576332 6.150904 36 H 4.974975 3.401444 2.137603 3.844630 1.082502 37 H 4.975556 3.399420 3.844853 2.135427 3.376748 38 H 3.762037 4.479222 4.184355 5.816847 5.334861 39 O 3.503370 4.616365 5.834684 4.722900 6.878289 40 H 4.457257 5.496090 6.704923 5.496903 7.693607 41 O 4.378518 5.203614 6.597747 4.845211 7.483858 42 H 4.363566 5.374626 6.737602 5.172245 7.703456 6 7 8 9 10 6 C 0.000000 7 C 1.385255 0.000000 8 O 4.089438 5.072909 0.000000 9 Si 4.901927 6.051847 1.605218 0.000000 10 H 4.825990 5.394630 2.177983 2.918318 0.000000 11 C 5.200575 5.729664 2.493642 3.940281 2.954672 12 C 5.259030 5.315249 3.668151 4.969373 2.364147 13 C 4.338280 5.600611 2.888806 1.860744 4.039378 14 C 4.573346 5.931843 3.760623 2.853731 5.284733 15 C 4.272820 5.360888 3.634643 2.832089 4.105771 16 C 4.743742 6.036263 4.957674 4.150102 6.309667 17 C 4.456432 5.477012 4.863143 4.135394 5.358539 18 C 4.686217 5.815571 5.416244 4.659527 6.340761 19 H 5.054942 6.438249 3.829918 2.977647 5.646477 20 H 4.551693 5.460635 3.604703 2.944110 3.476886 21 H 5.324618 6.606021 5.761164 4.998508 7.276966 22 H 4.858839 5.668151 5.613151 4.975107 5.758047 23 H 5.230777 6.240998 6.453314 5.741866 7.323427 24 H 6.172910 6.322955 3.968289 5.059020 2.368598 25 H 5.192000 5.038880 4.307060 5.510589 2.757108 26 C 6.129782 6.361065 3.943142 5.380213 3.789235 27 C 5.729195 5.668645 4.373483 5.856408 3.664321 28 H 2.148084 1.082655 6.098580 6.998354 6.449158 29 H 3.839453 3.365450 4.487520 5.855259 3.744813 30 H 2.124368 3.369988 2.171757 2.848624 3.545425 31 H 6.522745 6.706796 4.642198 6.107266 4.801589 32 H 7.048232 7.317416 4.409293 5.663899 3.993476 33 H 5.145291 4.935099 4.574275 6.139377 4.162382 34 H 4.724362 5.316348 2.579164 4.064388 3.640668 35 H 5.893268 6.580428 2.479009 3.601862 3.131978 36 H 3.375064 2.146109 6.027761 7.245045 5.712720 37 H 1.082726 2.147429 4.586871 5.137591 5.583487 38 H 6.696531 6.501238 5.404960 6.838809 4.478847 39 O 5.958212 6.936804 2.606342 1.645955 2.584189 40 H 6.660041 7.678868 3.492204 2.254880 3.471711 41 O 5.995211 7.233469 2.670855 1.640900 4.314775 42 H 6.380718 7.558702 2.799643 2.246003 4.456813 11 12 13 14 15 11 C 0.000000 12 C 2.617461 0.000000 13 C 5.377999 6.081648 0.000000 14 C 6.135131 7.160315 1.397293 0.000000 15 C 6.033914 6.150588 1.397828 2.396769 0.000000 16 C 7.308074 8.124258 2.425372 1.389024 2.771278 17 C 7.223568 7.248080 2.426782 2.774404 1.387850 18 C 7.789623 8.162648 2.803007 2.405142 2.402758 19 H 6.019538 7.420804 2.147868 1.083969 3.381566 20 H 5.830965 5.567759 2.151827 3.384198 1.085304 21 H 8.013857 9.010615 3.404075 2.146774 3.854257 22 H 7.873001 7.559688 3.404845 3.857244 2.145504 23 H 8.782881 9.070204 3.885943 3.387427 3.384666 24 H 2.934432 1.097280 6.355663 7.521860 6.437613 25 H 3.632494 1.089473 6.373260 7.493578 6.206826 26 C 1.526449 2.416273 6.815257 7.624938 7.341068 27 C 2.481181 1.519409 7.047961 7.961163 7.297166 28 H 6.775481 6.339306 6.366887 6.558146 6.053980 29 H 3.960695 2.402855 6.343984 7.210782 6.192446 30 H 3.937749 4.658162 2.634697 3.055239 3.101260 31 H 2.174315 3.385422 7.502650 8.170805 8.121797 32 H 2.152616 2.768111 7.256360 8.147748 7.782327 33 H 2.855194 2.167276 7.123311 7.917209 7.355632 34 H 1.091607 3.382892 5.291482 5.826141 6.057956 35 H 1.088097 3.345823 5.263425 6.010981 6.061721 36 H 5.955172 4.810171 7.167127 7.749057 6.836018 37 H 5.961906 6.255156 4.247544 4.173644 4.225514 38 H 3.430999 2.193847 8.069587 9.023701 8.261881 39 O 4.457893 4.877689 2.873577 4.108560 3.261484 40 H 5.386767 5.780105 3.097686 4.248583 3.399771 41 O 4.504729 6.142850 2.782846 3.114965 4.057515 42 H 4.100622 6.025171 3.648572 3.960772 4.904137 16 17 18 19 20 16 C 0.000000 17 C 2.403609 0.000000 18 C 1.388468 1.388643 0.000000 19 H 2.142862 3.858353 3.384852 0.000000 20 H 3.856513 2.138754 3.381606 4.283888 0.000000 21 H 1.082980 3.385313 2.145491 2.466724 4.939492 22 H 3.386062 1.082845 2.146961 4.941197 2.459592 23 H 2.146940 2.145962 1.082938 4.279204 4.274404 24 H 8.564776 7.627720 8.611285 7.762067 5.759491 25 H 8.322209 7.182765 8.183363 7.888555 5.537588 26 C 8.759679 8.513505 9.159649 7.538984 7.013892 27 C 8.954231 8.368398 9.137513 8.067643 6.849240 28 H 6.460197 5.948859 6.156186 7.086394 6.222987 29 H 7.849412 6.924246 7.718213 7.606585 5.777080 30 H 3.788958 3.828092 4.124552 3.388049 3.456127 31 H 9.290799 9.248155 9.782538 7.983365 7.889516 32 H 9.349116 9.031739 9.746792 8.047362 7.370526 33 H 8.806837 8.305164 8.982979 8.032662 7.007600 34 H 6.942457 7.139373 7.530588 5.617711 6.036268 35 H 7.289245 7.331454 7.870702 5.789646 5.882540 36 H 8.002628 7.121573 7.703868 8.243866 6.635461 37 H 4.092422 4.148302 4.077827 4.659382 4.733693 38 H 10.015797 9.333932 10.156428 9.139133 7.740456 39 O 5.260920 4.627472 5.473157 4.397867 2.868091 40 H 5.319188 4.666613 5.492924 4.562614 3.045729 41 O 4.491506 5.191477 5.367773 2.679174 4.393050 42 H 5.339140 6.073742 6.254907 3.409960 5.158575 21 22 23 24 25 21 H 0.000000 22 H 4.281140 0.000000 23 H 2.472830 2.473382 0.000000 24 H 9.486823 7.932469 9.559705 0.000000 25 H 9.244003 7.343860 9.018461 1.746004 0.000000 26 C 9.477879 9.066103 10.126966 2.655616 3.426509 27 C 9.740670 8.760201 10.037093 2.136899 2.222386 28 H 6.922460 6.047738 6.407608 7.357124 5.996696 29 H 8.654154 7.105893 8.439008 3.452416 1.963595 30 H 4.515143 4.570452 5.009815 5.328415 4.942657 31 H 9.922022 9.847286 10.728813 3.709490 4.314257 32 H 10.102649 9.571377 10.749388 2.554839 3.786281 33 H 9.534638 8.692053 9.820647 3.057757 2.577376 34 H 7.540812 7.858197 8.484841 3.905717 4.283536 35 H 7.981410 8.047145 8.909272 3.351030 4.387157 36 H 8.660612 7.156472 8.161313 5.851935 4.268860 37 H 4.528194 4.614703 4.502462 7.125494 6.226919 38 H 10.817725 9.667052 11.046605 2.492105 2.636826 39 O 6.204755 5.227777 6.522938 4.653400 5.331674 40 H 6.244481 5.232791 6.506666 5.491129 6.184415 41 O 5.077689 6.151519 6.415965 6.165082 6.844797 42 H 5.865604 7.022693 7.301148 6.001708 6.842731 26 27 28 29 30 26 C 0.000000 27 C 1.534011 0.000000 28 H 7.368492 6.638142 0.000000 29 H 3.928266 2.718856 4.254514 0.000000 30 H 5.230649 5.275341 4.263358 4.286394 0.000000 31 H 1.090231 2.188160 7.651555 4.484415 5.742978 32 H 1.092081 2.147875 8.345262 4.711131 5.989428 33 H 2.161715 1.093779 5.839291 2.201510 5.031935 34 H 2.194898 3.064338 6.307979 4.117647 3.544325 35 H 2.198789 3.373245 7.632189 4.952379 4.320003 36 H 6.074812 4.968708 2.479240 2.417280 4.919869 37 H 7.008761 6.731230 2.483758 4.922156 2.430124 38 H 2.178279 1.091165 7.418345 3.339431 6.347725 39 O 5.658623 6.010775 7.913488 6.174278 4.114389 40 H 6.579120 6.945219 8.614600 7.063579 4.828385 41 O 5.972348 6.782286 8.139896 7.155165 3.877823 42 H 5.505459 6.492507 8.498921 7.208240 4.277817 31 32 33 34 35 31 H 0.000000 32 H 1.756905 0.000000 33 H 2.441291 3.040056 0.000000 34 H 2.393264 3.021602 3.063880 0.000000 35 H 2.779786 2.361319 3.895371 1.745192 0.000000 36 H 6.398000 6.981835 4.151287 5.763867 6.961649 37 H 7.361308 7.919538 6.156495 5.397999 6.548934 38 H 2.620549 2.410754 1.759525 4.056038 4.204730 39 O 6.558929 5.682344 6.520288 4.941240 4.027898 40 H 7.475831 6.542511 7.473176 5.854559 4.885519 41 O 6.520492 6.178126 7.079554 4.472052 3.881040 42 H 5.969304 5.648112 6.836876 4.075383 3.337618 36 37 38 39 40 36 H 0.000000 37 H 4.279373 0.000000 38 H 5.507486 7.724088 0.000000 39 O 7.823603 6.324636 6.844397 0.000000 40 H 8.640331 6.929705 7.750694 0.959971 0.000000 41 O 8.535794 6.073762 7.753546 2.724075 2.998618 42 H 8.728552 6.541717 7.425073 3.177514 3.551926 41 42 41 O 0.000000 42 H 0.959801 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3768662 0.2116674 0.1539817 Leave Link 202 at Fri Mar 2 23:23:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6122004807 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031468541 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6090536266 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 241 GePol: Fraction of low-weight points (<1% of avg) = 6.88% GePol: Cavity surface area = 388.954 Ang**2 GePol: Cavity volume = 490.111 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150949046 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5939587220 Hartrees. Leave Link 301 at Fri Mar 2 23:23:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44584 LenP2D= 96435. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.04D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 23:23:20 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:23:21 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000042 -0.000021 Rot= 1.000000 0.000063 -0.000034 -0.000015 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45981215476 Leave Link 401 at Fri Mar 2 23:23:29 2018, MaxMem= 3087007744 cpu: 98.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2190 64. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 4.89D-14 for 1491 1453. E= -1479.00388298312 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00388298312 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 3.56D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=6.21D-04 OVMax= 1.22D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00392697639 Delta-E= -0.000043993263 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00392697639 IErMin= 2 ErrMin= 5.93D-05 ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 3.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-01 0.110D+01 Coeff: -0.979D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.34D-04 DE=-4.40D-05 OVMax= 3.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.11D+00 E= -1479.00392954396 Delta-E= -0.000002567578 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00392954396 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.131D+00 0.894D+00 Coeff: -0.256D-01 0.131D+00 0.894D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.68D-07 MaxDP=5.30D-05 DE=-2.57D-06 OVMax= 9.42D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 1.00D+00 1.13D+00 1.04D+00 E= -1479.00392967044 Delta-E= -0.000000126473 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00392967044 IErMin= 4 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.109D+00 0.473D+00 0.634D+00 Coeff: 0.234D-02-0.109D+00 0.473D+00 0.634D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=2.83D-05 DE=-1.26D-07 OVMax= 3.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.13D+00 1.13D+00 7.70D-01 E= -1479.00392972897 Delta-E= -0.000000058536 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00392972897 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 7.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.476D-01 0.100D+00 0.214D+00 0.730D+00 Coeff: 0.247D-02-0.476D-01 0.100D+00 0.214D+00 0.730D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=6.46D-06 DE=-5.85D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 1.00D+00 1.13D+00 1.16D+00 8.07D-01 8.50D-01 E= -1479.00392973099 Delta-E= -0.000000002017 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00392973099 IErMin= 6 ErrMin= 5.07D-07 ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03-0.892D-02-0.587D-02 0.257D-01 0.307D+00 0.681D+00 Coeff: 0.807D-03-0.892D-02-0.587D-02 0.257D-01 0.307D+00 0.681D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.97D-06 DE=-2.02D-09 OVMax= 4.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 1.13D+00 1.16D+00 8.19D-01 9.12D-01 CP: 8.50D-01 E= -1479.00392973132 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00392973132 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-05 0.359D-02-0.191D-01-0.221D-01 0.289D-01 0.317D+00 Coeff-Com: 0.692D+00 Coeff: -0.930D-05 0.359D-02-0.191D-01-0.221D-01 0.289D-01 0.317D+00 Coeff: 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=8.06D-07 DE=-3.29D-10 OVMax= 1.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.61D-09 CP: 1.00D+00 1.13D+00 1.16D+00 8.22D-01 9.30D-01 CP: 9.43D-01 8.42D-01 E= -1479.00392973141 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00392973141 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-04 0.233D-02-0.833D-02-0.119D-01-0.808D-02 0.946D-01 Coeff-Com: 0.301D+00 0.630D+00 Coeff: -0.636D-04 0.233D-02-0.833D-02-0.119D-01-0.808D-02 0.946D-01 Coeff: 0.301D+00 0.630D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.29D-07 DE=-9.28D-11 OVMax= 3.25D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00392973 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473734093257D+03 PE=-7.572605332296D+03 EE= 2.573273350586D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Fri Mar 2 23:39:29 2018, MaxMem= 3087007744 cpu: 11450.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 2 23:39:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62502054D+02 Leave Link 801 at Fri Mar 2 23:39:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Fri Mar 2 23:39:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 2 23:39:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Fri Mar 2 23:39:30 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Fri Mar 2 23:39:30 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44584 LenP2D= 96435. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Fri Mar 2 23:39:52 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 2 23:39:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Mar 2 23:44:37 2018, MaxMem= 3087007744 cpu: 3413.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.59784938D-01-1.86217331D-01 1.03872337D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000333301 -0.000065579 0.000059209 2 6 -0.000014134 -0.000009108 0.000026610 3 6 0.000027669 0.000250393 -0.000036345 4 6 0.000074558 -0.000285628 0.000039158 5 6 0.000090293 0.000221706 -0.000026143 6 6 0.000148102 -0.000336110 0.000043904 7 6 0.000175271 -0.000085740 -0.000016535 8 8 -0.000018705 -0.000177437 0.000125055 9 14 0.000007688 -0.000044117 -0.000002056 10 1 -0.000003004 0.000001552 0.000003174 11 6 -0.000047333 -0.000066651 0.000084917 12 6 -0.000139578 0.000082106 -0.000083027 13 6 -0.000023313 0.000036257 -0.000022240 14 6 -0.000083009 0.000101452 -0.000066129 15 6 0.000051250 -0.000008694 -0.000009560 16 6 -0.000090959 0.000122713 -0.000074382 17 6 0.000041737 0.000013512 -0.000018961 18 6 -0.000023052 0.000085445 -0.000056489 19 1 -0.000011009 0.000013681 -0.000005990 20 1 0.000002934 -0.000008891 0.000003697 21 1 -0.000008724 0.000017104 -0.000009478 22 1 0.000006535 -0.000003640 -0.000000438 23 1 -0.000000451 0.000007774 -0.000007471 24 1 -0.000016176 -0.000001657 -0.000005334 25 1 -0.000012096 0.000010770 -0.000016825 26 6 -0.000018792 -0.000028834 0.000103010 27 6 -0.000044127 0.000114658 0.000011659 28 1 0.000019474 -0.000010468 0.000000697 29 1 -0.000012307 0.000040405 0.000001921 30 1 0.000009964 -0.000037504 0.000002765 31 1 0.000001783 0.000003660 0.000015917 32 1 -0.000004403 -0.000011237 0.000011253 33 1 0.000002210 0.000018260 -0.000004217 34 1 0.000009041 0.000010961 -0.000002960 35 1 0.000011118 -0.000009816 0.000021535 36 1 0.000007468 0.000036596 -0.000002587 37 1 0.000023372 -0.000045355 -0.000000622 38 1 -0.000007163 0.000011199 -0.000001714 39 8 0.000135548 0.000033273 -0.000021996 40 1 0.000129754 -0.000127777 0.000045500 41 8 -0.000041454 0.000098004 -0.000126407 42 1 -0.000022679 0.000032762 0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336110 RMS 0.000079433 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Fri Mar 2 23:44:37 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 300 Point Number: 149 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.469441 -0.257778 -1.155889 2 6 1.620303 -0.440673 0.677701 3 6 2.868739 -0.424291 1.307261 4 6 0.494663 -0.600899 1.490205 5 6 2.984999 -0.550226 2.684179 6 6 0.608266 -0.710927 2.868742 7 6 1.853916 -0.685533 3.474252 8 8 -0.309612 -0.472374 -1.109209 9 14 -1.652338 0.375686 -1.342889 10 1 1.177537 1.044304 -1.590549 11 6 1.508599 -1.842380 -2.126776 12 6 3.295932 -0.005249 -1.596219 13 6 -2.417918 0.961714 0.248596 14 6 -3.411556 0.225510 0.899070 15 6 -1.922068 2.103202 0.885039 16 6 -3.889317 0.612181 2.144709 17 6 -2.396460 2.495917 2.128765 18 6 -3.380073 1.747175 2.761395 19 1 -3.814947 -0.660467 0.422300 20 1 -1.145964 2.690341 0.404606 21 1 -4.659430 0.029510 2.634879 22 1 -1.997034 3.381969 2.606179 23 1 -3.749806 2.049656 3.733278 24 1 3.251523 0.473996 -2.582310 25 1 3.835455 0.686960 -0.950686 26 6 2.917255 -2.160208 -2.621466 27 6 3.918699 -1.381587 -1.758884 28 1 1.944389 -0.772975 4.549571 29 1 3.777199 -0.314028 0.737608 30 1 -0.485405 -0.640330 1.048896 31 1 3.111503 -3.232803 -2.601190 32 1 3.021732 -1.832016 -3.657813 33 1 4.031695 -1.877955 -0.790793 34 1 1.122602 -2.592586 -1.434096 35 1 0.777181 -1.759271 -2.928072 36 1 3.968094 -0.535999 3.137094 37 1 -0.289381 -0.818341 3.464551 38 1 4.903693 -1.357732 -2.227774 39 8 -1.235539 1.667747 -2.273495 40 1 -1.931959 2.284732 -2.509868 41 8 -2.805543 -0.547824 -2.056891 42 1 -2.506423 -1.216438 -2.677134 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11147 NET REACTION COORDINATE UP TO THIS POINT = 16.60662 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. Point Number150 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Fri Mar 2 23:44:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.467210 -0.258195 -1.155492 2 6 0 1.620289 -0.440801 0.677994 3 6 0 2.869124 -0.419481 1.306702 4 6 0 0.495819 -0.606405 1.491126 5 6 0 2.986897 -0.545944 2.683453 6 6 0 0.610927 -0.717384 2.869474 7 6 0 1.856925 -0.687187 3.474136 8 8 0 -0.310289 -0.474449 -1.107581 9 14 0 -1.651971 0.375250 -1.342773 10 1 0 1.174709 1.043986 -1.589821 11 6 0 1.508030 -1.843660 -2.125060 12 6 0 3.293168 -0.003819 -1.597695 13 6 0 -2.418056 0.962202 0.248076 14 6 0 -3.413209 0.227398 0.897833 15 6 0 -1.921010 2.102969 0.884863 16 6 0 -3.891111 0.614602 2.143245 17 6 0 -2.395567 2.496220 2.128355 18 6 0 -3.380549 1.748772 2.760365 19 1 0 -3.817689 -0.657891 0.420709 20 1 0 -1.143879 2.689103 0.404876 21 1 0 -4.662350 0.033003 2.632923 22 1 0 -1.995165 3.381663 2.606083 23 1 0 -3.750321 2.051622 3.732114 24 1 0 3.247127 0.473882 -2.584452 25 1 0 3.832331 0.690248 -0.953876 26 6 0 2.916903 -2.160705 -2.619585 27 6 0 3.917841 -1.379402 -1.758776 28 1 0 1.948488 -0.775333 4.549311 29 1 0 3.776737 -0.304825 0.736497 30 1 0 -0.484422 -0.649274 1.050301 31 1 0 3.112390 -3.233022 -2.597522 32 1 0 3.020668 -1.834224 -3.656520 33 1 0 4.032255 -1.874113 -0.790031 34 1 0 1.122886 -2.593506 -1.431661 35 1 0 0.776507 -1.762104 -2.926335 36 1 0 3.970250 -0.527638 3.135747 37 1 0 -0.285832 -0.829288 3.465850 38 1 0 4.902454 -1.354885 -2.228433 39 8 0 -1.232387 1.666619 -2.273099 40 1 0 -1.928676 2.282187 -2.511676 41 8 0 -2.806040 -0.546075 -2.058118 42 1 0 -2.508316 -1.214552 -2.678952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848905 0.000000 3 C 2.837917 1.398326 0.000000 4 C 2.840675 1.397512 2.387787 0.000000 5 C 4.138809 2.429102 1.387554 2.762384 0.000000 6 C 4.140582 2.428557 2.762328 1.387592 2.389399 7 C 4.665765 2.816933 2.407070 2.406546 1.386350 8 O 1.791246 2.629932 3.992549 2.724059 5.024787 9 Si 3.188356 3.931555 5.300152 3.688852 6.211134 10 H 1.403522 2.747020 3.660959 3.560465 4.906401 11 C 1.858879 3.136515 3.957000 3.953754 5.195470 12 C 1.895884 2.858014 2.964474 4.210592 4.326191 13 C 4.307512 4.296682 5.566328 3.535020 6.117114 14 C 5.316994 5.082412 6.328770 4.040758 6.689383 15 C 4.606319 4.365130 5.430109 3.680941 5.859968 16 C 6.352561 5.799686 6.889840 4.600138 6.996119 17 C 5.769878 5.182348 6.073993 4.288642 6.207561 18 C 6.546955 5.842848 6.772951 4.709995 6.768752 19 H 5.529405 5.448388 6.749466 4.444637 7.171815 20 H 4.235457 4.184676 5.155654 3.837827 5.720206 21 H 7.211684 6.596801 7.660724 5.321583 7.671291 22 H 6.275830 5.603594 6.308596 4.832475 6.344527 23 H 7.513093 6.662077 7.470343 5.487881 7.296379 24 H 2.397076 3.758564 4.010244 5.034586 5.372019 25 H 2.556167 2.972441 2.696197 4.334934 3.933585 26 C 2.804412 3.938694 4.295332 5.017514 5.543876 27 C 2.761639 3.478156 3.379114 4.782220 4.614619 28 H 5.748377 3.899579 3.389501 3.389879 2.147636 29 H 2.985919 2.161523 1.077980 3.380065 2.114858 30 H 2.971082 2.147529 3.371174 1.075657 3.837697 31 H 3.692650 4.555422 4.818522 5.519294 5.926620 32 H 3.339497 4.763476 5.163142 5.863502 6.469626 33 H 3.053556 3.166553 2.804481 4.395126 3.862887 34 H 2.376658 3.054864 3.908243 3.589494 4.959960 35 H 2.423778 3.930521 4.909204 4.574755 6.150982 36 H 4.975193 3.401530 2.137659 3.844822 1.082538 37 H 4.975550 3.399464 3.844946 2.135460 3.376860 38 H 3.762291 4.478334 4.184088 5.814961 5.333888 39 O 3.498825 4.613885 5.830024 4.724693 6.874969 40 H 4.452507 5.493980 6.700589 5.499506 7.690939 41 O 4.377017 5.204785 6.598903 4.847994 7.486028 42 H 4.363525 5.377095 6.740506 5.175347 7.707125 6 7 8 9 10 6 C 0.000000 7 C 1.385294 0.000000 8 O 4.089575 5.072889 0.000000 9 Si 4.904853 6.053407 1.605433 0.000000 10 H 4.827586 5.395001 2.177939 2.915195 0.000000 11 C 5.197948 5.728015 2.493248 3.939688 2.955686 12 C 5.259201 5.315379 3.666961 4.966194 2.363435 13 C 4.343671 5.603875 2.888677 1.860699 4.036399 14 C 4.579700 5.937012 3.760636 2.853792 5.282445 15 C 4.278292 5.363031 3.634191 2.831918 4.102315 16 C 4.750784 6.042007 4.957438 4.150103 6.307352 17 C 4.462680 5.479862 4.862565 4.135236 5.355436 18 C 4.693156 5.820181 5.415738 4.659430 6.338077 19 H 5.060893 6.444030 3.830298 2.977849 5.644702 20 H 4.556067 5.461183 3.604228 2.943866 3.472907 21 H 5.331649 6.612659 5.761017 4.998567 7.274951 22 H 4.864492 5.669890 5.612460 4.974913 5.754863 23 H 5.237560 6.245706 6.452713 5.741757 7.320809 24 H 6.173652 6.323546 3.966824 5.054964 2.368380 25 H 5.193927 5.040520 4.305978 5.507090 2.755451 26 C 6.126212 6.358322 3.942637 5.379213 3.790211 27 C 5.726661 5.666561 4.372651 5.854457 3.664168 28 H 2.148087 1.082661 6.098609 7.000271 6.449620 29 H 3.839551 3.365493 4.487001 5.852926 3.741871 30 H 2.124575 3.370211 2.171944 2.853002 3.548252 31 H 6.517192 6.702425 4.641592 6.106812 4.802380 32 H 7.045763 7.315480 4.409235 5.662928 3.995360 33 H 5.141544 4.931934 4.573574 6.138043 4.161794 34 H 4.720349 5.314105 2.578647 4.064633 3.641297 35 H 5.891541 6.579421 2.479324 3.601868 3.133524 36 H 3.375197 2.146184 6.027576 7.244427 5.711046 37 H 1.082757 2.147480 4.587241 5.141993 5.585888 38 H 6.694196 6.499258 5.404087 6.836538 4.478670 39 O 5.960481 6.936495 2.606313 1.645962 2.578499 40 H 6.663617 7.679707 3.491375 2.253733 3.466116 41 O 5.998848 7.236643 2.671596 1.640864 4.312072 42 H 6.384503 7.562667 2.801478 2.246368 4.455544 11 12 13 14 15 11 C 0.000000 12 C 2.617221 0.000000 13 C 5.377620 6.079322 0.000000 14 C 6.135614 7.159372 1.397300 0.000000 15 C 6.032731 6.147301 1.397821 2.396788 0.000000 16 C 7.308366 8.123481 2.425362 1.389017 2.771292 17 C 7.222477 7.245367 2.426761 2.774407 1.387849 18 C 7.789169 8.161052 2.802977 2.405134 2.402752 19 H 6.020821 7.420651 2.147900 1.083969 3.381594 20 H 5.829163 5.563228 2.151813 3.384206 1.085298 21 H 8.014603 9.010535 3.404080 2.146784 3.854273 22 H 7.871473 7.556435 3.404824 3.857247 2.145496 23 H 8.782367 9.068762 3.885908 3.387416 3.384649 24 H 2.933684 1.097273 6.352636 7.519783 6.434261 25 H 3.632456 1.089462 6.370714 7.492723 6.203038 26 C 1.526432 2.416194 6.814531 7.625325 7.339311 27 C 2.481308 1.519339 7.046571 7.961386 7.294376 28 H 6.773666 6.339486 6.370742 6.564035 6.056882 29 H 3.962771 2.402685 6.341875 7.211422 6.187391 30 H 3.934380 4.658185 2.641847 3.060978 3.109019 31 H 2.174285 3.385275 7.502211 8.171624 8.120032 32 H 2.152564 2.768284 7.255728 8.147833 7.781120 33 H 2.855685 2.167157 7.122419 7.918343 7.352810 34 H 1.091515 3.382923 5.291772 5.827538 6.057101 35 H 1.088035 3.345210 5.263455 6.011330 6.061404 36 H 5.955714 4.810229 7.167198 7.752019 6.833266 37 H 5.958621 6.255408 4.255570 4.182317 4.234788 38 H 3.430991 2.193857 8.067952 9.023713 8.258876 39 O 4.455768 4.871056 2.873733 4.108789 3.261491 40 H 5.383590 5.773113 3.098078 4.248617 3.401273 41 O 4.505487 6.140552 2.782798 3.115214 4.057321 42 H 4.102878 6.024301 3.648821 3.961242 4.904248 16 17 18 19 20 16 C 0.000000 17 C 2.403614 0.000000 18 C 1.388471 1.388635 0.000000 19 H 2.142839 3.858355 3.384835 0.000000 20 H 3.856522 2.138763 3.381604 4.283909 0.000000 21 H 1.082983 3.385311 2.145487 2.466714 4.939503 22 H 3.386067 1.082845 2.146957 4.941199 2.459602 23 H 2.146940 2.145942 1.082933 4.279182 4.274393 24 H 8.563023 7.624985 8.609211 7.760383 5.755365 25 H 8.321625 7.179721 8.181791 7.888585 5.532115 26 C 8.759905 8.511888 9.158918 7.540330 7.011274 27 C 8.954416 8.365964 9.136444 8.069025 6.845081 28 H 6.466992 5.952722 6.161986 7.092810 6.224259 29 H 7.849852 6.919571 7.716220 7.609185 5.769406 30 H 3.794395 3.835206 4.130677 3.392216 3.463555 31 H 9.291292 9.246389 9.781793 7.985425 7.886810 32 H 9.349156 9.030677 9.746274 8.048024 7.368777 33 H 8.807811 8.302631 8.982219 8.035341 7.003078 34 H 6.943492 7.138525 7.530564 5.620246 6.034654 35 H 7.289446 7.331116 7.870573 5.790391 5.882014 36 H 8.005671 7.119142 7.704363 8.248660 6.630188 37 H 4.102699 4.159191 4.089177 4.666505 4.741822 38 H 10.015849 9.331330 10.155241 9.140276 7.736039 39 O 5.261145 4.627529 5.473309 4.398151 2.867901 40 H 5.319801 4.668371 5.494260 4.561942 3.047583 41 O 4.491770 5.191398 5.367883 2.679650 4.392664 42 H 5.339617 6.073940 6.255258 3.410605 5.158508 21 22 23 24 25 21 H 0.000000 22 H 4.281135 0.000000 23 H 2.472820 2.473364 0.000000 24 H 9.485526 7.929595 9.557853 0.000000 25 H 9.244279 7.340078 9.017120 1.745868 0.000000 26 C 9.478728 9.063877 10.126187 2.655435 3.426446 27 C 9.741745 8.756905 10.036061 2.136880 2.222302 28 H 6.930305 6.050550 6.413728 7.357824 5.998488 29 H 8.656139 7.099324 8.437012 3.451894 1.962300 30 H 4.519433 4.577254 5.015282 5.328918 4.944229 31 H 9.923258 9.844728 10.727933 3.709374 4.314155 32 H 10.103088 9.569966 10.748860 2.554989 3.786296 33 H 9.536763 8.688300 9.819861 3.057687 2.577355 34 H 7.542436 7.856734 8.484688 3.905150 4.283971 35 H 7.981787 8.046623 8.909075 3.349699 4.386648 36 H 8.665387 7.151878 8.161829 5.852062 4.269343 37 H 4.537754 4.625270 4.513670 7.126444 6.229144 38 H 10.818710 9.663570 11.045493 2.492237 2.636707 39 O 6.205030 5.227774 6.523097 4.646032 5.324005 40 H 6.244895 5.234952 6.508184 5.483083 6.176586 41 O 5.078099 6.151375 6.416111 6.161021 6.842209 42 H 5.866197 7.022828 7.301522 5.998739 6.841634 26 27 28 29 30 26 C 0.000000 27 C 1.534049 0.000000 28 H 7.365471 6.635904 0.000000 29 H 3.930254 2.720481 4.254577 0.000000 30 H 5.226998 5.272943 4.263568 4.286560 0.000000 31 H 1.090213 2.188185 7.646707 4.486801 5.737545 32 H 1.092058 2.147839 8.343050 4.712674 5.986980 33 H 2.161808 1.093754 5.835921 2.204142 5.028660 34 H 2.194761 3.064772 6.305506 4.120910 3.538872 35 H 2.198698 3.373075 7.631025 4.953926 4.317634 36 H 6.074562 4.968361 2.479322 2.417332 4.920161 37 H 7.004478 6.728314 2.483744 4.922286 2.430374 38 H 2.178246 1.091164 7.416172 3.340759 6.345582 39 O 5.655535 6.005633 7.913683 6.167300 4.119199 40 H 6.574996 6.939442 8.616169 7.056557 4.833944 41 O 5.972802 6.781934 8.143477 7.155490 3.881086 42 H 5.507425 6.493796 8.503164 7.210741 4.280538 31 32 33 34 35 31 H 0.000000 32 H 1.756850 0.000000 33 H 2.441272 3.040009 0.000000 34 H 2.392977 3.021271 3.064905 0.000000 35 H 2.779940 2.361066 3.895669 1.745066 0.000000 36 H 6.397297 6.981673 4.150732 5.765112 6.962237 37 H 7.354613 7.916501 6.152240 5.392825 6.546658 38 H 2.620678 2.410459 1.759501 4.056372 4.204323 39 O 6.556586 5.679634 6.515576 4.940040 4.027221 40 H 7.472432 6.538464 7.468037 5.852422 4.883262 41 O 6.522151 6.177762 7.080537 4.474470 3.881645 42 H 5.972703 5.648831 6.839744 4.079567 3.339322 36 37 38 39 40 36 H 0.000000 37 H 4.279509 0.000000 38 H 5.507066 7.721361 0.000000 39 O 7.819068 6.329380 6.838696 0.000000 40 H 8.636309 6.936211 7.744214 0.959511 0.000000 41 O 8.537839 6.078312 7.752681 2.723714 2.995756 42 H 8.732376 6.545719 7.425777 3.177083 3.548401 41 42 41 O 0.000000 42 H 0.959654 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3767821 0.2116951 0.1540071 Leave Link 202 at Fri Mar 2 23:44:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6625753925 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031478043 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6594275882 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3501 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.64D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.74% GePol: Cavity surface area = 388.965 Ang**2 GePol: Cavity volume = 490.085 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150975274 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6443300608 Hartrees. Leave Link 301 at Fri Mar 2 23:44:38 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96432. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Fri Mar 2 23:44:41 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 2 23:44:41 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000025 -0.000020 Rot= 1.000000 0.000068 -0.000036 -0.000016 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45983229016 Leave Link 401 at Fri Mar 2 23:44:50 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-14 for 1889 366. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 6.28D-14 for 1500 1450. E= -1479.00390918619 DIIS: error= 2.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00390918619 IErMin= 1 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.50D-04 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00395440071 Delta-E= -0.000045214521 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00395440071 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-01 0.109D+01 Coeff: -0.916D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.34D-04 DE=-4.52D-05 OVMax= 4.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.11D+00 E= -1479.00395702269 Delta-E= -0.000002621980 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00395702269 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.327D+00 0.715D+00 Coeff: -0.427D-01 0.327D+00 0.715D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=8.66D-05 DE=-2.62D-06 OVMax= 1.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.30D-07 CP: 1.00D+00 1.13D+00 9.28D-01 E= -1479.00395722867 Delta-E= -0.000000205986 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00395722867 IErMin= 4 ErrMin= 6.44D-06 ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-03-0.106D+00 0.400D+00 0.705D+00 Coeff: 0.740D-03-0.106D+00 0.400D+00 0.705D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=4.05D-05 DE=-2.06D-07 OVMax= 6.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.13D+00 1.07D+00 7.62D-01 E= -1479.00395733393 Delta-E= -0.000000105259 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00395733393 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.554D-01 0.876D-01 0.233D+00 0.732D+00 Coeff: 0.266D-02-0.554D-01 0.876D-01 0.233D+00 0.732D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.23D-05 DE=-1.05D-07 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.13D+00 1.09D+00 8.13D-01 8.21D-01 E= -1479.00395733720 Delta-E= -0.000000003271 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00395733720 IErMin= 6 ErrMin= 5.29D-07 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-03-0.107D-01-0.282D-02 0.234D-01 0.256D+00 0.733D+00 Coeff: 0.888D-03-0.107D-01-0.282D-02 0.234D-01 0.256D+00 0.733D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=3.25D-06 DE=-3.27D-09 OVMax= 3.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.13D+00 1.10D+00 8.17D-01 8.89D-01 CP: 9.36D-01 E= -1479.00395733740 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00395733740 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05 0.350D-02-0.142D-01-0.237D-01 0.809D-02 0.312D+00 Coeff-Com: 0.714D+00 Coeff: 0.255D-05 0.350D-02-0.142D-01-0.237D-01 0.809D-02 0.312D+00 Coeff: 0.714D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.20D-06 DE=-1.96D-10 OVMax= 1.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.42D-09 CP: 1.00D+00 1.13D+00 1.10D+00 8.19D-01 9.02D-01 CP: 1.01D+00 8.75D-01 E= -1479.00395733748 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00395733748 IErMin= 8 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-04 0.219D-02-0.548D-02-0.111D-01-0.140D-01 0.735D-01 Coeff-Com: 0.278D+00 0.677D+00 Coeff: -0.600D-04 0.219D-02-0.548D-02-0.111D-01-0.140D-01 0.735D-01 Coeff: 0.278D+00 0.677D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.75D-09 MaxDP=1.58D-07 DE=-7.91D-11 OVMax= 4.18D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00395734 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473735387556D+03 PE=-7.572704207313D+03 EE= 2.573320532358D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Sat Mar 3 00:00:47 2018, MaxMem= 3087007744 cpu: 11427.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 00:00:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62557685D+02 Leave Link 801 at Sat Mar 3 00:00:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96432. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Mar 3 00:00:54 2018, MaxMem= 3087007744 cpu: 72.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 00:00:55 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 353 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sat Mar 3 01:05:43 2018, MaxMem= 3087007744 cpu: 46520.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.02D-01 1.06D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.47D-02 3.73D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 4.16D-04 3.61D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 5.37D-06 1.80D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 5.20D-08 1.78D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 3.23D-10 1.04D-06. 107 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.41D-12 6.28D-08. 26 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 6.03D-15 4.99D-09. 23 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 8.38D-15 1.46D-08. 18 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 4.11D-14 1.68D-08. 2 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 1.08D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 914 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sat Mar 3 06:08:02 2018, MaxMem= 3087007744 cpu: 217417.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96432. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 353 Leave Link 701 at Sat Mar 3 06:10:25 2018, MaxMem= 3087007744 cpu: 1703.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 06:10:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:06:56 2018, MaxMem= 3087007744 cpu: 40658.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52623292D-01-1.86037828D-01 1.02167709D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000048922 -0.000035205 0.000068073 2 6 0.000002207 -0.000002109 0.000034100 3 6 0.000009625 0.000245183 -0.000040267 4 6 0.000084362 -0.000275492 0.000016974 5 6 0.000070409 0.000218088 -0.000010989 6 6 0.000142369 -0.000332212 0.000050942 7 6 0.000170701 -0.000079899 -0.000038054 8 8 -0.000258668 -0.000132449 0.000084364 9 14 -0.000008477 -0.000052526 0.000043900 10 1 -0.000027234 -0.000021574 0.000011872 11 6 0.000001058 -0.000045608 0.000088341 12 6 -0.000134303 0.000067462 -0.000076640 13 6 0.000001190 0.000011555 -0.000021351 14 6 -0.000074797 0.000096456 -0.000063561 15 6 0.000061499 -0.000016244 -0.000005262 16 6 -0.000092624 0.000124973 -0.000075385 17 6 0.000044092 0.000012769 -0.000017181 18 6 -0.000019463 0.000086568 -0.000057444 19 1 -0.000006185 0.000009724 -0.000007026 20 1 0.000008332 -0.000009354 0.000004869 21 1 -0.000007446 0.000017424 -0.000012298 22 1 0.000005161 -0.000003042 -0.000000806 23 1 -0.000004116 0.000009327 -0.000005746 24 1 -0.000021489 0.000003072 -0.000023492 25 1 -0.000016244 0.000021598 -0.000008265 26 6 -0.000013192 -0.000023221 0.000101358 27 6 -0.000055501 0.000113228 -0.000000094 28 1 0.000020446 -0.000008144 -0.000003456 29 1 -0.000042154 0.000029724 0.000010042 30 1 0.000013202 -0.000035195 0.000006508 31 1 0.000006853 -0.000008701 0.000016940 32 1 -0.000000871 -0.000007363 -0.000004130 33 1 -0.000001332 0.000015370 0.000016140 34 1 -0.000019433 -0.000033371 0.000030545 35 1 -0.000021255 -0.000007823 -0.000016893 36 1 -0.000019420 0.000029277 -0.000010948 37 1 0.000043650 -0.000037268 -0.000009747 38 1 -0.000004204 0.000011646 -0.000002316 39 8 0.000426436 -0.000306350 0.000113163 40 1 -0.000197960 0.000242791 -0.000107377 41 8 -0.000051647 0.000169354 -0.000002498 42 1 0.000035346 -0.000062439 -0.000076903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426436 RMS 0.000091922 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:06:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 300 Point Number: 150 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.467210 -0.258195 -1.155492 2 6 1.620289 -0.440801 0.677994 3 6 2.869124 -0.419481 1.306702 4 6 0.495819 -0.606405 1.491126 5 6 2.986897 -0.545944 2.683453 6 6 0.610927 -0.717384 2.869474 7 6 1.856925 -0.687187 3.474136 8 8 -0.310289 -0.474449 -1.107581 9 14 -1.651971 0.375250 -1.342773 10 1 1.174709 1.043986 -1.589821 11 6 1.508030 -1.843660 -2.125060 12 6 3.293168 -0.003819 -1.597695 13 6 -2.418056 0.962202 0.248076 14 6 -3.413209 0.227398 0.897833 15 6 -1.921010 2.102969 0.884863 16 6 -3.891111 0.614602 2.143245 17 6 -2.395567 2.496220 2.128355 18 6 -3.380549 1.748772 2.760365 19 1 -3.817689 -0.657891 0.420709 20 1 -1.143879 2.689103 0.404876 21 1 -4.662350 0.033003 2.632923 22 1 -1.995165 3.381663 2.606083 23 1 -3.750321 2.051622 3.732114 24 1 3.247127 0.473882 -2.584452 25 1 3.832331 0.690248 -0.953876 26 6 2.916903 -2.160705 -2.619585 27 6 3.917841 -1.379402 -1.758776 28 1 1.948488 -0.775333 4.549311 29 1 3.776737 -0.304825 0.736497 30 1 -0.484422 -0.649274 1.050301 31 1 3.112390 -3.233022 -2.597522 32 1 3.020668 -1.834224 -3.656520 33 1 4.032255 -1.874113 -0.790031 34 1 1.122886 -2.593506 -1.431661 35 1 0.776507 -1.762104 -2.926335 36 1 3.970250 -0.527638 3.135747 37 1 -0.285832 -0.829288 3.465850 38 1 4.902454 -1.354885 -2.228433 39 8 -1.232387 1.666619 -2.273099 40 1 -1.928676 2.282187 -2.511676 41 8 -2.806040 -0.546075 -2.058118 42 1 -2.508316 -1.214552 -2.678952 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11139 NET REACTION COORDINATE UP TO THIS POINT = 16.71801 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. Point Number151 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:06:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.465820 -0.258640 -1.155034 2 6 0 1.620387 -0.440891 0.678237 3 6 0 2.869459 -0.414611 1.306168 4 6 0 0.497055 -0.611950 1.491806 5 6 0 2.988689 -0.541604 2.682731 6 6 0 0.613641 -0.723881 2.869975 7 6 0 1.859884 -0.688810 3.473886 8 8 0 -0.312025 -0.476795 -1.106172 9 14 0 -1.652148 0.374929 -1.342631 10 1 0 1.171267 1.043135 -1.589011 11 6 0 1.507516 -1.844868 -2.123337 12 6 0 3.290680 -0.002287 -1.599372 13 6 0 -2.418210 0.962722 0.247690 14 6 0 -3.414848 0.229318 0.896687 15 6 0 -1.919774 2.102639 0.884872 16 6 0 -3.892981 0.617146 2.141796 17 6 0 -2.394580 2.496517 2.128059 18 6 0 -3.381127 1.750518 2.759314 19 1 0 -3.820308 -0.655323 0.419189 20 1 0 -1.141433 2.687601 0.405424 21 1 0 -4.665404 0.036676 2.630931 22 1 0 -1.993205 3.381329 2.606132 23 1 0 -3.751137 2.053880 3.730814 24 1 0 3.242820 0.473640 -2.586940 25 1 0 3.829364 0.693822 -0.957345 26 6 0 2.916674 -2.161325 -2.617549 27 6 0 3.917048 -1.377256 -1.758534 28 1 0 1.952496 -0.777611 4.548916 29 1 0 3.776116 -0.295715 0.735397 30 1 0 -0.483264 -0.658242 1.051314 31 1 0 3.113391 -3.233382 -2.593442 32 1 0 3.019867 -1.836757 -3.655157 33 1 0 4.032542 -1.870047 -0.788917 34 1 0 1.122575 -2.594478 -1.429502 35 1 0 0.776044 -1.764226 -2.924818 36 1 0 3.972182 -0.519390 3.134464 37 1 0 -0.282176 -0.840118 3.466870 38 1 0 4.901396 -1.352295 -2.228716 39 8 0 -1.229223 1.665436 -2.272720 40 1 0 -1.923759 2.282876 -2.512788 41 8 0 -2.806795 -0.544603 -2.059297 42 1 0 -2.509084 -1.212775 -2.680632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848781 0.000000 3 C 2.837613 1.398274 0.000000 4 C 2.840616 1.397509 2.387824 0.000000 5 C 4.138556 2.429072 1.387541 2.762516 0.000000 6 C 4.140454 2.428443 2.762219 1.387613 2.389381 7 C 4.665537 2.816820 2.406954 2.406626 1.386289 8 O 1.791846 2.630517 3.993131 2.724402 5.025406 9 Si 3.187213 3.931788 5.299476 3.691482 6.211357 10 H 1.403466 2.746717 3.659364 3.561643 4.905324 11 C 1.858888 3.135715 3.957528 3.950997 5.195254 12 C 1.895592 2.858278 2.964726 4.210868 4.326484 13 C 4.306396 4.297181 5.565687 3.539236 6.117760 14 C 5.316821 5.084338 6.330469 4.045354 6.692501 15 C 4.604248 4.364056 5.426858 3.684891 5.858100 16 C 6.352388 5.801610 6.891545 4.604952 6.999479 17 C 5.768213 5.181729 6.071267 4.292894 6.206242 18 C 6.546123 5.843654 6.772684 4.714671 6.770099 19 H 5.529800 5.451078 6.752604 4.448822 7.176281 20 H 4.232391 4.182050 5.149982 3.840821 5.715925 21 H 7.211980 6.599413 7.663734 5.326285 7.676083 22 H 6.273802 5.602159 6.304329 4.836258 6.341494 23 H 7.512383 6.662985 7.470251 5.492444 7.297964 24 H 2.396731 3.758994 4.010571 5.035266 5.372591 25 H 2.555897 2.973597 2.696949 4.336781 3.934866 26 C 2.804307 3.937316 4.295206 5.014172 5.542712 27 C 2.761166 3.476965 3.378836 4.779829 4.613568 28 H 5.748150 3.899465 3.389395 3.389937 2.147566 29 H 2.985393 2.161368 1.077934 3.380000 2.114855 30 H 2.970956 2.147504 3.371210 1.075733 3.837914 31 H 3.692235 4.553125 4.817876 5.514197 5.924460 32 H 3.340079 4.762908 5.163319 5.861396 6.468943 33 H 3.052660 3.164414 2.803647 4.391375 3.860923 34 H 2.376823 3.054230 3.909900 3.585490 4.960559 35 H 2.423782 3.930158 4.909694 4.572980 6.151034 36 H 4.974900 3.401492 2.137671 3.844918 1.082503 37 H 4.975500 3.399353 3.844801 2.135448 3.376766 38 H 3.761922 4.477282 4.183710 5.812798 5.332728 39 O 3.494932 4.611403 5.825310 4.726329 6.871558 40 H 4.448825 5.492042 6.695955 5.502466 7.687865 41 O 4.376608 5.206226 6.600236 4.850803 7.488289 42 H 4.363219 5.378693 6.742430 5.177558 7.709841 6 7 8 9 10 6 C 0.000000 7 C 1.385301 0.000000 8 O 4.089945 5.073368 0.000000 9 Si 4.907875 6.055142 1.605390 0.000000 10 H 4.828649 5.395067 2.177952 2.911851 0.000000 11 C 5.195073 5.726215 2.493386 3.939603 2.956201 12 C 5.259496 5.315678 3.667136 4.963845 2.363245 13 C 4.348923 5.606959 2.888107 1.860503 4.032900 14 C 4.585976 5.942029 3.759994 2.853570 5.279531 15 C 4.283461 5.364792 3.633537 2.831673 4.098436 16 C 4.757966 6.047763 4.956737 4.149847 6.304522 17 C 4.468870 5.482520 4.861879 4.134976 5.352027 18 C 4.700326 5.824871 5.415006 4.659138 6.335031 19 H 5.066651 6.449564 3.829706 2.977642 5.642114 20 H 4.559880 5.461091 3.603643 2.943633 3.468519 21 H 5.338905 6.619387 5.760339 4.998332 7.272387 22 H 4.870114 5.671448 5.611834 4.974685 5.751544 23 H 5.244834 6.250753 6.451995 5.741470 7.317937 24 H 6.174509 6.324351 3.966475 5.051610 2.368865 25 H 5.196069 5.042453 4.306228 5.504281 2.754360 26 C 6.122347 6.355367 3.942892 5.378860 3.791160 27 C 5.723854 5.664284 4.372810 5.853125 3.664197 28 H 2.148084 1.082660 6.099062 7.002295 6.449774 29 H 3.839401 3.365381 4.487434 5.850984 3.739068 30 H 2.124861 3.370479 2.171863 2.857395 3.550137 31 H 6.511165 6.697656 4.641575 6.106947 4.803053 32 H 7.043136 7.313453 4.410026 5.662778 3.997506 33 H 5.137127 4.928210 4.573517 6.136955 4.160970 34 H 4.716318 5.312100 2.578217 4.064974 3.641434 35 H 5.889679 6.578347 2.479687 3.602141 3.133985 36 H 3.375140 2.146093 6.028203 7.244120 5.709450 37 H 1.082720 2.147409 4.587549 5.146306 5.587582 38 H 6.691517 6.496975 5.404291 6.835012 4.478969 39 O 5.962574 6.936032 2.606001 1.646007 2.572367 40 H 6.667318 7.680309 3.491710 2.254617 3.459698 41 O 6.002436 7.239806 2.671502 1.640841 4.308951 42 H 6.387461 7.565746 2.801368 2.246195 4.452612 11 12 13 14 15 11 C 0.000000 12 C 2.617120 0.000000 13 C 5.377327 6.077360 0.000000 14 C 6.136160 7.158775 1.397271 0.000000 15 C 6.031454 6.144185 1.397802 2.396814 0.000000 16 C 7.308778 8.123116 2.425286 1.388999 2.771298 17 C 7.221381 7.242924 2.426701 2.774422 1.387839 18 C 7.788832 8.159870 2.802872 2.405113 2.402723 19 H 6.022057 7.420728 2.147873 1.083970 3.381604 20 H 5.827077 5.558626 2.151801 3.384215 1.085295 21 H 8.015498 9.010897 3.404010 2.146766 3.854272 22 H 7.869946 7.553447 3.404782 3.857259 2.145502 23 H 8.782069 9.067849 3.885804 3.387387 3.384620 24 H 2.932863 1.097309 6.349929 7.517972 6.431135 25 H 3.632556 1.089471 6.368406 7.492117 6.199283 26 C 1.526472 2.416197 6.813974 7.625825 7.337545 27 C 2.481449 1.519279 7.045277 7.961657 7.291485 28 H 6.771706 6.339819 6.374353 6.569709 6.059334 29 H 3.964692 2.402685 6.339653 7.211910 6.182039 30 H 3.930610 4.658225 2.649029 3.066898 3.116685 31 H 2.174352 3.385200 7.501861 8.172466 8.118160 32 H 2.152614 2.768550 7.255479 8.148221 7.780151 33 H 2.856058 2.166961 7.121189 7.919104 7.349412 34 H 1.091560 3.383636 5.291862 5.828653 6.055999 35 H 1.088084 3.344344 5.263488 6.011797 6.060843 36 H 5.956168 4.810513 7.167093 7.754768 6.830142 37 H 5.955076 6.255723 4.263331 4.190844 4.243614 38 H 3.431058 2.193855 8.066506 9.023833 8.255868 39 O 4.453570 4.864589 2.874015 4.109079 3.261655 40 H 5.381783 5.765993 3.099601 4.250290 3.402440 41 O 4.506447 6.138797 2.783022 3.115529 4.057440 42 H 4.104046 6.022596 3.649125 3.961976 4.904291 16 17 18 19 20 16 C 0.000000 17 C 2.403628 0.000000 18 C 1.388473 1.388622 0.000000 19 H 2.142856 3.858372 3.384839 0.000000 20 H 3.856525 2.138776 3.381590 4.283889 0.000000 21 H 1.082976 3.385313 2.145485 2.466749 4.939500 22 H 3.386070 1.082843 2.146937 4.941213 2.459652 23 H 2.146928 2.145926 1.082934 4.279184 4.274386 24 H 8.561612 7.622568 8.607528 7.758812 5.751308 25 H 8.321368 7.176831 8.180546 7.888760 5.526401 26 C 8.760289 8.510329 9.158355 7.541668 7.008472 27 C 8.954707 8.363515 9.135496 8.070338 6.840615 28 H 6.473730 5.956302 6.167791 7.098934 6.224839 29 H 7.850244 6.914735 7.714236 7.611502 5.761193 30 H 3.800255 3.842527 4.137269 3.396389 3.470594 31 H 9.291840 9.244569 9.781105 7.987398 7.883829 32 H 9.349533 9.029900 9.746112 8.048856 7.367126 33 H 8.808468 8.299610 8.981142 8.037557 6.997758 34 H 6.944386 7.137566 7.530505 5.622284 6.032665 35 H 7.289808 7.330645 7.870506 5.791244 5.880986 36 H 8.008614 7.116474 7.704827 8.253126 6.624312 37 H 4.113071 4.169868 4.100673 4.673423 4.749271 38 H 10.016044 9.328779 10.154215 9.141406 7.731444 39 O 5.261413 4.627700 5.473509 4.398411 2.867923 40 H 5.321432 4.669559 5.495670 4.563595 3.048245 41 O 4.492064 5.191559 5.368096 2.679993 4.392655 42 H 5.340374 6.074164 6.255764 3.411591 5.158212 21 22 23 24 25 21 H 0.000000 22 H 4.281118 0.000000 23 H 2.472800 2.473329 0.000000 24 H 9.484574 7.927081 9.556496 0.000000 25 H 9.244926 7.336441 9.016240 1.745879 0.000000 26 C 9.479750 9.061720 10.125678 2.655249 3.426536 27 C 9.742951 8.753601 10.035273 2.136973 2.222376 28 H 6.938180 6.053078 6.420129 7.358736 6.000554 29 H 8.658106 7.092628 8.435203 3.451700 1.961478 30 H 4.524202 4.584268 5.021386 5.329330 4.945862 31 H 9.924566 9.842118 10.727212 3.709286 4.314205 32 H 10.103863 9.568858 10.748773 2.555137 3.786463 33 H 9.538617 8.684061 9.818901 3.057681 2.577416 34 H 7.543924 7.855234 8.484642 3.904927 4.285156 35 H 7.982415 8.045924 8.909026 3.347715 4.385855 36 H 8.670101 7.147068 8.162536 5.852567 4.270267 37 H 4.547554 4.635634 4.525326 7.127424 6.231486 38 H 10.819847 9.660149 11.044653 2.492636 2.636709 39 O 6.205320 5.227920 6.523293 4.638781 5.316347 40 H 6.246590 5.235911 6.509556 5.474704 6.167894 41 O 5.078440 6.151512 6.416329 6.157359 6.840073 42 H 5.867158 7.022948 7.302079 5.994763 6.839646 26 27 28 29 30 26 C 0.000000 27 C 1.534086 0.000000 28 H 7.362236 6.633473 0.000000 29 H 3.932097 2.722000 4.254496 0.000000 30 H 5.222968 5.270197 4.263847 4.286437 0.000000 31 H 1.090223 2.188182 7.641450 4.488904 5.731624 32 H 1.092073 2.147848 8.340736 4.714200 5.984287 33 H 2.161921 1.093773 5.832020 2.206311 5.024681 34 H 2.194965 3.065775 6.303274 4.124607 3.533013 35 H 2.198727 3.372814 7.629820 4.955213 4.314938 36 H 6.074183 4.967937 2.479210 2.417435 4.920344 37 H 6.999885 6.725092 2.483645 4.922099 2.430725 38 H 2.178266 1.091162 7.413674 3.341943 6.343096 39 O 5.652563 6.000539 7.913693 6.160219 4.123729 40 H 6.572038 6.934010 8.617401 7.049001 4.840251 41 O 5.973569 6.781875 8.147001 7.155905 3.884278 42 H 5.508409 6.494035 8.506552 7.212073 4.282392 31 32 33 34 35 31 H 0.000000 32 H 1.756857 0.000000 33 H 2.441277 3.040058 0.000000 34 H 2.392969 3.021159 3.066441 0.000000 35 H 2.780543 2.360805 3.895902 1.745100 0.000000 36 H 6.396263 6.981497 4.149799 5.766804 6.962745 37 H 7.347447 7.913283 6.147297 5.387538 6.544271 38 H 2.620778 2.410308 1.759545 4.057247 4.203900 39 O 6.554355 5.677258 6.510567 4.938506 4.026029 40 H 7.470508 6.535734 7.462976 5.851687 4.882391 41 O 6.524066 6.177897 7.081468 4.476447 3.882440 42 H 5.975172 5.648748 6.841305 4.082080 3.340028 36 37 38 39 40 36 H 0.000000 37 H 4.279360 0.000000 38 H 5.506439 7.718254 0.000000 39 O 7.814455 6.333845 6.833237 0.000000 40 H 8.631701 6.942924 7.738082 0.959815 0.000000 41 O 8.539924 6.082725 7.752243 2.723702 2.996672 42 H 8.735154 6.549028 7.425558 3.176246 3.548289 41 42 41 O 0.000000 42 H 0.959762 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3766961 0.2117044 0.1540260 Leave Link 202 at Sat Mar 3 07:06:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6575421812 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031487972 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6543933839 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3506 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 242 GePol: Fraction of low-weight points (<1% of avg) = 6.90% GePol: Cavity surface area = 388.989 Ang**2 GePol: Cavity volume = 490.076 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151001031 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6392932808 Hartrees. Leave Link 301 at Sat Mar 3 07:06:57 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.05D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 07:07:00 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:07:00 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 0.000042 -0.000017 Rot= 1.000000 0.000068 -0.000036 -0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45987803258 Leave Link 401 at Sat Mar 3 07:07:09 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2031 1703. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 6.18D-14 for 1500 1450. E= -1479.00393488812 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00393488812 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=6.36D-04 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00398102236 Delta-E= -0.000046134237 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00398102236 IErMin= 2 ErrMin= 6.16D-05 ErrMax= 6.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.110D+01 Coeff: -0.984D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.35D-04 DE=-4.61D-05 OVMax= 4.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 1.00D+00 1.12D+00 E= -1479.00398376615 Delta-E= -0.000002743793 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00398376615 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 9.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.138D+00 0.888D+00 Coeff: -0.268D-01 0.138D+00 0.888D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.83D-07 MaxDP=5.54D-05 DE=-2.74D-06 OVMax= 9.71D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.13D+00 1.04D+00 E= -1479.00398390440 Delta-E= -0.000000138249 Rises=F Damp=F DIIS: error= 9.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00398390440 IErMin= 4 ErrMin= 9.17D-06 ErrMax= 9.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.110D+00 0.466D+00 0.641D+00 Coeff: 0.227D-02-0.110D+00 0.466D+00 0.641D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=2.94D-05 DE=-1.38D-07 OVMax= 3.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.14D+00 1.14D+00 7.65D-01 E= -1479.00398396727 Delta-E= -0.000000062867 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00398396727 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.474D-01 0.961D-01 0.213D+00 0.736D+00 Coeff: 0.248D-02-0.474D-01 0.961D-01 0.213D+00 0.736D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=7.02D-06 DE=-6.29D-08 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.28D-08 CP: 1.00D+00 1.14D+00 1.16D+00 8.03D-01 8.52D-01 E= -1479.00398396945 Delta-E= -0.000000002183 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00398396945 IErMin= 6 ErrMin= 6.62D-07 ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-03-0.956D-02-0.440D-02 0.287D-01 0.314D+00 0.670D+00 Coeff: 0.842D-03-0.956D-02-0.440D-02 0.287D-01 0.314D+00 0.670D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.43D-06 DE=-2.18D-09 OVMax= 5.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-08 CP: 1.00D+00 1.14D+00 1.16D+00 8.16D-01 9.08D-01 CP: 8.46D-01 E= -1479.00398396973 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00398396973 IErMin= 7 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.344D-02-0.181D-01-0.214D-01 0.289D-01 0.312D+00 Coeff-Com: 0.695D+00 Coeff: -0.280D-05 0.344D-02-0.181D-01-0.214D-01 0.289D-01 0.312D+00 Coeff: 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=6.33D-07 DE=-2.78D-10 OVMax= 1.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 1.14D+00 1.16D+00 8.18D-01 9.26D-01 CP: 9.42D-01 8.47D-01 E= -1479.00398396983 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00398396983 IErMin= 8 ErrMin= 4.75D-08 ErrMax= 4.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.235D-02-0.816D-02-0.120D-01-0.860D-02 0.943D-01 Coeff-Com: 0.309D+00 0.623D+00 Coeff: -0.643D-04 0.235D-02-0.816D-02-0.120D-01-0.860D-02 0.943D-01 Coeff: 0.309D+00 0.623D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.33D-07 DE=-9.73D-11 OVMax= 3.98D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00398397 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473735314241D+03 PE=-7.572698229112D+03 EE= 2.573319637620D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 07:23:04 2018, MaxMem= 3087007744 cpu: 11400.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 07:23:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62482151D+02 Leave Link 801 at Sat Mar 3 07:23:05 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 07:23:05 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 07:23:05 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 07:23:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 07:23:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sat Mar 3 07:23:27 2018, MaxMem= 3087007744 cpu: 263.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 07:23:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:28:12 2018, MaxMem= 3087007744 cpu: 3411.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.55148561D-01-1.83769850D-01 1.00916816D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000197177 -0.000051243 0.000043773 2 6 0.000004068 -0.000004839 0.000014492 3 6 0.000013537 0.000232007 -0.000031149 4 6 0.000062928 -0.000262380 0.000025872 5 6 0.000078449 0.000204432 -0.000029140 6 6 0.000127724 -0.000308977 0.000027669 7 6 0.000137248 -0.000076124 -0.000018169 8 8 -0.000084663 -0.000139439 0.000084490 9 14 -0.000005770 -0.000043210 0.000015636 10 1 -0.000011214 -0.000003780 0.000003285 11 6 -0.000021262 -0.000057745 0.000080443 12 6 -0.000113058 0.000069005 -0.000077792 13 6 -0.000007969 0.000023745 -0.000016672 14 6 -0.000080788 0.000094457 -0.000053910 15 6 0.000059692 -0.000017746 0.000001492 16 6 -0.000091312 0.000124129 -0.000066506 17 6 0.000048094 0.000012314 -0.000012639 18 6 -0.000026533 0.000084950 -0.000048679 19 1 -0.000010901 0.000010995 -0.000005862 20 1 0.000008859 -0.000007094 0.000002716 21 1 -0.000011522 0.000015938 -0.000008321 22 1 0.000007970 -0.000001778 0.000000266 23 1 -0.000003085 0.000009152 -0.000005114 24 1 -0.000016344 -0.000001913 -0.000007727 25 1 -0.000013066 0.000011943 -0.000014834 26 6 -0.000007536 -0.000030993 0.000099007 27 6 -0.000034023 0.000098804 0.000012549 28 1 0.000015710 -0.000009183 -0.000002113 29 1 -0.000008502 0.000036179 -0.000001183 30 1 0.000009267 -0.000035381 0.000004122 31 1 0.000003862 -0.000000018 0.000016408 32 1 -0.000002766 -0.000010969 0.000006949 33 1 0.000001200 0.000016737 0.000002747 34 1 -0.000000339 -0.000003669 0.000008687 35 1 -0.000001283 -0.000009178 0.000006267 36 1 0.000001988 0.000033179 -0.000006156 37 1 0.000020192 -0.000042423 -0.000000470 38 1 -0.000004136 0.000010055 -0.000001328 39 8 0.000187375 -0.000068961 0.000026847 40 1 0.000018938 -0.000004531 -0.000000916 41 8 -0.000048535 0.000097054 -0.000069221 42 1 -0.000005318 0.000006497 -0.000005813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308977 RMS 0.000067935 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:28:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 300 Point Number: 151 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.465820 -0.258640 -1.155034 2 6 1.620387 -0.440891 0.678237 3 6 2.869459 -0.414611 1.306168 4 6 0.497055 -0.611950 1.491806 5 6 2.988689 -0.541604 2.682731 6 6 0.613641 -0.723881 2.869975 7 6 1.859884 -0.688810 3.473886 8 8 -0.312025 -0.476795 -1.106172 9 14 -1.652148 0.374929 -1.342631 10 1 1.171267 1.043135 -1.589011 11 6 1.507516 -1.844868 -2.123337 12 6 3.290680 -0.002287 -1.599372 13 6 -2.418210 0.962722 0.247690 14 6 -3.414848 0.229318 0.896687 15 6 -1.919774 2.102639 0.884872 16 6 -3.892981 0.617146 2.141796 17 6 -2.394580 2.496517 2.128059 18 6 -3.381127 1.750518 2.759314 19 1 -3.820308 -0.655323 0.419189 20 1 -1.141433 2.687601 0.405424 21 1 -4.665404 0.036676 2.630931 22 1 -1.993205 3.381329 2.606132 23 1 -3.751137 2.053880 3.730814 24 1 3.242820 0.473640 -2.586940 25 1 3.829364 0.693822 -0.957345 26 6 2.916674 -2.161325 -2.617549 27 6 3.917048 -1.377256 -1.758534 28 1 1.952496 -0.777611 4.548916 29 1 3.776116 -0.295715 0.735397 30 1 -0.483264 -0.658242 1.051314 31 1 3.113391 -3.233382 -2.593442 32 1 3.019867 -1.836757 -3.655157 33 1 4.032542 -1.870047 -0.788917 34 1 1.122575 -2.594478 -1.429502 35 1 0.776044 -1.764226 -2.924818 36 1 3.972182 -0.519390 3.134464 37 1 -0.282176 -0.840118 3.466870 38 1 4.901396 -1.352295 -2.228716 39 8 -1.229223 1.665436 -2.272720 40 1 -1.923759 2.282876 -2.512788 41 8 -2.806795 -0.544603 -2.059297 42 1 -2.509084 -1.212775 -2.680632 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11109 NET REACTION COORDINATE UP TO THIS POINT = 16.82911 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. Point Number152 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:28:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.464224 -0.259065 -1.154719 2 6 0 1.620484 -0.440966 0.678381 3 6 0 2.869794 -0.409620 1.305593 4 6 0 0.498279 -0.617591 1.492380 5 6 0 2.990410 -0.537168 2.681982 6 6 0 0.616254 -0.730485 2.870370 7 6 0 1.862716 -0.690446 3.473584 8 8 0 -0.313302 -0.478982 -1.104896 9 14 0 -1.652179 0.374523 -1.342453 10 1 0 1.168204 1.042477 -1.588425 11 6 0 1.507105 -1.846143 -2.121617 12 6 0 3.288246 -0.000851 -1.601023 13 6 0 -2.418330 0.963177 0.247368 14 6 0 -3.416630 0.231351 0.895571 15 6 0 -1.918430 2.102214 0.884957 16 6 0 -3.894991 0.619872 2.140364 17 6 0 -2.393488 2.496793 2.127818 18 6 0 -3.381712 1.752373 2.758306 19 1 0 -3.823237 -0.652560 0.417690 20 1 0 -1.138809 2.685929 0.406066 21 1 0 -4.668715 0.040649 2.628924 22 1 0 -1.991025 3.380927 2.606233 23 1 0 -3.751928 2.056287 3.729554 24 1 0 3.238691 0.473299 -2.589382 25 1 0 3.826461 0.697277 -0.960795 26 6 0 2.916559 -2.162047 -2.615407 27 6 0 3.916375 -1.375172 -1.758229 28 1 0 1.956328 -0.779933 4.548472 29 1 0 3.775568 -0.286308 0.734337 30 1 0 -0.482103 -0.667431 1.052205 31 1 0 3.114465 -3.233836 -2.589185 32 1 0 3.019214 -1.839477 -3.653691 33 1 0 4.033037 -1.866029 -0.787768 34 1 0 1.122505 -2.595397 -1.427225 35 1 0 0.775710 -1.766674 -2.923296 36 1 0 3.974045 -0.510873 3.133194 37 1 0 -0.278675 -0.851230 3.467717 38 1 0 4.900427 -1.349753 -2.229003 39 8 0 -1.226342 1.664330 -2.272247 40 1 0 -1.919772 2.282558 -2.513468 41 8 0 -2.807579 -0.543101 -2.060310 42 1 0 -2.510468 -1.211110 -2.682109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848718 0.000000 3 C 2.837503 1.398268 0.000000 4 C 2.840550 1.397546 2.387933 0.000000 5 C 4.138461 2.429068 1.387539 2.762668 0.000000 6 C 4.140366 2.428398 2.762233 1.387631 2.389452 7 C 4.665412 2.816749 2.406918 2.406692 1.386298 8 O 1.791772 2.630789 3.993416 2.724650 5.025768 9 Si 3.185694 3.931808 5.298610 3.693919 6.211351 10 H 1.403475 2.746556 3.657777 3.563143 4.904293 11 C 1.858910 3.134862 3.958066 3.948169 5.195014 12 C 1.895500 2.858464 2.964896 4.211108 4.326717 13 C 4.305107 4.297605 5.564950 3.543373 6.118239 14 C 5.316666 5.086424 6.332306 4.050111 6.695674 15 C 4.601986 4.362838 5.423407 3.688738 5.855967 16 C 6.352267 5.803727 6.893404 4.609992 7.002916 17 C 5.766433 5.181049 6.068396 4.297149 6.204706 18 C 6.545284 5.844553 6.772438 4.719495 6.771393 19 H 5.530331 5.454066 6.756039 4.453278 7.180955 20 H 4.229046 4.179155 5.143975 3.843617 5.711270 21 H 7.212401 6.602318 7.667012 5.331308 7.681073 22 H 6.271606 5.600578 6.299799 4.839985 6.338130 23 H 7.511672 6.663989 7.470174 5.497166 7.299489 24 H 2.396528 3.759355 4.010793 5.035939 5.373078 25 H 2.555848 2.974698 2.697582 4.338634 3.936072 26 C 2.804323 3.935857 4.295047 5.010722 5.541482 27 C 2.760971 3.475762 3.378554 4.777423 4.612498 28 H 5.748030 3.899396 3.389368 3.389979 2.147567 29 H 2.985228 2.161350 1.077944 3.380089 2.114882 30 H 2.970768 2.147534 3.371333 1.075819 3.838162 31 H 3.691917 4.550724 4.817194 5.508933 5.922214 32 H 3.340742 4.762260 5.163459 5.859194 6.468199 33 H 3.052177 3.162405 2.802931 4.387731 3.859030 34 H 2.376863 3.053380 3.911386 3.581266 4.960944 35 H 2.423799 3.929786 4.910222 4.571165 6.151075 36 H 4.974816 3.401506 2.137697 3.845075 1.082507 37 H 4.975466 3.399341 3.844822 2.135462 3.376822 38 H 3.761805 4.476248 4.183382 5.810650 5.331626 39 O 3.491055 4.609001 5.820699 4.727991 6.868185 40 H 4.444939 5.489891 6.691262 5.504967 7.684624 41 O 4.375966 5.207552 6.601491 4.853437 7.490397 42 H 4.363198 5.380593 6.744730 5.179882 7.712803 6 7 8 9 10 6 C 0.000000 7 C 1.385330 0.000000 8 O 4.090240 5.073682 0.000000 9 Si 4.910672 6.056637 1.605457 0.000000 10 H 4.830000 5.395304 2.177958 2.908819 0.000000 11 C 5.192133 5.724366 2.493338 3.939483 2.956903 12 C 5.259779 5.315949 3.666866 4.961408 2.362895 13 C 4.354001 5.609839 2.887833 1.860384 4.029845 14 C 4.592288 5.947046 3.759931 2.853513 5.277203 15 C 4.288434 5.366284 3.632977 2.831459 4.094872 16 C 4.765260 6.053561 4.956580 4.149749 6.302255 17 C 4.474958 5.484966 4.861362 4.134773 5.348939 18 C 4.707533 5.829496 5.414647 4.658967 6.332437 19 H 5.072552 6.455229 3.829888 2.977666 5.640225 20 H 4.563434 5.460653 3.602933 2.943376 3.464281 21 H 5.346386 6.626277 5.760299 4.998279 7.270442 22 H 4.875589 5.672715 5.611249 4.974475 5.748411 23 H 5.252171 6.255741 6.451638 5.741300 7.315492 24 H 6.175368 6.325122 3.965753 5.048286 2.369133 25 H 5.198246 5.044382 4.306041 5.501393 2.753073 26 C 6.118376 6.352323 3.942887 5.378472 3.792151 27 C 5.721045 5.661999 4.372662 5.851760 3.664192 28 H 2.148085 1.082661 6.099373 7.004076 6.450102 29 H 3.839427 3.365383 4.487623 5.848948 3.736207 30 H 2.125109 3.370724 2.171886 2.861666 3.552496 31 H 6.504966 6.692748 4.641329 6.107004 4.803781 32 H 7.040416 7.311348 4.410552 5.662643 3.999652 33 H 5.132821 4.924572 4.573307 6.135913 4.160256 34 H 4.712061 5.309867 2.577722 4.065277 3.641731 35 H 5.887757 6.577227 2.480057 3.602560 3.134847 36 H 3.375213 2.146117 6.028579 7.243599 5.707830 37 H 1.082728 2.147427 4.587870 5.150409 5.589647 38 H 6.688889 6.494757 5.404150 6.833428 4.479128 39 O 5.964629 6.935548 2.605789 1.646043 2.566742 40 H 6.670500 7.680545 3.491550 2.254658 3.453853 41 O 6.005776 7.242744 2.671768 1.640824 4.306227 42 H 6.390416 7.568909 2.801991 2.246235 4.450554 11 12 13 14 15 11 C 0.000000 12 C 2.616980 0.000000 13 C 5.377118 6.075435 0.000000 14 C 6.136984 7.158371 1.397262 0.000000 15 C 6.030199 6.141048 1.397793 2.396840 0.000000 16 C 7.309470 8.122941 2.425247 1.388988 2.771313 17 C 7.220347 7.240483 2.426662 2.774433 1.387831 18 C 7.788677 8.158792 2.802810 2.405100 2.402710 19 H 6.023725 7.421127 2.147878 1.083973 3.381627 20 H 5.824922 5.553919 2.151798 3.384234 1.085297 21 H 8.016756 9.011516 3.403983 2.146764 3.854288 22 H 7.868401 7.550373 3.404754 3.857271 2.145499 23 H 8.781947 9.067024 3.885743 3.387370 3.384605 24 H 2.932065 1.097328 6.347362 7.516431 6.428086 25 H 3.632616 1.089472 6.366143 7.491699 6.195517 26 C 1.526494 2.416173 6.813482 7.626573 7.335775 27 C 2.481622 1.519216 7.044060 7.962195 7.288594 28 H 6.769689 6.340131 6.377739 6.575337 6.061506 29 H 3.966798 2.402681 6.337406 7.212606 6.176515 30 H 3.926761 4.658270 2.656241 3.073076 3.124410 31 H 2.174378 3.385093 7.501518 8.173510 8.116227 32 H 2.152619 2.768821 7.255343 8.148877 7.779241 33 H 2.856551 2.166792 7.120116 7.920239 7.346083 34 H 1.091549 3.384126 5.291996 5.830063 6.054835 35 H 1.088091 3.343557 5.263752 6.012618 6.060485 36 H 5.956658 4.810744 7.166817 7.757572 6.826716 37 H 5.951429 6.256053 4.270930 4.199367 4.252326 38 H 3.431118 2.193860 8.065126 9.024206 8.252856 39 O 4.451723 4.858485 2.874180 4.109241 3.261697 40 H 5.379889 5.759338 3.100249 4.250833 3.403207 41 O 4.507569 6.137106 2.783121 3.115758 4.057446 42 H 4.105888 6.021508 3.649362 3.962527 4.904343 16 17 18 19 20 16 C 0.000000 17 C 2.403643 0.000000 18 C 1.388476 1.388619 0.000000 19 H 2.142857 3.858385 3.384837 0.000000 20 H 3.856543 2.138790 3.381593 4.283900 0.000000 21 H 1.082977 3.385323 2.145487 2.466764 4.939519 22 H 3.386081 1.082844 2.146935 4.941228 2.459680 23 H 2.146923 2.145918 1.082935 4.279179 4.274390 24 H 8.560455 7.620232 8.606017 7.757633 5.747256 25 H 8.321298 7.173950 8.179407 7.889244 5.520594 26 C 8.760916 8.508794 9.157930 7.543413 7.005583 27 C 8.955259 8.361091 9.134698 8.072075 6.836052 28 H 6.480460 5.959647 6.173487 7.105135 6.225078 29 H 7.850831 6.909753 7.712284 7.614213 5.752657 30 H 3.806448 3.850019 4.144148 3.400883 3.477612 31 H 9.292588 9.242715 9.780504 7.989744 7.880704 32 H 9.350171 9.029198 9.746124 8.050096 7.365466 33 H 8.809500 8.296691 8.980311 8.040316 6.992393 34 H 6.945568 7.136591 7.530587 5.624828 6.030498 35 H 7.290522 7.330397 7.870734 5.792560 5.880112 36 H 8.011618 7.113530 7.705192 8.257823 6.618009 37 H 4.123560 4.180553 4.112281 4.680390 4.756578 38 H 10.016495 9.326253 10.153337 9.142942 7.726752 39 O 5.261532 4.627720 5.473557 4.398591 2.867871 40 H 5.322046 4.670315 5.496359 4.563966 3.048982 41 O 4.492286 5.191612 5.368229 2.680303 4.392543 42 H 5.340940 6.074341 6.256149 3.412344 5.158022 21 22 23 24 25 21 H 0.000000 22 H 4.281122 0.000000 23 H 2.472789 2.473318 0.000000 24 H 9.483932 7.924559 9.555289 0.000000 25 H 9.245824 7.332722 9.015446 1.745834 0.000000 26 C 9.481100 9.059496 10.125295 2.655089 3.426572 27 C 9.744508 8.750222 10.034618 2.137035 2.222393 28 H 6.946165 6.055298 6.426426 7.359620 6.002630 29 H 8.660386 7.085633 8.433402 3.451427 1.960485 30 H 4.529365 4.591410 5.027782 5.329796 4.947557 31 H 9.926168 9.839385 10.726567 3.709217 4.314191 32 H 10.104968 9.567745 10.748844 2.555359 3.786615 33 H 9.540949 8.679811 9.818169 3.057656 2.577431 34 H 7.545814 7.853617 8.484729 3.904581 4.286098 35 H 7.983441 8.045390 8.909262 3.345931 4.385150 36 H 8.675008 7.141837 8.163125 5.852966 4.271083 37 H 4.557573 4.646014 4.537147 7.128442 6.233918 38 H 10.821329 9.656653 11.043947 2.492942 2.636680 39 O 6.205461 5.227906 6.523329 4.632024 5.309041 40 H 6.247163 5.236681 6.510247 5.467076 6.159798 41 O 5.078730 6.151534 6.416473 6.153890 6.837979 42 H 5.867878 7.023046 7.302501 5.991549 6.838241 26 27 28 29 30 26 C 0.000000 27 C 1.534131 0.000000 28 H 7.358902 6.631031 0.000000 29 H 3.934092 2.723663 4.254518 0.000000 30 H 5.218827 5.267451 4.264092 4.286497 0.000000 31 H 1.090223 2.188191 7.636038 4.491190 5.725510 32 H 1.092073 2.147848 8.338335 4.715846 5.981502 33 H 2.162040 1.093776 5.828189 2.208759 5.020819 34 H 2.195040 3.066631 6.300803 4.128316 3.526952 35 H 2.198715 3.372600 7.628553 4.956704 4.312196 36 H 6.073802 4.967531 2.479231 2.417506 4.920597 37 H 6.995152 6.721865 2.483616 4.922132 2.431021 38 H 2.178271 1.091161 7.411247 3.343293 6.340624 39 O 5.650004 5.995859 7.913659 6.153343 4.128314 40 H 6.569247 6.928924 8.618236 7.041606 4.845962 41 O 5.974519 6.781973 8.150269 7.156383 3.887293 42 H 5.510114 6.494982 8.509963 7.213988 4.284268 31 32 33 34 35 31 H 0.000000 32 H 1.756839 0.000000 33 H 2.441265 3.040075 0.000000 34 H 2.392836 3.020938 3.067912 0.000000 35 H 2.781002 2.360526 3.896220 1.745072 0.000000 36 H 6.395235 6.981311 4.148960 5.768357 6.963293 37 H 7.340046 7.909940 6.142461 5.381996 6.541774 38 H 2.620909 2.410089 1.759564 4.057977 4.203469 39 O 6.552487 5.675367 6.506011 4.937248 4.025403 40 H 7.468593 6.533365 7.458201 5.850625 4.881584 41 O 6.526130 6.178266 7.082622 4.478646 3.883534 42 H 5.978289 5.649443 6.843604 4.085276 3.341526 36 37 38 39 40 36 H 0.000000 37 H 4.279412 0.000000 38 H 5.505911 7.715195 0.000000 39 O 7.809886 6.338241 6.828167 0.000000 40 H 8.626999 6.948985 7.732381 0.959812 0.000000 41 O 8.541893 6.086820 7.751935 2.723597 2.996315 42 H 8.738248 6.552157 7.426029 3.175708 3.547263 41 42 41 O 0.000000 42 H 0.959763 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3766266 0.2117087 0.1540445 Leave Link 202 at Sat Mar 3 07:28:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6592210684 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031497744 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6560712940 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 233 GePol: Fraction of low-weight points (<1% of avg) = 6.65% GePol: Cavity surface area = 389.019 Ang**2 GePol: Cavity volume = 490.071 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151026506 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6409686434 Hartrees. Leave Link 301 at Sat Mar 3 07:28:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 07:28:16 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:28:17 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000035 -0.000012 Rot= 1.000000 0.000072 -0.000038 -0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45989905026 Leave Link 401 at Sat Mar 3 07:28:25 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 858 542. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3411. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-14 for 1496 1447. E= -1479.00395887281 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00395887281 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.89D-04 OVMax= 1.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00400589697 Delta-E= -0.000047024159 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00400589697 IErMin= 2 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-07 BMatP= 3.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-01 0.110D+01 Coeff: -0.996D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=1.36D-04 DE=-4.70D-05 OVMax= 4.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.12D+00 E= -1479.00400875043 Delta-E= -0.000002853464 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00400875043 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 9.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.752D-01 0.946D+00 Coeff: -0.210D-01 0.752D-01 0.946D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=4.90D-05 DE=-2.85D-06 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.08D-07 CP: 1.00D+00 1.13D+00 1.05D+00 E= -1479.00400887499 Delta-E= -0.000000124560 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00400887499 IErMin= 4 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.113D+00 0.534D+00 0.578D+00 Coeff: 0.213D-02-0.113D+00 0.534D+00 0.578D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=3.09D-05 DE=-1.25D-07 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.14D+00 1.14D+00 7.06D-01 E= -1479.00400894511 Delta-E= -0.000000070117 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00400894511 IErMin= 5 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 8.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.510D-01 0.118D+00 0.216D+00 0.715D+00 Coeff: 0.262D-02-0.510D-01 0.118D+00 0.216D+00 0.715D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=7.10D-06 DE=-7.01D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.15D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.57D-01 8.03D-01 E= -1479.00400894801 Delta-E= -0.000000002895 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00400894801 IErMin= 6 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-03-0.769D-02-0.762D-02 0.230D-01 0.253D+00 0.739D+00 Coeff: 0.742D-03-0.769D-02-0.762D-02 0.230D-01 0.253D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=1.48D-06 DE=-2.89D-09 OVMax= 3.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.62D-01 8.83D-01 CP: 9.26D-01 E= -1479.00400894841 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00400894841 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.382D-02-0.198D-01-0.193D-01 0.148D-01 0.319D+00 Coeff-Com: 0.702D+00 Coeff: -0.296D-04 0.382D-02-0.198D-01-0.193D-01 0.148D-01 0.319D+00 Coeff: 0.702D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=5.29D-07 DE=-4.00D-10 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 1.14D+00 1.17D+00 7.66D-01 8.91D-01 CP: 1.00D+00 8.74D-01 E= -1479.00400894840 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00400894841 IErMin= 8 ErrMin= 4.35D-08 ErrMax= 4.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 3.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-04 0.225D-02-0.837D-02-0.998D-02-0.960D-02 0.919D-01 Coeff-Com: 0.301D+00 0.633D+00 Coeff: -0.630D-04 0.225D-02-0.837D-02-0.998D-02-0.960D-02 0.919D-01 Coeff: 0.301D+00 0.633D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.63D-09 MaxDP=1.37D-07 DE= 5.46D-12 OVMax= 3.92D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00400895 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473735277184D+03 PE=-7.572702821950D+03 EE= 2.573322567175D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 07:44:23 2018, MaxMem= 3087007744 cpu: 11412.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 07:44:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62422422D+02 Leave Link 801 at Sat Mar 3 07:44:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 07:44:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 07:44:24 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 07:44:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 07:44:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44582 LenP2D= 96425. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sat Mar 3 07:44:46 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 07:44:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 07:49:31 2018, MaxMem= 3087007744 cpu: 3416.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.54183477D-01-1.82412218D-01 9.99842474D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000178273 -0.000048270 0.000033384 2 6 0.000003471 -0.000004893 0.000015675 3 6 0.000009471 0.000223275 -0.000031227 4 6 0.000061666 -0.000249815 0.000014038 5 6 0.000063599 0.000195902 -0.000021859 6 6 0.000121544 -0.000295424 0.000020291 7 6 0.000125589 -0.000070635 -0.000029574 8 8 -0.000075746 -0.000124189 0.000069418 9 14 -0.000000772 -0.000043115 0.000018188 10 1 -0.000010365 -0.000003601 0.000002617 11 6 -0.000015876 -0.000057375 0.000076301 12 6 -0.000107225 0.000063616 -0.000073490 13 6 -0.000005045 0.000018165 -0.000010258 14 6 -0.000078273 0.000091789 -0.000050482 15 6 0.000063059 -0.000021582 0.000005550 16 6 -0.000092217 0.000124675 -0.000061456 17 6 0.000048726 0.000012108 -0.000006974 18 6 -0.000024822 0.000085592 -0.000044973 19 1 -0.000010191 0.000011558 -0.000005575 20 1 0.000008713 -0.000008085 0.000003377 21 1 -0.000011109 0.000016761 -0.000008244 22 1 0.000007812 -0.000002468 0.000000487 23 1 -0.000002914 0.000009370 -0.000004813 24 1 -0.000014357 -0.000003044 -0.000006403 25 1 -0.000012621 0.000010057 -0.000015227 26 6 0.000000315 -0.000035528 0.000095747 27 6 -0.000030380 0.000089927 0.000015062 28 1 0.000014764 -0.000008599 -0.000002944 29 1 -0.000014979 0.000034021 0.000001525 30 1 0.000013139 -0.000032901 0.000003493 31 1 0.000003681 0.000001777 0.000015971 32 1 -0.000001740 -0.000011360 0.000007943 33 1 0.000001148 0.000016482 0.000001491 34 1 -0.000000154 -0.000003078 0.000008573 35 1 -0.000000543 -0.000009434 0.000006155 36 1 -0.000004665 0.000031403 -0.000006156 37 1 0.000025005 -0.000039791 -0.000004096 38 1 -0.000003840 0.000009027 -0.000000860 39 8 0.000157989 -0.000064133 0.000030055 40 1 0.000016280 -0.000002886 -0.000001620 41 8 -0.000044865 0.000087814 -0.000054079 42 1 -0.000004999 0.000006887 -0.000005030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295424 RMS 0.000063783 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 07:49:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 300 Point Number: 152 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.464224 -0.259065 -1.154719 2 6 1.620484 -0.440966 0.678381 3 6 2.869794 -0.409620 1.305593 4 6 0.498279 -0.617591 1.492380 5 6 2.990410 -0.537168 2.681982 6 6 0.616254 -0.730485 2.870370 7 6 1.862716 -0.690446 3.473584 8 8 -0.313302 -0.478982 -1.104896 9 14 -1.652179 0.374523 -1.342453 10 1 1.168204 1.042477 -1.588425 11 6 1.507105 -1.846143 -2.121617 12 6 3.288246 -0.000851 -1.601023 13 6 -2.418330 0.963177 0.247368 14 6 -3.416630 0.231351 0.895571 15 6 -1.918430 2.102214 0.884957 16 6 -3.894991 0.619872 2.140364 17 6 -2.393488 2.496793 2.127818 18 6 -3.381712 1.752373 2.758306 19 1 -3.823237 -0.652560 0.417690 20 1 -1.138809 2.685929 0.406066 21 1 -4.668715 0.040649 2.628924 22 1 -1.991025 3.380927 2.606233 23 1 -3.751928 2.056287 3.729554 24 1 3.238691 0.473299 -2.589382 25 1 3.826461 0.697277 -0.960795 26 6 2.916559 -2.162047 -2.615407 27 6 3.916375 -1.375172 -1.758229 28 1 1.956328 -0.779933 4.548472 29 1 3.775568 -0.286308 0.734337 30 1 -0.482103 -0.667431 1.052205 31 1 3.114465 -3.233836 -2.589185 32 1 3.019214 -1.839477 -3.653691 33 1 4.033037 -1.866029 -0.787768 34 1 1.122505 -2.595397 -1.427225 35 1 0.775710 -1.766674 -2.923296 36 1 3.974045 -0.510873 3.133194 37 1 -0.278675 -0.851230 3.467717 38 1 4.900427 -1.349753 -2.229003 39 8 -1.226342 1.664330 -2.272247 40 1 -1.919772 2.282558 -2.513468 41 8 -2.807579 -0.543101 -2.060310 42 1 -2.510468 -1.211110 -2.682109 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 16.94061 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. Point Number153 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 07:49:31 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.462705 -0.259487 -1.154485 2 6 0 1.620592 -0.441025 0.678440 3 6 0 2.870072 -0.404539 1.305011 4 6 0 0.499501 -0.623290 1.492780 5 6 0 2.991994 -0.532647 2.681230 6 6 0 0.618791 -0.737158 2.870588 7 6 0 1.865402 -0.692077 3.473184 8 8 0 -0.314495 -0.481074 -1.103793 9 14 0 -1.652213 0.374110 -1.342228 10 1 0 1.165281 1.041832 -1.587942 11 6 0 1.506787 -1.847477 -2.119886 12 6 0 3.285886 0.000526 -1.602697 13 6 0 -2.418372 0.963567 0.247162 14 6 0 -3.418465 0.233453 0.894511 15 6 0 -1.916935 2.101684 0.885172 16 6 0 -3.897106 0.622759 2.138944 17 6 0 -2.392292 2.497055 2.127660 18 6 0 -3.382320 1.754342 2.757323 19 1 0 -3.826286 -0.649682 0.416227 20 1 0 -1.135942 2.684056 0.406874 21 1 0 -4.672238 0.044893 2.626881 22 1 0 -1.988677 3.380476 2.606424 23 1 0 -3.752782 2.058877 3.728284 24 1 0 3.234694 0.472846 -2.591867 25 1 0 3.823612 0.700693 -0.964287 26 6 0 2.916555 -2.162873 -2.613184 27 6 0 3.915773 -1.373154 -1.757851 28 1 0 1.959954 -0.782254 4.547932 29 1 0 3.774954 -0.276751 0.733321 30 1 0 -0.480891 -0.676719 1.052856 31 1 0 3.115639 -3.234386 -2.584773 32 1 0 3.018720 -1.842368 -3.652153 33 1 0 4.033564 -1.862019 -0.786521 34 1 0 1.122504 -2.596321 -1.424892 35 1 0 0.775495 -1.769242 -2.921788 36 1 0 3.975706 -0.502213 3.132005 37 1 0 -0.275251 -0.862464 3.468323 38 1 0 4.899547 -1.347303 -2.229179 39 8 0 -1.223748 1.663283 -2.271741 40 1 0 -1.916155 2.282252 -2.513986 41 8 0 -2.808374 -0.541691 -2.061140 42 1 0 -2.511889 -1.209417 -2.683543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848648 0.000000 3 C 2.837400 1.398257 0.000000 4 C 2.840444 1.397574 2.388036 0.000000 5 C 4.138363 2.429054 1.387536 2.762816 0.000000 6 C 4.140238 2.428335 2.762234 1.387643 2.389513 7 C 4.665256 2.816656 2.406868 2.406745 1.386296 8 O 1.791678 2.631068 3.993702 2.724886 5.026124 9 Si 3.184244 3.931768 5.297663 3.696207 6.211206 10 H 1.403488 2.746391 3.656157 3.564652 4.903234 11 C 1.858939 3.133957 3.958602 3.945201 5.194741 12 C 1.895386 2.858628 2.965087 4.211302 4.326971 13 C 4.303863 4.297920 5.564028 3.547345 6.118448 14 C 5.316690 5.088585 6.334133 4.054921 6.698750 15 C 4.599706 4.361446 5.419673 3.692402 5.853470 16 C 6.352370 5.806005 6.895324 4.615227 7.006335 17 C 5.764720 5.180327 6.065350 4.301405 6.202908 18 C 6.544617 5.845556 6.772178 4.724483 6.772591 19 H 5.531077 5.457177 6.759530 4.457813 7.185602 20 H 4.225548 4.175927 5.137531 3.846089 5.706114 21 H 7.213106 6.605471 7.670448 5.336622 7.686153 22 H 6.269435 5.598913 6.295035 4.843695 6.334447 23 H 7.511161 6.665148 7.470131 5.502127 7.300980 24 H 2.396315 3.759707 4.011036 5.036580 5.373591 25 H 2.555778 2.975797 2.698238 4.340486 3.937323 26 C 2.804347 3.934345 4.294898 5.007136 5.540230 27 C 2.760769 3.474512 3.378288 4.774915 4.611427 28 H 5.747878 3.899304 3.389325 3.390007 2.147553 29 H 2.985063 2.161313 1.077947 3.380157 2.114914 30 H 2.970522 2.147550 3.371442 1.075898 3.838397 31 H 3.691604 4.548252 4.816509 5.503493 5.919922 32 H 3.341413 4.761571 5.163615 5.856872 6.467443 33 H 3.051692 3.160343 2.802225 4.383978 3.857123 34 H 2.376899 3.052441 3.912834 3.576841 4.961248 35 H 2.423836 3.929376 4.910753 4.569222 6.151085 36 H 4.974744 3.401512 2.137726 3.845221 1.082504 37 H 4.975382 3.399305 3.844824 2.135466 3.376859 38 H 3.761674 4.475169 4.183069 5.808406 5.330529 39 O 3.487454 4.606729 5.816219 4.729653 6.864875 40 H 4.441326 5.487842 6.686670 5.507426 7.681397 41 O 4.375361 5.208760 6.602616 4.855825 7.492291 42 H 4.363231 5.382449 6.746991 5.182054 7.715668 6 7 8 9 10 6 C 0.000000 7 C 1.385350 0.000000 8 O 4.090514 5.073971 0.000000 9 Si 4.913267 6.057934 1.605516 0.000000 10 H 4.831351 5.395517 2.177930 2.905942 0.000000 11 C 5.189043 5.722410 2.493304 3.939477 2.957651 12 C 5.260024 5.316205 3.666549 4.959055 2.362520 13 C 4.358806 5.612405 2.887624 1.860275 4.026947 14 C 4.598521 5.951924 3.760106 2.853494 5.275109 15 C 4.293112 5.367400 3.632415 2.831237 4.091410 16 C 4.772631 6.059331 4.956702 4.149690 6.300243 17 C 4.480926 5.487162 4.860944 4.134578 5.345998 18 C 4.714795 5.834039 5.414504 4.658823 6.330061 19 H 5.078410 6.460812 3.830348 2.977735 5.638586 20 H 4.566583 5.459725 3.602074 2.943084 3.460031 21 H 5.354062 6.633256 5.760599 4.998276 7.268786 22 H 4.880941 5.673701 5.610719 4.974264 5.745382 23 H 5.259667 6.260735 6.451522 5.741160 7.313274 24 H 6.176202 6.325887 3.964980 5.045117 2.369406 25 H 5.200438 5.046339 4.305805 5.498559 2.751735 26 C 6.114257 6.349176 3.942892 5.378221 3.793181 27 C 5.718132 5.659648 4.372501 5.850482 3.664183 28 H 2.148077 1.082661 6.099657 7.005634 6.450407 29 H 3.839434 3.365373 4.487797 5.846851 3.733272 30 H 2.125348 3.370952 2.171888 2.865775 3.554872 31 H 6.498566 6.687696 4.641104 6.107174 4.804541 32 H 7.037563 7.309154 4.411075 5.662698 4.001851 33 H 5.128395 4.920851 4.573105 6.134912 4.159529 34 H 4.707585 5.307465 2.577273 4.065630 3.642056 35 H 5.885692 6.576006 2.480435 3.603156 3.135796 36 H 3.375266 2.146121 6.028951 7.242940 5.706178 37 H 1.082728 2.147429 4.588163 5.154274 5.591716 38 H 6.686163 6.492480 5.403987 6.831948 4.479275 39 O 5.966625 6.935036 2.605592 1.646069 2.561491 40 H 6.673562 7.680691 3.491408 2.254703 3.448397 41 O 6.008794 7.245381 2.672007 1.640803 4.303649 42 H 6.393164 7.571895 2.802612 2.246269 4.448599 11 12 13 14 15 11 C 0.000000 12 C 2.616828 0.000000 13 C 5.376965 6.073548 0.000000 14 C 6.137993 7.158115 1.397252 0.000000 15 C 6.028940 6.137891 1.397786 2.396866 0.000000 16 C 7.310386 8.122956 2.425210 1.388982 2.771325 17 C 7.219377 7.238088 2.426630 2.774451 1.387825 18 C 7.788686 8.157856 2.802753 2.405094 2.402696 19 H 6.025632 7.421712 2.147877 1.083975 3.381648 20 H 5.822656 5.549078 2.151794 3.384251 1.085300 21 H 8.018304 9.012382 3.403959 2.146767 3.854301 22 H 7.866878 7.547303 3.404733 3.857291 2.145499 23 H 8.782012 9.066366 3.885686 3.387360 3.384590 24 H 2.931267 1.097344 6.344923 7.515095 6.425122 25 H 3.632665 1.089472 6.363889 7.491403 6.191701 26 C 1.526521 2.416151 6.813051 7.627502 7.334001 27 C 2.481787 1.519153 7.042850 7.962867 7.285640 28 H 6.767559 6.340432 6.380772 6.580770 6.063265 29 H 3.968948 2.402717 6.334984 7.213290 6.170706 30 H 3.922732 4.658243 2.663365 3.079419 3.132071 31 H 2.174406 3.384983 7.501197 8.174707 8.114245 32 H 2.152629 2.769098 7.255336 8.149757 7.778403 33 H 2.857040 2.166620 7.118983 7.921465 7.342612 34 H 1.091539 3.384589 5.292105 5.831608 6.053581 35 H 1.088098 3.342775 5.264150 6.013670 6.060214 36 H 5.957151 4.811029 7.166245 7.760241 6.822885 37 H 5.947603 6.256332 4.278228 4.207771 4.260748 38 H 3.431172 2.193861 8.063767 9.024719 8.249796 39 O 4.450203 4.852749 2.874301 4.109300 3.261718 40 H 5.378337 5.753082 3.100821 4.251160 3.403951 41 O 4.508785 6.135485 2.783193 3.115916 4.057444 42 H 4.107868 6.020496 3.649608 3.963108 4.904395 16 17 18 19 20 16 C 0.000000 17 C 2.403660 0.000000 18 C 1.388480 1.388616 0.000000 19 H 2.142866 3.858406 3.384843 0.000000 20 H 3.856558 2.138805 3.381596 4.283905 0.000000 21 H 1.082978 3.385333 2.145488 2.466791 4.939535 22 H 3.386096 1.082845 2.146934 4.941249 2.459711 23 H 2.146920 2.145910 1.082935 4.279183 4.274396 24 H 8.559534 7.618026 8.604705 7.756683 5.743201 25 H 8.321394 7.171088 8.178387 7.889884 5.514616 26 C 8.761761 8.507314 9.157661 7.545395 7.002586 27 C 8.955990 8.358672 9.134013 8.074002 6.831311 28 H 6.487098 5.962686 6.179037 7.111198 6.224809 29 H 7.851458 6.904570 7.710285 7.616986 5.743679 30 H 3.812972 3.857654 4.151332 3.405539 3.484422 31 H 9.293528 9.240873 9.780024 7.992310 7.877427 32 H 9.351059 9.028614 9.746334 8.051604 7.363792 33 H 8.810675 8.293708 8.979546 8.043234 6.986758 34 H 6.946934 7.135607 7.530779 5.627579 6.028128 35 H 7.291493 7.330285 7.871173 5.794148 5.879239 36 H 8.014543 7.110254 7.705386 8.262462 6.611172 37 H 4.134123 4.191135 4.123964 4.687261 4.763514 38 H 10.017123 9.323736 10.152573 9.144671 7.721902 39 O 5.261528 4.627678 5.473501 4.398657 2.867868 40 H 5.322390 4.670944 5.496820 4.564097 3.049853 41 O 4.492437 5.191642 5.368311 2.680514 4.392444 42 H 5.341542 6.074529 6.256560 3.413139 5.157813 21 22 23 24 25 21 H 0.000000 22 H 4.281125 0.000000 23 H 2.472776 2.473309 0.000000 24 H 9.483567 7.922131 9.554298 0.000000 25 H 9.246947 7.328979 9.014800 1.745782 0.000000 26 C 9.482737 9.057281 10.125090 2.654935 3.426605 27 C 9.746315 8.746796 10.034104 2.137093 2.222403 28 H 6.954177 6.057183 6.432666 7.360501 6.004741 29 H 8.662798 7.078366 8.431593 3.451181 1.959499 30 H 4.534938 4.598677 5.034547 5.330205 4.949230 31 H 9.928043 9.836614 10.726067 3.709149 4.314168 32 H 10.106377 9.566709 10.749130 2.555594 3.786770 33 H 9.543512 8.675438 9.817539 3.057624 2.577435 34 H 7.547974 7.851947 8.484957 3.904223 4.287008 35 H 7.984773 8.044960 8.909727 3.344169 4.384450 36 H 8.679943 7.136202 8.163593 5.853422 4.271969 37 H 4.567802 4.656312 4.549179 7.129423 6.236358 38 H 10.823059 9.653113 11.043379 2.493235 2.636641 39 O 6.205463 5.227846 6.523251 4.625724 5.302061 40 H 6.247422 5.237362 6.510685 5.459969 6.152059 41 O 5.078938 6.151541 6.416563 6.150579 6.835923 42 H 5.868646 7.023149 7.302950 5.988457 6.836880 26 27 28 29 30 26 C 0.000000 27 C 1.534173 0.000000 28 H 7.355459 6.628521 0.000000 29 H 3.936166 2.725412 4.254529 0.000000 30 H 5.214513 5.264575 4.264319 4.286525 0.000000 31 H 1.090220 2.188195 7.630468 4.493557 5.719182 32 H 1.092071 2.147847 8.335840 4.717566 5.978556 33 H 2.162157 1.093776 5.824272 2.211306 5.016827 34 H 2.195116 3.067466 6.298157 4.132043 3.520651 35 H 2.198709 3.372385 7.627176 4.958236 4.309282 36 H 6.073449 4.967174 2.479220 2.417606 4.920831 37 H 6.990237 6.718510 2.483572 4.922139 2.431310 38 H 2.178273 1.091160 7.408760 3.344727 6.338025 39 O 5.647846 5.991552 7.913567 6.146637 4.132843 40 H 6.566892 6.924241 8.618939 7.034360 4.851583 41 O 5.975601 6.782143 8.153199 7.156774 3.890036 42 H 5.511990 6.496041 8.513171 7.215900 4.285953 31 32 33 34 35 31 H 0.000000 32 H 1.756817 0.000000 33 H 2.441248 3.040089 0.000000 34 H 2.392705 3.020724 3.069363 0.000000 35 H 2.781457 2.360263 3.896536 1.745043 0.000000 36 H 6.394219 6.981163 4.148163 5.769866 6.963844 37 H 7.332402 7.906430 6.137483 5.376200 6.539100 38 H 2.621041 2.409866 1.759580 4.058691 4.203040 39 O 6.550986 5.673945 6.501766 4.936221 4.025140 40 H 7.467078 6.531532 7.453743 5.849791 4.881176 41 O 6.528302 6.178844 7.083787 4.480861 3.884805 42 H 5.981582 5.650351 6.845987 4.088584 3.343210 36 37 38 39 40 36 H 0.000000 37 H 4.279430 0.000000 38 H 5.505447 7.712012 0.000000 39 O 7.805393 6.342506 6.823502 0.000000 40 H 8.622325 6.954842 7.727133 0.959809 0.000000 41 O 8.543656 6.090531 7.751729 2.723473 2.995960 42 H 8.741259 6.555027 7.426630 3.175105 3.546181 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765719 0.2117071 0.1540628 Leave Link 202 at Sat Mar 3 07:49:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6624415702 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031507423 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6592908279 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 389.055 Ang**2 GePol: Cavity volume = 490.070 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151051744 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6441856535 Hartrees. Leave Link 301 at Sat Mar 3 07:49:32 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44583 LenP2D= 96430. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.06D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 07:49:35 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 07:49:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000034 -0.000010 Rot= 1.000000 0.000075 -0.000038 -0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45992562421 Leave Link 401 at Sat Mar 3 07:49:44 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2476 698. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 5.75D-14 for 1735 1203. E= -1479.00398108013 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00398108013 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 3.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.85D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00402938078 Delta-E= -0.000048300650 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00402938078 IErMin= 2 ErrMin= 6.46D-05 ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 3.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.37D-04 DE=-4.83D-05 OVMax= 4.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.12D+00 E= -1479.00403233843 Delta-E= -0.000002957647 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00403233843 IErMin= 3 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-01 0.760D-01 0.945D+00 Coeff: -0.212D-01 0.760D-01 0.945D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=5.29D-05 DE=-2.96D-06 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 1.13D+00 1.04D+00 E= -1479.00403246664 Delta-E= -0.000000128215 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00403246664 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.114D+00 0.537D+00 0.575D+00 Coeff: 0.210D-02-0.114D+00 0.537D+00 0.575D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=3.27D-05 DE=-1.28D-07 OVMax= 4.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 1.00D+00 1.14D+00 1.14D+00 6.97D-01 E= -1479.00403254078 Delta-E= -0.000000074137 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00403254078 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 9.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.510D-01 0.117D+00 0.213D+00 0.719D+00 Coeff: 0.263D-02-0.510D-01 0.117D+00 0.213D+00 0.719D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.47D-06 DE=-7.41D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.49D-01 8.05D-01 E= -1479.00403254414 Delta-E= -0.000000003363 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00403254414 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.741D-02-0.806D-02 0.216D-01 0.247D+00 0.746D+00 Coeff: 0.729D-03-0.741D-02-0.806D-02 0.216D-01 0.247D+00 0.746D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=1.43D-06 DE=-3.36D-09 OVMax= 3.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.53D-01 8.85D-01 CP: 9.35D-01 E= -1479.00403254410 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.00403254414 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.380D-02-0.194D-01-0.188D-01 0.130D-01 0.318D+00 Coeff-Com: 0.704D+00 Coeff: -0.329D-04 0.380D-02-0.194D-01-0.188D-01 0.130D-01 0.318D+00 Coeff: 0.704D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=4.86D-07 DE= 4.05D-11 OVMax= 1.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.27D-09 CP: 1.00D+00 1.14D+00 1.17D+00 7.57D-01 8.92D-01 CP: 1.01D+00 8.78D-01 E= -1479.00403254432 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00403254432 IErMin= 8 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04 0.225D-02-0.833D-02-0.985D-02-0.982D-02 0.937D-01 Coeff-Com: 0.309D+00 0.623D+00 Coeff: -0.635D-04 0.225D-02-0.833D-02-0.985D-02-0.982D-02 0.937D-01 Coeff: 0.309D+00 0.623D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=1.37D-07 DE=-2.19D-10 OVMax= 4.24D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00403254 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0036 KE= 1.473735433777D+03 PE=-7.572710612049D+03 EE= 2.573326960075D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 08:05:43 2018, MaxMem= 3087007744 cpu: 11456.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:05:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62310379D+02 Leave Link 801 at Sat Mar 3 08:05:44 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:05:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:05:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:05:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:05:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44583 LenP2D= 96430. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sat Mar 3 08:06:06 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:06:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:10:51 2018, MaxMem= 3087007744 cpu: 3412.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.53242176D-01-1.81076112D-01 9.90748193D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000159643 -0.000044667 0.000020481 2 6 0.000002597 -0.000003759 0.000012517 3 6 0.000004497 0.000214591 -0.000031550 4 6 0.000059925 -0.000238321 0.000004565 5 6 0.000052165 0.000188043 -0.000019544 6 6 0.000111697 -0.000281620 0.000014022 7 6 0.000113026 -0.000066476 -0.000032128 8 8 -0.000065881 -0.000112400 0.000056098 9 14 -0.000003916 -0.000041358 0.000022714 10 1 -0.000009297 -0.000003228 0.000001924 11 6 -0.000011290 -0.000056346 0.000072063 12 6 -0.000094775 0.000057192 -0.000070771 13 6 -0.000002425 0.000014642 -0.000004264 14 6 -0.000075947 0.000090720 -0.000045259 15 6 0.000065702 -0.000024924 0.000010744 16 6 -0.000090619 0.000124687 -0.000057448 17 6 0.000050167 0.000009441 -0.000003344 18 6 -0.000023928 0.000085847 -0.000042501 19 1 -0.000009838 0.000011605 -0.000004937 20 1 0.000008598 -0.000008769 0.000004075 21 1 -0.000010579 0.000017189 -0.000008271 22 1 0.000007737 -0.000002775 0.000000705 23 1 -0.000002920 0.000009523 -0.000004706 24 1 -0.000013024 -0.000003297 -0.000006102 25 1 -0.000011937 0.000009153 -0.000014594 26 6 0.000004116 -0.000037326 0.000094713 27 6 -0.000025077 0.000081831 0.000017576 28 1 0.000013300 -0.000008070 -0.000003088 29 1 -0.000015621 0.000032513 0.000002308 30 1 0.000013683 -0.000031696 0.000002618 31 1 0.000003728 0.000001585 0.000015599 32 1 -0.000001099 -0.000011291 0.000007920 33 1 0.000001105 0.000015512 0.000001635 34 1 0.000000127 -0.000002916 0.000008200 35 1 0.000000094 -0.000009233 0.000005809 36 1 -0.000006044 0.000030299 -0.000005722 37 1 0.000025282 -0.000038431 -0.000005232 38 1 -0.000003232 0.000008120 -0.000000463 39 8 0.000134562 -0.000056291 0.000029437 40 1 0.000013618 -0.000002592 -0.000000692 41 8 -0.000043528 0.000076553 -0.000041003 42 1 -0.000005107 0.000006740 -0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281620 RMS 0.000059873 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:10:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 300 Point Number: 153 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.462705 -0.259487 -1.154485 2 6 1.620592 -0.441025 0.678440 3 6 2.870072 -0.404539 1.305011 4 6 0.499501 -0.623290 1.492780 5 6 2.991994 -0.532647 2.681230 6 6 0.618791 -0.737158 2.870588 7 6 1.865402 -0.692077 3.473184 8 8 -0.314495 -0.481074 -1.103793 9 14 -1.652213 0.374110 -1.342228 10 1 1.165281 1.041832 -1.587942 11 6 1.506787 -1.847477 -2.119886 12 6 3.285886 0.000526 -1.602697 13 6 -2.418372 0.963567 0.247162 14 6 -3.418465 0.233453 0.894511 15 6 -1.916935 2.101684 0.885172 16 6 -3.897106 0.622759 2.138944 17 6 -2.392292 2.497055 2.127660 18 6 -3.382320 1.754342 2.757323 19 1 -3.826286 -0.649682 0.416227 20 1 -1.135942 2.684056 0.406874 21 1 -4.672238 0.044893 2.626881 22 1 -1.988677 3.380476 2.606424 23 1 -3.752782 2.058877 3.728284 24 1 3.234694 0.472846 -2.591867 25 1 3.823612 0.700693 -0.964287 26 6 2.916555 -2.162873 -2.613184 27 6 3.915773 -1.373154 -1.757851 28 1 1.959954 -0.782254 4.547932 29 1 3.774954 -0.276751 0.733321 30 1 -0.480891 -0.676719 1.052856 31 1 3.115639 -3.234386 -2.584773 32 1 3.018720 -1.842368 -3.652153 33 1 4.033564 -1.862019 -0.786521 34 1 1.122504 -2.596321 -1.424892 35 1 0.775495 -1.769242 -2.921788 36 1 3.975706 -0.502213 3.132005 37 1 -0.275251 -0.862464 3.468323 38 1 4.899547 -1.347303 -2.229179 39 8 -1.223748 1.663283 -2.271741 40 1 -1.916155 2.282252 -2.513986 41 8 -2.808374 -0.541691 -2.061140 42 1 -2.511889 -1.209417 -2.683543 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 17.05211 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. Point Number154 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:10:52 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.461279 -0.259895 -1.154349 2 6 0 1.620699 -0.441058 0.678408 3 6 0 2.870282 -0.399370 1.304419 4 6 0 0.500710 -0.629048 1.493009 5 6 0 2.993429 -0.528044 2.680475 6 6 0 0.621235 -0.743900 2.870640 7 6 0 1.867928 -0.693698 3.472702 8 8 0 -0.315602 -0.483063 -1.102870 9 14 0 -1.652268 0.373690 -1.341958 10 1 0 1.162518 1.041200 -1.587608 11 6 0 1.506559 -1.848848 -2.118159 12 6 0 3.283650 0.001833 -1.604389 13 6 0 -2.418347 0.963903 0.247070 14 6 0 -3.420347 0.235626 0.893512 15 6 0 -1.915287 2.101052 0.885516 16 6 0 -3.899309 0.625799 2.137544 17 6 0 -2.390983 2.497297 2.127586 18 6 0 -3.382944 1.756423 2.756368 19 1 0 -3.829451 -0.646691 0.414811 20 1 0 -1.132832 2.681983 0.407851 21 1 0 -4.675945 0.049390 2.624815 22 1 0 -1.986157 3.379971 2.606707 23 1 0 -3.753692 2.061648 3.727003 24 1 0 3.230892 0.472275 -2.594390 25 1 0 3.820865 0.704048 -0.967801 26 6 0 2.916659 -2.163800 -2.610877 27 6 0 3.915259 -1.371227 -1.757390 28 1 0 1.963362 -0.784568 4.547315 29 1 0 3.774280 -0.267048 0.732357 30 1 0 -0.479644 -0.686142 1.053275 31 1 0 3.116886 -3.235034 -2.580216 32 1 0 3.018396 -1.845416 -3.650539 33 1 0 4.034119 -1.858045 -0.785161 34 1 0 1.122548 -2.597229 -1.422532 35 1 0 0.775410 -1.771883 -2.920323 36 1 0 3.977169 -0.493408 3.130880 37 1 0 -0.271927 -0.873846 3.468698 38 1 0 4.898776 -1.345003 -2.229230 39 8 0 -1.221443 1.662299 -2.271212 40 1 0 -1.912921 2.281994 -2.514243 41 8 0 -2.809195 -0.540396 -2.061775 42 1 0 -2.513354 -1.207771 -2.684861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848576 0.000000 3 C 2.837302 1.398243 0.000000 4 C 2.840330 1.397602 2.388135 0.000000 5 C 4.138268 2.429038 1.387534 2.762956 0.000000 6 C 4.140105 2.428275 2.762238 1.387654 2.389573 7 C 4.665099 2.816563 2.406822 2.406792 1.386296 8 O 1.791581 2.631345 3.993983 2.725117 5.026471 9 Si 3.182893 3.931668 5.296640 3.698356 6.210925 10 H 1.403503 2.746243 3.654521 3.566220 4.902172 11 C 1.858965 3.133000 3.959138 3.942104 5.194439 12 C 1.895276 2.858797 2.965300 4.211489 4.327245 13 C 4.302691 4.298123 5.562921 3.551162 6.118389 14 C 5.316912 5.090807 6.335935 4.059772 6.701713 15 C 4.597425 4.359864 5.415649 3.695881 5.850600 16 C 6.352710 5.808421 6.897277 4.620631 7.009705 17 C 5.763083 5.179540 6.062111 4.305648 6.200828 18 C 6.544138 5.846647 6.771885 4.729621 6.773676 19 H 5.532061 5.460394 6.763060 4.462411 7.190202 20 H 4.221911 4.172352 5.130642 3.848241 5.700450 21 H 7.214101 6.608840 7.674006 5.342192 7.691282 22 H 6.267295 5.597143 6.290021 4.847377 6.330427 23 H 7.510865 6.666449 7.470110 5.507314 7.302422 24 H 2.396105 3.760067 4.011299 5.037225 5.374125 25 H 2.555706 2.976911 2.698912 4.342368 3.938606 26 C 2.804364 3.932779 4.294754 5.003414 5.538952 27 C 2.760567 3.473231 3.378041 4.772323 4.610354 28 H 5.747725 3.899212 3.389285 3.390032 2.147541 29 H 2.984909 2.161273 1.077951 3.380221 2.114949 30 H 2.970265 2.147564 3.371545 1.075974 3.838621 31 H 3.691284 4.545713 4.815828 5.497882 5.917593 32 H 3.342072 4.760836 5.163777 5.854432 6.466670 33 H 3.051210 3.158240 2.801535 4.380122 3.855200 34 H 2.376928 3.051422 3.914258 3.572226 4.961490 35 H 2.423878 3.928928 4.911286 4.567169 6.151071 36 H 4.974678 3.401515 2.137756 3.845359 1.082501 37 H 4.975289 3.399273 3.844828 2.135471 3.376896 38 H 3.761544 4.474066 4.182785 5.806087 5.329443 39 O 3.484137 4.604578 5.811870 4.731326 6.861629 40 H 4.437989 5.485846 6.682135 5.509796 7.678130 41 O 4.374820 5.209840 6.603606 4.857965 7.493967 42 H 4.363330 5.384220 6.749179 5.184024 7.718389 6 7 8 9 10 6 C 0.000000 7 C 1.385367 0.000000 8 O 4.090780 5.074252 0.000000 9 Si 4.915669 6.059047 1.605573 0.000000 10 H 4.832757 5.395759 2.177887 2.903263 0.000000 11 C 5.185829 5.720375 2.493281 3.939588 2.958416 12 C 5.260271 5.316473 3.666232 4.956857 2.362153 13 C 4.363344 5.614668 2.887487 1.860171 4.024253 14 C 4.604660 5.956654 3.760518 2.853505 5.273287 15 C 4.297489 5.368135 3.631848 2.831006 4.088094 16 C 4.780045 6.065043 4.957097 4.149661 6.298525 17 C 4.486752 5.489090 4.860617 4.134385 5.343243 18 C 4.722089 5.838483 5.414573 4.658698 6.327946 19 H 5.084206 6.466300 3.831091 2.977841 5.637235 20 H 4.569328 5.458305 3.601064 2.942764 3.455815 21 H 5.361889 6.640284 5.761226 4.998307 7.267451 22 H 4.886151 5.674390 5.610236 4.974049 5.742498 23 H 5.267300 6.265717 6.451642 5.741041 7.311329 24 H 6.177049 6.326671 3.964206 5.042178 2.369695 25 H 5.202674 5.048339 4.305559 5.495845 2.750389 26 C 6.110001 6.345941 3.942902 5.378114 3.794221 27 C 5.715137 5.657249 4.372347 5.849332 3.664180 28 H 2.148068 1.082662 6.099932 7.006988 6.450741 29 H 3.839444 3.365368 4.487968 5.844720 3.730288 30 H 2.125579 3.371169 2.171891 2.869744 3.557340 31 H 6.491984 6.682522 4.640891 6.107455 4.805310 32 H 7.034592 7.306886 4.411594 5.662957 4.004062 33 H 5.123863 4.917061 4.572919 6.133976 4.158802 34 H 4.702921 5.304935 2.576850 4.066012 3.642391 35 H 5.883516 6.574713 2.480826 3.603934 3.136785 36 H 3.375316 2.146125 6.029314 7.242147 5.704508 37 H 1.082727 2.147429 4.588447 5.157916 5.593859 38 H 6.683364 6.490167 5.403829 6.830618 4.479427 39 O 5.968576 6.934514 2.605408 1.646097 2.556629 40 H 6.676447 7.680695 3.491267 2.254732 3.443334 41 O 6.011488 7.247719 2.672226 1.640783 4.301254 42 H 6.395656 7.574661 2.803215 2.246303 4.446783 11 12 13 14 15 11 C 0.000000 12 C 2.616683 0.000000 13 C 5.376873 6.071757 0.000000 14 C 6.139186 7.158054 1.397240 0.000000 15 C 6.027670 6.134761 1.397781 2.396890 0.000000 16 C 7.311518 8.123195 2.425172 1.388977 2.771334 17 C 7.218459 7.235774 2.426600 2.774470 1.387816 18 C 7.788853 8.157099 2.802697 2.405089 2.402681 19 H 6.027779 7.422530 2.147874 1.083976 3.381668 20 H 5.820270 5.544152 2.151790 3.384266 1.085303 21 H 8.020129 9.013521 3.403932 2.146770 3.854311 22 H 7.865365 7.544270 3.404712 3.857310 2.145496 23 H 8.782263 9.065912 3.885631 3.387351 3.384573 24 H 2.930484 1.097361 6.342672 7.514017 6.422291 25 H 3.632714 1.089472 6.361698 7.491265 6.187879 26 C 1.526548 2.416126 6.812684 7.628606 7.332218 27 C 2.481958 1.519089 7.041679 7.963691 7.282646 28 H 6.765346 6.340744 6.383465 6.586000 6.064610 29 H 3.971157 2.402789 6.332406 7.213966 6.164619 30 H 3.918531 4.658204 2.670427 3.085922 3.139691 31 H 2.174434 3.384871 7.500895 8.176044 8.112206 32 H 2.152638 2.769371 7.255466 8.150861 7.777636 33 H 2.857539 2.166445 7.117808 7.922781 7.339008 34 H 1.091529 3.385048 5.292179 5.833269 6.052220 35 H 1.088103 3.342008 5.264691 6.014965 6.060023 36 H 5.957646 4.811341 7.165384 7.762767 6.818645 37 H 5.943619 6.256608 4.285245 4.216048 4.268897 38 H 3.431230 2.193861 8.062468 9.025393 8.246720 39 O 4.448997 4.847439 2.874383 4.109264 3.261726 40 H 5.377135 5.747288 3.101237 4.251206 3.404572 41 O 4.510095 6.134001 2.783244 3.115998 4.057443 42 H 4.109967 6.019620 3.649851 3.963684 4.904446 16 17 18 19 20 16 C 0.000000 17 C 2.403675 0.000000 18 C 1.388483 1.388614 0.000000 19 H 2.142876 3.858425 3.384850 0.000000 20 H 3.856570 2.138818 3.381598 4.283909 0.000000 21 H 1.082979 3.385342 2.145488 2.466819 4.939548 22 H 3.386108 1.082846 2.146934 4.941270 2.459740 23 H 2.146915 2.145904 1.082935 4.279188 4.274400 24 H 8.558887 7.615986 8.603632 7.756018 5.739194 25 H 8.321681 7.168278 8.177518 7.890719 5.508517 26 C 8.762807 8.505875 9.157536 7.547609 6.999479 27 C 8.956902 8.356267 9.133453 8.076134 6.826419 28 H 6.493615 5.965404 6.184425 7.117111 6.224030 29 H 7.852114 6.899183 7.708237 7.619822 5.734269 30 H 3.819809 3.865442 4.158822 3.410337 3.491059 31 H 9.294638 9.239028 9.779651 7.995080 7.873991 32 H 9.352189 9.028136 9.746735 8.053385 7.362103 33 H 8.811979 8.290659 8.978843 8.046306 6.980867 34 H 6.948460 7.134593 7.531065 5.630517 6.025539 35 H 7.292729 7.330301 7.871827 5.796026 5.878354 36 H 8.017371 7.106635 7.705405 8.267033 6.603795 37 H 4.144732 4.201617 4.135717 4.694017 4.770101 38 H 10.017938 9.321250 10.151942 9.146614 7.716936 39 O 5.261410 4.627577 5.473345 4.398620 2.867924 40 H 5.322391 4.671346 5.496957 4.563950 3.050764 41 O 4.492510 5.191650 5.368340 2.680616 4.392377 42 H 5.342139 6.074714 6.256965 3.413926 5.157606 21 22 23 24 25 21 H 0.000000 22 H 4.281128 0.000000 23 H 2.472762 2.473302 0.000000 24 H 9.483512 7.919830 9.553561 0.000000 25 H 9.248310 7.325242 9.014332 1.745731 0.000000 26 C 9.484635 9.055064 10.125054 2.654789 3.426636 27 C 9.748367 8.743336 10.033743 2.137154 2.222414 28 H 6.962175 6.058716 6.438832 7.361401 6.006896 29 H 8.665323 7.070825 8.429774 3.450958 1.958504 30 H 4.540890 4.606084 5.041682 5.330616 4.950934 31 H 9.930156 9.833794 10.725703 3.709088 4.314143 32 H 10.108077 9.565738 10.749625 2.555836 3.786925 33 H 9.546279 8.670946 9.817006 3.057592 2.577431 34 H 7.550373 7.850206 8.485314 3.903872 4.287904 35 H 7.986417 8.044619 8.910424 3.342435 4.383762 36 H 8.684878 7.130152 8.163938 5.853904 4.272882 37 H 4.578196 4.666538 4.561418 7.130415 6.238847 38 H 10.825034 9.649558 11.042970 2.493528 2.636608 39 O 6.205332 5.227742 6.523063 4.619945 5.295469 40 H 6.247299 5.237848 6.510772 5.453469 6.144729 41 O 5.079048 6.151536 6.416593 6.147506 6.833968 42 H 5.869405 7.023248 7.303393 5.985575 6.835618 26 27 28 29 30 26 C 0.000000 27 C 1.534215 0.000000 28 H 7.351922 6.625962 0.000000 29 H 3.938324 2.727255 4.254545 0.000000 30 H 5.210024 5.261592 4.264538 4.286548 0.000000 31 H 1.090217 2.188200 7.624769 4.496025 5.712630 32 H 1.092069 2.147844 8.333264 4.719362 5.975455 33 H 2.162277 1.093777 5.820282 2.213966 5.012710 34 H 2.195190 3.068297 6.295377 4.135815 3.514099 35 H 2.198705 3.372179 7.625721 4.959820 4.306213 36 H 6.073110 4.966848 2.479209 2.417709 4.921054 37 H 6.985148 6.715050 2.483526 4.922149 2.431593 38 H 2.178273 1.091159 7.406234 3.346263 6.335325 39 O 5.646086 5.987654 7.913435 6.140119 4.137348 40 H 6.565003 6.920010 8.619453 7.027253 4.857088 41 O 5.976818 6.782419 8.155795 7.157097 3.892504 42 H 5.514028 6.497230 8.516129 7.217803 4.287393 31 32 33 34 35 31 H 0.000000 32 H 1.756795 0.000000 33 H 2.441237 3.040105 0.000000 34 H 2.392575 3.020509 3.070810 0.000000 35 H 2.781905 2.360002 3.896861 1.745015 0.000000 36 H 6.393217 6.981032 4.147391 5.771350 6.964396 37 H 7.324522 7.902765 6.132372 5.370171 6.536280 38 H 2.621171 2.409640 1.759596 4.059400 4.202617 39 O 6.549843 5.672992 6.497853 4.935395 4.025216 40 H 7.465984 6.530281 7.449626 5.849164 4.881182 41 O 6.530566 6.179649 7.084976 4.483057 3.886265 42 H 5.985011 5.651494 6.848439 4.091925 3.345091 36 37 38 39 40 36 H 0.000000 37 H 4.279447 0.000000 38 H 5.505030 7.708731 0.000000 39 O 7.800977 6.346666 6.819290 0.000000 40 H 8.617623 6.960443 7.722407 0.959807 0.000000 41 O 8.545210 6.093854 7.751662 2.723359 2.995650 42 H 8.744144 6.557575 7.427390 3.174499 3.545151 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765311 0.2116989 0.1540803 Leave Link 202 at Sat Mar 3 08:10:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6632978106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031517044 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6601461062 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 389.097 Ang**2 GePol: Cavity volume = 490.075 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151076416 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6450384646 Hartrees. Leave Link 301 at Sat Mar 3 08:10:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 08:10:55 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:10:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000032 -0.000007 Rot= 1.000000 0.000077 -0.000039 -0.000007 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45995291643 Leave Link 401 at Sat Mar 3 08:11:04 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3424. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1959 309. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3424. Iteration 1 A^-1*A deviation from orthogonality is 4.83D-14 for 1734 1203. E= -1479.00400199808 DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00400199808 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.77D-04 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00405161464 Delta-E= -0.000049616561 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00405161464 IErMin= 2 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.38D-04 DE=-4.96D-05 OVMax= 4.36D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.12D+00 E= -1479.00405468078 Delta-E= -0.000003066141 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00405468078 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.709D-01 0.950D+00 Coeff: -0.210D-01 0.709D-01 0.950D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.67D-07 MaxDP=5.50D-05 DE=-3.07D-06 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.41D-07 CP: 1.00D+00 1.14D+00 1.05D+00 E= -1479.00405481306 Delta-E= -0.000000132281 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00405481306 IErMin= 4 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.115D+00 0.541D+00 0.572D+00 Coeff: 0.209D-02-0.115D+00 0.541D+00 0.572D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=3.38D-05 DE=-1.32D-07 OVMax= 4.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.14D+00 1.14D+00 6.91D-01 E= -1479.00405488966 Delta-E= -0.000000076599 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00405488966 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.508D-01 0.115D+00 0.211D+00 0.722D+00 Coeff: 0.264D-02-0.508D-01 0.115D+00 0.211D+00 0.722D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=7.75D-06 DE=-7.66D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.08D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.43D-01 8.06D-01 E= -1479.00405489278 Delta-E= -0.000000003118 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00405489278 IErMin= 6 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.706D-02-0.857D-02 0.207D-01 0.240D+00 0.754D+00 Coeff: 0.711D-03-0.706D-02-0.857D-02 0.207D-01 0.240D+00 0.754D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.27D-08 MaxDP=1.48D-06 DE=-3.12D-09 OVMax= 3.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.48D-01 8.85D-01 CP: 9.42D-01 E= -1479.00405489308 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00405489308 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04 0.379D-02-0.192D-01-0.184D-01 0.117D-01 0.321D+00 Coeff-Com: 0.702D+00 Coeff: -0.356D-04 0.379D-02-0.192D-01-0.184D-01 0.117D-01 0.321D+00 Coeff: 0.702D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=4.71D-07 DE=-2.98D-10 OVMax= 1.26D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00405489 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0036 KE= 1.473735588738D+03 PE=-7.572713515956D+03 EE= 2.573328833861D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 08:25:17 2018, MaxMem= 3087007744 cpu: 10172.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:25:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.62152372D+02 Leave Link 801 at Sat Mar 3 08:25:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:25:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:25:18 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:25:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:25:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96425. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sat Mar 3 08:25:40 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:25:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:30:26 2018, MaxMem= 3087007744 cpu: 3422.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52343287D-01-1.79807511D-01 9.83213682D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000141455 -0.000040873 0.000009348 2 6 0.000001549 -0.000003124 0.000009362 3 6 0.000001203 0.000207159 -0.000030752 4 6 0.000057199 -0.000227857 -0.000003865 5 6 0.000042012 0.000181209 -0.000016920 6 6 0.000101995 -0.000269313 0.000006857 7 6 0.000101251 -0.000062389 -0.000035037 8 8 -0.000057416 -0.000101366 0.000043416 9 14 -0.000006046 -0.000040182 0.000025970 10 1 -0.000008464 -0.000002813 0.000001197 11 6 -0.000007044 -0.000054604 0.000067597 12 6 -0.000084701 0.000051020 -0.000067492 13 6 -0.000000098 0.000011668 0.000000813 14 6 -0.000073582 0.000089218 -0.000040691 15 6 0.000068277 -0.000027511 0.000015326 16 6 -0.000089325 0.000124506 -0.000053220 17 6 0.000051285 0.000007691 0.000000875 18 6 -0.000022728 0.000086139 -0.000039665 19 1 -0.000009438 0.000011625 -0.000004532 20 1 0.000008457 -0.000009396 0.000004651 21 1 -0.000010065 0.000017562 -0.000008214 22 1 0.000007690 -0.000003120 0.000000913 23 1 -0.000002822 0.000009626 -0.000004625 24 1 -0.000011647 -0.000003450 -0.000006002 25 1 -0.000010852 0.000008462 -0.000013904 26 6 0.000008125 -0.000039537 0.000093040 27 6 -0.000020398 0.000073706 0.000020187 28 1 0.000012018 -0.000007579 -0.000003265 29 1 -0.000016388 0.000031099 0.000003026 30 1 0.000014236 -0.000030320 0.000001857 31 1 0.000003678 0.000001355 0.000015276 32 1 -0.000000425 -0.000011215 0.000007782 33 1 0.000001124 0.000014479 0.000001902 34 1 0.000000188 -0.000002716 0.000007832 35 1 0.000000542 -0.000008933 0.000005341 36 1 -0.000007473 0.000029162 -0.000005236 37 1 0.000026038 -0.000037302 -0.000006224 38 1 -0.000002582 0.000007216 -0.000000004 39 8 0.000113013 -0.000050342 0.000028975 40 1 0.000010865 -0.000001385 -0.000000118 41 8 -0.000042753 0.000065962 -0.000028598 42 1 -0.000005044 0.000006461 -0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269313 RMS 0.000056439 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:30:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 300 Point Number: 154 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.461279 -0.259895 -1.154349 2 6 1.620699 -0.441058 0.678408 3 6 2.870282 -0.399370 1.304419 4 6 0.500710 -0.629048 1.493009 5 6 2.993429 -0.528044 2.680475 6 6 0.621235 -0.743900 2.870640 7 6 1.867928 -0.693698 3.472702 8 8 -0.315602 -0.483063 -1.102870 9 14 -1.652268 0.373690 -1.341958 10 1 1.162518 1.041200 -1.587608 11 6 1.506559 -1.848848 -2.118159 12 6 3.283650 0.001833 -1.604389 13 6 -2.418347 0.963903 0.247070 14 6 -3.420347 0.235626 0.893512 15 6 -1.915287 2.101052 0.885516 16 6 -3.899309 0.625799 2.137544 17 6 -2.390983 2.497297 2.127586 18 6 -3.382944 1.756423 2.756368 19 1 -3.829451 -0.646691 0.414811 20 1 -1.132832 2.681983 0.407851 21 1 -4.675945 0.049390 2.624815 22 1 -1.986157 3.379971 2.606707 23 1 -3.753692 2.061648 3.727003 24 1 3.230892 0.472275 -2.594390 25 1 3.820865 0.704048 -0.967801 26 6 2.916659 -2.163800 -2.610877 27 6 3.915259 -1.371227 -1.757390 28 1 1.963362 -0.784568 4.547315 29 1 3.774280 -0.267048 0.732357 30 1 -0.479644 -0.686142 1.053275 31 1 3.116886 -3.235034 -2.580216 32 1 3.018396 -1.845416 -3.650539 33 1 4.034119 -1.858045 -0.785161 34 1 1.122548 -2.597229 -1.422532 35 1 0.775410 -1.771883 -2.920323 36 1 3.977169 -0.493408 3.130880 37 1 -0.271927 -0.873846 3.468698 38 1 4.898776 -1.345003 -2.229230 39 8 -1.221443 1.662299 -2.271212 40 1 -1.912921 2.281994 -2.514243 41 8 -2.809195 -0.540396 -2.061775 42 1 -2.513354 -1.207771 -2.684861 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 17.16360 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. Point Number155 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:30:26 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.459955 -0.260286 -1.154313 2 6 0 1.620805 -0.441065 0.678284 3 6 0 2.870421 -0.394118 1.303824 4 6 0 0.501900 -0.634856 1.493063 5 6 0 2.994709 -0.523361 2.679723 6 6 0 0.623576 -0.750703 2.870518 7 6 0 1.870281 -0.695306 3.472137 8 8 0 -0.316623 -0.484943 -1.102135 9 14 0 -1.652345 0.373264 -1.341644 10 1 0 1.159927 1.040585 -1.587426 11 6 0 1.506421 -1.850240 -2.116460 12 6 0 3.281549 0.003060 -1.606087 13 6 0 -2.418253 0.964189 0.247090 14 6 0 -3.422270 0.237869 0.892578 15 6 0 -1.913493 2.100325 0.885991 16 6 0 -3.901590 0.628985 2.136172 17 6 0 -2.389565 2.497520 2.127602 18 6 0 -3.383577 1.758608 2.755449 19 1 0 -3.832717 -0.643591 0.413446 20 1 0 -1.129490 2.679726 0.408996 21 1 0 -4.679818 0.054126 2.622736 22 1 0 -1.983469 3.379414 2.607087 23 1 0 -3.754648 2.064588 3.725724 24 1 0 3.227308 0.471581 -2.596937 25 1 0 3.818241 0.707324 -0.971325 26 6 0 2.916871 -2.164826 -2.608496 27 6 0 3.914833 -1.369408 -1.756836 28 1 0 1.966532 -0.786872 4.546618 29 1 0 3.773546 -0.257216 0.731453 30 1 0 -0.478364 -0.695678 1.053451 31 1 0 3.118194 -3.235783 -2.575524 32 1 0 3.018258 -1.848618 -3.648854 33 1 0 4.034683 -1.854133 -0.783683 34 1 0 1.122613 -2.598107 -1.420184 35 1 0 0.775465 -1.774554 -2.918929 36 1 0 3.978420 -0.484466 3.129834 37 1 0 -0.268708 -0.885379 3.468837 38 1 0 4.898120 -1.342873 -2.229133 39 8 0 -1.219438 1.661377 -2.270668 40 1 0 -1.910066 2.281813 -2.514219 41 8 0 -2.810043 -0.539226 -2.062206 42 1 0 -2.514859 -1.206205 -2.686028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848504 0.000000 3 C 2.837211 1.398229 0.000000 4 C 2.840206 1.397629 2.388233 0.000000 5 C 4.138177 2.429020 1.387533 2.763094 0.000000 6 C 4.139964 2.428216 2.762244 1.387663 2.389635 7 C 4.664938 2.816467 2.406776 2.406835 1.386298 8 O 1.791486 2.631624 3.994263 2.725344 5.026812 9 Si 3.181650 3.931509 5.295545 3.700357 6.210511 10 H 1.403520 2.746113 3.652874 3.567844 4.901113 11 C 1.858989 3.132005 3.959689 3.938892 5.194129 12 C 1.895166 2.858963 2.965529 4.211664 4.327535 13 C 4.301601 4.298216 5.561633 3.554812 6.118060 14 C 5.317334 5.093082 6.337704 4.064645 6.704549 15 C 4.595158 4.358104 5.411346 3.699172 5.847362 16 C 6.353287 5.810963 6.899252 4.626187 7.013008 17 C 5.761533 5.178694 6.058682 4.309871 6.198464 18 C 6.543851 5.847822 6.771554 4.734895 6.774633 19 H 5.533279 5.463705 6.766615 4.467053 7.194735 20 H 4.218155 4.168450 5.123331 3.850076 5.694294 21 H 7.215384 6.612409 7.677666 5.347996 7.696434 22 H 6.265198 5.595277 6.284766 4.851028 6.326071 23 H 7.510784 6.667884 7.470098 5.512710 7.303794 24 H 2.395899 3.760432 4.011576 5.037872 5.374677 25 H 2.555634 2.978042 2.699600 4.344280 3.939917 26 C 2.804376 3.931165 4.294627 4.999567 5.537664 27 C 2.760364 3.471914 3.377814 4.769645 4.609281 28 H 5.747567 3.899117 3.389245 3.390052 2.147529 29 H 2.984765 2.161231 1.077955 3.380285 2.114989 30 H 2.969995 2.147578 3.371645 1.076047 3.838839 31 H 3.690959 4.543114 4.815163 5.492104 5.915243 32 H 3.342730 4.760063 5.163957 5.851887 6.465891 33 H 3.050728 3.156092 2.800864 4.376158 3.853269 34 H 2.376951 3.050344 3.915690 3.567443 4.961709 35 H 2.423923 3.928452 4.911832 4.565021 6.151051 36 H 4.974619 3.401518 2.137787 3.845495 1.082498 37 H 4.975192 3.399244 3.844834 2.135482 3.376928 38 H 3.761411 4.472933 4.182522 5.803687 5.328362 39 O 3.481118 4.602560 5.807667 4.733007 6.858460 40 H 4.434936 5.483903 6.677658 5.512063 7.674819 41 O 4.374352 5.210790 6.604460 4.859840 7.495417 42 H 4.363492 5.385885 6.751270 5.185757 7.720939 6 7 8 9 10 6 C 0.000000 7 C 1.385384 0.000000 8 O 4.091035 5.074521 0.000000 9 Si 4.917869 6.059969 1.605628 0.000000 10 H 4.834216 5.396026 2.177829 2.900793 0.000000 11 C 5.182504 5.718276 2.493267 3.939812 2.959190 12 C 5.260510 5.316742 3.665918 4.954826 2.361797 13 C 4.367603 5.616616 2.887428 1.860076 4.021773 14 C 4.610683 5.961211 3.761167 2.853544 5.271745 15 C 4.301561 5.368487 3.631287 2.830776 4.084942 16 C 4.787476 6.070671 4.957767 4.149663 6.297106 17 C 4.492427 5.490738 4.860388 4.134202 5.340691 18 C 4.729394 5.842805 5.414858 4.658596 6.326101 19 H 5.089914 6.471666 3.832111 2.977979 5.636172 20 H 4.571671 5.456400 3.599916 2.942428 3.451654 21 H 5.369836 6.647325 5.762181 4.998374 7.266442 22 H 4.891211 5.674772 5.609809 4.973837 5.739773 23 H 5.275044 6.270657 6.452003 5.740947 7.309664 24 H 6.177901 6.327464 3.963435 5.039489 2.370009 25 H 5.204948 5.050373 4.305312 5.493273 2.749050 26 C 6.105615 6.342628 3.942919 5.378155 3.795273 27 C 5.712054 5.654799 4.372199 5.848313 3.664187 28 H 2.148057 1.082663 6.100193 7.008125 6.451101 29 H 3.839458 3.365366 4.488138 5.842563 3.727263 30 H 2.125802 3.371376 2.171893 2.873561 3.559893 31 H 6.485223 6.677238 4.640685 6.107841 4.806086 32 H 7.031510 7.304552 4.412122 5.663437 4.006292 33 H 5.119218 4.913198 4.572740 6.133100 4.158079 34 H 4.698092 5.302308 2.576435 4.066400 3.642724 35 H 5.881244 6.573364 2.481228 3.604888 3.137788 36 H 3.375368 2.146130 6.029672 7.241225 5.702826 37 H 1.082725 2.147420 4.588728 5.161334 5.596081 38 H 6.680482 6.487806 5.403676 6.829449 4.479593 39 O 5.970479 6.933983 2.605232 1.646125 2.552172 40 H 6.679138 7.680541 3.491129 2.254753 3.438670 41 O 6.013836 7.249741 2.672420 1.640765 4.299055 42 H 6.397848 7.577167 2.803780 2.246335 4.445114 11 12 13 14 15 11 C 0.000000 12 C 2.616540 0.000000 13 C 5.376844 6.070073 0.000000 14 C 6.140562 7.158188 1.397228 0.000000 15 C 6.026399 6.131675 1.397777 2.396914 0.000000 16 C 7.312866 8.123655 2.425135 1.388973 2.771340 17 C 7.217602 7.233554 2.426572 2.774489 1.387807 18 C 7.789183 8.156523 2.802645 2.405086 2.402664 19 H 6.030159 7.423574 2.147869 1.083977 3.381685 20 H 5.817778 5.539166 2.151787 3.384281 1.085306 21 H 8.022227 9.014927 3.403907 2.146773 3.854318 22 H 7.863873 7.541287 3.404693 3.857330 2.145493 23 H 8.782701 9.065659 3.885579 3.387344 3.384555 24 H 2.929703 1.097378 6.340624 7.513204 6.419613 25 H 3.632765 1.089472 6.359589 7.491296 6.184080 26 C 1.526575 2.416101 6.812390 7.629886 7.330441 27 C 2.482131 1.519026 7.040552 7.964660 7.279626 28 H 6.763066 6.341060 6.385804 6.591000 6.065533 29 H 3.973435 2.402893 6.329678 7.214627 6.158271 30 H 3.914169 4.658146 2.677414 3.092567 3.147264 31 H 2.174461 3.384759 7.500610 8.177509 8.110117 32 H 2.152646 2.769644 7.255751 8.152204 7.776962 33 H 2.858045 2.166270 7.116588 7.924170 7.335281 34 H 1.091519 3.385504 5.292210 5.835031 6.050756 35 H 1.088109 3.341245 5.265380 6.016511 6.059917 36 H 5.958164 4.811679 7.164234 7.765134 6.814001 37 H 5.939493 6.256876 4.291981 4.224186 4.276779 38 H 3.431289 2.193861 8.061237 9.026224 8.243645 39 O 4.448094 4.842579 2.874428 4.109132 3.261730 40 H 5.376287 5.741976 3.101486 4.250968 3.405051 41 O 4.511492 6.132667 2.783272 3.115998 4.057449 42 H 4.112163 6.018882 3.650086 3.964235 4.904498 16 17 18 19 20 16 C 0.000000 17 C 2.403688 0.000000 18 C 1.388485 1.388612 0.000000 19 H 2.142890 3.858445 3.384859 0.000000 20 H 3.856581 2.138830 3.381599 4.283910 0.000000 21 H 1.082980 3.385349 2.145486 2.466850 4.939559 22 H 3.386120 1.082846 2.146934 4.941290 2.459766 23 H 2.146910 2.145898 1.082936 4.279195 4.274405 24 H 8.558521 7.614129 8.602807 7.755641 5.735262 25 H 8.322167 7.165543 8.176811 7.891750 5.502336 26 C 8.764055 8.504490 9.157559 7.550048 6.996283 27 C 8.957988 8.353886 9.133016 8.078457 6.821400 28 H 6.499981 5.967784 6.189622 7.122846 6.222746 29 H 7.852790 6.893602 7.706136 7.622707 5.724454 30 H 3.826943 3.873371 4.166603 3.415260 3.497519 31 H 9.295906 9.237183 9.779379 7.998035 7.870414 32 H 9.353574 9.027785 9.747342 8.055448 7.360425 33 H 8.813391 8.287546 8.978193 8.049505 6.974743 34 H 6.950137 7.133554 7.531443 5.633616 6.022739 35 H 7.294237 7.330450 7.872702 5.798202 5.877460 36 H 8.020081 7.102672 7.705229 8.271515 6.595894 37 H 4.155373 4.212001 4.147530 4.700643 4.776353 38 H 10.018933 9.318805 10.151442 9.148757 7.711881 39 O 5.261180 4.627430 5.473099 4.398474 2.868052 40 H 5.322043 4.671504 5.496761 4.563529 3.051690 41 O 4.492502 5.191639 5.368313 2.680598 4.392350 42 H 5.342711 6.074892 6.257353 3.414678 5.157409 21 22 23 24 25 21 H 0.000000 22 H 4.281131 0.000000 23 H 2.472747 2.473295 0.000000 24 H 9.483770 7.917674 9.553085 0.000000 25 H 9.249916 7.321539 9.014049 1.745678 0.000000 26 C 9.486791 9.052858 10.125189 2.654646 3.426667 27 C 9.750646 8.739856 10.033529 2.137218 2.222425 28 H 6.970119 6.059886 6.444888 7.362312 6.009088 29 H 8.667944 7.063024 8.427938 3.450754 1.957495 30 H 4.547205 4.613621 5.049172 5.331026 4.952671 31 H 9.932491 9.830933 10.725465 3.709030 4.314118 32 H 10.110076 9.564852 10.750341 2.556081 3.787079 33 H 9.549223 8.666342 9.816557 3.057563 2.577425 34 H 7.552996 7.848402 8.485798 3.903521 4.288795 35 H 7.988381 8.044374 8.911360 3.340708 4.383077 36 H 8.689782 7.123689 8.164135 5.854409 4.273819 37 H 4.588731 4.676694 4.573846 7.131415 6.241385 38 H 10.827241 9.645999 11.042713 2.493820 2.636575 39 O 6.205069 5.227608 6.522774 4.614717 5.289302 40 H 6.246792 5.238119 6.510496 5.447605 6.137836 41 O 5.079055 6.151525 6.416561 6.144694 6.832134 42 H 5.870132 7.023343 7.303816 5.982924 6.834468 26 27 28 29 30 26 C 0.000000 27 C 1.534257 0.000000 28 H 7.348303 6.623349 0.000000 29 H 3.940574 2.729196 4.254565 0.000000 30 H 5.205370 5.258498 4.264745 4.286569 0.000000 31 H 1.090213 2.188205 7.618950 4.498604 5.705859 32 H 1.092068 2.147841 8.330617 4.721240 5.972212 33 H 2.162401 1.093777 5.816219 2.216748 5.008461 34 H 2.195263 3.069125 6.292495 4.139657 3.507312 35 H 2.198704 3.371977 7.624207 4.961460 4.303006 36 H 6.072802 4.966558 2.479198 2.417819 4.921271 37 H 6.979890 6.711479 2.483467 4.922162 2.431878 38 H 2.178273 1.091157 7.403658 3.347893 6.332520 39 O 5.644733 5.984180 7.913262 6.133810 4.141819 40 H 6.563597 6.916248 8.619759 7.020292 4.862457 41 O 5.978172 6.782802 8.158035 7.157353 3.894678 42 H 5.516218 6.498536 8.518795 7.219681 4.288549 31 32 33 34 35 31 H 0.000000 32 H 1.756772 0.000000 33 H 2.441230 3.040124 0.000000 34 H 2.392443 3.020294 3.072261 0.000000 35 H 2.782354 2.359745 3.897193 1.744989 0.000000 36 H 6.392249 6.980933 4.146657 5.772849 6.964968 37 H 7.316407 7.898956 6.127119 5.363930 6.533336 38 H 2.621303 2.409412 1.759613 4.060107 4.202196 39 O 6.549058 5.672524 6.494284 4.934747 4.025606 40 H 7.465321 6.529643 7.445861 5.848733 4.881596 41 O 6.532909 6.180700 7.086175 4.485194 3.887914 42 H 5.988546 5.652886 6.850929 4.095236 3.347163 36 37 38 39 40 36 H 0.000000 37 H 4.279457 0.000000 38 H 5.504656 7.705341 0.000000 39 O 7.796652 6.350730 6.815553 0.000000 40 H 8.612891 6.965782 7.718227 0.959805 0.000000 41 O 8.546549 6.096773 7.751741 2.723258 2.995419 42 H 8.746876 6.559763 7.428304 3.173904 3.544229 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765040 0.2116841 0.1540971 Leave Link 202 at Sat Mar 3 08:30:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6612642818 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031526610 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6581116207 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 389.144 Ang**2 GePol: Cavity volume = 490.085 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151100392 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6430015815 Hartrees. Leave Link 301 at Sat Mar 3 08:30:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.07D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 08:30:30 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:30:30 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000030 -0.000003 Rot= 1.000000 0.000079 -0.000040 -0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.45998041819 Leave Link 401 at Sat Mar 3 08:30:39 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 8.18D-15 for 2517 2252. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-14 for 2044 1968. E= -1479.00402187521 DIIS: error= 3.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00402187521 IErMin= 1 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-05 BMatP= 3.90D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.68D-04 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00407276452 Delta-E= -0.000050889311 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00407276452 IErMin= 2 ErrMin= 6.70D-05 ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.38D-04 DE=-5.09D-05 OVMax= 4.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.12D+00 E= -1479.00407593593 Delta-E= -0.000003171414 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00407593593 IErMin= 3 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-01 0.663D-01 0.954D+00 Coeff: -0.207D-01 0.663D-01 0.954D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=5.67D-05 DE=-3.17D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.14D+00 1.05D+00 E= -1479.00407607214 Delta-E= -0.000000136211 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00407607214 IErMin= 4 ErrMin= 6.35D-06 ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.115D+00 0.544D+00 0.569D+00 Coeff: 0.209D-02-0.115D+00 0.544D+00 0.569D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=3.45D-05 DE=-1.36D-07 OVMax= 4.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.14D+00 1.14D+00 6.86D-01 E= -1479.00407615102 Delta-E= -0.000000078878 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00407615102 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 9.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.505D-01 0.113D+00 0.208D+00 0.726D+00 Coeff: 0.265D-02-0.505D-01 0.113D+00 0.208D+00 0.726D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=7.96D-06 DE=-7.89D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.39D-01 8.08D-01 E= -1479.00407615426 Delta-E= -0.000000003239 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00407615426 IErMin= 6 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.680D-02-0.892D-02 0.200D-01 0.236D+00 0.759D+00 Coeff: 0.697D-03-0.680D-02-0.892D-02 0.200D-01 0.236D+00 0.759D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=1.55D-06 DE=-3.24D-09 OVMax= 3.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.43D-01 8.87D-01 CP: 9.47D-01 E= -1479.00407615439 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00407615439 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.378D-02-0.189D-01-0.181D-01 0.106D-01 0.323D+00 Coeff-Com: 0.700D+00 Coeff: -0.383D-04 0.378D-02-0.189D-01-0.181D-01 0.106D-01 0.323D+00 Coeff: 0.700D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=4.70D-07 DE=-1.28D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00407615 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0036 KE= 1.473735717564D+03 PE=-7.572710643617D+03 EE= 2.573327848318D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 08:44:57 2018, MaxMem= 3087007744 cpu: 10234.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 08:44:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61941796D+02 Leave Link 801 at Sat Mar 3 08:44:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 08:44:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 08:44:58 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 08:44:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 08:44:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44590 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 08:45:20 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 08:45:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 08:50:05 2018, MaxMem= 3087007744 cpu: 3417.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.51538552D-01-1.78608469D-01 9.77442158D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000124781 -0.000037275 -0.000000654 2 6 0.000000334 -0.000002595 0.000006946 3 6 -0.000002055 0.000200480 -0.000030134 4 6 0.000055093 -0.000218321 -0.000012044 5 6 0.000032604 0.000175308 -0.000014610 6 6 0.000093374 -0.000258720 0.000000362 7 6 0.000090451 -0.000058655 -0.000037775 8 8 -0.000049789 -0.000091267 0.000031882 9 14 -0.000007858 -0.000038467 0.000028674 10 1 -0.000007668 -0.000002511 0.000000558 11 6 -0.000003553 -0.000052527 0.000062932 12 6 -0.000075177 0.000045450 -0.000064424 13 6 0.000001802 0.000009038 0.000005736 14 6 -0.000070874 0.000088088 -0.000036878 15 6 0.000070497 -0.000029983 0.000018921 16 6 -0.000088012 0.000124030 -0.000049646 17 6 0.000052489 0.000006283 0.000004681 18 6 -0.000021505 0.000086294 -0.000036828 19 1 -0.000009037 0.000011808 -0.000004035 20 1 0.000008241 -0.000009928 0.000005297 21 1 -0.000009601 0.000017911 -0.000008073 22 1 0.000007692 -0.000003264 0.000001272 23 1 -0.000002786 0.000009804 -0.000004285 24 1 -0.000010338 -0.000003636 -0.000005805 25 1 -0.000009855 0.000007752 -0.000013304 26 6 0.000011688 -0.000041456 0.000091258 27 6 -0.000016203 0.000066009 0.000023020 28 1 0.000010869 -0.000007180 -0.000003176 29 1 -0.000017229 0.000029917 0.000003849 30 1 0.000014611 -0.000029289 0.000001068 31 1 0.000003611 0.000001031 0.000014972 32 1 0.000000230 -0.000011138 0.000007719 33 1 0.000001117 0.000013394 0.000002185 34 1 0.000000184 -0.000002561 0.000007363 35 1 0.000001042 -0.000008562 0.000004867 36 1 -0.000008737 0.000028194 -0.000004669 37 1 0.000026590 -0.000036192 -0.000007099 38 1 -0.000001969 0.000006339 0.000000466 39 8 0.000092976 -0.000044886 0.000028077 40 1 0.000008786 -0.000000751 0.000000652 41 8 -0.000042261 0.000056011 -0.000016973 42 1 -0.000004990 0.000006022 -0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258720 RMS 0.000053501 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 08:50:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 300 Point Number: 155 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.459955 -0.260286 -1.154313 2 6 1.620805 -0.441065 0.678284 3 6 2.870421 -0.394118 1.303824 4 6 0.501900 -0.634856 1.493063 5 6 2.994709 -0.523361 2.679723 6 6 0.623576 -0.750703 2.870518 7 6 1.870281 -0.695306 3.472137 8 8 -0.316623 -0.484943 -1.102135 9 14 -1.652345 0.373264 -1.341644 10 1 1.159927 1.040585 -1.587426 11 6 1.506421 -1.850240 -2.116460 12 6 3.281549 0.003060 -1.606087 13 6 -2.418253 0.964189 0.247090 14 6 -3.422270 0.237869 0.892578 15 6 -1.913493 2.100325 0.885991 16 6 -3.901590 0.628985 2.136172 17 6 -2.389565 2.497520 2.127602 18 6 -3.383577 1.758608 2.755449 19 1 -3.832717 -0.643591 0.413446 20 1 -1.129490 2.679726 0.408996 21 1 -4.679818 0.054126 2.622736 22 1 -1.983469 3.379414 2.607087 23 1 -3.754648 2.064588 3.725724 24 1 3.227308 0.471581 -2.596937 25 1 3.818241 0.707324 -0.971325 26 6 2.916871 -2.164826 -2.608496 27 6 3.914833 -1.369408 -1.756836 28 1 1.966532 -0.786872 4.546618 29 1 3.773546 -0.257216 0.731453 30 1 -0.478364 -0.695678 1.053451 31 1 3.118194 -3.235783 -2.575524 32 1 3.018258 -1.848618 -3.648854 33 1 4.034683 -1.854133 -0.783683 34 1 1.122613 -2.598107 -1.420184 35 1 0.775465 -1.774554 -2.918929 36 1 3.978420 -0.484466 3.129834 37 1 -0.268708 -0.885379 3.468837 38 1 4.898120 -1.342873 -2.229133 39 8 -1.219438 1.661377 -2.270668 40 1 -1.910066 2.281813 -2.514219 41 8 -2.810043 -0.539226 -2.062206 42 1 -2.514859 -1.206205 -2.686028 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.27510 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. Point Number156 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 08:50:05 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.458738 -0.260657 -1.154375 2 6 0 1.620908 -0.441049 0.678070 3 6 0 2.870487 -0.388792 1.303230 4 6 0 0.503068 -0.640705 1.492939 5 6 0 2.995825 -0.518604 2.678979 6 6 0 0.625808 -0.757558 2.870223 7 6 0 1.872453 -0.696896 3.471491 8 8 0 -0.317552 -0.486707 -1.101588 9 14 0 -1.652444 0.372836 -1.341290 10 1 0 1.157517 1.039989 -1.587396 11 6 0 1.506369 -1.851636 -2.114808 12 6 0 3.279595 0.004198 -1.607780 13 6 0 -2.418092 0.964431 0.247221 14 6 0 -3.424223 0.240176 0.891709 15 6 0 -1.911561 2.099511 0.886592 16 6 0 -3.903935 0.632304 2.134831 17 6 0 -2.388042 2.497726 2.127708 18 6 0 -3.384213 1.760891 2.754572 19 1 0 -3.836070 -0.640388 0.412133 20 1 0 -1.125935 2.677299 0.410304 21 1 0 -4.683837 0.059084 2.620649 22 1 0 -1.980622 3.378807 2.607567 23 1 0 -3.755639 2.067683 3.724455 24 1 0 3.223962 0.470758 -2.599497 25 1 0 3.815757 0.710504 -0.974842 26 6 0 2.917188 -2.165948 -2.606051 27 6 0 3.914491 -1.367711 -1.756182 28 1 0 1.969452 -0.789162 4.545846 29 1 0 3.772750 -0.247271 0.730615 30 1 0 -0.477055 -0.705321 1.053383 31 1 0 3.119545 -3.236630 -2.570718 32 1 0 3.018320 -1.851959 -3.647104 33 1 0 4.035241 -1.850308 -0.782082 34 1 0 1.122675 -2.598948 -1.417890 35 1 0 0.775668 -1.777214 -2.917634 36 1 0 3.979453 -0.475397 3.128873 37 1 0 -0.265598 -0.897049 3.468744 38 1 0 4.897582 -1.340936 -2.228872 39 8 0 -1.217737 1.660517 -2.270118 40 1 0 -1.907596 2.281710 -2.513914 41 8 0 -2.810915 -0.538189 -2.062425 42 1 0 -2.516398 -1.204739 -2.687020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848431 0.000000 3 C 2.837125 1.398214 0.000000 4 C 2.840073 1.397656 2.388331 0.000000 5 C 4.138088 2.429001 1.387532 2.763230 0.000000 6 C 4.139815 2.428155 2.762252 1.387671 2.389698 7 C 4.664772 2.816369 2.406731 2.406874 1.386300 8 O 1.791394 2.631900 3.994538 2.725565 5.027144 9 Si 3.180519 3.931292 5.294381 3.702209 6.209962 10 H 1.403538 2.746005 3.651219 3.569524 4.900056 11 C 1.859010 3.130982 3.960268 3.935582 5.193828 12 C 1.895058 2.859126 2.965770 4.211825 4.327835 13 C 4.300595 4.298200 5.560165 3.558293 6.117462 14 C 5.317950 5.095395 6.339426 4.069525 6.707242 15 C 4.592914 4.356176 5.406776 3.702280 5.843767 16 C 6.354095 5.813616 6.901231 4.631874 7.016222 17 C 5.760075 5.177792 6.055070 4.314070 6.195819 18 C 6.543752 5.849072 6.771175 4.740288 6.775448 19 H 5.534721 5.467090 6.770174 4.471718 7.199182 20 H 4.214301 4.164246 5.115625 3.851610 5.687670 21 H 7.216942 6.616158 7.681405 5.354009 7.701579 22 H 6.263154 5.593325 6.279280 4.854646 6.321387 23 H 7.510917 6.669442 7.470083 5.518298 7.305078 24 H 2.395697 3.760801 4.011864 5.038517 5.375239 25 H 2.555567 2.979187 2.700296 4.346219 3.941244 26 C 2.804385 3.929513 4.294525 4.995604 5.536377 27 C 2.760157 3.470564 3.377608 4.766879 4.608209 28 H 5.747405 3.899020 3.389206 3.390068 2.147518 29 H 2.984631 2.161188 1.077959 3.380348 2.115031 30 H 2.969717 2.147592 3.371743 1.076116 3.839052 31 H 3.690626 4.540463 4.814529 5.486172 5.912892 32 H 3.343387 4.759260 5.164158 5.849246 6.465112 33 H 3.050239 3.153896 2.800216 4.372083 3.851334 34 H 2.376970 3.049231 3.917158 3.562520 4.961941 35 H 2.423967 3.927959 4.912400 4.562798 6.151039 36 H 4.974568 3.401521 2.137821 3.845629 1.082495 37 H 4.975094 3.399221 3.844841 2.135501 3.376956 38 H 3.761276 4.471767 4.182277 5.801203 5.327280 39 O 3.478406 4.600685 5.803625 4.734701 6.855380 40 H 4.432176 5.482018 6.673249 5.514225 7.671469 41 O 4.373959 5.211603 6.605171 4.861441 7.496634 42 H 4.363714 5.387426 6.753250 5.187231 7.723298 6 7 8 9 10 6 C 0.000000 7 C 1.385398 0.000000 8 O 4.091280 5.074777 0.000000 9 Si 4.919864 6.060700 1.605679 0.000000 10 H 4.835727 5.396318 2.177760 2.898541 0.000000 11 C 5.179086 5.716134 2.493258 3.940140 2.959959 12 C 5.260739 5.317009 3.665609 4.952971 2.361460 13 C 4.371580 5.618247 2.887447 1.859991 4.019515 14 C 4.616572 5.965580 3.762047 2.853609 5.270484 15 C 4.305331 5.368460 3.630737 2.830549 4.081966 16 C 4.794902 6.076191 4.958704 4.149693 6.295989 17 C 4.497943 5.492102 4.860260 4.134031 5.338351 18 C 4.736689 5.846985 5.415356 4.658519 6.324531 19 H 5.095517 6.476890 3.833398 2.978143 5.635396 20 H 4.573625 5.454025 3.598643 2.942081 3.447570 21 H 5.377872 6.654350 5.763452 4.998473 7.265757 22 H 4.896119 5.674849 5.609441 4.973634 5.737221 23 H 5.282875 6.275532 6.452599 5.740880 7.308284 24 H 6.178754 6.328262 3.962675 5.037064 2.370352 25 H 5.207255 5.052433 4.305069 5.490858 2.747730 26 C 6.101112 6.339251 3.942944 5.378344 3.796331 27 C 5.708884 5.652299 4.372054 5.847427 3.664207 28 H 2.148044 1.082663 6.100441 7.009047 6.451487 29 H 3.839474 3.365367 4.488304 5.840382 3.724199 30 H 2.126015 3.371573 2.171897 2.877224 3.562534 31 H 6.478299 6.671865 4.640480 6.108323 4.806864 32 H 7.028327 7.302163 4.412664 5.664144 4.008534 33 H 5.114457 4.909267 4.572559 6.132279 4.157360 34 H 4.693134 5.299624 2.576017 4.066774 3.643049 35 H 5.878899 6.571982 2.481645 3.606010 3.138785 36 H 3.375419 2.146136 6.030024 7.240174 5.701133 37 H 1.082723 2.147401 4.589010 5.164530 5.598386 38 H 6.677511 6.485394 5.403527 6.828445 4.479775 39 O 5.972341 6.933452 2.605065 1.646152 2.548136 40 H 6.681633 7.680230 3.490993 2.254762 3.434418 41 O 6.015829 7.251438 2.672586 1.640749 4.297063 42 H 6.399717 7.579391 2.804298 2.246363 4.443605 11 12 13 14 15 11 C 0.000000 12 C 2.616397 0.000000 13 C 5.376877 6.068502 0.000000 14 C 6.142113 7.158513 1.397215 0.000000 15 C 6.025132 6.128649 1.397775 2.396935 0.000000 16 C 7.314423 8.124332 2.425101 1.388972 2.771345 17 C 7.216809 7.231436 2.426547 2.774509 1.387796 18 C 7.789673 8.156128 2.802597 2.405085 2.402648 19 H 6.032761 7.424839 2.147860 1.083977 3.381700 20 H 5.815193 5.534151 2.151786 3.384294 1.085310 21 H 8.024590 9.016589 3.403882 2.146778 3.854323 22 H 7.862409 7.538370 3.404677 3.857351 2.145489 23 H 8.783324 9.065606 3.885531 3.387339 3.384538 24 H 2.928919 1.097395 6.338792 7.512659 6.417106 25 H 3.632817 1.089471 6.357577 7.491497 6.180328 26 C 1.526605 2.416075 6.812169 7.631333 7.328678 27 C 2.482307 1.518964 7.039469 7.965761 7.276591 28 H 6.760741 6.341373 6.387786 6.595755 6.066040 29 H 3.975790 2.403026 6.326802 7.215260 6.151676 30 H 3.909661 4.658072 2.684324 3.099338 3.154792 31 H 2.174488 3.384647 7.500340 8.179087 8.107985 32 H 2.152656 2.769915 7.256197 8.153785 7.776390 33 H 2.858558 2.166096 7.115316 7.925610 7.331439 34 H 1.091509 3.385961 5.292191 5.836878 6.049193 35 H 1.088114 3.340479 5.266216 6.018309 6.059896 36 H 5.958722 4.812036 7.162793 7.767327 6.808967 37 H 5.935247 6.257135 4.298436 4.232174 4.284399 38 H 3.431349 2.193860 8.060077 9.027202 8.240584 39 O 4.447482 4.838190 2.874436 4.108905 3.261737 40 H 5.375778 5.737168 3.101563 4.250446 3.405386 41 O 4.512962 6.131493 2.783279 3.115912 4.057462 42 H 4.114432 6.018291 3.650305 3.964748 4.904549 16 17 18 19 20 16 C 0.000000 17 C 2.403702 0.000000 18 C 1.388487 1.388611 0.000000 19 H 2.142906 3.858465 3.384869 0.000000 20 H 3.856590 2.138841 3.381600 4.283910 0.000000 21 H 1.082980 3.385357 2.145484 2.466883 4.939569 22 H 3.386132 1.082847 2.146935 4.941311 2.459790 23 H 2.146906 2.145893 1.082936 4.279205 4.274409 24 H 8.558439 7.612467 8.602237 7.755554 5.731433 25 H 8.322850 7.162898 8.176271 7.892975 5.496110 26 C 8.765495 8.503164 9.157729 7.552699 6.993017 27 C 8.959232 8.351535 9.132696 8.080952 6.816280 28 H 6.506169 5.969822 6.194608 7.128380 6.220971 29 H 7.853469 6.887833 7.703976 7.625623 5.714265 30 H 3.834355 3.881438 4.174663 3.420292 3.503815 31 H 9.297318 9.235343 9.779202 8.001153 7.866711 32 H 9.355210 9.027567 9.748157 8.057789 7.358776 33 H 8.814889 8.284374 8.977582 8.052800 6.968411 34 H 6.951951 7.132495 7.531910 5.636851 6.019744 35 H 7.296018 7.330734 7.873800 5.800677 5.876560 36 H 8.022652 7.098365 7.704847 8.275887 6.587496 37 H 4.166022 4.222280 4.159381 4.707124 4.782280 38 H 10.020095 9.316407 10.151068 9.151085 7.706765 39 O 5.260842 4.627247 5.472769 4.398216 2.868263 40 H 5.321348 4.671418 5.496235 4.562830 3.052628 41 O 4.492406 5.191611 5.368230 2.680452 4.392369 42 H 5.343242 6.075058 6.257714 3.415373 5.157230 21 22 23 24 25 21 H 0.000000 22 H 4.281133 0.000000 23 H 2.472733 2.473291 0.000000 24 H 9.484339 7.915678 9.552872 0.000000 25 H 9.251756 7.317889 9.013953 1.745624 0.000000 26 C 9.489190 9.050672 10.125490 2.654501 3.426695 27 C 9.753134 8.736367 10.033455 2.137284 2.222435 28 H 6.977976 6.060691 6.450807 7.363228 6.011309 29 H 8.670637 7.054976 8.426074 3.450563 1.956468 30 H 4.553860 4.621288 5.057004 5.331438 4.954442 31 H 9.935028 9.828038 10.725348 3.708970 4.314093 32 H 10.112370 9.564060 10.751278 2.556323 3.787229 33 H 9.552312 8.661638 9.816177 3.057535 2.577419 34 H 7.555825 7.846547 8.486406 3.903166 4.289691 35 H 7.990667 8.044224 8.912537 3.338972 4.382387 36 H 8.694628 7.116822 8.164167 5.854930 4.274767 37 H 4.599379 4.686777 4.586438 7.132424 6.243968 38 H 10.829658 9.642448 11.042600 2.494114 2.636540 39 O 6.204679 5.227459 6.522395 4.610066 5.283590 40 H 6.245904 5.238179 6.509863 5.442404 6.131411 41 O 5.078952 6.151509 6.416467 6.142163 6.830435 42 H 5.870808 7.023432 7.304209 5.980525 6.833439 26 27 28 29 30 26 C 0.000000 27 C 1.534298 0.000000 28 H 7.344616 6.620684 0.000000 29 H 3.942924 2.731234 4.254588 0.000000 30 H 5.200556 5.255293 4.264941 4.286588 0.000000 31 H 1.090209 2.188210 7.613035 4.501305 5.698874 32 H 1.092066 2.147837 8.327911 4.723200 5.968836 33 H 2.162529 1.093778 5.812085 2.219659 5.004073 34 H 2.195335 3.069955 6.289555 4.143592 3.500307 35 H 2.198705 3.371776 7.622657 4.963159 4.299681 36 H 6.072538 4.966307 2.479187 2.417934 4.921483 37 H 6.974480 6.707796 2.483392 4.922176 2.432168 38 H 2.178272 1.091156 7.401027 3.349614 6.329608 39 O 5.643784 5.981142 7.913057 6.127726 4.146259 40 H 6.562674 6.912968 8.619859 7.013491 4.867691 41 O 5.979657 6.783287 8.159911 7.157538 3.896549 42 H 5.518545 6.499950 8.521144 7.221521 4.289400 31 32 33 34 35 31 H 0.000000 32 H 1.756749 0.000000 33 H 2.441230 3.040145 0.000000 34 H 2.392309 3.020076 3.073720 0.000000 35 H 2.782805 2.359491 3.897529 1.744963 0.000000 36 H 6.391337 6.980871 4.145970 5.774401 6.965574 37 H 7.308073 7.895015 6.121719 5.357513 6.530295 38 H 2.621437 2.409181 1.759629 4.060814 4.201774 39 O 6.548620 5.672544 6.491065 4.934254 4.026281 40 H 7.465082 6.529624 7.442454 5.848473 4.882393 41 O 6.535311 6.182004 7.087368 4.487235 3.889749 42 H 5.992158 5.654534 6.853431 4.098458 3.349420 36 37 38 39 40 36 H 0.000000 37 H 4.279459 0.000000 38 H 5.504321 7.701837 0.000000 39 O 7.792434 6.354703 6.812309 0.000000 40 H 8.608138 6.970858 7.714614 0.959803 0.000000 41 O 8.547667 6.099282 7.751970 2.723171 2.995273 42 H 8.749436 6.561570 7.429371 3.173330 3.543435 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3764902 0.2116629 0.1541131 Leave Link 202 at Sat Mar 3 08:50:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6562008647 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031536119 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6530472528 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 389.196 Ang**2 GePol: Cavity volume = 490.100 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151123704 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6379348824 Hartrees. Leave Link 301 at Sat Mar 3 08:50:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44587 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 885 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 08:50:09 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 08:50:09 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000028 0.000000 Rot= 1.000000 0.000081 -0.000040 -0.000002 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46000820378 Leave Link 401 at Sat Mar 3 08:50:18 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1936 1772. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-14 for 2717 1466. E= -1479.00404093718 DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00404093718 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 3.96D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=5.58D-04 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00409301426 Delta-E= -0.000052077074 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00409301426 IErMin= 2 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.39D-04 DE=-5.21D-05 OVMax= 4.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.12D+00 E= -1479.00409628438 Delta-E= -0.000003270120 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00409628438 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.614D-01 0.959D+00 Coeff: -0.204D-01 0.614D-01 0.959D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=5.83D-05 DE=-3.27D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-07 CP: 1.00D+00 1.14D+00 1.05D+00 E= -1479.00409642458 Delta-E= -0.000000140199 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00409642458 IErMin= 4 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.116D+00 0.547D+00 0.567D+00 Coeff: 0.208D-02-0.116D+00 0.547D+00 0.567D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=3.52D-05 DE=-1.40D-07 OVMax= 4.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.82D-01 E= -1479.00409650491 Delta-E= -0.000000080337 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00409650491 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 9.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.503D-01 0.112D+00 0.207D+00 0.728D+00 Coeff: 0.266D-02-0.503D-01 0.112D+00 0.207D+00 0.728D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.22D-06 DE=-8.03D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.34D-01 8.07D-01 E= -1479.00409650827 Delta-E= -0.000000003357 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00409650827 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.648D-02-0.938D-02 0.192D-01 0.230D+00 0.766D+00 Coeff: 0.681D-03-0.648D-02-0.938D-02 0.192D-01 0.230D+00 0.766D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.63D-06 DE=-3.36D-09 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.39D-01 8.87D-01 CP: 9.54D-01 E= -1479.00409650848 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00409650848 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.378D-02-0.187D-01-0.177D-01 0.940D-02 0.325D+00 Coeff-Com: 0.698D+00 Coeff: -0.411D-04 0.378D-02-0.187D-01-0.177D-01 0.940D-02 0.325D+00 Coeff: 0.698D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=4.70D-07 DE=-2.09D-10 OVMax= 1.34D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00409651 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473735817002D+03 PE=-7.572701623987D+03 EE= 2.573323775595D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 09:04:33 2018, MaxMem= 3087007744 cpu: 10197.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:04:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61674577D+02 Leave Link 801 at Sat Mar 3 09:04:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:04:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:04:33 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:04:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:04:34 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44587 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sat Mar 3 09:04:56 2018, MaxMem= 3087007744 cpu: 261.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:04:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:09:41 2018, MaxMem= 3087007744 cpu: 3421.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.50839752D-01-1.77487028D-01 9.73700048D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000109832 -0.000033910 -0.000009827 2 6 -0.000000942 -0.000001784 0.000004576 3 6 -0.000004843 0.000195053 -0.000029299 4 6 0.000053063 -0.000211133 -0.000019205 5 6 0.000023967 0.000170287 -0.000012017 6 6 0.000085628 -0.000250246 -0.000005027 7 6 0.000080817 -0.000055138 -0.000040325 8 8 -0.000042929 -0.000082083 0.000021672 9 14 -0.000009657 -0.000037412 0.000031175 10 1 -0.000006930 -0.000002137 -0.000000051 11 6 -0.000000301 -0.000050345 0.000058193 12 6 -0.000066517 0.000040057 -0.000061355 13 6 0.000003663 0.000006970 0.000009759 14 6 -0.000069068 0.000087663 -0.000033317 15 6 0.000072500 -0.000031813 0.000022606 16 6 -0.000086575 0.000123962 -0.000046212 17 6 0.000053417 0.000004996 0.000008348 18 6 -0.000020066 0.000086428 -0.000034340 19 1 -0.000008644 0.000011872 -0.000003719 20 1 0.000007996 -0.000010370 0.000005796 21 1 -0.000009064 0.000018244 -0.000008076 22 1 0.000007619 -0.000003571 0.000001457 23 1 -0.000002645 0.000009862 -0.000004211 24 1 -0.000009175 -0.000003753 -0.000005779 25 1 -0.000008827 0.000007239 -0.000012652 26 6 0.000014721 -0.000043215 0.000089769 27 6 -0.000012510 0.000058882 0.000025759 28 1 0.000009829 -0.000006802 -0.000003328 29 1 -0.000018121 0.000028872 0.000004525 30 1 0.000015615 -0.000028791 0.000000319 31 1 0.000003490 0.000000734 0.000014712 32 1 0.000000839 -0.000011000 0.000007503 33 1 0.000001069 0.000012329 0.000002611 34 1 0.000000077 -0.000002438 0.000006918 35 1 0.000001380 -0.000008145 0.000004238 36 1 -0.000010031 0.000027408 -0.000004291 37 1 0.000027044 -0.000034856 -0.000008221 38 1 -0.000001392 0.000005557 0.000000945 39 8 0.000075248 -0.000040098 0.000026891 40 1 0.000006790 0.000000065 0.000001202 41 8 -0.000041776 0.000046909 -0.000006238 42 1 -0.000004928 0.000005652 -0.000001487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250246 RMS 0.000051159 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:09:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 300 Point Number: 156 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.458738 -0.260657 -1.154375 2 6 1.620908 -0.441049 0.678070 3 6 2.870487 -0.388792 1.303230 4 6 0.503068 -0.640705 1.492939 5 6 2.995825 -0.518604 2.678979 6 6 0.625808 -0.757558 2.870223 7 6 1.872453 -0.696896 3.471491 8 8 -0.317552 -0.486707 -1.101588 9 14 -1.652444 0.372836 -1.341290 10 1 1.157517 1.039989 -1.587396 11 6 1.506369 -1.851636 -2.114808 12 6 3.279595 0.004198 -1.607780 13 6 -2.418092 0.964431 0.247221 14 6 -3.424223 0.240176 0.891709 15 6 -1.911561 2.099511 0.886592 16 6 -3.903935 0.632304 2.134831 17 6 -2.388042 2.497726 2.127708 18 6 -3.384213 1.760891 2.754572 19 1 -3.836070 -0.640388 0.412133 20 1 -1.125935 2.677299 0.410304 21 1 -4.683837 0.059084 2.620649 22 1 -1.980622 3.378807 2.607567 23 1 -3.755639 2.067683 3.724455 24 1 3.223962 0.470758 -2.599497 25 1 3.815757 0.710504 -0.974842 26 6 2.917188 -2.165948 -2.606051 27 6 3.914491 -1.367711 -1.756182 28 1 1.969452 -0.789162 4.545846 29 1 3.772750 -0.247271 0.730615 30 1 -0.477055 -0.705321 1.053383 31 1 3.119545 -3.236630 -2.570718 32 1 3.018320 -1.851959 -3.647104 33 1 4.035241 -1.850308 -0.782082 34 1 1.122675 -2.598948 -1.417890 35 1 0.775668 -1.777214 -2.917634 36 1 3.979453 -0.475397 3.128873 37 1 -0.265598 -0.897049 3.468744 38 1 4.897582 -1.340936 -2.228872 39 8 -1.217737 1.660517 -2.270118 40 1 -1.907596 2.281710 -2.513914 41 8 -2.810915 -0.538189 -2.062425 42 1 -2.516398 -1.204739 -2.687020 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.38659 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. Point Number157 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:09:41 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.457631 -0.261005 -1.154532 2 6 0 1.621008 -0.441017 0.677771 3 6 0 2.870478 -0.383407 1.302644 4 6 0 0.504213 -0.646601 1.492642 5 6 0 2.996774 -0.513783 2.678252 6 6 0 0.627924 -0.764452 2.869761 7 6 0 1.874436 -0.698458 3.470774 8 8 0 -0.318389 -0.488347 -1.101224 9 14 0 -1.652563 0.372408 -1.340897 10 1 0 1.155296 1.039418 -1.587512 11 6 0 1.506396 -1.853020 -2.113225 12 6 0 3.277796 0.005242 -1.609456 13 6 0 -2.417868 0.964637 0.247455 14 6 0 -3.426200 0.242546 0.890903 15 6 0 -1.909507 2.098623 0.887314 16 6 0 -3.906330 0.635743 2.133526 17 6 0 -2.386424 2.497916 2.127905 18 6 0 -3.384844 1.763256 2.753741 19 1 0 -3.839497 -0.637088 0.410867 20 1 0 -1.122193 2.674728 0.411765 21 1 0 -4.687974 0.064235 2.618562 22 1 0 -1.977634 3.378156 2.608144 23 1 0 -3.756649 2.070908 3.723206 24 1 0 3.220868 0.469810 -2.602054 25 1 0 3.813426 0.713571 -0.978333 26 6 0 2.917605 -2.167154 -2.603559 27 6 0 3.914230 -1.366149 -1.755428 28 1 0 1.972113 -0.791413 4.545008 29 1 0 3.771892 -0.237235 0.729853 30 1 0 -0.475711 -0.715094 1.053069 31 1 0 3.120921 -3.237568 -2.565825 32 1 0 3.018584 -1.855416 -3.645301 33 1 0 4.035774 -1.846596 -0.780363 34 1 0 1.122714 -2.599740 -1.415684 35 1 0 0.776019 -1.779823 -2.916465 36 1 0 3.980263 -0.466219 3.128006 37 1 0 -0.262606 -0.908828 3.468422 38 1 0 4.897162 -1.339205 -2.228436 39 8 0 -1.216337 1.659719 -2.269573 40 1 0 -1.905505 2.281684 -2.513349 41 8 0 -2.811807 -0.537291 -2.062432 42 1 0 -2.517959 -1.203391 -2.687821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848359 0.000000 3 C 2.837046 1.398199 0.000000 4 C 2.839933 1.397681 2.388427 0.000000 5 C 4.138005 2.428982 1.387532 2.763363 0.000000 6 C 4.139662 2.428095 2.762263 1.387677 2.389761 7 C 4.664605 2.816268 2.406687 2.406908 1.386304 8 O 1.791305 2.632171 3.994805 2.725777 5.027464 9 Si 3.179505 3.931024 5.293153 3.703918 6.209286 10 H 1.403559 2.745921 3.649560 3.571263 4.899002 11 C 1.859027 3.129943 3.960889 3.932187 5.193557 12 C 1.894952 2.859283 2.966022 4.211969 4.328141 13 C 4.299681 4.298087 5.558529 3.561620 6.116604 14 C 5.318757 5.097744 6.341096 4.074410 6.709787 15 C 4.590708 4.354104 5.401965 3.705229 5.839839 16 C 6.355121 5.816365 6.903200 4.637675 7.019330 17 C 5.758714 5.176845 6.051288 4.318255 6.192902 18 C 6.543836 5.850386 6.770738 4.745792 6.776109 19 H 5.536378 5.470539 6.773727 4.476398 7.203530 20 H 4.210381 4.159781 5.107570 3.852884 5.680621 21 H 7.218759 6.620061 7.685195 5.360204 7.706687 22 H 6.261171 5.591301 6.273585 4.858248 6.316394 23 H 7.511249 6.671105 7.470047 5.524058 7.306250 24 H 2.395499 3.761171 4.012159 5.039159 5.375807 25 H 2.555506 2.980344 2.700995 4.348181 3.942580 26 C 2.804391 3.927828 4.294461 4.991533 5.535109 27 C 2.759946 3.469178 3.377426 4.764024 4.607143 28 H 5.747241 3.898920 3.389167 3.390080 2.147507 29 H 2.984506 2.161144 1.077963 3.380408 2.115076 30 H 2.969429 2.147603 3.371837 1.076182 3.839258 31 H 3.690286 4.537769 4.813939 5.480094 5.910563 32 H 3.344047 4.758433 5.164388 5.846516 6.464346 33 H 3.049741 3.151650 2.799599 4.367890 3.849406 34 H 2.376984 3.048104 3.918688 3.557479 4.962220 35 H 2.424007 3.927459 4.913005 4.560515 6.151054 36 H 4.974526 3.401524 2.137855 3.845761 1.082493 37 H 4.974996 3.399203 3.844850 2.135528 3.376979 38 H 3.761138 4.470567 4.182048 5.798632 5.326198 39 O 3.476003 4.598962 5.799755 4.736419 6.852400 40 H 4.429710 5.480204 6.668923 5.516300 7.668096 41 O 4.373640 5.212277 6.605739 4.862766 7.497617 42 H 4.363987 5.388828 6.755105 5.188430 7.725450 6 7 8 9 10 6 C 0.000000 7 C 1.385411 0.000000 8 O 4.091511 5.075017 0.000000 9 Si 4.921657 6.061242 1.605728 0.000000 10 H 4.837287 5.396631 2.177679 2.896514 0.000000 11 C 5.175600 5.713975 2.493255 3.940563 2.960716 12 C 5.260954 5.317269 3.665307 4.951301 2.361145 13 C 4.375281 5.619568 2.887543 1.859916 4.017486 14 C 4.622321 5.969754 3.763146 2.853696 5.269502 15 C 4.308811 5.368068 3.630200 2.830329 4.079179 16 C 4.802297 6.081578 4.959890 4.149750 6.295168 17 C 4.503297 5.493180 4.860227 4.133875 5.336227 18 C 4.743951 5.850999 5.416051 4.658466 6.323234 19 H 5.101003 6.481961 3.834937 2.978328 5.634904 20 H 4.575217 5.451211 3.597260 2.941733 3.443589 21 H 5.385963 6.661320 5.765018 4.998600 7.265387 22 H 4.900875 5.674623 5.609131 4.973441 5.734848 23 H 5.290758 6.280305 6.453413 5.740838 7.307182 24 H 6.179605 6.329057 3.961931 5.034912 2.370725 25 H 5.209587 5.054509 4.304835 5.488614 2.746440 26 C 6.096510 6.335833 3.942976 5.378673 3.797392 27 C 5.705630 5.649757 4.371909 5.846675 3.664242 28 H 2.148028 1.082664 6.100672 7.009753 6.451894 29 H 3.839492 3.365370 4.488463 5.838184 3.721102 30 H 2.126221 3.371760 2.171899 2.880748 3.565272 31 H 6.471239 6.666433 4.640273 6.108889 4.807638 32 H 7.025061 7.299735 4.413229 5.665076 4.010785 33 H 5.109587 4.905279 4.572366 6.131505 4.156647 34 H 4.688084 5.296926 2.575587 4.067115 3.643358 35 H 5.876505 6.570592 2.482083 3.607287 3.139758 36 H 3.375472 2.146144 6.030364 7.239000 5.699429 37 H 1.082720 2.147372 4.589290 5.167504 5.600766 38 H 6.674455 6.482933 5.403383 6.827610 4.479977 39 O 5.974165 6.932925 2.604905 1.646178 2.544528 40 H 6.683942 7.679774 3.490860 2.254764 3.430583 41 O 6.017465 7.252808 2.672723 1.640735 4.295284 42 H 6.401247 7.581318 2.804761 2.246387 4.442260 11 12 13 14 15 11 C 0.000000 12 C 2.616253 0.000000 13 C 5.376973 6.067054 0.000000 14 C 6.143833 7.159028 1.397202 0.000000 15 C 6.023878 6.125702 1.397776 2.396955 0.000000 16 C 7.316176 8.125215 2.425068 1.388971 2.771347 17 C 7.216084 7.229431 2.426526 2.774527 1.387786 18 C 7.790316 8.155910 2.802553 2.405085 2.402631 19 H 6.035569 7.426315 2.147849 1.083976 3.381712 20 H 5.812534 5.529141 2.151786 3.384306 1.085314 21 H 8.027197 9.018487 3.403859 2.146782 3.854326 22 H 7.860979 7.535532 3.404664 3.857371 2.145484 23 H 8.784121 9.065742 3.885488 3.387336 3.384521 24 H 2.928124 1.097412 6.337184 7.512384 6.414785 25 H 3.632871 1.089470 6.355676 7.491869 6.176648 26 C 1.526636 2.416047 6.812023 7.632940 7.326941 27 C 2.482485 1.518904 7.038435 7.966987 7.273558 28 H 6.758400 6.341680 6.389414 6.600254 6.066137 29 H 3.978231 2.403184 6.323791 7.215862 6.144862 30 H 3.905002 4.657976 2.691186 3.106245 3.162317 31 H 2.174515 3.384533 7.500083 8.180768 8.105820 32 H 2.152667 2.770180 7.256807 8.155601 7.775931 33 H 2.859076 2.165925 7.113995 7.927086 7.327501 34 H 1.091498 3.386423 5.292120 5.838797 6.047543 35 H 1.088119 3.339703 5.267196 6.020355 6.059961 36 H 5.959340 4.812409 7.161075 7.769342 6.803565 37 H 5.930906 6.257381 4.304609 4.240000 4.291755 38 H 3.431410 2.193860 8.058994 9.028321 8.237555 39 O 4.447139 4.834281 2.874412 4.108587 3.261757 40 H 5.375587 5.732871 3.101478 4.249651 3.405590 41 O 4.514488 6.130481 2.783263 3.115737 4.057486 42 H 4.116747 6.017843 3.650507 3.965211 4.904600 16 17 18 19 20 16 C 0.000000 17 C 2.403713 0.000000 18 C 1.388488 1.388610 0.000000 19 H 2.142923 3.858483 3.384880 0.000000 20 H 3.856597 2.138849 3.381600 4.283907 0.000000 21 H 1.082981 3.385363 2.145482 2.466918 4.939577 22 H 3.386142 1.082848 2.146937 4.941330 2.459811 23 H 2.146902 2.145889 1.082937 4.279217 4.274412 24 H 8.558634 7.611008 8.601916 7.755751 5.727735 25 H 8.323723 7.160359 8.175898 7.894390 5.489886 26 C 8.767114 8.501902 9.158037 7.555547 6.989704 27 C 8.960620 8.349222 9.132484 8.083604 6.811092 28 H 6.512152 5.971509 6.199351 7.133706 6.218727 29 H 7.854139 6.881893 7.701750 7.628557 5.703751 30 H 3.842043 3.889669 4.183008 3.425429 3.510000 31 H 9.298855 9.233511 9.779110 8.004412 7.862907 32 H 9.357090 9.027486 9.749174 8.060402 7.357174 33 H 8.816449 8.281149 8.976997 8.056167 6.961908 34 H 6.953886 7.131421 7.532457 5.640197 6.016576 35 H 7.298065 7.331150 7.875114 5.803444 5.875657 36 H 8.025065 7.093729 7.704247 8.280138 6.578644 37 H 4.176647 4.232433 4.171231 4.713453 4.787892 38 H 10.021408 9.314066 10.150811 9.153584 7.701621 39 O 5.260406 4.627039 5.472369 4.397846 2.868568 40 H 5.320327 4.671111 5.495403 4.561863 3.053581 41 O 4.492222 5.191566 5.368092 2.680171 4.392438 42 H 5.343723 6.075211 6.258041 3.415996 5.157073 21 22 23 24 25 21 H 0.000000 22 H 4.281135 0.000000 23 H 2.472719 2.473288 0.000000 24 H 9.485205 7.913852 9.552915 0.000000 25 H 9.253815 7.314316 9.014038 1.745569 0.000000 26 C 9.491811 9.048517 10.125946 2.654346 3.426723 27 C 9.755804 8.732883 10.033503 2.137352 2.222447 28 H 6.985706 6.061126 6.456544 7.364141 6.013544 29 H 8.673376 7.046707 8.424169 3.450383 1.955417 30 H 4.560842 4.629117 5.065175 5.331849 4.956246 31 H 9.937737 9.825122 10.725335 3.708902 4.314068 32 H 10.114943 9.563369 10.752427 2.556552 3.787371 33 H 9.555508 8.656852 9.815846 3.057510 2.577418 34 H 7.558835 7.844653 8.487127 3.902803 4.290599 35 H 7.993265 8.044169 8.913946 3.337214 4.381690 36 H 8.699382 7.109571 8.164012 5.855460 4.275717 37 H 4.610097 4.696768 4.599139 7.133436 6.246587 38 H 10.832261 9.638922 11.042616 2.494412 2.636499 39 O 6.204168 5.227306 6.521937 4.605997 5.278353 40 H 6.244656 5.238048 6.508901 5.437872 6.125473 41 O 5.078734 6.151492 6.416310 6.139920 6.828883 42 H 5.871417 7.023515 7.304564 5.978386 6.832534 26 27 28 29 30 26 C 0.000000 27 C 1.534340 0.000000 28 H 7.340888 6.617978 0.000000 29 H 3.945380 2.733373 4.254613 0.000000 30 H 5.195575 5.251963 4.265127 4.286602 0.000000 31 H 1.090205 2.188216 7.607062 4.504137 5.691664 32 H 1.092064 2.147833 8.325165 4.725246 5.965325 33 H 2.162661 1.093780 5.807899 2.222707 4.999526 34 H 2.195407 3.070788 6.286603 4.147638 3.493078 35 H 2.198710 3.371573 7.621101 4.964924 4.296239 36 H 6.072335 4.966101 2.479176 2.418055 4.921687 37 H 6.968936 6.704007 2.483303 4.922192 2.432463 38 H 2.178271 1.091154 7.398347 3.351424 6.326575 39 O 5.643224 5.978540 7.912824 6.121880 4.150688 40 H 6.562216 6.910170 8.619760 7.006864 4.872815 41 O 5.981257 6.783866 8.161418 7.157653 3.898116 42 H 5.520987 6.501454 8.523162 7.223308 4.289926 31 32 33 34 35 31 H 0.000000 32 H 1.756726 0.000000 33 H 2.441236 3.040168 0.000000 34 H 2.392171 3.019857 3.075187 0.000000 35 H 2.783260 2.359240 3.897870 1.744937 0.000000 36 H 6.390505 6.980858 4.145343 5.776038 6.966230 37 H 7.299549 7.890962 6.116179 5.350961 6.527186 38 H 2.621573 2.408949 1.759646 4.061524 4.201351 39 O 6.548510 5.673036 6.488193 4.933890 4.027207 40 H 7.465243 6.530203 7.439404 5.848357 4.883534 41 O 6.537750 6.183557 7.088536 4.489147 3.891755 42 H 5.995809 5.656431 6.855911 4.101539 3.351841 36 37 38 39 40 36 H 0.000000 37 H 4.279453 0.000000 38 H 5.504024 7.698222 0.000000 39 O 7.788332 6.358586 6.809560 0.000000 40 H 8.603378 6.975677 7.711569 0.959802 0.000000 41 O 8.548562 6.101378 7.752344 2.723102 2.995218 42 H 8.751808 6.562980 7.430579 3.172783 3.542780 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3764886 0.2116358 0.1541284 Leave Link 202 at Sat Mar 3 09:09:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6476386786 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031545577 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6444841209 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.97D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 389.252 Ang**2 GePol: Cavity volume = 490.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151146767 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6293694441 Hartrees. Leave Link 301 at Sat Mar 3 09:09:42 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96421. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.08D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 09:09:45 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:09:46 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000026 0.000003 Rot= 1.000000 0.000082 -0.000040 0.000000 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46003660435 Leave Link 401 at Sat Mar 3 09:09:54 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2520 823. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-14 for 2038 1912. E= -1479.00405942475 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00405942475 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=5.51D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1479.00411256742 Delta-E= -0.000053142670 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00411256742 IErMin= 2 ErrMin= 6.90D-05 ErrMax= 6.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=1.41D-04 DE=-5.31D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.12D+00 E= -1479.00411592597 Delta-E= -0.000003358549 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00411592597 IErMin= 3 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.579D-01 0.962D+00 Coeff: -0.202D-01 0.579D-01 0.962D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.02D-07 MaxDP=5.96D-05 DE=-3.36D-06 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 1.14D+00 1.05D+00 E= -1479.00411607000 Delta-E= -0.000000144027 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00411607000 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.116D+00 0.549D+00 0.565D+00 Coeff: 0.208D-02-0.116D+00 0.549D+00 0.565D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.57D-05 DE=-1.44D-07 OVMax= 5.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.79D-01 E= -1479.00411615205 Delta-E= -0.000000082051 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00411615205 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 9.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.502D-01 0.111D+00 0.206D+00 0.730D+00 Coeff: 0.267D-02-0.502D-01 0.111D+00 0.206D+00 0.730D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=8.47D-06 DE=-8.21D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.31D-01 8.07D-01 E= -1479.00411615540 Delta-E= -0.000000003353 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00411615540 IErMin= 6 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-03-0.626D-02-0.968D-02 0.187D-01 0.225D+00 0.771D+00 Coeff: 0.668D-03-0.626D-02-0.968D-02 0.187D-01 0.225D+00 0.771D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.69D-06 DE=-3.35D-09 OVMax= 3.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.36D-01 8.86D-01 CP: 9.59D-01 E= -1479.00411615549 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00411615549 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04 0.376D-02-0.185D-01-0.175D-01 0.855D-02 0.327D+00 Coeff-Com: 0.697D+00 Coeff: -0.430D-04 0.376D-02-0.185D-01-0.175D-01 0.855D-02 0.327D+00 Coeff: 0.697D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=4.59D-07 DE=-8.46D-11 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00411616 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473735883224D+03 PE=-7.572685517461D+03 EE= 2.573316148637D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Sat Mar 3 09:24:06 2018, MaxMem= 3087007744 cpu: 10164.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:24:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.61338432D+02 Leave Link 801 at Sat Mar 3 09:24:06 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:24:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:24:07 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:24:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:24:07 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96421. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 09:24:29 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:24:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:29:14 2018, MaxMem= 3087007744 cpu: 3408.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.50251173D-01-1.76448556D-01 9.71946102D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000096542 -0.000030903 -0.000017831 2 6 -0.000002107 -0.000001576 0.000002727 3 6 -0.000007709 0.000190992 -0.000028587 4 6 0.000051593 -0.000206117 -0.000026116 5 6 0.000015972 0.000166548 -0.000009685 6 6 0.000079219 -0.000244299 -0.000009879 7 6 0.000072392 -0.000051528 -0.000042576 8 8 -0.000036912 -0.000073928 0.000012781 9 14 -0.000010946 -0.000036178 0.000033491 10 1 -0.000006254 -0.000001823 -0.000000573 11 6 0.000002390 -0.000048123 0.000053508 12 6 -0.000058859 0.000035245 -0.000058600 13 6 0.000005189 0.000005419 0.000013376 14 6 -0.000067462 0.000087638 -0.000030543 15 6 0.000074327 -0.000033423 0.000025766 16 6 -0.000085453 0.000124165 -0.000043368 17 6 0.000054643 0.000003860 0.000011672 18 6 -0.000018617 0.000086540 -0.000031989 19 1 -0.000008299 0.000012024 -0.000003429 20 1 0.000007800 -0.000010729 0.000006269 21 1 -0.000008627 0.000018545 -0.000008031 22 1 0.000007599 -0.000003817 0.000001689 23 1 -0.000002522 0.000009934 -0.000004031 24 1 -0.000008154 -0.000003851 -0.000005828 25 1 -0.000007881 0.000006721 -0.000012218 26 6 0.000017281 -0.000044758 0.000088428 27 6 -0.000009318 0.000052452 0.000028550 28 1 0.000008872 -0.000006453 -0.000003339 29 1 -0.000019035 0.000028217 0.000005346 30 1 0.000016701 -0.000028335 -0.000000214 31 1 0.000003348 0.000000333 0.000014478 32 1 0.000001418 -0.000010826 0.000007306 33 1 0.000001039 0.000011261 0.000003069 34 1 -0.000000076 -0.000002340 0.000006445 35 1 0.000001698 -0.000007691 0.000003629 36 1 -0.000011187 0.000026829 -0.000003932 37 1 0.000026925 -0.000033421 -0.000009251 38 1 -0.000000865 0.000004839 0.000001421 39 8 0.000059386 -0.000035853 0.000025489 40 1 0.000005310 0.000000488 0.000001784 41 8 -0.000041416 0.000038700 0.000003545 42 1 -0.000004860 0.000005221 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244299 RMS 0.000049422 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:29:14 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 300 Point Number: 157 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.457631 -0.261005 -1.154532 2 6 1.621008 -0.441017 0.677771 3 6 2.870478 -0.383407 1.302644 4 6 0.504213 -0.646601 1.492642 5 6 2.996774 -0.513783 2.678252 6 6 0.627924 -0.764452 2.869761 7 6 1.874436 -0.698458 3.470774 8 8 -0.318389 -0.488347 -1.101224 9 14 -1.652563 0.372408 -1.340897 10 1 1.155296 1.039418 -1.587512 11 6 1.506396 -1.853020 -2.113225 12 6 3.277796 0.005242 -1.609456 13 6 -2.417868 0.964637 0.247455 14 6 -3.426200 0.242546 0.890903 15 6 -1.909507 2.098623 0.887314 16 6 -3.906330 0.635743 2.133526 17 6 -2.386424 2.497916 2.127905 18 6 -3.384844 1.763256 2.753741 19 1 -3.839497 -0.637088 0.410867 20 1 -1.122193 2.674728 0.411765 21 1 -4.687974 0.064235 2.618562 22 1 -1.977634 3.378156 2.608144 23 1 -3.756649 2.070908 3.723206 24 1 3.220868 0.469810 -2.602054 25 1 3.813426 0.713571 -0.978333 26 6 2.917605 -2.167154 -2.603559 27 6 3.914230 -1.366149 -1.755428 28 1 1.972113 -0.791413 4.545008 29 1 3.771892 -0.237235 0.729853 30 1 -0.475711 -0.715094 1.053069 31 1 3.120921 -3.237568 -2.565825 32 1 3.018584 -1.855416 -3.645301 33 1 4.035774 -1.846596 -0.780363 34 1 1.122714 -2.599740 -1.415684 35 1 0.776019 -1.779823 -2.916465 36 1 3.980263 -0.466219 3.128006 37 1 -0.262606 -0.908828 3.468422 38 1 4.897162 -1.339205 -2.228436 39 8 -1.216337 1.659719 -2.269573 40 1 -1.905505 2.281684 -2.513349 41 8 -2.811807 -0.537291 -2.062432 42 1 -2.517959 -1.203391 -2.687821 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.49808 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. Point Number158 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:29:14 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.456634 -0.261330 -1.154777 2 6 0 1.621105 -0.440980 0.677392 3 6 0 2.870393 -0.377975 1.302074 4 6 0 0.505336 -0.652548 1.492179 5 6 0 2.997553 -0.508906 2.677550 6 6 0 0.629923 -0.771373 2.869141 7 6 0 1.876227 -0.699977 3.469995 8 8 0 -0.319134 -0.489861 -1.101030 9 14 0 -1.652700 0.371984 -1.340469 10 1 0 1.153266 1.038875 -1.587759 11 6 0 1.506493 -1.854375 -2.111728 12 6 0 3.276152 0.006187 -1.611108 13 6 0 -2.417587 0.964814 0.247782 14 6 0 -3.428195 0.244974 0.890153 15 6 0 -1.907345 2.097672 0.888148 16 6 0 -3.908761 0.639282 2.132256 17 6 0 -2.384716 2.498087 2.128190 18 6 0 -3.385459 1.765684 2.752961 19 1 0 -3.842983 -0.633696 0.409642 20 1 0 -1.118291 2.672035 0.413368 21 1 0 -4.692204 0.069551 2.616479 22 1 0 -1.974516 3.377457 2.608821 23 1 0 -3.757661 2.074234 3.721989 24 1 0 3.218028 0.468739 -2.604597 25 1 0 3.811258 0.716514 -0.981791 26 6 0 2.918110 -2.168434 -2.601036 27 6 0 3.914044 -1.364727 -1.754575 28 1 0 1.974511 -0.793597 4.544117 29 1 0 3.770972 -0.227121 0.729174 30 1 0 -0.474330 -0.724994 1.052515 31 1 0 3.122306 -3.238587 -2.560877 32 1 0 3.019046 -1.858961 -3.643455 33 1 0 4.036268 -1.843016 -0.778532 34 1 0 1.122710 -2.600479 -1.413599 35 1 0 0.776511 -1.782345 -2.915439 36 1 0 3.980846 -0.456938 3.127240 37 1 0 -0.259739 -0.920672 3.467879 38 1 0 4.896856 -1.337689 -2.227824 39 8 0 -1.215222 1.658978 -2.269040 40 1 0 -1.903774 2.281727 -2.512554 41 8 0 -2.812712 -0.536529 -2.062237 42 1 0 -2.519531 -1.202170 -2.688426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848288 0.000000 3 C 2.836977 1.398184 0.000000 4 C 2.839788 1.397705 2.388520 0.000000 5 C 4.137928 2.428961 1.387532 2.763491 0.000000 6 C 4.139506 2.428037 2.762276 1.387683 2.389826 7 C 4.664438 2.816166 2.406643 2.406937 1.386308 8 O 1.791220 2.632433 3.995061 2.725978 5.027767 9 Si 3.178605 3.930710 5.291866 3.705494 6.208486 10 H 1.403581 2.745861 3.647893 3.573058 4.897946 11 C 1.859041 3.128899 3.961568 3.928721 5.193335 12 C 1.894848 2.859436 2.966285 4.212095 4.328455 13 C 4.298859 4.297890 5.556739 3.564809 6.115502 14 C 5.319741 5.100121 6.342709 4.079295 6.712180 15 C 4.588550 4.351911 5.396939 3.708044 5.835600 16 C 6.356348 5.819194 6.905139 4.643574 7.022311 17 C 5.757449 5.175860 6.047344 4.322431 6.189718 18 C 6.544086 5.851754 6.770231 4.751389 6.776598 19 H 5.538232 5.474038 6.777260 4.481085 7.207767 20 H 4.206418 4.155101 5.099212 3.853940 5.673189 21 H 7.220808 6.624090 7.689006 5.366554 7.711725 22 H 6.259252 5.589219 6.267695 4.861841 6.311102 23 H 7.511763 6.672855 7.469968 5.529967 7.307283 24 H 2.395305 3.761543 4.012462 5.039797 5.376380 25 H 2.555456 2.981519 2.701698 4.350171 3.943925 26 C 2.804393 3.926119 4.294448 4.987364 5.533878 27 C 2.759729 3.467758 3.377275 4.761082 4.606096 28 H 5.747077 3.898820 3.389128 3.390088 2.147496 29 H 2.984393 2.161099 1.077967 3.380465 2.115123 30 H 2.969132 2.147610 3.371925 1.076243 3.839454 31 H 3.689937 4.535041 4.813414 5.473883 5.908286 32 H 3.344708 4.757587 5.164656 5.843707 6.463607 33 H 3.049229 3.149354 2.799023 4.363580 3.847503 34 H 2.376997 3.046979 3.920306 3.552342 4.962581 35 H 2.424043 3.926962 4.913655 4.558188 6.151113 36 H 4.974492 3.401527 2.137889 3.845888 1.082491 37 H 4.974898 3.399190 3.844861 2.135560 3.376999 38 H 3.760997 4.469330 4.181839 5.795971 5.325121 39 O 3.473900 4.597395 5.796058 4.738169 6.849521 40 H 4.427533 5.478473 6.664689 5.518303 7.664712 41 O 4.373390 5.212814 6.606165 4.863824 7.498368 42 H 4.364304 5.390084 6.756824 5.189351 7.727388 6 7 8 9 10 6 C 0.000000 7 C 1.385423 0.000000 8 O 4.091725 5.075236 0.000000 9 Si 4.923256 6.061600 1.605773 0.000000 10 H 4.838888 5.396957 2.177591 2.894709 0.000000 11 C 5.172071 5.711826 2.493255 3.941068 2.961454 12 C 5.261155 5.317524 3.665014 4.949812 2.360855 13 C 4.378719 5.620589 2.887712 1.859850 4.015680 14 C 4.627923 5.973726 3.764446 2.853803 5.268786 15 C 4.312015 5.367326 3.629679 2.830120 4.076580 16 C 4.809636 6.086809 4.961303 4.149829 6.294625 17 C 4.508483 5.493968 4.860280 4.133734 5.334312 18 C 4.751152 5.854823 5.416925 4.658435 6.322192 19 H 5.106366 6.486872 3.836708 2.978527 5.634679 20 H 4.576475 5.447988 3.595781 2.941390 3.439723 21 H 5.394073 6.668204 5.766850 4.998749 7.265310 22 H 4.905472 5.674091 5.608871 4.973261 5.732649 23 H 5.298653 6.284938 6.454422 5.740818 7.306339 24 H 6.180450 6.329849 3.961205 5.033028 2.371130 25 H 5.211946 5.056599 4.304614 5.486547 2.745184 26 C 6.091831 6.332400 3.943016 5.379132 3.798452 27 C 5.702304 5.647187 4.371762 5.846049 3.664290 28 H 2.148012 1.082665 6.100881 7.010249 6.452310 29 H 3.839513 3.365375 4.488614 5.835973 3.717972 30 H 2.126418 3.371936 2.171895 2.884145 3.568101 31 H 6.464071 6.660981 4.640060 6.109525 4.808405 32 H 7.021728 7.297290 4.413820 5.666222 4.013038 33 H 5.104618 4.901254 4.572151 6.130771 4.155941 34 H 4.682983 5.294259 2.575136 4.067406 3.643647 35 H 5.874088 6.569220 2.482545 3.608702 3.140694 36 H 3.375525 2.146152 6.030687 7.237705 5.697708 37 H 1.082717 2.147338 4.589559 5.170252 5.603202 38 H 6.671317 6.480432 5.403242 6.826936 4.480201 39 O 5.975957 6.932406 2.604752 1.646204 2.541339 40 H 6.686081 7.679183 3.490728 2.254759 3.427159 41 O 6.018752 7.253857 2.672831 1.640723 4.293718 42 H 6.402436 7.582943 2.805166 2.246407 4.441079 11 12 13 14 15 11 C 0.000000 12 C 2.616105 0.000000 13 C 5.377129 6.065732 0.000000 14 C 6.145706 7.159720 1.397190 0.000000 15 C 6.022642 6.122845 1.397777 2.396972 0.000000 16 C 7.318107 8.126288 2.425039 1.388971 2.771348 17 C 7.215423 7.227540 2.426508 2.774545 1.387775 18 C 7.791098 8.155856 2.802515 2.405085 2.402615 19 H 6.038564 7.427985 2.147833 1.083975 3.381720 20 H 5.809818 5.524163 2.151788 3.384318 1.085318 21 H 8.030023 9.020599 3.403837 2.146787 3.854328 22 H 7.859584 7.532780 3.404653 3.857389 2.145478 23 H 8.785074 9.066050 3.885450 3.387334 3.384505 24 H 2.927308 1.097430 6.335796 7.512365 6.412654 25 H 3.632929 1.089469 6.353898 7.492410 6.173062 26 C 1.526670 2.416014 6.811951 7.634693 7.325236 27 C 2.482663 1.518846 7.037453 7.968325 7.270540 28 H 6.756076 6.341981 6.390698 6.604492 6.065834 29 H 3.980772 2.403373 6.320658 7.216426 6.137852 30 H 3.900204 4.657857 2.698017 3.113281 3.169856 31 H 2.174541 3.384419 7.499837 8.182535 8.103630 32 H 2.152679 2.770436 7.257576 8.157638 7.775583 33 H 2.859598 2.165758 7.112628 7.928583 7.323481 34 H 1.091487 3.386891 5.291995 5.840772 6.045816 35 H 1.088124 3.338911 5.268312 6.022633 6.060106 36 H 5.960037 4.812798 7.159092 7.771173 6.797820 37 H 5.926498 6.257611 4.310497 4.247648 4.298838 38 H 3.431473 2.193860 8.057991 9.029567 8.234569 39 O 4.447036 4.830842 2.874359 4.108182 3.261798 40 H 5.375679 5.729077 3.101245 4.248604 3.405681 41 O 4.516049 6.129627 2.783225 3.115473 4.057521 42 H 4.119079 6.017531 3.650689 3.965618 4.904652 16 17 18 19 20 16 C 0.000000 17 C 2.403723 0.000000 18 C 1.388489 1.388610 0.000000 19 H 2.142942 3.858499 3.384892 0.000000 20 H 3.856603 2.138856 3.381599 4.283903 0.000000 21 H 1.082982 3.385368 2.145479 2.466954 4.939583 22 H 3.386151 1.082849 2.146939 4.941347 2.459828 23 H 2.146897 2.145885 1.082937 4.279230 4.274413 24 H 8.559087 7.609748 8.601832 7.756215 5.724184 25 H 8.324779 7.157938 8.175687 7.895984 5.483702 26 C 8.768893 8.500703 9.158468 7.558570 6.986366 27 C 8.962131 8.346949 9.132365 8.086390 6.805866 28 H 6.517907 5.972833 6.203824 7.138816 6.216037 29 H 7.854782 6.875791 7.699447 7.631495 5.692955 30 H 3.849988 3.898063 4.191618 3.430662 3.516106 31 H 9.300498 9.231688 9.779090 8.007789 7.859024 32 H 9.359197 9.027535 9.750378 8.063269 7.355631 33 H 8.818049 8.277876 8.976424 8.059579 6.955271 34 H 6.955922 7.130335 7.533073 5.643629 6.013261 35 H 7.300361 7.331687 7.876627 5.806486 5.874754 36 H 8.027303 7.088769 7.703413 8.284255 6.569381 37 H 4.187207 4.242428 4.183030 4.719619 4.793192 38 H 10.022854 9.311783 10.150658 9.156234 7.696478 39 O 5.259881 4.626819 5.471911 4.397366 2.868971 40 H 5.319009 4.670612 5.494300 4.560642 3.054561 41 O 4.491951 5.191508 5.367900 2.679754 4.392559 42 H 5.344145 6.075349 6.258329 3.416536 5.156944 21 22 23 24 25 21 H 0.000000 22 H 4.281137 0.000000 23 H 2.472706 2.473285 0.000000 24 H 9.486346 7.912198 9.553195 0.000000 25 H 9.256078 7.310834 9.014294 1.745512 0.000000 26 C 9.494626 9.046397 10.126539 2.654174 3.426746 27 C 9.758625 8.729414 10.033656 2.137421 2.222459 28 H 6.993275 6.061178 6.462054 7.365048 6.015791 29 H 8.676133 7.038231 8.422203 3.450217 1.954347 30 H 4.568123 4.637106 5.073661 5.332257 4.958086 31 H 9.940591 9.822190 10.725410 3.708819 4.314046 32 H 10.117772 9.562776 10.753769 2.556757 3.787496 33 H 9.558778 8.651995 9.815542 3.057488 2.577428 34 H 7.561998 7.842729 8.487946 3.902426 4.291526 35 H 7.996154 8.044200 8.915568 3.335416 4.380979 36 H 8.704014 7.101949 8.163642 5.855999 4.276668 37 H 4.620840 4.706628 4.611886 7.134443 6.249237 38 H 10.835020 9.635428 11.042742 2.494714 2.636449 39 O 6.203546 5.227162 6.521416 4.602496 5.273590 40 H 6.243080 5.237758 6.507647 5.433991 6.120026 41 O 5.078406 6.151475 6.416095 6.137959 6.827479 42 H 5.871951 7.023592 7.304876 5.976499 6.831752 26 27 28 29 30 26 C 0.000000 27 C 1.534380 0.000000 28 H 7.337150 6.615248 0.000000 29 H 3.947957 2.735622 4.254640 0.000000 30 H 5.190434 5.248508 4.265304 4.286609 0.000000 31 H 1.090200 2.188224 7.601076 4.507120 5.684236 32 H 1.092062 2.147826 8.322403 4.727386 5.961685 33 H 2.162797 1.093782 5.803682 2.225910 4.994818 34 H 2.195480 3.071627 6.283691 4.151819 3.485642 35 H 2.198718 3.371368 7.619567 4.966762 4.292697 36 H 6.072213 4.965951 2.479165 2.418178 4.921883 37 H 6.963286 6.700125 2.483206 4.922210 2.432760 38 H 2.178269 1.091153 7.395628 3.353328 6.323421 39 O 5.643026 5.976356 7.912562 6.116273 4.155114 40 H 6.562190 6.907833 8.619473 7.000419 4.877847 41 O 5.982955 6.784527 8.162567 7.157696 3.899388 42 H 5.523517 6.503028 8.524847 7.225036 4.290126 31 32 33 34 35 31 H 0.000000 32 H 1.756703 0.000000 33 H 2.441250 3.040194 0.000000 34 H 2.392031 3.019635 3.076667 0.000000 35 H 2.783722 2.358991 3.898213 1.744913 0.000000 36 H 6.389784 6.980906 4.144797 5.777796 6.966953 37 H 7.290875 7.886817 6.110516 5.344319 6.524035 38 H 2.621711 2.408715 1.759662 4.062238 4.200925 39 O 6.548699 5.673970 6.485655 4.933628 4.028341 40 H 7.465768 6.531339 7.436695 5.848354 4.884969 41 O 6.540199 6.185344 7.089664 4.490899 3.893910 42 H 5.999465 5.658558 6.858343 4.104433 3.354404 36 37 38 39 40 36 H 0.000000 37 H 4.279444 0.000000 38 H 5.503772 7.694504 0.000000 39 O 7.784347 6.362372 6.807290 0.000000 40 H 8.598623 6.980242 7.709073 0.959802 0.000000 41 O 8.549236 6.103066 7.752852 2.723050 2.995250 42 H 8.753984 6.563992 7.431911 3.172267 3.542263 41 42 41 O 0.000000 42 H 0.959764 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3764979 0.2116034 0.1541429 Leave Link 202 at Sat Mar 3 09:29:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6357161793 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031554994 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6325606799 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.00% GePol: Cavity surface area = 389.310 Ang**2 GePol: Cavity volume = 490.140 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151170038 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6174436761 Hartrees. Leave Link 301 at Sat Mar 3 09:29:15 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96414. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 09:29:18 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:29:18 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000024 0.000006 Rot= 1.000000 0.000082 -0.000040 0.000003 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46006572457 Leave Link 401 at Sat Mar 3 09:29:27 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2878. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1854 1293. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2689. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-14 for 2738 1461. E= -1479.00407754155 DIIS: error= 3.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00407754155 IErMin= 1 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 4.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=5.59D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00413161248 Delta-E= -0.000054070930 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00413161248 IErMin= 2 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.110D+01 Coeff: -0.102D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.43D-04 DE=-5.41D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.12D+00 E= -1479.00413504815 Delta-E= -0.000003435673 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00413504815 IErMin= 3 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.548D-01 0.965D+00 Coeff: -0.200D-01 0.548D-01 0.965D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=6.06D-05 DE=-3.44D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 1.13D+00 1.05D+00 E= -1479.00413519582 Delta-E= -0.000000147666 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00413519582 IErMin= 4 ErrMin= 6.71D-06 ErrMax= 6.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.116D+00 0.550D+00 0.564D+00 Coeff: 0.207D-02-0.116D+00 0.550D+00 0.564D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=3.61D-05 DE=-1.48D-07 OVMax= 5.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.76D-01 E= -1479.00413527897 Delta-E= -0.000000083158 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00413527897 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.501D-01 0.110D+00 0.206D+00 0.731D+00 Coeff: 0.268D-02-0.501D-01 0.110D+00 0.206D+00 0.731D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=8.72D-06 DE=-8.32D-08 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.28D-01 8.07D-01 E= -1479.00413528253 Delta-E= -0.000000003552 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00413528253 IErMin= 6 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.611D-02-0.981D-02 0.184D-01 0.222D+00 0.775D+00 Coeff: 0.660D-03-0.611D-02-0.981D-02 0.184D-01 0.222D+00 0.775D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=1.80D-06 DE=-3.55D-09 OVMax= 3.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.33D-01 8.86D-01 CP: 9.63D-01 E= -1479.00413528267 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00413528267 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.375D-02-0.183D-01-0.173D-01 0.802D-02 0.328D+00 Coeff-Com: 0.696D+00 Coeff: -0.442D-04 0.375D-02-0.183D-01-0.173D-01 0.802D-02 0.328D+00 Coeff: 0.696D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=4.42D-07 DE=-1.44D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00413528 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473735915276D+03 PE=-7.572662600626D+03 EE= 2.573305106392D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 09:43:38 2018, MaxMem= 3087007744 cpu: 10153.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 09:43:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60922455D+02 Leave Link 801 at Sat Mar 3 09:43:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 09:43:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 09:43:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 09:43:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 09:43:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96414. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 09:44:01 2018, MaxMem= 3087007744 cpu: 260.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 09:44:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 09:48:45 2018, MaxMem= 3087007744 cpu: 3413.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49769332D-01-1.75483115D-01 9.72092425D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000084949 -0.000028374 -0.000024814 2 6 -0.000003132 -0.000002006 0.000001176 3 6 -0.000010259 0.000188614 -0.000028054 4 6 0.000050638 -0.000203203 -0.000032412 5 6 0.000008358 0.000164883 -0.000007525 6 6 0.000074381 -0.000240253 -0.000014151 7 6 0.000065094 -0.000048611 -0.000044497 8 8 -0.000031814 -0.000066973 0.000005055 9 14 -0.000012000 -0.000034962 0.000035524 10 1 -0.000005632 -0.000001549 -0.000001009 11 6 0.000004647 -0.000045988 0.000049042 12 6 -0.000052120 0.000030938 -0.000056230 13 6 0.000006572 0.000004278 0.000016436 14 6 -0.000065759 0.000087646 -0.000028386 15 6 0.000076211 -0.000034915 0.000028556 16 6 -0.000084521 0.000124733 -0.000041044 17 6 0.000056140 0.000002751 0.000014846 18 6 -0.000017127 0.000086617 -0.000029846 19 1 -0.000008057 0.000012228 -0.000003220 20 1 0.000007701 -0.000011055 0.000006677 21 1 -0.000008258 0.000018843 -0.000008003 22 1 0.000007614 -0.000004065 0.000001914 23 1 -0.000002406 0.000009993 -0.000003835 24 1 -0.000007244 -0.000003927 -0.000005849 25 1 -0.000007093 0.000006116 -0.000011716 26 6 0.000019408 -0.000046179 0.000087348 27 6 -0.000006591 0.000046697 0.000031233 28 1 0.000007975 -0.000006102 -0.000003313 29 1 -0.000020025 0.000027833 0.000006114 30 1 0.000017194 -0.000027455 -0.000000574 31 1 0.000003174 -0.000000132 0.000014258 32 1 0.000001911 -0.000010676 0.000006993 33 1 0.000000936 0.000010406 0.000003565 34 1 -0.000000268 -0.000002275 0.000005977 35 1 0.000001963 -0.000007227 0.000003002 36 1 -0.000012434 0.000026268 -0.000003638 37 1 0.000026338 -0.000031856 -0.000010139 38 1 -0.000000412 0.000004191 0.000001920 39 8 0.000045564 -0.000032229 0.000023999 40 1 0.000004186 0.000000708 0.000002324 41 8 -0.000041109 0.000031483 0.000012400 42 1 -0.000004792 0.000004784 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240253 RMS 0.000048259 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 09:48:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 300 Point Number: 158 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.456634 -0.261330 -1.154777 2 6 1.621105 -0.440980 0.677392 3 6 2.870393 -0.377975 1.302074 4 6 0.505336 -0.652548 1.492179 5 6 2.997553 -0.508906 2.677550 6 6 0.629923 -0.771373 2.869141 7 6 1.876227 -0.699977 3.469995 8 8 -0.319134 -0.489861 -1.101030 9 14 -1.652700 0.371984 -1.340469 10 1 1.153266 1.038875 -1.587759 11 6 1.506493 -1.854375 -2.111728 12 6 3.276152 0.006187 -1.611108 13 6 -2.417587 0.964814 0.247782 14 6 -3.428195 0.244974 0.890153 15 6 -1.907345 2.097672 0.888148 16 6 -3.908761 0.639282 2.132256 17 6 -2.384716 2.498087 2.128190 18 6 -3.385459 1.765684 2.752961 19 1 -3.842983 -0.633696 0.409642 20 1 -1.118291 2.672035 0.413368 21 1 -4.692204 0.069551 2.616479 22 1 -1.974516 3.377457 2.608821 23 1 -3.757661 2.074234 3.721989 24 1 3.218028 0.468739 -2.604597 25 1 3.811258 0.716514 -0.981791 26 6 2.918110 -2.168434 -2.601036 27 6 3.914044 -1.364727 -1.754575 28 1 1.974511 -0.793597 4.544117 29 1 3.770972 -0.227121 0.729174 30 1 -0.474330 -0.724994 1.052515 31 1 3.122306 -3.238587 -2.560877 32 1 3.019046 -1.858961 -3.643455 33 1 4.036268 -1.843016 -0.778532 34 1 1.122710 -2.600479 -1.413599 35 1 0.776511 -1.782345 -2.915439 36 1 3.980846 -0.456938 3.127240 37 1 -0.259739 -0.920672 3.467879 38 1 4.896856 -1.337689 -2.227824 39 8 -1.215222 1.658978 -2.269040 40 1 -1.903774 2.281727 -2.512554 41 8 -2.812712 -0.536529 -2.062237 42 1 -2.519531 -1.202170 -2.688426 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.60957 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. Point Number159 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 09:48:46 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455740 -0.261636 -1.155102 2 6 0 1.621195 -0.440946 0.676943 3 6 0 2.870230 -0.372501 1.301524 4 6 0 0.506435 -0.658534 1.491565 5 6 0 2.998161 -0.503971 2.676877 6 6 0 0.631805 -0.778304 2.868378 7 6 0 1.877829 -0.701450 3.469165 8 8 0 -0.319794 -0.491258 -1.100991 9 14 0 -1.652851 0.371567 -1.340013 10 1 0 1.151417 1.038360 -1.588122 11 6 0 1.506649 -1.855694 -2.110326 12 6 0 3.274657 0.007034 -1.612727 13 6 0 -2.417251 0.964970 0.248192 14 6 0 -3.430195 0.247451 0.889453 15 6 0 -1.905085 2.096665 0.889084 16 6 0 -3.911211 0.642903 2.131019 17 6 0 -2.382922 2.498233 2.128561 18 6 0 -3.386048 1.768158 2.752232 19 1 0 -3.846510 -0.630225 0.408450 20 1 0 -1.114249 2.669240 0.415099 21 1 0 -4.696500 0.075000 2.614401 22 1 0 -1.971276 3.376708 2.609595 23 1 0 -3.758659 2.077632 3.720808 24 1 0 3.215434 0.467554 -2.607113 25 1 0 3.809249 0.719324 -0.985200 26 6 0 2.918693 -2.169776 -2.598496 27 6 0 3.913920 -1.363444 -1.753630 28 1 0 1.976651 -0.795705 4.543184 29 1 0 3.769986 -0.216935 0.728582 30 1 0 -0.472921 -0.734979 1.051747 31 1 0 3.123681 -3.239679 -2.555900 32 1 0 3.019694 -1.862575 -3.641578 33 1 0 4.036709 -1.839575 -0.776599 34 1 0 1.122650 -2.601164 -1.411657 35 1 0 0.777134 -1.784756 -2.914566 36 1 0 3.981203 -0.447562 3.126577 37 1 0 -0.257003 -0.932526 3.467131 38 1 0 4.896654 -1.336384 -2.227036 39 8 0 -1.214367 1.658291 -2.268527 40 1 0 -1.902372 2.281832 -2.511559 41 8 0 -2.813626 -0.535896 -2.061853 42 1 0 -2.521107 -1.201077 -2.688840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848220 0.000000 3 C 2.836914 1.398169 0.000000 4 C 2.839640 1.397728 2.388610 0.000000 5 C 4.137855 2.428939 1.387533 2.763612 0.000000 6 C 4.139348 2.427980 2.762292 1.387687 2.389890 7 C 4.664272 2.816066 2.406603 2.406962 1.386313 8 O 1.791138 2.632682 3.995301 2.726166 5.028048 9 Si 3.177810 3.930352 5.290522 3.706948 6.207567 10 H 1.403605 2.745825 3.646217 3.574902 4.896883 11 C 1.859050 3.127859 3.962315 3.925206 5.193176 12 C 1.894746 2.859583 2.966558 4.212204 4.328773 13 C 4.298123 4.297613 5.554800 3.567869 6.114164 14 C 5.320877 5.102508 6.344249 4.084165 6.714409 15 C 4.586439 4.349612 5.391709 3.710733 5.831067 16 C 6.357746 5.822076 6.907029 4.649541 7.025148 17 C 5.756270 5.174835 6.043237 4.326584 6.186270 18 C 6.544481 5.853156 6.769637 4.757051 6.776900 19 H 5.540253 5.477564 6.780752 4.485763 7.211881 20 H 4.202429 4.150238 5.090581 3.854800 5.665406 21 H 7.223055 6.628213 7.692809 5.373022 7.716665 22 H 6.257390 5.587081 6.261614 4.865411 6.305514 23 H 7.512432 6.674667 7.469824 5.535988 7.308153 24 H 2.395116 3.761914 4.012767 5.040428 5.376953 25 H 2.555416 2.982705 2.702396 4.352177 3.945266 26 C 2.804393 3.924393 4.294497 4.983116 5.532701 27 C 2.759505 3.466306 3.377162 4.758061 4.605073 28 H 5.746915 3.898720 3.389092 3.390092 2.147486 29 H 2.984292 2.161053 1.077972 3.380520 2.115173 30 H 2.968832 2.147616 3.372008 1.076300 3.839639 31 H 3.689581 4.532289 4.812969 5.467564 5.906082 32 H 3.345374 4.756728 5.164970 5.840834 6.462905 33 H 3.048698 3.147008 2.798495 4.359158 3.845636 34 H 2.377007 3.045873 3.922031 3.547144 4.963051 35 H 2.424071 3.926475 4.914360 4.555837 6.151228 36 H 4.974465 3.401528 2.137923 3.846009 1.082490 37 H 4.974798 3.399180 3.844876 2.135596 3.377019 38 H 3.760853 4.468057 4.181650 5.793229 5.324053 39 O 3.472075 4.595976 5.792522 4.739951 6.846736 40 H 4.425621 5.476823 6.660542 5.520246 7.661318 41 O 4.373203 5.213220 6.606454 4.864630 7.498897 42 H 4.364655 5.391193 6.758406 5.190005 7.729113 6 7 8 9 10 6 C 0.000000 7 C 1.385434 0.000000 8 O 4.091922 5.075436 0.000000 9 Si 4.924674 6.061787 1.605815 0.000000 10 H 4.840523 5.397292 2.177496 2.893111 0.000000 11 C 5.168522 5.709709 2.493258 3.941638 2.962167 12 C 5.261342 5.317772 3.664730 4.948494 2.360590 13 C 4.381909 5.621329 2.887945 1.859793 4.014079 14 C 4.633375 5.977495 3.765920 2.853922 5.268309 15 C 4.314958 5.366256 3.629173 2.829922 4.074159 16 C 4.816899 6.091872 4.962911 4.149925 6.294331 17 C 4.513491 5.494469 4.860408 4.133608 5.332590 18 C 4.758267 5.858443 5.417952 4.658423 6.321382 19 H 5.111602 6.491618 3.838678 2.978733 5.634692 20 H 4.577428 5.444392 3.594223 2.941057 3.435974 21 H 5.402172 6.674975 5.768912 4.998914 7.265493 22 H 4.909901 5.673257 5.608655 4.973095 5.730613 23 H 5.306523 6.289406 6.455598 5.740819 7.305729 24 H 6.181287 6.330633 3.960500 5.031397 2.371566 25 H 5.214317 5.058691 4.304406 5.484648 2.743970 26 C 6.087098 6.328972 3.943062 5.379704 3.799507 27 C 5.698915 5.644598 4.371610 5.845535 3.664352 28 H 2.147996 1.082666 6.101070 7.010550 6.452729 29 H 3.839537 3.365384 4.488751 5.833745 3.714806 30 H 2.126604 3.372100 2.171894 2.887420 3.571009 31 H 6.456826 6.655536 4.639838 6.110216 4.809161 32 H 7.018347 7.294843 4.414439 5.667563 4.015291 33 H 5.099561 4.897204 4.571904 6.130063 4.155236 34 H 4.677868 5.291657 2.574657 4.067636 3.643912 35 H 5.871670 6.567884 2.483031 3.610232 3.141580 36 H 3.375578 2.146161 6.030988 7.236295 5.695967 37 H 1.082714 2.147302 4.589815 5.172783 5.605678 38 H 6.668106 6.477897 5.403105 6.826413 4.480448 39 O 5.977720 6.931895 2.604605 1.646228 2.538543 40 H 6.688065 7.678474 3.490600 2.254749 3.424119 41 O 6.019712 7.254607 2.672910 1.640714 4.292351 42 H 6.403301 7.584279 2.805510 2.246422 4.440055 11 12 13 14 15 11 C 0.000000 12 C 2.615953 0.000000 13 C 5.377336 6.064526 0.000000 14 C 6.147708 7.160568 1.397177 0.000000 15 C 6.021423 6.120077 1.397781 2.396987 0.000000 16 C 7.320191 8.127525 2.425011 1.388972 2.771347 17 C 7.214818 7.225753 2.426492 2.774561 1.387764 18 C 7.791999 8.155943 2.802480 2.405087 2.402600 19 H 6.041714 7.429823 2.147815 1.083974 3.381726 20 H 5.807057 5.519232 2.151793 3.384328 1.085323 21 H 8.033037 9.022891 3.403816 2.146792 3.854328 22 H 7.858222 7.530108 3.404644 3.857406 2.145472 23 H 8.786163 9.066505 3.885416 3.387333 3.384488 24 H 2.926470 1.097447 6.334614 7.512576 6.410703 25 H 3.632987 1.089466 6.352237 7.493099 6.169573 26 C 1.526704 2.415978 6.811943 7.636567 7.323563 27 C 2.482841 1.518789 7.036514 7.969749 7.267538 28 H 6.753790 6.342275 6.391659 6.608472 6.065157 29 H 3.983419 2.403589 6.317403 7.216934 6.130656 30 H 3.895305 4.657718 2.704801 3.120413 3.177382 31 H 2.174568 3.384303 7.499596 8.184365 8.101418 32 H 2.152693 2.770682 7.258491 8.159873 7.775341 33 H 2.860121 2.165594 7.111208 7.930073 7.319386 34 H 1.091476 3.387367 5.291815 5.842783 6.044020 35 H 1.088129 3.338100 5.269548 6.025118 6.060321 36 H 5.960823 4.813198 7.156855 7.772811 6.791749 37 H 5.922055 6.257823 4.316102 4.255105 4.305636 38 H 3.431536 2.193860 8.057059 9.030916 8.231627 39 O 4.447139 4.827842 2.874282 4.107700 3.261866 40 H 5.376014 5.725752 3.100879 4.247332 3.405682 41 O 4.517631 6.128922 2.783167 3.115124 4.057568 42 H 4.121409 6.017344 3.650849 3.965962 4.904704 16 17 18 19 20 16 C 0.000000 17 C 2.403732 0.000000 18 C 1.388489 1.388610 0.000000 19 H 2.142962 3.858514 3.384905 0.000000 20 H 3.856607 2.138860 3.381598 4.283896 0.000000 21 H 1.082982 3.385372 2.145476 2.466992 4.939588 22 H 3.386159 1.082850 2.146941 4.941362 2.459841 23 H 2.146893 2.145882 1.082938 4.279244 4.274414 24 H 8.559773 7.608670 8.601960 7.756919 5.720782 25 H 8.325993 7.155628 8.175619 7.897733 5.477577 26 C 8.770807 8.499559 9.159005 7.561740 6.983012 27 C 8.963738 8.344709 9.132319 8.089281 6.800619 28 H 6.523423 5.973802 6.208014 7.143711 6.212937 29 H 7.855376 6.869523 7.697050 7.634416 5.681904 30 H 3.858137 3.906570 4.200435 3.435972 3.522120 31 H 9.302223 9.229869 9.779124 8.011253 7.855076 32 H 9.361503 9.027702 9.751746 8.066360 7.354147 33 H 8.819658 8.274551 8.975840 8.063002 6.948520 34 H 6.958036 7.129237 7.533744 5.647117 6.009818 35 H 7.302879 7.332332 7.878317 5.809773 5.873848 36 H 8.029349 7.083490 7.702333 8.288225 6.559741 37 H 4.197666 4.252224 4.194723 4.725619 4.798175 38 H 10.024405 9.309551 10.150588 9.159004 7.691350 39 O 5.259276 4.626597 5.471406 4.396782 2.869476 40 H 5.317429 4.669954 5.492964 4.559189 3.055578 41 O 4.491596 5.191437 5.367657 2.679206 4.392730 42 H 5.344501 6.075470 6.258573 3.416982 5.156844 21 22 23 24 25 21 H 0.000000 22 H 4.281138 0.000000 23 H 2.472694 2.473284 0.000000 24 H 9.487729 7.910701 9.553686 0.000000 25 H 9.258512 7.307443 9.014697 1.745453 0.000000 26 C 9.497604 9.044308 10.127246 2.653986 3.426764 27 C 9.761565 8.725956 10.033890 2.137492 2.222468 28 H 7.000662 6.060852 6.467314 7.365946 6.018036 29 H 8.678878 7.029550 8.420152 3.450060 1.953246 30 H 4.575650 4.645205 5.082396 5.332664 4.959952 31 H 9.943558 9.819242 10.725553 3.708722 4.314024 32 H 10.120826 9.562272 10.755280 2.556938 3.787604 33 H 9.562082 8.647069 9.815241 3.057469 2.577443 34 H 7.565282 7.840778 8.488846 3.902037 4.292472 35 H 7.999303 8.044305 8.917380 3.333577 4.380250 36 H 8.708497 7.093964 8.163038 5.856539 4.277605 37 H 4.631564 4.716312 4.624608 7.135439 6.251901 38 H 10.837902 9.631963 11.042953 2.495026 2.636388 39 O 6.202826 5.227040 6.520844 4.599525 5.269279 40 H 6.241212 5.237339 6.506144 5.430716 6.115049 41 O 5.077968 6.151460 6.415824 6.136269 6.826217 42 H 5.872399 7.023663 7.305139 5.974857 6.831086 26 27 28 29 30 26 C 0.000000 27 C 1.534420 0.000000 28 H 7.333424 6.612504 0.000000 29 H 3.950663 2.737988 4.254669 0.000000 30 H 5.185167 5.244948 4.265469 4.286614 0.000000 31 H 1.090195 2.188234 7.595109 4.510268 5.676635 32 H 1.092060 2.147817 8.319644 4.729627 5.957947 33 H 2.162938 1.093785 5.799448 2.229276 4.989964 34 H 2.195553 3.072472 6.280854 4.156147 3.478053 35 H 2.198730 3.371157 7.618077 4.968677 4.289092 36 H 6.072184 4.965863 2.479155 2.418302 4.922068 37 H 6.957562 6.696166 2.483106 4.922231 2.433049 38 H 2.178268 1.091151 7.392877 3.355328 6.320161 39 O 5.643152 5.974557 7.912275 6.110884 4.159531 40 H 6.562548 6.905921 8.619017 6.994140 4.882789 41 O 5.984733 6.785257 8.163380 7.157668 3.900390 42 H 5.526116 6.504656 8.526213 7.226698 4.290023 31 32 33 34 35 31 H 0.000000 32 H 1.756680 0.000000 33 H 2.441275 3.040223 0.000000 34 H 2.391887 3.019410 3.078158 0.000000 35 H 2.784192 2.358745 3.898556 1.744889 0.000000 36 H 6.389195 6.981024 4.144342 5.779697 6.967752 37 H 7.282094 7.882606 6.104748 5.337637 6.520874 38 H 2.621853 2.408481 1.759679 4.062956 4.200497 39 O 6.549149 5.675301 6.483418 4.933440 4.029643 40 H 7.466610 6.532977 7.434297 5.848435 4.886646 41 O 6.542640 6.187345 7.090737 4.492477 3.896195 42 H 6.003100 5.660898 6.860707 4.107116 3.357087 36 37 38 39 40 36 H 0.000000 37 H 4.279434 0.000000 38 H 5.503565 7.690697 0.000000 39 O 7.780470 6.366055 6.805467 0.000000 40 H 8.593872 6.984560 7.707088 0.959802 0.000000 41 O 8.549697 6.104368 7.753482 2.723014 2.995365 42 H 8.755964 6.564622 7.433353 3.171785 3.541880 41 42 41 O 0.000000 42 H 0.959763 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765167 0.2115669 0.1541569 Leave Link 202 at Sat Mar 3 09:48:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6213065020 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031564377 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6181500643 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.76D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 389.368 Ang**2 GePol: Cavity volume = 490.164 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151193873 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6030306771 Hartrees. Leave Link 301 at Sat Mar 3 09:48:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96410. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.09D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 09:48:50 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 09:48:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000023 0.000009 Rot= 1.000000 0.000082 -0.000039 0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46009551036 Leave Link 401 at Sat Mar 3 09:48:58 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 5.82D-15 for 1027 448. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-12 for 1567 1529. E= -1479.00409547824 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00409547824 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 4.11D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=5.67D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00415031512 Delta-E= -0.000054836883 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00415031512 IErMin= 2 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=1.44D-04 DE=-5.48D-05 OVMax= 4.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.12D+00 E= -1479.00415381428 Delta-E= -0.000003499164 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00415381428 IErMin= 3 ErrMin= 1.35D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.514D-01 0.968D+00 Coeff: -0.198D-01 0.514D-01 0.968D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=6.12D-05 DE=-3.50D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.85D-07 CP: 1.00D+00 1.13D+00 1.05D+00 E= -1479.00415396448 Delta-E= -0.000000150202 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00415396448 IErMin= 4 ErrMin= 6.79D-06 ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.116D+00 0.552D+00 0.563D+00 Coeff: 0.208D-02-0.116D+00 0.552D+00 0.563D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=3.62D-05 DE=-1.50D-07 OVMax= 5.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.74D-01 E= -1479.00415404881 Delta-E= -0.000000084327 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00415404881 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.500D-01 0.110D+00 0.206D+00 0.732D+00 Coeff: 0.268D-02-0.500D-01 0.110D+00 0.206D+00 0.732D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=8.90D-06 DE=-8.43D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.26D-01 8.06D-01 E= -1479.00415405231 Delta-E= -0.000000003503 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00415405231 IErMin= 6 ErrMin= 3.20D-07 ErrMax= 3.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-03-0.604D-02-0.983D-02 0.184D-01 0.221D+00 0.776D+00 Coeff: 0.656D-03-0.604D-02-0.983D-02 0.184D-01 0.221D+00 0.776D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.09D-06 DE=-3.50D-09 OVMax= 3.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.31D-01 8.85D-01 CP: 9.65D-01 E= -1479.00415405242 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00415405242 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-04 0.375D-02-0.183D-01-0.171D-01 0.780D-02 0.329D+00 Coeff-Com: 0.695D+00 Coeff: -0.453D-04 0.375D-02-0.183D-01-0.171D-01 0.780D-02 0.329D+00 Coeff: 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=4.39D-07 DE=-1.06D-10 OVMax= 1.43D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00415405 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735916055D+03 PE=-7.572634627205D+03 EE= 2.573291526421D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 10:03:11 2018, MaxMem= 3087007744 cpu: 10165.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:03:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.60418083D+02 Leave Link 801 at Sat Mar 3 10:03:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:03:11 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:03:12 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:03:12 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:03:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96410. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 10:03:34 2018, MaxMem= 3087007744 cpu: 264.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:03:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:08:19 2018, MaxMem= 3087007744 cpu: 3415.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49378213D-01-1.74568350D-01 9.73991835D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000075168 -0.000026353 -0.000030934 2 6 -0.000003959 -0.000002458 -0.000000134 3 6 -0.000012943 0.000187561 -0.000027520 4 6 0.000050324 -0.000201260 -0.000037796 5 6 0.000001375 0.000164650 -0.000005158 6 6 0.000070531 -0.000237230 -0.000018094 7 6 0.000058737 -0.000046162 -0.000046500 8 8 -0.000027544 -0.000061055 -0.000001519 9 14 -0.000012633 -0.000034009 0.000037186 10 1 -0.000005082 -0.000001362 -0.000001358 11 6 0.000006479 -0.000044045 0.000044818 12 6 -0.000046516 0.000026981 -0.000054114 13 6 0.000007971 0.000003449 0.000019025 14 6 -0.000064270 0.000087771 -0.000026693 15 6 0.000078319 -0.000036474 0.000031182 16 6 -0.000083623 0.000125456 -0.000039137 17 6 0.000057900 0.000001637 0.000017793 18 6 -0.000015546 0.000086617 -0.000027952 19 1 -0.000007861 0.000012450 -0.000003063 20 1 0.000007672 -0.000011339 0.000007041 21 1 -0.000007962 0.000019136 -0.000008001 22 1 0.000007665 -0.000004311 0.000002143 23 1 -0.000002285 0.000010044 -0.000003630 24 1 -0.000006467 -0.000003976 -0.000005990 25 1 -0.000006318 0.000005758 -0.000011115 26 6 0.000021101 -0.000047503 0.000086487 27 6 -0.000004352 0.000041548 0.000033844 28 1 0.000007203 -0.000005757 -0.000003308 29 1 -0.000020883 0.000027143 0.000006841 30 1 0.000017088 -0.000026744 -0.000001287 31 1 0.000003017 -0.000000581 0.000014100 32 1 0.000002359 -0.000010548 0.000006723 33 1 0.000000589 0.000009998 0.000004062 34 1 -0.000000478 -0.000002230 0.000005515 35 1 0.000002213 -0.000006793 0.000002404 36 1 -0.000013648 0.000025992 -0.000003372 37 1 0.000025583 -0.000030776 -0.000010862 38 1 -0.000000040 0.000003615 0.000002367 39 8 0.000033621 -0.000029190 0.000022458 40 1 0.000003420 0.000000697 0.000002845 41 8 -0.000040864 0.000025286 0.000020246 42 1 -0.000004723 0.000004368 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237230 RMS 0.000047523 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:08:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 300 Point Number: 159 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455740 -0.261636 -1.155102 2 6 1.621195 -0.440946 0.676943 3 6 2.870230 -0.372501 1.301524 4 6 0.506435 -0.658534 1.491565 5 6 2.998161 -0.503971 2.676877 6 6 0.631805 -0.778304 2.868378 7 6 1.877829 -0.701450 3.469165 8 8 -0.319794 -0.491258 -1.100991 9 14 -1.652851 0.371567 -1.340013 10 1 1.151417 1.038360 -1.588122 11 6 1.506649 -1.855694 -2.110326 12 6 3.274657 0.007034 -1.612727 13 6 -2.417251 0.964970 0.248192 14 6 -3.430195 0.247451 0.889453 15 6 -1.905085 2.096665 0.889084 16 6 -3.911211 0.642903 2.131019 17 6 -2.382922 2.498233 2.128561 18 6 -3.386048 1.768158 2.752232 19 1 -3.846510 -0.630225 0.408450 20 1 -1.114249 2.669240 0.415099 21 1 -4.696500 0.075000 2.614401 22 1 -1.971276 3.376708 2.609595 23 1 -3.758659 2.077632 3.720808 24 1 3.215434 0.467554 -2.607113 25 1 3.809249 0.719324 -0.985200 26 6 2.918693 -2.169776 -2.598496 27 6 3.913920 -1.363444 -1.753630 28 1 1.976651 -0.795705 4.543184 29 1 3.769986 -0.216935 0.728582 30 1 -0.472921 -0.734979 1.051747 31 1 3.123681 -3.239679 -2.555900 32 1 3.019694 -1.862575 -3.641578 33 1 4.036709 -1.839575 -0.776599 34 1 1.122650 -2.601164 -1.411657 35 1 0.777134 -1.784756 -2.914566 36 1 3.981203 -0.447562 3.126577 37 1 -0.257003 -0.932526 3.467131 38 1 4.896654 -1.336384 -2.227036 39 8 -1.214367 1.658291 -2.268527 40 1 -1.902372 2.281832 -2.511559 41 8 -2.813626 -0.535896 -2.061853 42 1 -2.521107 -1.201077 -2.688840 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.72106 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. Point Number160 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:08:19 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454938 -0.261923 -1.155497 2 6 0 1.621275 -0.440916 0.676432 3 6 0 2.869989 -0.366991 1.300998 4 6 0 0.507510 -0.664545 1.490814 5 6 0 2.998603 -0.498978 2.676238 6 6 0 0.633575 -0.785232 2.867487 7 6 0 1.879249 -0.702870 3.468294 8 8 0 -0.320375 -0.492550 -1.101089 9 14 0 -1.653012 0.371157 -1.339534 10 1 0 1.149734 1.037870 -1.588586 11 6 0 1.506852 -1.856971 -2.109025 12 6 0 3.273297 0.007789 -1.614311 13 6 0 -2.416863 0.965106 0.248672 14 6 0 -3.432188 0.249967 0.888795 15 6 0 -1.902736 2.095607 0.890112 16 6 0 -3.913663 0.646584 2.129814 17 6 0 -2.381044 2.498350 2.129013 18 6 0 -3.386602 1.770659 2.751553 19 1 0 -3.850060 -0.626688 0.407282 20 1 0 -1.110085 2.666357 0.416947 21 1 0 -4.700836 0.080555 2.612328 22 1 0 -1.967923 3.375905 2.610465 23 1 0 -3.759630 2.081077 3.719668 24 1 0 3.213071 0.466272 -2.609597 25 1 0 3.807386 0.722003 -0.988550 26 6 0 2.919340 -2.171170 -2.595949 27 6 0 3.913847 -1.362293 -1.752597 28 1 0 1.978543 -0.797729 4.542217 29 1 0 3.768934 -0.206706 0.728077 30 1 0 -0.471488 -0.745015 1.050781 31 1 0 3.125040 -3.240831 -2.550910 32 1 0 3.020515 -1.866237 -3.639677 33 1 0 4.037079 -1.836265 -0.774568 34 1 0 1.122523 -2.601796 -1.409869 35 1 0 0.777876 -1.787045 -2.913850 36 1 0 3.981340 -0.438092 3.126018 37 1 0 -0.254395 -0.944363 3.466195 38 1 0 4.896545 -1.335282 -2.226075 39 8 0 -1.213741 1.657650 -2.268037 40 1 0 -1.901261 2.281986 -2.510401 41 8 0 -2.814545 -0.535380 -2.061302 42 1 0 -2.522683 -1.200106 -2.689075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848153 0.000000 3 C 2.836860 1.398154 0.000000 4 C 2.839487 1.397749 2.388698 0.000000 5 C 4.137789 2.428915 1.387533 2.763728 0.000000 6 C 4.139189 2.427927 2.762311 1.387691 2.389953 7 C 4.664109 2.815966 2.406565 2.406983 1.386318 8 O 1.791057 2.632917 3.995524 2.726341 5.028306 9 Si 3.177107 3.929953 5.289121 3.708287 6.206535 10 H 1.403630 2.745809 3.644532 3.576782 4.895809 11 C 1.859056 3.126832 3.963135 3.921659 5.193093 12 C 1.894645 2.859722 2.966840 4.212292 4.329097 13 C 4.297457 4.297260 5.552719 3.570803 6.112602 14 C 5.322139 5.104891 6.345706 4.089007 6.716469 15 C 4.584369 4.347213 5.386290 3.713295 5.826255 16 C 6.359287 5.824990 6.908850 4.655550 7.027824 17 C 5.755160 5.173764 6.038969 4.330698 6.182559 18 C 6.544994 5.854573 6.768943 4.762750 6.777003 19 H 5.542413 5.481101 6.784190 4.490422 7.215862 20 H 4.198422 4.145215 5.081706 3.855478 5.657302 21 H 7.225465 6.632399 7.696576 5.379575 7.721483 22 H 6.255576 5.584885 6.255347 4.868944 6.299637 23 H 7.513229 6.676517 7.469595 5.542086 7.308840 24 H 2.394933 3.762285 4.013077 5.041049 5.377524 25 H 2.555384 2.983894 2.703082 4.354187 3.946593 26 C 2.804389 3.922656 4.294612 4.978802 5.531588 27 C 2.759270 3.464823 3.377085 4.754965 4.604081 28 H 5.746755 3.898621 3.389058 3.390094 2.147475 29 H 2.984205 2.161009 1.077975 3.380573 2.115222 30 H 2.968528 2.147620 3.372088 1.076355 3.839815 31 H 3.689215 4.529522 4.812608 5.461157 5.903967 32 H 3.346043 4.755861 5.165333 5.837910 6.462250 33 H 3.048132 3.144600 2.798006 4.354623 3.843805 34 H 2.377017 3.044800 3.923875 3.541912 4.963648 35 H 2.424090 3.926004 4.915122 4.553478 6.151409 36 H 4.974446 3.401527 2.137956 3.846125 1.082488 37 H 4.974694 3.399173 3.844895 2.135633 3.377040 38 H 3.760704 4.466747 4.181478 5.790404 5.322994 39 O 3.470498 4.594692 5.789131 4.741756 6.844030 40 H 4.423948 5.475250 6.656476 5.522132 7.657915 41 O 4.373071 5.213503 6.606614 4.865208 7.499220 42 H 4.365034 5.392161 6.759858 5.190410 7.730638 6 7 8 9 10 6 C 0.000000 7 C 1.385445 0.000000 8 O 4.092099 5.075612 0.000000 9 Si 4.925925 6.061815 1.605853 0.000000 10 H 4.842180 5.397629 2.177397 2.891698 0.000000 11 C 5.164970 5.707637 2.493259 3.942259 2.962853 12 C 5.261513 5.318014 3.664453 4.947328 2.360349 13 C 4.384866 5.621805 2.888231 1.859743 4.012658 14 C 4.638673 5.981060 3.767539 2.854050 5.268037 15 C 4.317652 5.364877 3.628678 2.829737 4.071894 16 C 4.824068 6.096752 4.964682 4.150033 6.294250 17 C 4.518316 5.494687 4.860596 4.133497 5.331035 18 C 4.765275 5.861847 5.419106 4.658426 6.320769 19 H 5.116711 6.496198 3.840814 2.978940 5.634907 20 H 4.578096 5.440453 3.592599 2.940737 3.432333 21 H 5.410234 6.681613 5.771165 4.999089 7.265899 22 H 4.914154 5.672125 5.608474 4.972943 5.728718 23 H 5.314338 6.293688 6.456913 5.740835 7.305319 24 H 6.182112 6.331408 3.959820 5.029997 2.372035 25 H 5.216690 5.060774 4.304209 5.482903 2.742796 26 C 6.082325 6.325562 3.943111 5.380372 3.800556 27 C 5.695468 5.641996 4.371447 5.845116 3.664424 28 H 2.147980 1.082667 6.101234 7.010668 6.453146 29 H 3.839563 3.365394 4.488876 5.831503 3.711618 30 H 2.126781 3.372255 2.171893 2.890578 3.573975 31 H 6.449526 6.650117 4.639602 6.110946 4.809905 32 H 7.014930 7.292405 4.415087 5.669077 4.017541 33 H 5.094416 4.893127 4.571607 6.129358 4.154521 34 H 4.672767 5.289143 2.574144 4.067798 3.644153 35 H 5.869268 6.566598 2.483541 3.611858 3.142411 36 H 3.375630 2.146170 6.031265 7.234774 5.694204 37 H 1.082712 2.147268 4.590051 5.175108 5.608176 38 H 6.664821 6.475327 5.402966 6.826022 4.480719 39 O 5.979452 6.931388 2.604464 1.646251 2.536098 40 H 6.689910 7.677657 3.490475 2.254735 3.421423 41 O 6.020375 7.255080 2.672962 1.640706 4.291163 42 H 6.403863 7.585344 2.805797 2.246432 4.439173 11 12 13 14 15 11 C 0.000000 12 C 2.615798 0.000000 13 C 5.377583 6.063422 0.000000 14 C 6.149816 7.161544 1.397163 0.000000 15 C 6.020215 6.117387 1.397785 2.397001 0.000000 16 C 7.322399 8.128893 2.424986 1.388975 2.771346 17 C 7.214259 7.224052 2.426479 2.774576 1.387752 18 C 7.792998 8.156147 2.802449 2.405089 2.402585 19 H 6.044991 7.431797 2.147794 1.083972 3.381728 20 H 5.804256 5.514347 2.151799 3.384338 1.085328 21 H 8.036204 9.025329 3.403796 2.146796 3.854326 22 H 7.856885 7.527504 3.404638 3.857422 2.145466 23 H 8.787362 9.067078 3.885386 3.387333 3.384473 24 H 2.925613 1.097465 6.333616 7.512989 6.408913 25 H 3.633046 1.089462 6.350677 7.493909 6.166170 26 C 1.526741 2.415939 6.811987 7.638537 7.321914 27 C 2.483016 1.518734 7.035606 7.971233 7.264545 28 H 6.751556 6.342561 6.392316 6.612199 6.064123 29 H 3.986168 2.403840 6.314037 7.217378 6.123295 30 H 3.890328 4.657557 2.711527 3.127615 3.184874 31 H 2.174594 3.384188 7.499350 8.186237 8.099180 32 H 2.152709 2.770917 7.259535 8.162276 7.775191 33 H 2.860638 2.165425 7.109717 7.931525 7.315202 34 H 1.091464 3.387854 5.291578 5.844809 6.042160 35 H 1.088135 3.337267 5.270886 6.027783 6.060593 36 H 5.961710 4.813611 7.154376 7.774252 6.785371 37 H 5.917595 6.258014 4.321434 4.262368 4.312151 38 H 3.431599 2.193862 8.056184 9.032343 8.228720 39 O 4.447412 4.825237 2.874186 4.107148 3.261966 40 H 5.376551 5.722849 3.100404 4.245865 3.405617 41 O 4.519221 6.128348 2.783090 3.114695 4.057626 42 H 4.123722 6.017267 3.650987 3.966241 4.904757 16 17 18 19 20 16 C 0.000000 17 C 2.403739 0.000000 18 C 1.388488 1.388610 0.000000 19 H 2.142984 3.858527 3.384919 0.000000 20 H 3.856611 2.138863 3.381596 4.283889 0.000000 21 H 1.082982 3.385375 2.145472 2.467030 4.939592 22 H 3.386166 1.082851 2.146944 4.941376 2.459851 23 H 2.146890 2.145880 1.082938 4.279260 4.274414 24 H 8.560657 7.607752 8.602269 7.757831 5.717518 25 H 8.327333 7.153410 8.175666 7.899607 5.471513 26 C 8.772827 8.498456 9.159623 7.565025 6.979647 27 C 8.965411 8.342488 9.132322 8.092246 6.795353 28 H 6.528692 5.974420 6.211914 7.148396 6.209458 29 H 7.855906 6.863103 7.694551 7.637301 5.670636 30 H 3.866449 3.915151 4.209410 3.441344 3.528032 31 H 9.304004 9.228046 9.779193 8.014778 7.851071 32 H 9.363979 9.027970 9.753255 8.069645 7.352718 33 H 8.821239 8.271153 8.975214 8.066400 6.941657 34 H 6.960207 7.128124 7.534454 5.650635 6.006265 35 H 7.305589 7.333066 7.880160 5.813273 5.872937 36 H 8.031191 7.077899 7.700999 8.292040 6.549755 37 H 4.208000 4.261803 4.206278 4.731456 4.802855 38 H 10.026032 9.307353 10.150575 9.161865 7.686240 39 O 5.258604 4.626383 5.470866 4.396101 2.870082 40 H 5.315627 4.669172 5.491435 4.557530 3.056643 41 O 4.491163 5.191356 5.367368 2.678532 4.392951 42 H 5.344790 6.075575 6.258773 3.417333 5.156776 21 22 23 24 25 21 H 0.000000 22 H 4.281138 0.000000 23 H 2.472683 2.473282 0.000000 24 H 9.489320 7.909343 9.554358 0.000000 25 H 9.261081 7.304129 9.015217 1.745394 0.000000 26 C 9.500710 9.042241 10.128043 2.653783 3.426777 27 C 9.764585 8.722502 10.034178 2.137566 2.222473 28 H 7.007849 6.060155 6.472306 7.366831 6.020269 29 H 8.681585 7.020684 8.418007 3.449920 1.952124 30 H 4.583381 4.653376 5.091329 5.333063 4.961832 31 H 9.946605 9.816274 10.725741 3.708612 4.314002 32 H 10.124071 9.561843 10.756933 2.557097 3.787694 33 H 9.565376 8.642060 9.814907 3.057450 2.577456 34 H 7.568657 7.838803 8.489809 3.901638 4.293441 35 H 8.002678 8.044471 8.919355 3.331693 4.379500 36 H 8.712810 7.085627 8.162185 5.857081 4.278523 37 H 4.642239 4.725798 4.637263 7.136418 6.254566 38 H 10.840870 9.628516 11.043221 2.495350 2.636315 39 O 6.202017 5.226946 6.520234 4.597033 5.265381 40 H 6.239092 5.236828 6.504434 5.427988 6.110502 41 O 5.077429 6.151448 6.415500 6.134826 6.825084 42 H 5.872761 7.023728 7.305354 5.973441 6.830524 26 27 28 29 30 26 C 0.000000 27 C 1.534460 0.000000 28 H 7.329724 6.609751 0.000000 29 H 3.953489 2.740460 4.254700 0.000000 30 H 5.179795 5.241289 4.265624 4.286618 0.000000 31 H 1.090190 2.188247 7.589180 4.513565 5.668887 32 H 1.092057 2.147807 8.316899 4.731961 5.954126 33 H 2.163083 1.093789 5.795199 2.232780 4.984967 34 H 2.195627 3.073324 6.278117 4.160621 3.470346 35 H 2.198745 3.370939 7.616644 4.970667 4.285445 36 H 6.072257 4.965842 2.479144 2.418425 4.922244 37 H 6.951780 6.692136 2.483010 4.922256 2.433329 38 H 2.178268 1.091150 7.390093 3.357410 6.316801 39 O 5.643558 5.973097 7.911961 6.105700 4.163928 40 H 6.563240 6.904384 8.618408 6.988022 4.887639 41 O 5.986576 6.786040 8.163883 7.157573 3.901144 42 H 5.528766 6.506320 8.527281 7.228293 4.289643 31 32 33 34 35 31 H 0.000000 32 H 1.756658 0.000000 33 H 2.441313 3.040255 0.000000 34 H 2.391739 3.019183 3.079656 0.000000 35 H 2.784671 2.358500 3.898890 1.744866 0.000000 36 H 6.388748 6.981219 4.143980 5.781758 6.968634 37 H 7.273231 7.878344 6.098878 5.330946 6.517719 38 H 2.621996 2.408251 1.759698 4.063680 4.200066 39 O 6.549821 5.676980 6.481435 4.933301 4.031072 40 H 7.467720 6.535052 7.432159 5.848569 4.888513 41 O 6.545062 6.189537 7.091737 4.493878 3.898589 42 H 6.006697 5.663427 6.862981 4.109577 3.359868 36 37 38 39 40 36 H 0.000000 37 H 4.279426 0.000000 38 H 5.503403 7.686803 0.000000 39 O 7.776686 6.369633 6.804043 0.000000 40 H 8.589124 6.988648 7.705559 0.959802 0.000000 41 O 8.549960 6.105314 7.754218 2.722993 2.995552 42 H 8.757756 6.564898 7.434889 3.171336 3.541618 41 42 41 O 0.000000 42 H 0.959762 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765436 0.2115275 0.1541708 Leave Link 202 at Sat Mar 3 10:08:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6058474367 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031573749 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6026900617 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 389.424 Ang**2 GePol: Cavity volume = 490.187 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151218599 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5875682018 Hartrees. Leave Link 301 at Sat Mar 3 10:08:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44577 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 10:08:23 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:08:24 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000021 0.000011 Rot= 1.000000 0.000082 -0.000038 0.000007 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46012586814 Leave Link 401 at Sat Mar 3 10:08:32 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1956 308. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-12 for 1608 1530. E= -1479.00411335517 DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00411335517 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 4.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=5.76D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1479.00416881054 Delta-E= -0.000055455371 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00416881054 IErMin= 2 ErrMin= 7.10D-05 ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 4.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.49D-04 DE=-5.55D-05 OVMax= 4.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.12D+00 E= -1479.00417236059 Delta-E= -0.000003550049 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00417236059 IErMin= 3 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.483D-01 0.971D+00 Coeff: -0.196D-01 0.483D-01 0.971D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=6.15D-05 DE=-3.55D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.13D+00 1.05D+00 E= -1479.00417251297 Delta-E= -0.000000152389 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00417251297 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.117D+00 0.553D+00 0.562D+00 Coeff: 0.210D-02-0.117D+00 0.553D+00 0.562D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=3.63D-05 DE=-1.52D-07 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.72D-01 E= -1479.00417259757 Delta-E= -0.000000084593 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00417259757 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.499D-01 0.109D+00 0.205D+00 0.733D+00 Coeff: 0.268D-02-0.499D-01 0.109D+00 0.205D+00 0.733D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=9.04D-06 DE=-8.46D-08 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.01D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.24D-01 8.06D-01 E= -1479.00417260110 Delta-E= -0.000000003536 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00417260110 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.602D-02-0.980D-02 0.186D-01 0.220D+00 0.776D+00 Coeff: 0.655D-03-0.602D-02-0.980D-02 0.186D-01 0.220D+00 0.776D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.35D-06 DE=-3.54D-09 OVMax= 3.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.29D-01 8.84D-01 CP: 9.65D-01 E= -1479.00417260134 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00417260134 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.375D-02-0.182D-01-0.170D-01 0.777D-02 0.329D+00 Coeff-Com: 0.695D+00 Coeff: -0.462D-04 0.375D-02-0.182D-01-0.170D-01 0.777D-02 0.329D+00 Coeff: 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=5.18D-07 DE=-2.34D-10 OVMax= 1.43D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00417260 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735894342D+03 PE=-7.572604486539D+03 EE= 2.573276851394D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 10:22:49 2018, MaxMem= 3087007744 cpu: 10220.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:22:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59817664D+02 Leave Link 801 at Sat Mar 3 10:22:49 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:22:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:22:49 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:22:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:22:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44577 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 10:23:12 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:23:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:27:56 2018, MaxMem= 3087007744 cpu: 3411.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49061168D-01-1.73696355D-01 9.77414541D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000067082 -0.000024688 -0.000036377 2 6 -0.000004793 -0.000002613 -0.000001358 3 6 -0.000015979 0.000187184 -0.000026722 4 6 0.000049906 -0.000200243 -0.000042493 5 6 -0.000004999 0.000165025 -0.000002914 6 6 0.000067034 -0.000235022 -0.000021608 7 6 0.000052843 -0.000043475 -0.000048156 8 8 -0.000024034 -0.000056125 -0.000007187 9 14 -0.000013292 -0.000033275 0.000038477 10 1 -0.000004595 -0.000001233 -0.000001641 11 6 0.000007991 -0.000042335 0.000040971 12 6 -0.000041650 0.000023580 -0.000052358 13 6 0.000009420 0.000002767 0.000021256 14 6 -0.000062982 0.000088064 -0.000025435 15 6 0.000080619 -0.000038126 0.000033765 16 6 -0.000082778 0.000126308 -0.000037579 17 6 0.000059938 0.000000440 0.000020546 18 6 -0.000014035 0.000086630 -0.000026306 19 1 -0.000007689 0.000012683 -0.000002951 20 1 0.000007728 -0.000011602 0.000007354 21 1 -0.000007739 0.000019421 -0.000008004 22 1 0.000007766 -0.000004575 0.000002366 23 1 -0.000002154 0.000010068 -0.000003436 24 1 -0.000005799 -0.000004019 -0.000006139 25 1 -0.000005604 0.000005594 -0.000010583 26 6 0.000022536 -0.000048744 0.000085918 27 6 -0.000002648 0.000037122 0.000036416 28 1 0.000006516 -0.000005431 -0.000003312 29 1 -0.000021333 0.000026789 0.000007267 30 1 0.000017054 -0.000026151 -0.000001987 31 1 0.000002890 -0.000000971 0.000014008 32 1 0.000002782 -0.000010449 0.000006500 33 1 0.000000373 0.000009415 0.000004527 34 1 -0.000000634 -0.000002220 0.000004970 35 1 0.000002458 -0.000006380 0.000001865 36 1 -0.000014804 0.000025917 -0.000003173 37 1 0.000025542 -0.000030258 -0.000011604 38 1 0.000000261 0.000003122 0.000002802 39 8 0.000023502 -0.000026774 0.000020959 40 1 0.000002890 0.000000566 0.000003323 41 8 -0.000040734 0.000020014 0.000027109 42 1 -0.000004691 0.000003996 0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235022 RMS 0.000047102 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:27:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 300 Point Number: 160 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454938 -0.261923 -1.155497 2 6 1.621275 -0.440916 0.676432 3 6 2.869989 -0.366991 1.300998 4 6 0.507510 -0.664545 1.490814 5 6 2.998603 -0.498978 2.676238 6 6 0.633575 -0.785232 2.867487 7 6 1.879249 -0.702870 3.468294 8 8 -0.320375 -0.492550 -1.101089 9 14 -1.653012 0.371157 -1.339534 10 1 1.149734 1.037870 -1.588586 11 6 1.506852 -1.856971 -2.109025 12 6 3.273297 0.007789 -1.614311 13 6 -2.416863 0.965106 0.248672 14 6 -3.432188 0.249967 0.888795 15 6 -1.902736 2.095607 0.890112 16 6 -3.913663 0.646584 2.129814 17 6 -2.381044 2.498350 2.129013 18 6 -3.386602 1.770659 2.751553 19 1 -3.850060 -0.626688 0.407282 20 1 -1.110085 2.666357 0.416947 21 1 -4.700836 0.080555 2.612328 22 1 -1.967923 3.375905 2.610465 23 1 -3.759630 2.081077 3.719668 24 1 3.213071 0.466272 -2.609597 25 1 3.807386 0.722003 -0.988550 26 6 2.919340 -2.171170 -2.595949 27 6 3.913847 -1.362293 -1.752597 28 1 1.978543 -0.797729 4.542217 29 1 3.768934 -0.206706 0.728077 30 1 -0.471488 -0.745015 1.050781 31 1 3.125040 -3.240831 -2.550910 32 1 3.020515 -1.866237 -3.639677 33 1 4.037079 -1.836265 -0.774568 34 1 1.122523 -2.601796 -1.409869 35 1 0.777876 -1.787045 -2.913850 36 1 3.981340 -0.438092 3.126018 37 1 -0.254395 -0.944363 3.466195 38 1 4.896545 -1.335282 -2.226075 39 8 -1.213741 1.657650 -2.268037 40 1 -1.901261 2.281986 -2.510401 41 8 -2.814545 -0.535380 -2.061302 42 1 -2.522683 -1.200106 -2.689075 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.83255 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. Point Number161 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:27:57 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454218 -0.262194 -1.155955 2 6 0 1.621343 -0.440888 0.675868 3 6 0 2.869670 -0.361454 1.300498 4 6 0 0.508559 -0.670568 1.489940 5 6 0 2.998886 -0.493929 2.675636 6 6 0 0.635240 -0.792144 2.866482 7 6 0 1.880497 -0.704229 3.467390 8 8 0 -0.320888 -0.493748 -1.101307 9 14 0 -1.653180 0.370752 -1.339037 10 1 0 1.148197 1.037404 -1.589140 11 6 0 1.507096 -1.858204 -2.107824 12 6 0 3.272059 0.008461 -1.615856 13 6 0 -2.416425 0.965225 0.249214 14 6 0 -3.434167 0.252511 0.888172 15 6 0 -1.900303 2.094500 0.891224 16 6 0 -3.916106 0.650309 2.128636 17 6 0 -2.379086 2.498432 2.129542 18 6 0 -3.387116 1.773173 2.750923 19 1 0 -3.853622 -0.623094 0.406132 20 1 0 -1.105811 2.663393 0.418900 21 1 0 -4.705193 0.086190 2.610260 22 1 0 -1.964464 3.375041 2.611426 23 1 0 -3.760565 2.084547 3.718568 24 1 0 3.210919 0.464904 -2.612043 25 1 0 3.805656 0.724557 -0.991838 26 6 0 2.920042 -2.172604 -2.593402 27 6 0 3.913815 -1.361263 -1.751482 28 1 0 1.980203 -0.799660 4.541225 29 1 0 3.767814 -0.196450 0.727654 30 1 0 -0.470035 -0.755078 1.049641 31 1 0 3.126375 -3.242032 -2.545920 32 1 0 3.021491 -1.869932 -3.637759 33 1 0 4.037376 -1.833085 -0.772452 34 1 0 1.122326 -2.602380 -1.408239 35 1 0 0.778725 -1.789205 -2.913285 36 1 0 3.981267 -0.428538 3.125558 37 1 0 -0.251903 -0.956172 3.465092 38 1 0 4.896519 -1.334364 -2.224953 39 8 0 -1.213314 1.657047 -2.267572 40 1 0 -1.900401 2.282180 -2.509111 41 8 0 -2.815467 -0.534966 -2.060605 42 1 0 -2.524259 -1.199243 -2.689156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848090 0.000000 3 C 2.836814 1.398139 0.000000 4 C 2.839331 1.397768 2.388783 0.000000 5 C 4.137727 2.428891 1.387534 2.763838 0.000000 6 C 4.139030 2.427874 2.762332 1.387695 2.390015 7 C 4.663950 2.815867 2.406528 2.407001 1.386323 8 O 1.790978 2.633136 3.995726 2.726502 5.028538 9 Si 3.176485 3.929517 5.287669 3.709525 6.205400 10 H 1.403657 2.745810 3.642839 3.578692 4.894726 11 C 1.859059 3.125824 3.964029 3.918095 5.193089 12 C 1.894548 2.859855 2.967132 4.212361 4.329425 13 C 4.296851 4.296831 5.550502 3.573619 6.110830 14 C 5.323503 5.107256 6.347072 4.093811 6.718361 15 C 4.582331 4.344716 5.380693 3.715733 5.821180 16 C 6.360941 5.827914 6.910588 4.661577 7.030334 17 C 5.754108 5.172640 6.034542 4.334759 6.178594 18 C 6.545603 5.855987 6.768141 4.768461 6.776904 19 H 5.544684 5.484633 6.787562 4.495054 7.219708 20 H 4.194398 4.140044 5.072609 3.855984 5.648901 21 H 7.228007 6.636621 7.700286 5.386187 7.726166 22 H 6.253801 5.582626 6.248902 4.872425 6.293481 23 H 7.514129 6.678382 7.469271 5.548230 7.309338 24 H 2.394758 3.762654 4.013389 5.041658 5.378091 25 H 2.555362 2.985084 2.703756 4.356197 3.947905 26 C 2.804383 3.920916 4.294794 4.974440 5.530545 27 C 2.759026 3.463314 3.377046 4.751805 4.603123 28 H 5.746598 3.898524 3.389025 3.390094 2.147465 29 H 2.984131 2.160965 1.077979 3.380623 2.115273 30 H 2.968221 2.147623 3.372165 1.076407 3.839983 31 H 3.688841 4.526747 4.812334 5.454682 5.901946 32 H 3.346718 4.754993 5.165747 5.834947 6.461645 33 H 3.047537 3.142142 2.797562 4.349991 3.842019 34 H 2.377030 3.043775 3.925840 3.536673 4.964381 35 H 2.424100 3.925555 4.915942 4.551124 6.151657 36 H 4.974434 3.401525 2.137988 3.846235 1.082487 37 H 4.974588 3.399168 3.844916 2.135672 3.377060 38 H 3.760551 4.465404 4.181324 5.787508 5.321946 39 O 3.469136 4.593523 5.785865 4.743579 6.841392 40 H 4.422481 5.473744 6.652481 5.523968 7.654502 41 O 4.372986 5.213676 6.606656 4.865584 7.499357 42 H 4.365437 5.393005 6.761190 5.190600 7.731984 6 7 8 9 10 6 C 0.000000 7 C 1.385455 0.000000 8 O 4.092258 5.075765 0.000000 9 Si 4.927026 6.061700 1.605889 0.000000 10 H 4.843856 5.397967 2.177297 2.890448 0.000000 11 C 5.161428 5.705620 2.493259 3.942920 2.963509 12 C 5.261667 5.318248 3.664184 4.946298 2.360133 13 C 4.387608 5.622035 2.888561 1.859700 4.011394 14 C 4.643823 5.984428 3.769275 2.854182 5.267940 15 C 4.320109 5.363205 3.628190 2.829565 4.069768 16 C 4.831132 6.101446 4.966587 4.150149 6.294352 17 C 4.522956 5.494627 4.860834 4.133400 5.329626 18 C 4.772164 5.865032 5.420365 4.658443 6.320329 19 H 5.121697 6.500616 3.843086 2.979143 5.635296 20 H 4.578499 5.436194 3.590916 2.940435 3.428792 21 H 5.418242 6.688105 5.773577 4.999271 7.266495 22 H 4.918227 5.670701 5.608321 4.972807 5.726950 23 H 5.322077 6.297773 6.458342 5.740866 7.305082 24 H 6.182922 6.332172 3.959166 5.028804 2.372532 25 H 5.219057 5.062844 4.304024 5.481297 2.741666 26 C 6.077527 6.322182 3.943163 5.381120 3.801596 27 C 5.691972 5.639389 4.371272 5.844777 3.664506 28 H 2.147963 1.082668 6.101375 7.010622 6.453558 29 H 3.839591 3.365406 4.488984 5.829246 3.708413 30 H 2.126951 3.372403 2.171892 2.893632 3.576986 31 H 6.442189 6.644739 4.639352 6.111703 4.810633 32 H 7.011489 7.289985 4.415764 5.670744 4.019786 33 H 5.089197 4.889039 4.571262 6.128650 4.153799 34 H 4.667703 5.286735 2.573597 4.067891 3.644369 35 H 5.866892 6.565370 2.484074 3.613563 3.143182 36 H 3.375681 2.146180 6.031515 7.233150 5.692420 37 H 1.082711 2.147234 4.590272 5.177254 5.610694 38 H 6.661472 6.472729 5.402828 6.825747 4.481011 39 O 5.981155 6.930880 2.604327 1.646273 2.533962 40 H 6.691633 7.676744 3.490351 2.254717 3.419030 41 O 6.020773 7.255306 2.672990 1.640701 4.290136 42 H 6.404161 7.586170 2.806034 2.246438 4.438419 11 12 13 14 15 11 C 0.000000 12 C 2.615638 0.000000 13 C 5.377862 6.062403 0.000000 14 C 6.152007 7.162624 1.397150 0.000000 15 C 6.019013 6.114764 1.397791 2.397013 0.000000 16 C 7.324708 8.130369 2.424962 1.388977 2.771342 17 C 7.213733 7.222423 2.426468 2.774591 1.387741 18 C 7.794076 8.156444 2.802421 2.405092 2.402570 19 H 6.048369 7.433883 2.147770 1.083969 3.381728 20 H 5.801418 5.509505 2.151808 3.384348 1.085333 21 H 8.039497 9.027882 3.403777 2.146801 3.854323 22 H 7.855565 7.524955 3.404633 3.857438 2.145460 23 H 8.788651 9.067746 3.885359 3.387335 3.384457 24 H 2.924736 1.097482 6.332781 7.513573 6.407265 25 H 3.633106 1.089458 6.349207 7.494819 6.162843 26 C 1.526778 2.415897 6.812072 7.640584 7.320282 27 C 2.483189 1.518680 7.034719 7.972759 7.261554 28 H 6.749385 6.342838 6.392692 6.615683 6.062755 29 H 3.989011 2.404122 6.310563 7.217747 6.115780 30 H 3.885295 4.657374 2.718191 3.134867 3.192313 31 H 2.174620 3.384072 7.499094 8.188133 8.096914 32 H 2.152727 2.771143 7.260689 8.164824 7.775118 33 H 2.861148 2.165255 7.108157 7.932928 7.310935 34 H 1.091451 3.388354 5.291287 5.846840 6.040240 35 H 1.088141 3.336411 5.272312 6.030601 6.060911 36 H 5.962697 4.814036 7.151670 7.775499 6.778704 37 H 5.913132 6.258183 4.326522 4.269454 4.318405 38 H 3.431663 2.193866 8.055356 9.033828 8.225840 39 O 4.447824 4.822981 2.874075 4.106535 3.262102 40 H 5.377252 5.720319 3.099840 4.244235 3.405511 41 O 4.520812 6.127895 2.782997 3.114192 4.057698 42 H 4.126015 6.017294 3.651105 3.966459 4.904812 16 17 18 19 20 16 C 0.000000 17 C 2.403745 0.000000 18 C 1.388487 1.388611 0.000000 19 H 2.143007 3.858539 3.384933 0.000000 20 H 3.856613 2.138863 3.381593 4.283880 0.000000 21 H 1.082982 3.385377 2.145467 2.467070 4.939594 22 H 3.386172 1.082851 2.146946 4.941389 2.459857 23 H 2.146886 2.145878 1.082939 4.279277 4.274412 24 H 8.561711 7.606971 8.602734 7.758921 5.714379 25 H 8.328774 7.151271 8.175807 7.901584 5.465508 26 C 8.774930 8.497384 9.160306 7.568402 6.976269 27 C 8.967129 8.340275 9.132356 8.095262 6.790071 28 H 6.533717 5.974699 6.215526 7.152879 6.205625 29 H 7.856359 6.856534 7.691947 7.640137 5.659175 30 H 3.874887 3.923773 4.218504 3.446764 3.533836 31 H 9.305822 9.226211 9.779283 8.018341 7.847012 32 H 9.366599 9.028322 9.754882 8.073094 7.351336 33 H 8.822779 8.267683 8.974539 8.069758 6.934696 34 H 6.962418 7.126996 7.535195 5.654164 6.002616 35 H 7.308463 7.333874 7.882133 5.816956 5.872015 36 H 8.032824 7.072007 7.699412 8.295698 6.539449 37 H 4.218208 4.271170 4.217692 4.737146 4.807255 38 H 10.027712 9.305180 10.150602 9.164795 7.681145 39 O 5.257875 4.626182 5.470301 4.395334 2.870788 40 H 5.313640 4.668298 5.489751 4.555692 3.057768 41 O 4.490659 5.191268 5.367037 2.677746 4.393219 42 H 5.345016 6.075666 6.258932 3.417595 5.156740 21 22 23 24 25 21 H 0.000000 22 H 4.281138 0.000000 23 H 2.472671 2.473281 0.000000 24 H 9.491085 7.908104 9.555180 0.000000 25 H 9.263756 7.300882 9.015831 1.745335 0.000000 26 C 9.503918 9.040189 10.128910 2.653565 3.426786 27 C 9.767662 8.719043 10.034499 2.137642 2.222477 28 H 7.014833 6.059097 6.477023 7.367702 6.022484 29 H 8.684235 7.011645 8.415760 3.449797 1.950985 30 H 4.591278 4.661586 5.100415 5.333452 4.963718 31 H 9.949709 9.813283 10.725959 3.708490 4.313980 32 H 10.127478 9.561475 10.758706 2.557232 3.787768 33 H 9.568640 8.636973 9.814530 3.057430 2.577471 34 H 7.572102 7.836808 8.490823 3.901230 4.294434 35 H 8.006248 8.044685 8.921468 3.329763 4.378729 36 H 8.716941 7.076953 8.161079 5.857622 4.279418 37 H 4.652854 4.735084 4.649831 7.137378 6.257225 38 H 10.843898 9.625079 11.043527 2.495687 2.636230 39 O 6.201134 5.226888 6.519596 4.594965 5.261853 40 H 6.236761 5.236254 6.502558 5.425743 6.106341 41 O 5.076798 6.151442 6.415131 6.133609 6.824071 42 H 5.873041 7.023789 7.305522 5.972236 6.830060 26 27 28 29 30 26 C 0.000000 27 C 1.534499 0.000000 28 H 7.326062 6.606998 0.000000 29 H 3.956427 2.743032 4.254731 0.000000 30 H 5.174337 5.237546 4.265772 4.286619 0.000000 31 H 1.090185 2.188261 7.583305 4.517001 5.661021 32 H 1.092055 2.147796 8.314178 4.734382 5.950241 33 H 2.163231 1.093794 5.790949 2.236415 4.979847 34 H 2.195701 3.074183 6.275499 4.165231 3.462559 35 H 2.198763 3.370713 7.615279 4.972722 4.281775 36 H 6.072435 4.965888 2.479133 2.418547 4.922413 37 H 6.945956 6.688046 2.482913 4.922283 2.433603 38 H 2.178270 1.091148 7.387284 3.359570 6.313353 39 O 5.644203 5.971934 7.911617 6.100695 4.168299 40 H 6.564212 6.903173 8.617661 6.982043 4.892403 41 O 5.988473 6.786867 8.164109 7.157414 3.901683 42 H 5.531457 6.508017 8.528086 7.229825 4.289023 31 32 33 34 35 31 H 0.000000 32 H 1.756637 0.000000 33 H 2.441361 3.040291 0.000000 34 H 2.391586 3.018951 3.081162 0.000000 35 H 2.785161 2.358258 3.899218 1.744843 0.000000 36 H 6.388446 6.981493 4.143716 5.783982 6.969599 37 H 7.264309 7.874044 6.092920 5.324272 6.514586 38 H 2.622141 2.408024 1.759718 4.064408 4.199631 39 O 6.550676 5.678959 6.479673 4.933193 4.032595 40 H 7.469053 6.537500 7.430249 5.848738 4.890527 41 O 6.547459 6.191901 7.092666 4.495108 3.901077 42 H 6.010255 5.666129 6.865171 4.111827 3.362736 36 37 38 39 40 36 H 0.000000 37 H 4.279417 0.000000 38 H 5.503287 7.682831 0.000000 39 O 7.772978 6.373121 6.802971 0.000000 40 H 8.584376 6.992538 7.704431 0.959802 0.000000 41 O 8.550041 6.105948 7.755048 2.722986 2.995800 42 H 8.759380 6.564865 7.436510 3.170915 3.541458 41 42 41 O 0.000000 42 H 0.959762 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3765771 0.2114864 0.1541848 Leave Link 202 at Sat Mar 3 10:27:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5901718346 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031583126 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5870135220 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 389.478 Ang**2 GePol: Cavity volume = 490.209 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151244578 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5718890641 Hartrees. Leave Link 301 at Sat Mar 3 10:27:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44575 LenP2D= 96404. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.10D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 10:28:01 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:28:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000020 0.000013 Rot= 1.000000 0.000082 -0.000037 0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46015677969 Leave Link 401 at Sat Mar 3 10:28:09 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2473 698. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 2448. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-12 for 1677 1529. E= -1479.00413125493 DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00413125493 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 4.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.83D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00418721700 Delta-E= -0.000055962069 Rises=F Damp=F DIIS: error= 7.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00418721700 IErMin= 2 ErrMin= 7.14D-05 ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.53D-04 DE=-5.60D-05 OVMax= 4.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.12D+00 E= -1479.00419080806 Delta-E= -0.000003591060 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00419080806 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-01 0.451D-01 0.974D+00 Coeff: -0.193D-01 0.451D-01 0.974D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=6.15D-05 DE=-3.59D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00419096220 Delta-E= -0.000000154138 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00419096220 IErMin= 4 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.117D+00 0.554D+00 0.561D+00 Coeff: 0.213D-02-0.117D+00 0.554D+00 0.561D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=3.62D-05 DE=-1.54D-07 OVMax= 5.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.71D-01 E= -1479.00419104697 Delta-E= -0.000000084775 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00419104697 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.497D-01 0.109D+00 0.205D+00 0.733D+00 Coeff: 0.268D-02-0.497D-01 0.109D+00 0.205D+00 0.733D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=9.13D-06 DE=-8.48D-08 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.99D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.22D-01 8.05D-01 E= -1479.00419105053 Delta-E= -0.000000003556 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00419105053 IErMin= 6 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.603D-02-0.970D-02 0.190D-01 0.221D+00 0.775D+00 Coeff: 0.655D-03-0.603D-02-0.970D-02 0.190D-01 0.221D+00 0.775D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.56D-06 DE=-3.56D-09 OVMax= 3.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.28D-01 8.84D-01 CP: 9.65D-01 E= -1479.00419105065 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00419105065 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 2.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.375D-02-0.182D-01-0.169D-01 0.789D-02 0.330D+00 Coeff-Com: 0.694D+00 Coeff: -0.469D-04 0.375D-02-0.182D-01-0.169D-01 0.789D-02 0.330D+00 Coeff: 0.694D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=5.82D-07 DE=-1.19D-10 OVMax= 1.42D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00419105 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735852406D+03 PE=-7.572573861808D+03 EE= 2.573261929288D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 10:42:26 2018, MaxMem= 3087007744 cpu: 10227.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 10:42:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.59114622D+02 Leave Link 801 at Sat Mar 3 10:42:27 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 10:42:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 10:42:27 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 10:42:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 10:42:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44575 LenP2D= 96404. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 10:42:50 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 10:42:50 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 10:47:34 2018, MaxMem= 3087007744 cpu: 3411.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48806206D-01-1.72861025D-01 9.82085643D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000060405 -0.000023354 -0.000041236 2 6 -0.000005698 -0.000002729 -0.000002512 3 6 -0.000018778 0.000187639 -0.000026066 4 6 0.000049659 -0.000200018 -0.000046619 5 6 -0.000010884 0.000166354 -0.000001168 6 6 0.000063776 -0.000233532 -0.000024918 7 6 0.000047531 -0.000040904 -0.000049322 8 8 -0.000021134 -0.000052119 -0.000012117 9 14 -0.000013653 -0.000032863 0.000039560 10 1 -0.000004164 -0.000001154 -0.000001888 11 6 0.000009281 -0.000040817 0.000037497 12 6 -0.000037702 0.000020711 -0.000050821 13 6 0.000010961 0.000002176 0.000023183 14 6 -0.000061942 0.000088498 -0.000024481 15 6 0.000083036 -0.000039703 0.000036183 16 6 -0.000082166 0.000127366 -0.000036376 17 6 0.000062155 -0.000000879 0.000023187 18 6 -0.000012570 0.000086694 -0.000024939 19 1 -0.000007573 0.000012910 -0.000002878 20 1 0.000007836 -0.000011867 0.000007647 21 1 -0.000007591 0.000019690 -0.000008020 22 1 0.000007912 -0.000004849 0.000002588 23 1 -0.000002045 0.000010096 -0.000003241 24 1 -0.000005231 -0.000004078 -0.000006254 25 1 -0.000004996 0.000005488 -0.000010138 26 6 0.000023793 -0.000049820 0.000085669 27 6 -0.000001251 0.000033374 0.000038864 28 1 0.000005901 -0.000005121 -0.000003337 29 1 -0.000021936 0.000026682 0.000007780 30 1 0.000017062 -0.000025850 -0.000002565 31 1 0.000002780 -0.000001380 0.000013932 32 1 0.000003166 -0.000010379 0.000006286 33 1 0.000000205 0.000008820 0.000005022 34 1 -0.000000822 -0.000002184 0.000004519 35 1 0.000002715 -0.000006005 0.000001374 36 1 -0.000015789 0.000025886 -0.000002948 37 1 0.000026097 -0.000030211 -0.000012352 38 1 0.000000467 0.000002686 0.000003221 39 8 0.000014913 -0.000024879 0.000019542 40 1 0.000002550 0.000000344 0.000003757 41 8 -0.000040775 0.000015546 0.000033004 42 1 -0.000004691 0.000003733 0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233532 RMS 0.000046966 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 10:47:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 300 Point Number: 161 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454218 -0.262194 -1.155955 2 6 1.621343 -0.440888 0.675868 3 6 2.869670 -0.361454 1.300498 4 6 0.508559 -0.670568 1.489940 5 6 2.998886 -0.493929 2.675636 6 6 0.635240 -0.792144 2.866482 7 6 1.880497 -0.704229 3.467390 8 8 -0.320888 -0.493748 -1.101307 9 14 -1.653180 0.370752 -1.339037 10 1 1.148197 1.037404 -1.589140 11 6 1.507096 -1.858204 -2.107824 12 6 3.272059 0.008461 -1.615856 13 6 -2.416425 0.965225 0.249214 14 6 -3.434167 0.252511 0.888172 15 6 -1.900303 2.094500 0.891224 16 6 -3.916106 0.650309 2.128636 17 6 -2.379086 2.498432 2.129542 18 6 -3.387116 1.773173 2.750923 19 1 -3.853622 -0.623094 0.406132 20 1 -1.105811 2.663393 0.418900 21 1 -4.705193 0.086190 2.610260 22 1 -1.964464 3.375041 2.611426 23 1 -3.760565 2.084547 3.718568 24 1 3.210919 0.464904 -2.612043 25 1 3.805656 0.724557 -0.991838 26 6 2.920042 -2.172604 -2.593402 27 6 3.913815 -1.361263 -1.751482 28 1 1.980203 -0.799660 4.541225 29 1 3.767814 -0.196450 0.727654 30 1 -0.470035 -0.755078 1.049641 31 1 3.126375 -3.242032 -2.545920 32 1 3.021491 -1.869932 -3.637759 33 1 4.037376 -1.833085 -0.772452 34 1 1.122326 -2.602380 -1.408239 35 1 0.778725 -1.789205 -2.913285 36 1 3.981267 -0.428538 3.125558 37 1 -0.251903 -0.956172 3.465092 38 1 4.896519 -1.334364 -2.224953 39 8 -1.213314 1.657047 -2.267572 40 1 -1.900401 2.282180 -2.509111 41 8 -2.815467 -0.534966 -2.060605 42 1 -2.524259 -1.199243 -2.689156 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 17.94405 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. Point Number162 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 10:47:35 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453567 -0.262451 -1.156465 2 6 0 1.621395 -0.440861 0.675258 3 6 0 2.869273 -0.355893 1.300024 4 6 0 0.509584 -0.676594 1.488962 5 6 0 2.999018 -0.488828 2.675069 6 6 0 0.636812 -0.799033 2.865380 7 6 0 1.881589 -0.705523 3.466462 8 8 0 -0.321341 -0.494867 -1.101629 9 14 0 -1.653353 0.370353 -1.338528 10 1 0 1.146790 1.036958 -1.589772 11 6 0 1.507372 -1.859392 -2.106719 12 6 0 3.270930 0.009057 -1.617360 13 6 0 -2.415940 0.965328 0.249807 14 6 0 -3.436125 0.255075 0.887578 15 6 0 -1.897798 2.093348 0.892410 16 6 0 -3.918532 0.654062 2.127482 17 6 0 -2.377056 2.498475 2.130140 18 6 0 -3.387589 1.775687 2.750336 19 1 0 -3.857181 -0.619458 0.404994 20 1 0 -1.101446 2.660362 0.420947 21 1 0 -4.709557 0.091882 2.608194 22 1 0 -1.960913 3.374118 2.612473 23 1 0 -3.761463 2.088025 3.717508 24 1 0 3.208958 0.463464 -2.614446 25 1 0 3.804047 0.726996 -0.995061 26 6 0 2.920791 -2.174068 -2.590862 27 6 0 3.913818 -1.360341 -1.750296 28 1 0 1.981652 -0.801494 4.540216 29 1 0 3.766625 -0.186176 0.727308 30 1 0 -0.468565 -0.765157 1.048348 31 1 0 3.127684 -3.243271 -2.540943 32 1 0 3.022607 -1.873642 -3.635829 33 1 0 4.037603 -1.830026 -0.770261 34 1 0 1.122063 -2.602921 -1.406763 35 1 0 0.779668 -1.791239 -2.912863 36 1 0 3.980996 -0.418908 3.125188 37 1 0 -0.249508 -0.967955 3.463846 38 1 0 4.896564 -1.333611 -2.223684 39 8 0 -1.213055 1.656476 -2.267135 40 1 0 -1.899755 2.282403 -2.507719 41 8 0 -2.816391 -0.534641 -2.059784 42 1 0 -2.525834 -1.198475 -2.689102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.848028 0.000000 3 C 2.836775 1.398124 0.000000 4 C 2.839174 1.397787 2.388865 0.000000 5 C 4.137671 2.428866 1.387536 2.763944 0.000000 6 C 4.138871 2.427823 2.762353 1.387698 2.390075 7 C 4.663793 2.815770 2.406494 2.407019 1.386328 8 O 1.790900 2.633338 3.995906 2.726651 5.028744 9 Si 3.175931 3.929042 5.286164 3.710673 6.204168 10 H 1.403685 2.745826 3.641140 3.580629 4.893633 11 C 1.859058 3.124840 3.964994 3.914526 5.193163 12 C 1.894452 2.859981 2.967430 4.212409 4.329754 13 C 4.296293 4.296329 5.548158 3.576325 6.108865 14 C 5.324945 5.109590 6.348341 4.098572 6.720088 15 C 4.580320 4.342129 5.374932 3.718057 5.815867 16 C 6.362685 5.830831 6.912235 4.667608 7.032677 17 C 5.753100 5.171459 6.029965 4.338763 6.174391 18 C 6.546289 5.857384 6.767226 4.774170 6.776610 19 H 5.547041 5.488145 6.790856 4.499655 7.223418 20 H 4.190365 4.134745 5.063317 3.856339 5.640236 21 H 7.230651 6.640859 7.703926 5.392835 7.730707 22 H 6.252056 5.580304 6.242291 4.875849 6.287065 23 H 7.515111 6.680247 7.468843 5.554401 7.309648 24 H 2.394589 3.763019 4.013702 5.042252 5.378652 25 H 2.555349 2.986273 2.704416 4.358202 3.949197 26 C 2.804375 3.919181 4.295044 4.970041 5.529573 27 C 2.758773 3.461786 3.377046 4.748591 4.602200 28 H 5.746444 3.898428 3.388994 3.390094 2.147456 29 H 2.984067 2.160923 1.077983 3.380672 2.115323 30 H 2.967913 2.147625 3.372239 1.076457 3.840144 31 H 3.688459 4.523976 4.812146 5.448157 5.900025 32 H 3.347397 4.754127 5.166208 5.831954 6.461091 33 H 3.046915 3.139645 2.797167 4.345275 3.840283 34 H 2.377045 3.042803 3.927922 3.531443 4.965249 35 H 2.424101 3.925129 4.916816 4.548785 6.151973 36 H 4.974427 3.401522 2.138018 3.846340 1.082486 37 H 4.974483 3.399166 3.844937 2.135715 3.377077 38 H 3.760394 4.464034 4.181191 5.784549 5.320913 39 O 3.467960 4.592451 5.782703 4.745415 6.838806 40 H 4.421192 5.472294 6.648544 5.525762 7.651078 41 O 4.372942 5.213751 6.606591 4.865785 7.499328 42 H 4.365862 5.393738 6.762414 5.190602 7.733170 6 7 8 9 10 6 C 0.000000 7 C 1.385465 0.000000 8 O 4.092400 5.075897 0.000000 9 Si 4.927998 6.061456 1.605921 0.000000 10 H 4.845547 5.398303 2.177196 2.889340 0.000000 11 C 5.157907 5.703664 2.493256 3.943610 2.964134 12 C 5.261801 5.318471 3.663923 4.945386 2.359939 13 C 4.390158 5.622043 2.888926 1.859662 4.010266 14 C 4.648835 5.987610 3.771106 2.854315 5.267991 15 C 4.322353 5.361268 3.627708 2.829408 4.067764 16 C 4.838093 6.105960 4.968599 4.150271 6.294607 17 C 4.527421 5.494308 4.861110 4.133317 5.328346 18 C 4.778935 5.868004 5.421708 4.658470 6.320036 19 H 5.126571 6.504881 3.845465 2.979338 5.635826 20 H 4.578669 5.431652 3.589187 2.940152 3.425346 21 H 5.426190 6.694452 5.776115 4.999454 7.267248 22 H 4.922126 5.669003 5.608189 4.972685 5.725295 23 H 5.329732 6.301664 6.459864 5.740907 7.304992 24 H 6.183714 6.332920 3.958538 5.027793 2.373054 25 H 5.221412 5.064893 4.303851 5.479815 2.740579 26 C 6.072714 6.318839 3.943216 5.381933 3.802624 27 C 5.688436 5.636781 4.371085 5.844506 3.664595 28 H 2.147947 1.082669 6.101493 7.010429 6.453965 29 H 3.839619 3.365419 4.489072 5.826969 3.705193 30 H 2.127113 3.372544 2.171896 2.896599 3.580038 31 H 6.434833 6.639415 4.639087 6.112479 4.811343 32 H 7.008032 7.287589 4.416466 5.672539 4.022018 33 H 5.083917 4.884949 4.570870 6.127934 4.153071 34 H 4.662691 5.284441 2.573017 4.067917 3.644561 35 H 5.864552 6.564205 2.484627 3.615328 3.143890 36 H 3.375731 2.146188 6.031737 7.231429 5.690616 37 H 1.082709 2.147197 4.590483 5.179252 5.613233 38 H 6.658065 6.470110 5.402687 6.825569 4.481321 39 O 5.982829 6.930367 2.604195 1.646294 2.532093 40 H 6.693252 7.675748 3.490230 2.254696 3.416898 41 O 6.020944 7.255317 2.672999 1.640696 4.289248 42 H 6.404230 7.586788 2.806230 2.246441 4.437776 11 12 13 14 15 11 C 0.000000 12 C 2.615475 0.000000 13 C 5.378162 6.061457 0.000000 14 C 6.154262 7.163786 1.397136 0.000000 15 C 6.017816 6.112198 1.397798 2.397024 0.000000 16 C 7.327096 8.131927 2.424940 1.388981 2.771338 17 C 7.213235 7.220852 2.426460 2.774605 1.387729 18 C 7.795217 8.156814 2.802397 2.405095 2.402556 19 H 6.051823 7.436055 2.147744 1.083966 3.381726 20 H 5.798551 5.504706 2.151819 3.384358 1.085338 21 H 8.042890 9.030523 3.403759 2.146807 3.854319 22 H 7.854259 7.522453 3.404630 3.857453 2.145453 23 H 8.790013 9.068488 3.885335 3.387337 3.384443 24 H 2.923840 1.097500 6.332084 7.514302 6.405741 25 H 3.633167 1.089452 6.347813 7.495808 6.159586 26 C 1.526817 2.415852 6.812187 7.642687 7.318662 27 C 2.483359 1.518627 7.033846 7.974310 7.258563 28 H 6.747283 6.343104 6.392815 6.618944 6.061084 29 H 3.991940 2.404433 6.306986 7.218033 6.108124 30 H 3.880222 4.657169 2.724796 3.142155 3.199699 31 H 2.174646 3.383956 7.498824 8.190041 8.094621 32 H 2.152747 2.771360 7.261935 8.167488 7.775110 33 H 2.861652 2.165085 7.106530 7.934274 7.306595 34 H 1.091438 3.388866 5.290944 5.848865 6.038270 35 H 1.088148 3.335533 5.273808 6.033545 6.061266 36 H 5.963778 4.814468 7.148756 7.776557 6.771775 37 H 5.908678 6.258330 4.331404 4.276387 4.324433 38 H 3.431727 2.193871 8.054563 9.035352 8.222982 39 O 4.448346 4.821029 2.873954 4.105871 3.262277 40 H 5.378083 5.718114 3.099208 4.242469 3.405382 41 O 4.522399 6.127547 2.782891 3.113626 4.057782 42 H 4.128284 6.017411 3.651206 3.966621 4.904871 16 17 18 19 20 16 C 0.000000 17 C 2.403751 0.000000 18 C 1.388485 1.388611 0.000000 19 H 2.143031 3.858550 3.384947 0.000000 20 H 3.856614 2.138862 3.381590 4.283870 0.000000 21 H 1.082982 3.385379 2.145461 2.467112 4.939595 22 H 3.386176 1.082852 2.146949 4.941400 2.459861 23 H 2.146882 2.145877 1.082939 4.279296 4.274409 24 H 8.562904 7.606308 8.603327 7.760158 5.711353 25 H 8.330295 7.149200 8.176024 7.903639 5.459564 26 C 8.777096 8.496335 9.161037 7.571847 6.972882 27 C 8.968873 8.338066 9.132409 8.098309 6.784778 28 H 6.538509 5.974663 6.218865 7.157176 6.201477 29 H 7.856725 6.849825 7.689234 7.642908 5.647544 30 H 3.883425 3.932418 4.227689 3.452225 3.539541 31 H 9.307661 9.224361 9.779384 8.021925 7.842908 32 H 9.369335 9.028741 9.756603 8.076677 7.349995 33 H 8.824268 8.264146 8.973809 8.073062 6.927654 34 H 6.964655 7.125852 7.535956 5.657690 5.998888 35 H 7.311474 7.334741 7.884212 5.820791 5.871084 36 H 8.034253 7.065838 7.697584 8.299198 6.528861 37 H 4.228303 4.280347 4.228974 4.742714 4.811415 38 H 10.029426 9.303021 10.150654 9.167770 7.676067 39 O 5.257099 4.626001 5.469718 4.394490 2.871590 40 H 5.311501 4.667360 5.487946 4.553703 3.058960 41 O 4.490092 5.191173 5.366669 2.676858 4.393530 42 H 5.345183 6.075745 6.259053 3.417774 5.156734 21 22 23 24 25 21 H 0.000000 22 H 4.281137 0.000000 23 H 2.472660 2.473280 0.000000 24 H 9.492993 7.906969 9.556129 0.000000 25 H 9.266513 7.297693 9.016520 1.745276 0.000000 26 C 9.507203 9.038146 10.129831 2.653332 3.426791 27 C 9.770772 8.715579 10.034841 2.137720 2.222477 28 H 7.021617 6.057702 6.481476 7.368554 6.024674 29 H 8.686812 7.002445 8.413405 3.449687 1.949831 30 H 4.599310 4.669816 5.109622 5.333830 4.965607 31 H 9.952849 9.810268 10.726195 3.708354 4.313958 32 H 10.131015 9.561157 10.760574 2.557345 3.787825 33 H 9.571860 8.631814 9.814103 3.057412 2.577488 34 H 7.575595 7.834793 8.491875 3.900813 4.295449 35 H 8.009981 8.044938 8.923697 3.327790 4.377938 36 H 8.720889 7.067970 8.159732 5.858158 4.280287 37 H 4.663414 4.744190 4.662315 7.138318 6.259874 38 H 10.846964 9.621648 11.043857 2.496033 2.636135 39 O 6.200186 5.226869 6.518938 4.593267 5.258652 40 H 6.234255 5.235642 6.500553 5.423917 6.102522 41 O 5.076084 6.151441 6.414720 6.132593 6.823164 42 H 5.873246 7.023848 7.305649 5.971219 6.829686 26 27 28 29 30 26 C 0.000000 27 C 1.534538 0.000000 28 H 7.322446 6.604250 0.000000 29 H 3.959470 2.745697 4.254764 0.000000 30 H 5.168811 5.233730 4.265914 4.286621 0.000000 31 H 1.090179 2.188276 7.577498 4.520569 5.653058 32 H 1.092052 2.147782 8.311486 4.736884 5.946304 33 H 2.163382 1.093799 5.786707 2.240176 4.974619 34 H 2.195775 3.075047 6.273005 4.169967 3.454713 35 H 2.198784 3.370479 7.613984 4.974835 4.278098 36 H 6.072713 4.965999 2.479124 2.418666 4.922574 37 H 6.940100 6.683901 2.482812 4.922311 2.433874 38 H 2.178272 1.091146 7.384457 3.361803 6.309828 39 O 5.645046 5.971025 7.911245 6.095841 4.172649 40 H 6.565417 6.902239 8.616794 6.976184 4.897095 41 O 5.990411 6.787730 8.164095 7.157194 3.902040 42 H 5.534180 6.509737 8.528662 7.231297 4.288200 31 32 33 34 35 31 H 0.000000 32 H 1.756616 0.000000 33 H 2.441419 3.040329 0.000000 34 H 2.391428 3.018717 3.082674 0.000000 35 H 2.785660 2.358017 3.899537 1.744821 0.000000 36 H 6.388286 6.981841 4.143547 5.786362 6.970642 37 H 7.255342 7.869713 6.086884 5.317627 6.511483 38 H 2.622287 2.407800 1.759739 4.065140 4.199193 39 O 6.551680 5.681187 6.478097 4.933100 4.034185 40 H 7.470563 6.540258 7.428530 5.848921 4.892648 41 O 6.549826 6.194412 7.093528 4.496181 3.903642 42 H 6.013768 5.668980 6.867279 4.113880 3.365677 36 37 38 39 40 36 H 0.000000 37 H 4.279405 0.000000 38 H 5.503215 7.678786 0.000000 39 O 7.769332 6.376535 6.802202 0.000000 40 H 8.579624 6.996266 7.703647 0.959803 0.000000 41 O 8.549959 6.106320 7.755958 2.722989 2.996098 42 H 8.760852 6.564570 7.438203 3.170519 3.541382 41 42 41 O 0.000000 42 H 0.959761 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3766162 0.2114444 0.1541992 Leave Link 202 at Sat Mar 3 10:47:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5749945671 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031592523 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5718353148 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 389.526 Ang**2 GePol: Cavity volume = 490.228 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151272158 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5567080990 Hartrees. Leave Link 301 at Sat Mar 3 10:47:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 10:47:39 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 10:47:39 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000019 0.000015 Rot= 1.000000 0.000081 -0.000036 0.000010 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46018829352 Leave Link 401 at Sat Mar 3 10:47:47 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 1802 354. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-12 for 1565 1526. E= -1479.00414927286 DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00414927286 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 4.20D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=5.88D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00420564486 Delta-E= -0.000056371997 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00420564486 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 4.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.56D-04 DE=-5.64D-05 OVMax= 4.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.12D+00 E= -1479.00420926872 Delta-E= -0.000003623863 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00420926872 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.425D-01 0.977D+00 Coeff: -0.191D-01 0.425D-01 0.977D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=6.14D-05 DE=-3.62D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00420942426 Delta-E= -0.000000155537 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00420942426 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.117D+00 0.555D+00 0.560D+00 Coeff: 0.215D-02-0.117D+00 0.555D+00 0.560D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=3.60D-05 DE=-1.56D-07 OVMax= 5.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.14D+00 1.15D+00 6.70D-01 E= -1479.00420950893 Delta-E= -0.000000084668 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00420950893 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.496D-01 0.108D+00 0.205D+00 0.734D+00 Coeff: 0.268D-02-0.496D-01 0.108D+00 0.205D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.19D-06 DE=-8.47D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.98D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.21D-01 8.04D-01 E= -1479.00420951239 Delta-E= -0.000000003460 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00420951239 IErMin= 6 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-03-0.607D-02-0.956D-02 0.194D-01 0.222D+00 0.774D+00 Coeff: 0.658D-03-0.607D-02-0.956D-02 0.194D-01 0.222D+00 0.774D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.73D-06 DE=-3.46D-09 OVMax= 3.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.27D-01 8.83D-01 CP: 9.65D-01 E= -1479.00420951258 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00420951258 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.375D-02-0.182D-01-0.169D-01 0.807D-02 0.331D+00 Coeff-Com: 0.693D+00 Coeff: -0.474D-04 0.375D-02-0.182D-01-0.169D-01 0.807D-02 0.331D+00 Coeff: 0.693D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.47D-09 MaxDP=6.28D-07 DE=-1.89D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00420951 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735797890D+03 PE=-7.572544201302D+03 EE= 2.573247485800D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 11:02:02 2018, MaxMem= 3087007744 cpu: 10198.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:02:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.58306901D+02 Leave Link 801 at Sat Mar 3 11:02:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:02:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:02:03 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:02:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:02:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96405. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 11:02:25 2018, MaxMem= 3087007744 cpu: 260.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:02:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:07:09 2018, MaxMem= 3087007744 cpu: 3402.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48608360D-01-1.72063796D-01 9.87780136D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000054989 -0.000022303 -0.000045603 2 6 -0.000006677 -0.000002740 -0.000003526 3 6 -0.000021514 0.000188979 -0.000025503 4 6 0.000049556 -0.000200697 -0.000050452 5 6 -0.000016471 0.000168510 0.000000412 6 6 0.000060979 -0.000233177 -0.000027778 7 6 0.000042916 -0.000038446 -0.000050493 8 8 -0.000018806 -0.000048954 -0.000016385 9 14 -0.000013899 -0.000032652 0.000040552 10 1 -0.000003793 -0.000001111 -0.000002103 11 6 0.000010387 -0.000039560 0.000034422 12 6 -0.000034440 0.000018291 -0.000049553 13 6 0.000012482 0.000001694 0.000024847 14 6 -0.000061237 0.000089113 -0.000023797 15 6 0.000085469 -0.000041267 0.000038512 16 6 -0.000081743 0.000128637 -0.000035550 17 6 0.000064560 -0.000002269 0.000025672 18 6 -0.000011356 0.000086891 -0.000023770 19 1 -0.000007505 0.000013120 -0.000002839 20 1 0.000008037 -0.000012112 0.000007905 21 1 -0.000007521 0.000019926 -0.000008047 22 1 0.000008099 -0.000005103 0.000002807 23 1 -0.000001960 0.000010133 -0.000003066 24 1 -0.000004758 -0.000004130 -0.000006397 25 1 -0.000004463 0.000005451 -0.000009745 26 6 0.000024988 -0.000050856 0.000085680 27 6 -0.000000081 0.000030206 0.000041164 28 1 0.000005381 -0.000004837 -0.000003387 29 1 -0.000022559 0.000026735 0.000008265 30 1 0.000017240 -0.000025742 -0.000003057 31 1 0.000002695 -0.000001824 0.000013899 32 1 0.000003525 -0.000010332 0.000006053 33 1 0.000000041 0.000008311 0.000005523 34 1 -0.000001002 -0.000002126 0.000004124 35 1 0.000002973 -0.000005662 0.000000986 36 1 -0.000016549 0.000026078 -0.000002660 37 1 0.000026987 -0.000030462 -0.000013118 38 1 0.000000623 0.000002310 0.000003617 39 8 0.000007705 -0.000023475 0.000018306 40 1 0.000002311 0.000000103 0.000004145 41 8 -0.000040933 0.000011856 0.000038199 42 1 -0.000004698 0.000003491 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233177 RMS 0.000047107 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:07:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 300 Point Number: 162 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453567 -0.262451 -1.156465 2 6 1.621395 -0.440861 0.675258 3 6 2.869273 -0.355893 1.300024 4 6 0.509584 -0.676594 1.488962 5 6 2.999018 -0.488828 2.675069 6 6 0.636812 -0.799033 2.865380 7 6 1.881589 -0.705523 3.466462 8 8 -0.321341 -0.494867 -1.101629 9 14 -1.653353 0.370353 -1.338528 10 1 1.146790 1.036958 -1.589772 11 6 1.507372 -1.859392 -2.106719 12 6 3.270930 0.009057 -1.617360 13 6 -2.415940 0.965328 0.249807 14 6 -3.436125 0.255075 0.887578 15 6 -1.897798 2.093348 0.892410 16 6 -3.918532 0.654062 2.127482 17 6 -2.377056 2.498475 2.130140 18 6 -3.387589 1.775687 2.750336 19 1 -3.857181 -0.619458 0.404994 20 1 -1.101446 2.660362 0.420947 21 1 -4.709557 0.091882 2.608194 22 1 -1.960913 3.374118 2.612473 23 1 -3.761463 2.088025 3.717508 24 1 3.208958 0.463464 -2.614446 25 1 3.804047 0.726996 -0.995061 26 6 2.920791 -2.174068 -2.590862 27 6 3.913818 -1.360341 -1.750296 28 1 1.981652 -0.801494 4.540216 29 1 3.766625 -0.186176 0.727308 30 1 -0.468565 -0.765157 1.048348 31 1 3.127684 -3.243271 -2.540943 32 1 3.022607 -1.873642 -3.635829 33 1 4.037603 -1.830026 -0.770261 34 1 1.122063 -2.602921 -1.406763 35 1 0.779668 -1.791239 -2.912863 36 1 3.980996 -0.418908 3.125188 37 1 -0.249508 -0.967955 3.463846 38 1 4.896564 -1.333611 -2.223684 39 8 -1.213055 1.656476 -2.267135 40 1 -1.899755 2.282403 -2.507719 41 8 -2.816391 -0.534641 -2.059784 42 1 -2.525834 -1.198475 -2.689102 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.05554 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. Point Number163 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:07:09 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452978 -0.262695 -1.157020 2 6 0 1.621429 -0.440833 0.674613 3 6 0 2.868801 -0.350311 1.299575 4 6 0 0.510589 -0.682621 1.487895 5 6 0 2.999012 -0.483676 2.674536 6 6 0 0.638305 -0.805897 2.864195 7 6 0 1.882542 -0.706751 3.465515 8 8 0 -0.321742 -0.495917 -1.102038 9 14 0 -1.653528 0.369959 -1.338009 10 1 0 1.145496 1.036529 -1.590474 11 6 0 1.507674 -1.860536 -2.105702 12 6 0 3.269897 0.009586 -1.618823 13 6 0 -2.415414 0.965415 0.250443 14 6 0 -3.438058 0.257649 0.887008 15 6 0 -1.895234 2.092157 0.893660 16 6 0 -3.920936 0.657829 2.126349 17 6 0 -2.374965 2.498479 2.130803 18 6 0 -3.388024 1.778191 2.749789 19 1 0 -3.860728 -0.615791 0.403864 20 1 0 -1.097009 2.657274 0.423077 21 1 0 -4.713915 0.097610 2.606130 22 1 0 -1.957287 3.373135 2.613598 23 1 0 -3.762325 2.091496 3.716483 24 1 0 3.207166 0.461963 -2.616804 25 1 0 3.802546 0.729327 -0.998219 26 6 0 2.921576 -2.175552 -2.588334 27 6 0 3.913849 -1.359515 -1.749048 28 1 0 1.982913 -0.803232 4.539196 29 1 0 3.765365 -0.175889 0.727032 30 1 0 -0.467076 -0.775242 1.046925 31 1 0 3.128966 -3.244537 -2.535991 32 1 0 3.023842 -1.877353 -3.633892 33 1 0 4.037763 -1.827082 -0.768010 34 1 0 1.121738 -2.603422 -1.405429 35 1 0 0.780690 -1.793152 -2.912569 36 1 0 3.980542 -0.409206 3.124900 37 1 0 -0.247188 -0.979719 3.462479 38 1 0 4.896670 -1.333000 -2.222286 39 8 0 -1.212937 1.655930 -2.266722 40 1 0 -1.899286 2.282648 -2.506248 41 8 0 -2.817315 -0.534390 -2.058862 42 1 0 -2.527405 -1.197789 -2.688936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847969 0.000000 3 C 2.836740 1.398109 0.000000 4 C 2.839016 1.397804 2.388945 0.000000 5 C 4.137618 2.428841 1.387537 2.764046 0.000000 6 C 4.138712 2.427772 2.762374 1.387700 2.390133 7 C 4.663640 2.815675 2.406461 2.407035 1.386332 8 O 1.790823 2.633521 3.996062 2.726790 5.028924 9 Si 3.175435 3.928533 5.284610 3.711746 6.202850 10 H 1.403713 2.745856 3.639435 3.582588 4.892531 11 C 1.859054 3.123883 3.966025 3.910959 5.193314 12 C 1.894359 2.860100 2.967735 4.212438 4.330083 13 C 4.295773 4.295760 5.545696 3.578938 6.106726 14 C 5.326448 5.111888 6.349512 4.103290 6.721659 15 C 4.578334 4.339463 5.369027 3.720281 5.810342 16 C 6.364497 5.833730 6.913785 4.673632 7.034858 17 C 5.752131 5.170224 6.025250 4.342712 6.169970 18 C 6.547035 5.858757 6.766203 4.779869 6.776130 19 H 5.549460 5.491626 6.794066 4.504220 7.226994 20 H 4.186330 4.129339 5.053857 3.856566 5.631343 21 H 7.233373 6.645093 7.707483 5.399504 7.735103 22 H 6.250339 5.577923 6.235530 4.879218 6.280414 23 H 7.516158 6.682101 7.468313 5.560586 7.309777 24 H 2.394425 3.763379 4.014013 5.042832 5.379204 25 H 2.555347 2.987459 2.705061 4.360199 3.950465 26 C 2.804365 3.917455 4.295361 4.965617 5.528675 27 C 2.758513 3.460245 3.377087 4.745330 4.601317 28 H 5.746294 3.898334 3.388964 3.390092 2.147447 29 H 2.984012 2.160881 1.077987 3.380719 2.115373 30 H 2.967606 2.147627 3.372310 1.076505 3.840300 31 H 3.688072 4.521217 4.812047 5.441597 5.898207 32 H 3.348078 4.753269 5.166719 5.828939 6.460590 33 H 3.046268 3.137119 2.796825 4.340490 3.838602 34 H 2.377063 3.041883 3.930112 3.526231 4.966246 35 H 2.424092 3.924727 4.917739 4.546462 6.152352 36 H 4.974424 3.401518 2.138048 3.846443 1.082486 37 H 4.974381 3.399166 3.844958 2.135762 3.377089 38 H 3.760234 4.462644 4.181081 5.781535 5.319899 39 O 3.466938 4.591459 5.779625 4.747263 6.836261 40 H 4.420052 5.470891 6.644653 5.527521 7.647640 41 O 4.372932 5.213740 6.606429 4.865840 7.499153 42 H 4.366305 5.394373 6.763541 5.190445 7.734215 6 7 8 9 10 6 C 0.000000 7 C 1.385475 0.000000 8 O 4.092528 5.076008 0.000000 9 Si 4.928860 6.061100 1.605950 0.000000 10 H 4.847252 5.398637 2.177096 2.888354 0.000000 11 C 5.154410 5.701772 2.493249 3.944320 2.964729 12 C 5.261915 5.318683 3.663670 4.944577 2.359766 13 C 4.392544 5.621854 2.889318 1.859629 4.009253 14 C 4.653723 5.990621 3.773008 2.854447 5.268163 15 C 4.324412 5.359096 3.627232 2.829265 4.065872 16 C 4.844955 6.110302 4.970695 4.150396 6.294991 17 C 4.531729 5.493753 4.861418 4.133246 5.327180 18 C 4.785595 5.870780 5.423119 4.658507 6.319869 19 H 5.131342 6.509003 3.847925 2.979523 5.636472 20 H 4.578638 5.426860 3.587426 2.939889 3.421992 21 H 5.434076 6.700655 5.778751 4.999638 7.268132 22 H 4.925871 5.667055 5.608076 4.972579 5.723741 23 H 5.337305 6.305370 6.461459 5.740959 7.305029 24 H 6.184486 6.333650 3.957934 5.026940 2.373597 25 H 5.223751 5.066918 4.303691 5.478443 2.739535 26 C 6.067896 6.315541 3.943269 5.382798 3.803636 27 C 5.684865 5.634179 4.370887 5.844289 3.664689 28 H 2.147930 1.082670 6.101590 7.010109 6.454366 29 H 3.839646 3.365431 4.489138 5.824667 3.701960 30 H 2.127271 3.372681 2.171908 2.899494 3.583124 31 H 6.427470 6.634155 4.638806 6.113264 4.812035 32 H 7.004566 7.285221 4.417192 5.674441 4.024233 33 H 5.078587 4.880866 4.570434 6.127209 4.152339 34 H 4.657735 5.282261 2.572404 4.067879 3.644728 35 H 5.862248 6.563102 2.485196 3.617141 3.144537 36 H 3.375779 2.146196 6.031930 7.229620 5.688795 37 H 1.082708 2.147154 4.590691 5.181131 5.615796 38 H 6.654608 6.467475 5.402545 6.825475 4.481647 39 O 5.984480 6.929848 2.604066 1.646314 2.530450 40 H 6.694784 7.674677 3.490110 2.254674 3.414989 41 O 6.020923 7.255143 2.672990 1.640694 4.288478 42 H 6.404105 7.587227 2.806389 2.246441 4.437229 11 12 13 14 15 11 C 0.000000 12 C 2.615309 0.000000 13 C 5.378479 6.060571 0.000000 14 C 6.156565 7.165012 1.397122 0.000000 15 C 6.016622 6.109685 1.397807 2.397034 0.000000 16 C 7.329544 8.133548 2.424918 1.388985 2.771333 17 C 7.212757 7.219332 2.426453 2.774619 1.387718 18 C 7.796408 8.157245 2.802375 2.405100 2.402542 19 H 6.055332 7.438291 2.147716 1.083963 3.381723 20 H 5.795662 5.499952 2.151832 3.384368 1.085343 21 H 8.046357 9.033229 3.403741 2.146812 3.854313 22 H 7.852965 7.519994 3.404629 3.857467 2.145447 23 H 8.791432 9.069288 3.885313 3.387340 3.384428 24 H 2.922926 1.097517 6.331506 7.515148 6.404325 25 H 3.633228 1.089446 6.346488 7.496860 6.156395 26 C 1.526856 2.415804 6.812327 7.644830 7.317055 27 C 2.483526 1.518576 7.032981 7.975873 7.255576 28 H 6.745251 6.343359 6.392714 6.621999 6.059144 29 H 3.994945 2.404772 6.303312 7.218231 6.100343 30 H 3.875120 4.656945 2.731353 3.149471 3.207040 31 H 2.174671 3.383841 7.498537 8.191950 8.092305 32 H 2.152769 2.771567 7.263256 8.170247 7.775156 33 H 2.862148 2.164914 7.104842 7.935559 7.302194 34 H 1.091424 3.389386 5.290553 5.850875 6.036257 35 H 1.088155 3.334636 5.275360 6.036590 6.061649 36 H 5.964951 4.814906 7.145652 7.777435 6.764613 37 H 5.904238 6.258454 4.336119 4.283198 4.330278 38 H 3.431789 2.193877 8.053798 9.036900 8.220145 39 O 4.448953 4.819338 2.873827 4.105164 3.262490 40 H 5.379013 5.716186 3.098521 4.240593 3.405243 41 O 4.523979 6.127291 2.782773 3.113005 4.057877 42 H 4.130528 6.017609 3.651293 3.966732 4.904934 16 17 18 19 20 16 C 0.000000 17 C 2.403755 0.000000 18 C 1.388483 1.388613 0.000000 19 H 2.143056 3.858560 3.384961 0.000000 20 H 3.856615 2.138858 3.381586 4.283861 0.000000 21 H 1.082982 3.385379 2.145455 2.467153 4.939595 22 H 3.386180 1.082853 2.146951 4.941411 2.459862 23 H 2.146878 2.145876 1.082940 4.279314 4.274405 24 H 8.564210 7.605745 8.604028 7.761514 5.708431 25 H 8.331879 7.147189 8.176305 7.905754 5.453686 26 C 8.779308 8.495303 9.161806 7.575338 6.969493 27 C 8.970631 8.335859 9.132473 8.101370 6.779485 28 H 6.543085 5.974342 6.221952 7.161302 6.197052 29 H 7.856997 6.842988 7.686413 7.645603 5.635769 30 H 3.892042 3.941077 4.236945 3.457719 3.545161 31 H 9.309511 9.222498 9.779490 8.025514 7.838770 32 H 9.372164 9.029215 9.758402 8.080366 7.348690 33 H 8.825700 8.260549 8.973027 8.076303 6.920551 34 H 6.966906 7.124694 7.536732 5.661200 5.995098 35 H 7.314594 7.335657 7.886379 5.824746 5.870143 36 H 8.035485 7.059415 7.695530 8.302544 6.518027 37 H 4.238305 4.289366 4.240147 4.748183 4.815380 38 H 10.031161 9.300876 10.150723 9.170772 7.671012 39 O 5.256285 4.625843 5.469125 4.393579 2.872481 40 H 5.309242 4.666378 5.486049 4.551587 3.060218 41 O 4.489471 5.191074 5.366270 2.675883 4.393881 42 H 5.345298 6.075814 6.259141 3.417876 5.156759 21 22 23 24 25 21 H 0.000000 22 H 4.281135 0.000000 23 H 2.472648 2.473280 0.000000 24 H 9.495015 7.905922 9.557181 0.000000 25 H 9.269331 7.294561 9.017271 1.745216 0.000000 26 C 9.510544 9.036113 10.130792 2.653084 3.426792 27 C 9.773898 8.712112 10.035195 2.137799 2.222475 28 H 7.028212 6.056001 6.485682 7.369386 6.026837 29 H 8.689304 6.993101 8.410944 3.449591 1.948664 30 H 4.607454 4.678058 5.118925 5.334195 4.967496 31 H 9.956010 9.807233 10.726443 3.708205 4.313937 32 H 10.134655 9.560879 10.762520 2.557435 3.787867 33 H 9.575026 8.626596 9.813628 3.057393 2.577509 34 H 7.579118 7.832765 8.492957 3.900387 4.296483 35 H 8.013845 8.045221 8.926019 3.325779 4.377129 36 H 8.724653 7.058707 8.158154 5.858687 4.281127 37 H 4.673930 4.753143 4.674726 7.139236 6.262509 38 H 10.850050 9.618223 11.044199 2.496389 2.636028 39 O 6.199185 5.226890 6.518269 4.591887 5.255736 40 H 6.231607 5.235012 6.498448 5.422450 6.099003 41 O 5.075299 6.151445 6.414275 6.131753 6.822353 42 H 5.873381 7.023905 7.305738 5.970367 6.829391 26 27 28 29 30 26 C 0.000000 27 C 1.534576 0.000000 28 H 7.318882 6.601513 0.000000 29 H 3.962611 2.748452 4.254796 0.000000 30 H 5.163230 5.229851 4.266051 4.286621 0.000000 31 H 1.090174 2.188293 7.571769 4.524259 5.645018 32 H 1.092049 2.147768 8.308828 4.739461 5.942323 33 H 2.163536 1.093805 5.782483 2.244056 4.969299 34 H 2.195849 3.075915 6.270636 4.174814 3.446826 35 H 2.198807 3.370238 7.612758 4.977000 4.274419 36 H 6.073091 4.966176 2.479115 2.418782 4.922731 37 H 6.934222 6.679707 2.482704 4.922337 2.434146 38 H 2.178274 1.091144 7.381617 3.364110 6.306236 39 O 5.646051 5.970329 7.910844 6.091110 4.176980 40 H 6.566810 6.901539 8.615822 6.970422 4.901729 41 O 5.992381 6.788621 8.163873 7.156913 3.902248 42 H 5.536925 6.511474 8.529041 7.232709 4.287208 31 32 33 34 35 31 H 0.000000 32 H 1.756595 0.000000 33 H 2.441486 3.040369 0.000000 34 H 2.391268 3.018479 3.084187 0.000000 35 H 2.786167 2.357780 3.899848 1.744798 0.000000 36 H 6.388269 6.982263 4.143476 5.788889 6.971757 37 H 7.246342 7.865359 6.080779 5.311018 6.508414 38 H 2.622434 2.407579 1.759760 4.065874 4.198752 39 O 6.552801 5.683620 6.476678 4.933012 4.035819 40 H 7.472213 6.543270 7.426971 5.849108 4.894846 41 O 6.552161 6.197047 7.094325 4.497111 3.906269 42 H 6.017234 5.671957 6.869309 4.115756 3.368674 36 37 38 39 40 36 H 0.000000 37 H 4.279387 0.000000 38 H 5.503189 7.674675 0.000000 39 O 7.765732 6.379895 6.801689 0.000000 40 H 8.574863 6.999869 7.703152 0.959803 0.000000 41 O 8.549732 6.106478 7.756936 2.723001 2.996437 42 H 8.762188 6.564058 7.439955 3.170142 3.541376 41 42 41 O 0.000000 42 H 0.959760 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3766596 0.2114021 0.1542140 Leave Link 202 at Sat Mar 3 11:07:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5605894348 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031601952 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5574292396 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 389.567 Ang**2 GePol: Cavity volume = 490.243 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151301716 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5422990680 Hartrees. Leave Link 301 at Sat Mar 3 11:07:10 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96409. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.11D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 11:07:13 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:07:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000018 0.000016 Rot= 1.000000 0.000081 -0.000035 0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46022042674 Leave Link 401 at Sat Mar 3 11:07:22 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1029. Iteration 1 A*A^-1 deviation from orthogonality is 7.63D-15 for 1029 446. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-12 for 1564 1525. E= -1479.00416749404 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00416749404 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 4.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=5.90D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00422419882 Delta-E= -0.000056704779 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00422419882 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.59D-04 DE=-5.67D-05 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.12D+00 E= -1479.00422784943 Delta-E= -0.000003650615 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00422784943 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-01 0.401D-01 0.979D+00 Coeff: -0.189D-01 0.401D-01 0.979D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=6.11D-05 DE=-3.65D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00422800598 Delta-E= -0.000000156545 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00422800598 IErMin= 4 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.117D+00 0.556D+00 0.560D+00 Coeff: 0.217D-02-0.117D+00 0.556D+00 0.560D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=3.57D-05 DE=-1.57D-07 OVMax= 5.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.14D+00 1.16D+00 6.70D-01 E= -1479.00422809064 Delta-E= -0.000000084666 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00422809064 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.495D-01 0.108D+00 0.205D+00 0.734D+00 Coeff: 0.269D-02-0.495D-01 0.108D+00 0.205D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.23D-06 DE=-8.47D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.96D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.20D-01 8.03D-01 E= -1479.00422809402 Delta-E= -0.000000003382 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00422809402 IErMin= 6 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.613D-02-0.940D-02 0.199D-01 0.223D+00 0.772D+00 Coeff: 0.661D-03-0.613D-02-0.940D-02 0.199D-01 0.223D+00 0.772D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.86D-06 DE=-3.38D-09 OVMax= 3.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.26D-01 8.82D-01 CP: 9.64D-01 E= -1479.00422809435 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00422809435 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.375D-02-0.183D-01-0.168D-01 0.828D-02 0.331D+00 Coeff-Com: 0.692D+00 Coeff: -0.477D-04 0.375D-02-0.183D-01-0.168D-01 0.828D-02 0.331D+00 Coeff: 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=6.59D-07 DE=-3.22D-10 OVMax= 1.40D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00422809 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735733738D+03 PE=-7.572516066279D+03 EE= 2.573233805378D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Sat Mar 3 11:21:32 2018, MaxMem= 3087007744 cpu: 10142.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:21:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.57390861D+02 Leave Link 801 at Sat Mar 3 11:21:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:21:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:21:33 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:21:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:21:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44581 LenP2D= 96409. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 11:21:55 2018, MaxMem= 3087007744 cpu: 260.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:21:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:26:39 2018, MaxMem= 3087007744 cpu: 3409.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48463915D-01-1.71304024D-01 9.94300976D-02 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000050662 -0.000021501 -0.000049556 2 6 -0.000007619 -0.000002760 -0.000004451 3 6 -0.000024254 0.000191327 -0.000024937 4 6 0.000049812 -0.000202360 -0.000053858 5 6 -0.000021467 0.000171593 0.000001827 6 6 0.000058820 -0.000234148 -0.000030486 7 6 0.000038942 -0.000036199 -0.000051562 8 8 -0.000016872 -0.000046364 -0.000019928 9 14 -0.000014054 -0.000032718 0.000041551 10 1 -0.000003483 -0.000001085 -0.000002300 11 6 0.000011326 -0.000038564 0.000031803 12 6 -0.000031714 0.000016330 -0.000048561 13 6 0.000014032 0.000001334 0.000026321 14 6 -0.000060557 0.000089673 -0.000023167 15 6 0.000088080 -0.000042912 0.000040781 16 6 -0.000081623 0.000130164 -0.000035124 17 6 0.000067005 -0.000003572 0.000028004 18 6 -0.000010339 0.000087197 -0.000022782 19 1 -0.000007488 0.000013326 -0.000002819 20 1 0.000008266 -0.000012356 0.000008141 21 1 -0.000007564 0.000020128 -0.000008065 22 1 0.000008301 -0.000005342 0.000003022 23 1 -0.000001906 0.000010179 -0.000002903 24 1 -0.000004376 -0.000004170 -0.000006579 25 1 -0.000003995 0.000005355 -0.000009544 26 6 0.000026060 -0.000051817 0.000086012 27 6 0.000000854 0.000027524 0.000043384 28 1 0.000004946 -0.000004584 -0.000003451 29 1 -0.000023143 0.000027035 0.000008873 30 1 0.000017088 -0.000025796 -0.000003807 31 1 0.000002641 -0.000002249 0.000013906 32 1 0.000003846 -0.000010304 0.000005862 33 1 -0.000000109 0.000007895 0.000005956 34 1 -0.000001162 -0.000002070 0.000003762 35 1 0.000003229 -0.000005381 0.000000634 36 1 -0.000017402 0.000026486 -0.000002517 37 1 0.000027899 -0.000030779 -0.000013985 38 1 0.000000737 0.000001981 0.000003987 39 8 0.000001682 -0.000022454 0.000017259 40 1 0.000002151 -0.000000134 0.000004485 41 8 -0.000041209 0.000008786 0.000042754 42 1 -0.000004720 0.000003306 0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234148 RMS 0.000047509 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:26:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 300 Point Number: 163 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452978 -0.262695 -1.157020 2 6 1.621429 -0.440833 0.674613 3 6 2.868801 -0.350311 1.299575 4 6 0.510589 -0.682621 1.487895 5 6 2.999012 -0.483676 2.674536 6 6 0.638305 -0.805897 2.864195 7 6 1.882542 -0.706751 3.465515 8 8 -0.321742 -0.495917 -1.102038 9 14 -1.653528 0.369959 -1.338009 10 1 1.145496 1.036529 -1.590474 11 6 1.507674 -1.860536 -2.105702 12 6 3.269897 0.009586 -1.618823 13 6 -2.415414 0.965415 0.250443 14 6 -3.438058 0.257649 0.887008 15 6 -1.895234 2.092157 0.893660 16 6 -3.920936 0.657829 2.126349 17 6 -2.374965 2.498479 2.130803 18 6 -3.388024 1.778191 2.749789 19 1 -3.860728 -0.615791 0.403864 20 1 -1.097009 2.657274 0.423077 21 1 -4.713915 0.097610 2.606130 22 1 -1.957287 3.373135 2.613598 23 1 -3.762325 2.091496 3.716483 24 1 3.207166 0.461963 -2.616804 25 1 3.802546 0.729327 -0.998219 26 6 2.921576 -2.175552 -2.588334 27 6 3.913849 -1.359515 -1.749048 28 1 1.982913 -0.803232 4.539196 29 1 3.765365 -0.175889 0.727032 30 1 -0.467076 -0.775242 1.046925 31 1 3.128966 -3.244537 -2.535991 32 1 3.023842 -1.877353 -3.633892 33 1 4.037763 -1.827082 -0.768010 34 1 1.121738 -2.603422 -1.405429 35 1 0.780690 -1.793152 -2.912569 36 1 3.980542 -0.409206 3.124900 37 1 -0.247188 -0.979719 3.462479 38 1 4.896670 -1.333000 -2.222286 39 8 -1.212937 1.655930 -2.266722 40 1 -1.899286 2.282648 -2.506248 41 8 -2.817315 -0.534390 -2.058862 42 1 -2.527405 -1.197789 -2.688936 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.16703 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. Point Number164 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:26:40 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452441 -0.262929 -1.157613 2 6 0 1.621446 -0.440804 0.673936 3 6 0 2.868258 -0.344707 1.299152 4 6 0 0.511577 -0.688645 1.486748 5 6 0 2.998878 -0.478471 2.674038 6 6 0 0.639729 -0.812736 2.862937 7 6 0 1.883367 -0.707912 3.464555 8 8 0 -0.322098 -0.496907 -1.102518 9 14 0 -1.653703 0.369569 -1.337484 10 1 0 1.144299 1.036114 -1.591235 11 6 0 1.507997 -1.861639 -2.104765 12 6 0 3.268948 0.010057 -1.620249 13 6 0 -2.414850 0.965487 0.251115 14 6 0 -3.439958 0.260221 0.886461 15 6 0 -1.892623 2.090931 0.894966 16 6 0 -3.923311 0.661596 2.125234 17 6 0 -2.372827 2.498445 2.131520 18 6 0 -3.388425 1.780679 2.749276 19 1 0 -3.864245 -0.612111 0.402743 20 1 0 -1.092521 2.654143 0.425277 21 1 0 -4.718254 0.103354 2.604068 22 1 0 -1.953605 3.372099 2.614793 23 1 0 -3.763157 2.094952 3.715489 24 1 0 3.205522 0.460411 -2.619119 25 1 0 3.801144 0.731560 -1.001318 26 6 0 2.922390 -2.177049 -2.585823 27 6 0 3.913900 -1.358774 -1.747748 28 1 0 1.984004 -0.804875 4.538168 29 1 0 3.764036 -0.165583 0.726824 30 1 0 -0.465569 -0.785331 1.045383 31 1 0 3.130218 -3.245822 -2.531074 32 1 0 3.025177 -1.881055 -3.631953 33 1 0 4.037861 -1.824240 -0.765710 34 1 0 1.121359 -2.603887 -1.404225 35 1 0 0.781778 -1.794955 -2.912389 36 1 0 3.979917 -0.399426 3.124690 37 1 0 -0.244929 -0.991470 3.461005 38 1 0 4.896827 -1.332517 -2.220778 39 8 0 -1.212933 1.655406 -2.266332 40 1 0 -1.898964 2.282906 -2.504719 41 8 0 -2.818235 -0.534201 -2.057855 42 1 0 -2.528970 -1.197169 -2.688677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847911 0.000000 3 C 2.836709 1.398095 0.000000 4 C 2.838856 1.397819 2.389023 0.000000 5 C 4.137568 2.428815 1.387539 2.764145 0.000000 6 C 4.138552 2.427721 2.762393 1.387702 2.390188 7 C 4.663490 2.815582 2.406428 2.407052 1.386335 8 O 1.790746 2.633686 3.996193 2.726917 5.029075 9 Si 3.174986 3.927991 5.283008 3.712754 6.201450 10 H 1.403742 2.745897 3.637724 3.584566 4.891419 11 C 1.859048 3.122951 3.967121 3.907395 5.193538 12 C 1.894269 2.860214 2.968049 4.212448 4.330415 13 C 4.295283 4.295127 5.543123 3.581468 6.104426 14 C 5.327991 5.114138 6.350577 4.107957 6.723072 15 C 4.576373 4.336729 5.362992 3.722422 5.804628 16 C 6.366360 5.836599 6.915234 4.679642 7.036877 17 C 5.751196 5.168941 6.020408 4.346614 6.165352 18 C 6.547831 5.860105 6.765072 4.785556 6.775475 19 H 5.551917 5.495061 6.797179 4.508740 7.230428 20 H 4.182305 4.123850 5.044256 3.856693 5.622253 21 H 7.236151 6.649309 7.710948 5.406181 7.739350 22 H 6.248650 5.575495 6.228637 4.882545 6.273554 23 H 7.517259 6.683940 7.467682 5.566780 7.309736 24 H 2.394268 3.763735 4.014326 5.043394 5.379750 25 H 2.555356 2.988645 2.705696 4.362191 3.951714 26 C 2.804353 3.915742 4.295747 4.961170 5.527853 27 C 2.758246 3.458695 3.377174 4.742030 4.600477 28 H 5.746146 3.898242 3.388936 3.390091 2.147438 29 H 2.983966 2.160841 1.077991 3.380765 2.115421 30 H 2.967298 2.147628 3.372380 1.076553 3.840452 31 H 3.687680 4.518475 4.812040 5.435010 5.896497 32 H 3.348760 4.752417 5.167281 5.825902 6.460143 33 H 3.045600 3.134571 2.796542 4.335646 3.836984 34 H 2.377082 3.041015 3.932404 3.521039 4.967363 35 H 2.424074 3.924347 4.918710 4.544155 6.152790 36 H 4.974423 3.401513 2.138076 3.846542 1.082485 37 H 4.974281 3.399168 3.844976 2.135812 3.377095 38 H 3.760071 4.461238 4.181001 5.778472 5.318912 39 O 3.466048 4.590531 5.776612 4.749118 6.833742 40 H 4.419037 5.469528 6.640798 5.529253 7.644186 41 O 4.372951 5.213653 6.606179 4.865769 7.498847 42 H 4.366760 5.394924 6.764580 5.190154 7.735136 6 7 8 9 10 6 C 0.000000 7 C 1.385485 0.000000 8 O 4.092639 5.076097 0.000000 9 Si 4.929627 6.060645 1.605977 0.000000 10 H 4.848968 5.398968 2.176998 2.887471 0.000000 11 C 5.150937 5.699940 2.493239 3.945042 2.965292 12 C 5.262010 5.318886 3.663424 4.943855 2.359612 13 C 4.394786 5.621488 2.889728 1.859599 4.008339 14 C 4.658491 5.993466 3.774960 2.854574 5.268434 15 C 4.326315 5.356717 3.626762 2.829135 4.064079 16 C 4.851721 6.114479 4.972851 4.150521 6.295481 17 C 4.535900 5.492986 4.861751 4.133188 5.326114 18 C 4.792155 5.873373 5.424580 4.658551 6.319810 19 H 5.136009 6.512981 3.850440 2.979695 5.637208 20 H 4.578442 5.421857 3.585641 2.939647 3.418728 21 H 5.441894 6.706712 5.781459 4.999817 7.269122 22 H 4.929483 5.664887 5.607979 4.972486 5.722282 23 H 5.344801 6.308903 6.463111 5.741017 7.305175 24 H 6.185236 6.334364 3.957354 5.026223 2.374157 25 H 5.226076 5.068922 4.303546 5.477171 2.738536 26 C 6.063076 6.312290 3.943321 5.383702 3.804633 27 C 5.681265 5.631589 4.370678 5.844117 3.664789 28 H 2.147914 1.082671 6.101663 7.009674 6.454760 29 H 3.839672 3.365443 4.489183 5.822341 3.698715 30 H 2.127426 3.372816 2.171923 2.902329 3.586236 31 H 6.420109 6.628966 4.638512 6.114051 4.812707 32 H 7.001090 7.282885 4.417936 5.676426 4.026426 33 H 5.073216 4.876799 4.569956 6.126469 4.151603 34 H 4.652834 5.280189 2.571762 4.067784 3.644874 35 H 5.859977 6.562056 2.485781 3.618986 3.145127 36 H 3.375826 2.146205 6.032092 7.227726 5.686954 37 H 1.082705 2.147106 4.590892 5.182911 5.618378 38 H 6.651106 6.464834 5.402401 6.825449 4.481986 39 O 5.986108 6.929316 2.603940 1.646333 2.528997 40 H 6.696245 7.673543 3.489991 2.254650 3.413268 41 O 6.020739 7.254809 2.672968 1.640692 4.287809 42 H 6.403816 7.587513 2.806519 2.246438 4.436760 11 12 13 14 15 11 C 0.000000 12 C 2.615139 0.000000 13 C 5.378805 6.059737 0.000000 14 C 6.158894 7.166282 1.397108 0.000000 15 C 6.015432 6.107223 1.397816 2.397043 0.000000 16 C 7.332034 8.135217 2.424898 1.388990 2.771327 17 C 7.212297 7.217858 2.426447 2.774632 1.387706 18 C 7.797637 8.157725 2.802355 2.405104 2.402529 19 H 6.058870 7.440567 2.147686 1.083959 3.381718 20 H 5.792761 5.495250 2.151846 3.384377 1.085348 21 H 8.049876 9.035981 3.403723 2.146817 3.854307 22 H 7.851683 7.517578 3.404629 3.857480 2.145440 23 H 8.792897 9.070138 3.885294 3.387343 3.384414 24 H 2.921997 1.097535 6.331029 7.516088 6.403006 25 H 3.633291 1.089438 6.345226 7.497961 6.153273 26 C 1.526896 2.415755 6.812480 7.646994 7.315457 27 C 2.483688 1.518525 7.032121 7.977433 7.252594 28 H 6.743286 6.343604 6.392411 6.624859 6.056967 29 H 3.998027 2.405144 6.299543 7.218332 6.092448 30 H 3.869991 4.656700 2.737868 3.156806 3.214342 31 H 2.174697 3.383726 7.498232 8.193845 8.089971 32 H 2.152792 2.771765 7.264634 8.173071 7.775245 33 H 2.862635 2.164742 7.103097 7.936776 7.297743 34 H 1.091411 3.389913 5.290119 5.852860 6.034210 35 H 1.088162 3.333724 5.276953 6.039707 6.062054 36 H 5.966210 4.815350 7.142371 7.778133 6.757239 37 H 5.899809 6.258557 4.340694 4.289896 4.335971 38 H 3.431851 2.193884 8.053055 9.038458 8.217329 39 O 4.449626 4.817869 2.873696 4.104422 3.262739 40 H 5.380019 5.714495 3.097798 4.238634 3.405107 41 O 4.525547 6.127113 2.782648 3.112337 4.057984 42 H 4.132744 6.017873 3.651367 3.966799 4.905002 16 17 18 19 20 16 C 0.000000 17 C 2.403758 0.000000 18 C 1.388480 1.388614 0.000000 19 H 2.143081 3.858569 3.384976 0.000000 20 H 3.856614 2.138853 3.381581 4.283850 0.000000 21 H 1.082982 3.385379 2.145448 2.467195 4.939595 22 H 3.386182 1.082853 2.146954 4.941420 2.459860 23 H 2.146874 2.145875 1.082940 4.279334 4.274399 24 H 8.565608 7.605270 8.604819 7.762961 5.705609 25 H 8.333513 7.145241 8.176644 7.907909 5.447885 26 C 8.781549 8.494286 9.162603 7.578851 6.966107 27 C 8.972390 8.333655 9.132543 8.104423 6.774200 28 H 6.547455 5.973764 6.224807 7.165258 6.192389 29 H 7.857168 6.836029 7.683485 7.648208 5.623871 30 H 3.900726 3.949748 4.246263 3.463234 3.550716 31 H 9.311359 9.220623 9.779597 8.029087 7.834610 32 H 9.375061 9.029734 9.760260 8.084128 7.347419 33 H 8.827072 8.256904 8.972195 8.079469 6.913405 34 H 6.969159 7.123526 7.537516 5.664676 5.991262 35 H 7.317798 7.336609 7.888612 5.828786 5.869198 36 H 8.036523 7.052758 7.693261 8.305728 6.506976 37 H 4.248224 4.298253 4.251227 4.753559 4.819185 38 H 10.032903 9.298743 10.150804 9.173780 7.665986 39 O 5.255441 4.625707 5.468526 4.392613 2.873453 40 H 5.306891 4.665374 5.484085 4.549372 3.061542 41 O 4.488804 5.190972 5.365845 2.674836 4.394265 42 H 5.345366 6.075874 6.259199 3.417913 5.156811 21 22 23 24 25 21 H 0.000000 22 H 4.281131 0.000000 23 H 2.472637 2.473279 0.000000 24 H 9.497126 7.904958 9.558320 0.000000 25 H 9.272195 7.291491 9.018079 1.745156 0.000000 26 C 9.513919 9.034090 10.131785 2.652823 3.426788 27 C 9.777025 8.708648 10.035557 2.137878 2.222470 28 H 7.034620 6.054028 6.489658 7.370198 6.028975 29 H 8.691698 6.983626 8.408375 3.449514 1.947490 30 H 4.615689 4.686313 5.128312 5.334544 4.969385 31 H 9.959175 9.804187 10.726698 3.708044 4.313916 32 H 10.138370 9.560635 10.764526 2.557503 3.787892 33 H 9.578129 8.621334 9.813108 3.057375 2.577530 34 H 7.582654 7.830729 8.494061 3.899952 4.297533 35 H 8.017807 8.045528 8.928414 3.323736 4.376305 36 H 8.728231 7.049190 8.156357 5.859211 4.281942 37 H 4.684401 4.761972 4.687077 7.140132 6.265131 38 H 10.853140 9.614810 11.044552 2.496753 2.635909 39 O 6.198139 5.226951 6.517593 4.590776 5.253068 40 H 6.228848 5.234380 6.496270 5.421288 6.095747 41 O 5.074453 6.151455 6.413799 6.131063 6.821628 42 H 5.873454 7.023962 7.305794 5.969658 6.829167 26 27 28 29 30 26 C 0.000000 27 C 1.534613 0.000000 28 H 7.315374 6.598792 0.000000 29 H 3.965854 2.751304 4.254827 0.000000 30 H 5.157597 5.225913 4.266186 4.286622 0.000000 31 H 1.090168 2.188312 7.566123 4.528080 5.636909 32 H 1.092046 2.147751 8.306208 4.742120 5.938298 33 H 2.163691 1.093811 5.778284 2.248062 4.963896 34 H 2.195923 3.076784 6.268385 4.179766 3.438905 35 H 2.198832 3.369991 7.611598 4.979217 4.270735 36 H 6.073571 4.966423 2.479109 2.418893 4.922885 37 H 6.928322 6.675469 2.482588 4.922361 2.434421 38 H 2.178278 1.091142 7.378773 3.366498 6.302580 39 O 5.647184 5.969811 7.910412 6.086478 4.181292 40 H 6.568352 6.901032 8.614761 6.964736 4.906315 41 O 5.994371 6.789532 8.163473 7.156578 3.902331 42 H 5.539682 6.513221 8.529251 7.234068 4.286074 31 32 33 34 35 31 H 0.000000 32 H 1.756575 0.000000 33 H 2.441561 3.040412 0.000000 34 H 2.391105 3.018241 3.085698 0.000000 35 H 2.786680 2.357546 3.900149 1.744776 0.000000 36 H 6.388398 6.982763 4.143509 5.791552 6.972942 37 H 7.237316 7.860980 6.074612 5.304442 6.505373 38 H 2.622581 2.407361 1.759783 4.066608 4.198310 39 O 6.554013 5.686216 6.475387 4.932923 4.037481 40 H 7.473969 6.546480 7.425543 5.849290 4.897094 41 O 6.554458 6.199779 7.095061 4.497915 3.908942 42 H 6.020650 5.675035 6.871265 4.117472 3.371713 36 37 38 39 40 36 H 0.000000 37 H 4.279364 0.000000 38 H 5.503218 7.670504 0.000000 39 O 7.762161 6.383210 6.801392 0.000000 40 H 8.570087 7.003373 7.702901 0.959804 0.000000 41 O 8.549375 6.106456 7.757966 2.723020 2.996805 42 H 8.763404 6.563363 7.441755 3.169781 3.541423 41 42 41 O 0.000000 42 H 0.959759 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3767065 0.2113599 0.1542293 Leave Link 202 at Sat Mar 3 11:26:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5473953762 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031611426 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5442342336 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 389.601 Ang**2 GePol: Cavity volume = 490.252 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151333534 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5291008802 Hartrees. Leave Link 301 at Sat Mar 3 11:26:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96396. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 11:26:44 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:26:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000017 0.000017 Rot= 1.000000 0.000080 -0.000034 0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46025326803 Leave Link 401 at Sat Mar 3 11:26:52 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2468 699. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-12 for 1566 1527. E= -1479.00418598146 DIIS: error= 3.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00418598146 IErMin= 1 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 4.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.91D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00424296679 Delta-E= -0.000056985329 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00424296679 IErMin= 2 ErrMin= 7.21D-05 ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.60D-04 DE=-5.70D-05 OVMax= 4.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.12D+00 E= -1479.00424663992 Delta-E= -0.000003673125 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00424663992 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.379D-01 0.981D+00 Coeff: -0.188D-01 0.379D-01 0.981D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=6.07D-05 DE=-3.67D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00424679744 Delta-E= -0.000000157522 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00424679744 IErMin= 4 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.117D+00 0.556D+00 0.559D+00 Coeff: 0.219D-02-0.117D+00 0.556D+00 0.559D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=3.55D-05 DE=-1.58D-07 OVMax= 5.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.14D+00 1.16D+00 6.69D-01 E= -1479.00424688190 Delta-E= -0.000000084457 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00424688190 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.494D-01 0.108D+00 0.205D+00 0.734D+00 Coeff: 0.269D-02-0.494D-01 0.108D+00 0.205D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.24D-06 DE=-8.45D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.20D-01 8.02D-01 E= -1479.00424688543 Delta-E= -0.000000003529 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00424688543 IErMin= 6 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.618D-02-0.926D-02 0.204D-01 0.224D+00 0.770D+00 Coeff: 0.664D-03-0.618D-02-0.926D-02 0.204D-01 0.224D+00 0.770D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.96D-06 DE=-3.53D-09 OVMax= 3.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.14D+00 1.18D+00 7.26D-01 8.81D-01 CP: 9.64D-01 E= -1479.00424688559 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00424688559 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-04 0.375D-02-0.183D-01-0.168D-01 0.845D-02 0.332D+00 Coeff-Com: 0.691D+00 Coeff: -0.480D-04 0.375D-02-0.183D-01-0.168D-01 0.845D-02 0.332D+00 Coeff: 0.691D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=6.80D-07 DE=-1.61D-10 OVMax= 1.39D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00424689 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473735664722D+03 PE=-7.572490351018D+03 EE= 2.573221338530D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Sat Mar 3 11:41:07 2018, MaxMem= 3087007744 cpu: 10196.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 11:41:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56363482D+02 Leave Link 801 at Sat Mar 3 11:41:07 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 11:41:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 11:41:08 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 11:41:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 11:41:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96396. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 11:41:30 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 11:41:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 11:46:14 2018, MaxMem= 3087007744 cpu: 3406.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48362842D-01-1.70576755D-01 1.00142816D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000047035 -0.000020825 -0.000053266 2 6 -0.000008420 -0.000002828 -0.000005428 3 6 -0.000026971 0.000194755 -0.000024520 4 6 0.000050337 -0.000204888 -0.000057080 5 6 -0.000026196 0.000175492 0.000003024 6 6 0.000057468 -0.000236187 -0.000032957 7 6 0.000035489 -0.000033932 -0.000052623 8 8 -0.000015264 -0.000044393 -0.000023092 9 14 -0.000014100 -0.000032843 0.000042560 10 1 -0.000003207 -0.000001076 -0.000002482 11 6 0.000012148 -0.000037790 0.000029579 12 6 -0.000029630 0.000014604 -0.000047972 13 6 0.000015612 0.000001052 0.000027691 14 6 -0.000060006 0.000090191 -0.000022438 15 6 0.000090589 -0.000044492 0.000043014 16 6 -0.000081707 0.000131784 -0.000034934 17 6 0.000069453 -0.000004844 0.000030181 18 6 -0.000009493 0.000087598 -0.000021922 19 1 -0.000007437 0.000013412 -0.000002847 20 1 0.000008613 -0.000012554 0.000008364 21 1 -0.000007647 0.000020316 -0.000008106 22 1 0.000008542 -0.000005518 0.000003248 23 1 -0.000001878 0.000010249 -0.000002784 24 1 -0.000004056 -0.000004233 -0.000006750 25 1 -0.000003604 0.000005465 -0.000009409 26 6 0.000027052 -0.000052818 0.000086613 27 6 0.000001663 0.000025266 0.000045516 28 1 0.000004561 -0.000004361 -0.000003514 29 1 -0.000023952 0.000027231 0.000009537 30 1 0.000016911 -0.000025859 -0.000004554 31 1 0.000002615 -0.000002698 0.000013949 32 1 0.000004141 -0.000010311 0.000005675 33 1 -0.000000241 0.000007567 0.000006349 34 1 -0.000001301 -0.000002000 0.000003452 35 1 0.000003488 -0.000005140 0.000000346 36 1 -0.000018344 0.000027007 -0.000002375 37 1 0.000028645 -0.000031351 -0.000014822 38 1 0.000000812 0.000001689 0.000004340 39 8 -0.000003359 -0.000021784 0.000016464 40 1 0.000002017 -0.000000347 0.000004790 41 8 -0.000041542 0.000006222 0.000046841 42 1 -0.000004768 0.000003173 0.000002343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236187 RMS 0.000048125 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 11:46:15 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 300 Point Number: 164 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452441 -0.262929 -1.157613 2 6 1.621446 -0.440804 0.673936 3 6 2.868258 -0.344707 1.299152 4 6 0.511577 -0.688645 1.486748 5 6 2.998878 -0.478471 2.674038 6 6 0.639729 -0.812736 2.862937 7 6 1.883367 -0.707912 3.464555 8 8 -0.322098 -0.496907 -1.102518 9 14 -1.653703 0.369569 -1.337484 10 1 1.144299 1.036114 -1.591235 11 6 1.507997 -1.861639 -2.104765 12 6 3.268948 0.010057 -1.620249 13 6 -2.414850 0.965487 0.251115 14 6 -3.439958 0.260221 0.886461 15 6 -1.892623 2.090931 0.894966 16 6 -3.923311 0.661596 2.125234 17 6 -2.372827 2.498445 2.131520 18 6 -3.388425 1.780679 2.749276 19 1 -3.864245 -0.612111 0.402743 20 1 -1.092521 2.654143 0.425277 21 1 -4.718254 0.103354 2.604068 22 1 -1.953605 3.372099 2.614793 23 1 -3.763157 2.094952 3.715489 24 1 3.205522 0.460411 -2.619119 25 1 3.801144 0.731560 -1.001318 26 6 2.922390 -2.177049 -2.585823 27 6 3.913900 -1.358774 -1.747748 28 1 1.984004 -0.804875 4.538168 29 1 3.764036 -0.165583 0.726824 30 1 -0.465569 -0.785331 1.045383 31 1 3.130218 -3.245822 -2.531074 32 1 3.025177 -1.881055 -3.631953 33 1 4.037861 -1.824240 -0.765710 34 1 1.121359 -2.603887 -1.404225 35 1 0.781778 -1.794955 -2.912389 36 1 3.979917 -0.399426 3.124690 37 1 -0.244929 -0.991470 3.461005 38 1 4.896827 -1.332517 -2.220778 39 8 -1.212933 1.655406 -2.266332 40 1 -1.898964 2.282906 -2.504719 41 8 -2.818235 -0.534201 -2.057855 42 1 -2.528970 -1.197169 -2.688677 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.27852 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. Point Number165 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 11:46:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451948 -0.263152 -1.158237 2 6 0 1.621446 -0.440772 0.673233 3 6 0 2.867644 -0.339079 1.298754 4 6 0 0.512551 -0.694666 1.485533 5 6 0 2.998623 -0.473212 2.673570 6 6 0 0.641096 -0.819554 2.861615 7 6 0 1.884079 -0.709006 3.463585 8 8 0 -0.322415 -0.497848 -1.103057 9 14 0 -1.653876 0.369184 -1.336953 10 1 0 1.143187 1.035711 -1.592047 11 6 0 1.508336 -1.862704 -2.103900 12 6 0 3.268071 0.010477 -1.621643 13 6 0 -2.414250 0.965545 0.251820 14 6 0 -3.441815 0.262781 0.885937 15 6 0 -1.889977 2.089678 0.896320 16 6 0 -3.925654 0.665353 2.124138 17 6 0 -2.370652 2.498375 2.132287 18 6 0 -3.388798 1.783144 2.748793 19 1 0 -3.867715 -0.608436 0.401636 20 1 0 -1.087998 2.650980 0.427536 21 1 0 -4.722563 0.109095 2.602010 22 1 0 -1.949887 3.371015 2.616049 23 1 0 -3.763965 2.098386 3.714522 24 1 0 3.204005 0.458816 -2.621398 25 1 0 3.799829 0.733709 -1.004369 26 6 0 2.923227 -2.178555 -2.583330 27 6 0 3.913970 -1.358106 -1.746407 28 1 0 1.984943 -0.806424 4.537137 29 1 0 3.762636 -0.155261 0.726679 30 1 0 -0.464042 -0.795417 1.043736 31 1 0 3.131442 -3.247122 -2.526191 32 1 0 3.026596 -1.884745 -3.630015 33 1 0 4.037902 -1.821489 -0.763373 34 1 0 1.120933 -2.604321 -1.403136 35 1 0 0.782920 -1.796660 -2.912309 36 1 0 3.979131 -0.389566 3.124549 37 1 0 -0.242716 -1.003220 3.459434 38 1 0 4.897027 -1.332140 -2.219175 39 8 0 -1.213024 1.654900 -2.265961 40 1 0 -1.898764 2.283175 -2.503145 41 8 0 -2.819150 -0.534063 -2.056779 42 1 0 -2.530528 -1.196605 -2.688341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847854 0.000000 3 C 2.836682 1.398080 0.000000 4 C 2.838695 1.397834 2.389099 0.000000 5 C 4.137521 2.428789 1.387540 2.764241 0.000000 6 C 4.138391 2.427669 2.762410 1.387704 2.390240 7 C 4.663343 2.815491 2.406396 2.407070 1.386337 8 O 1.790669 2.633830 3.996296 2.727032 5.029196 9 Si 3.174576 3.927418 5.281357 3.713706 6.199974 10 H 1.403770 2.745948 3.636006 3.586559 4.890295 11 C 1.859039 3.122043 3.968275 3.903835 5.193830 12 C 1.894181 2.860325 2.968375 4.212441 4.330753 13 C 4.294816 4.294433 5.540444 3.583924 6.101974 14 C 5.329557 5.116331 6.351530 4.112570 6.724326 15 C 4.574438 4.333940 5.356844 3.724498 5.798744 16 C 6.368258 5.839431 6.916577 4.685630 7.038736 17 C 5.750292 5.167617 6.015453 4.350479 6.160554 18 C 6.548667 5.861424 6.763839 4.791231 6.774654 19 H 5.554389 5.498432 6.800179 4.513202 7.233710 20 H 4.178297 4.118299 5.034539 3.856742 5.612995 21 H 7.238965 6.653494 7.714310 5.412852 7.743443 22 H 6.246991 5.573031 6.221630 4.885840 6.266509 23 H 7.518404 6.685762 7.466955 5.572982 7.309534 24 H 2.394113 3.764087 4.014644 5.043939 5.380293 25 H 2.555376 2.989834 2.706329 4.364179 3.952952 26 C 2.804340 3.914043 4.296200 4.956706 5.527104 27 C 2.757973 3.457141 3.377309 4.738695 4.599684 28 H 5.746000 3.898151 3.388908 3.390091 2.147431 29 H 2.983928 2.160803 1.077993 3.380809 2.115466 30 H 2.966987 2.147627 3.372448 1.076600 3.840602 31 H 3.687285 4.515750 4.812121 5.428402 5.894891 32 H 3.349442 4.751573 5.167892 5.822846 6.459752 33 H 3.044912 3.132008 2.796320 4.330751 3.835431 34 H 2.377103 3.040191 3.934784 3.515866 4.968589 35 H 2.424049 3.923986 4.919722 4.541861 6.153283 36 H 4.974424 3.401507 2.138102 3.846640 1.082485 37 H 4.974181 3.399171 3.844992 2.135865 3.377095 38 H 3.759906 4.459820 4.180956 5.775367 5.317956 39 O 3.465264 4.589654 5.773647 4.750976 6.831237 40 H 4.418125 5.468194 6.636965 5.530961 7.640710 41 O 4.372992 5.213498 6.605850 4.865593 7.498426 42 H 4.367227 5.395401 6.765541 5.189749 7.735948 6 7 8 9 10 6 C 0.000000 7 C 1.385496 0.000000 8 O 4.092734 5.076163 0.000000 9 Si 4.930311 6.060098 1.606001 0.000000 10 H 4.850692 5.399295 2.176903 2.886675 0.000000 11 C 5.147486 5.698166 2.493225 3.945772 2.965829 12 C 5.262087 5.319083 3.663185 4.943206 2.359474 13 C 4.396902 5.620960 2.890152 1.859573 4.007508 14 C 4.663144 5.996148 3.776944 2.854695 5.268782 15 C 4.328088 5.354156 3.626299 2.829019 4.062376 16 C 4.858397 6.118495 4.975053 4.150643 6.296058 17 C 4.539956 5.492030 4.862106 4.133140 5.325140 18 C 4.798626 5.875796 5.426083 4.658600 6.319845 19 H 5.140568 6.516808 3.852983 2.979851 5.638007 20 H 4.578112 5.416673 3.583846 2.939427 3.415552 21 H 5.449643 6.712624 5.784220 4.999992 7.270196 22 H 4.932988 5.662525 5.607898 4.972408 5.720911 23 H 5.352232 6.312276 6.464810 5.741082 7.305416 24 H 6.185966 6.335064 3.956792 5.025619 2.374730 25 H 5.228389 5.070911 4.303414 5.475983 2.737576 26 C 6.058254 6.309088 3.943372 5.384636 3.805614 27 C 5.677641 5.629014 4.370458 5.843979 3.664891 28 H 2.147899 1.082671 6.101714 7.009136 6.455147 29 H 3.839695 3.365452 4.489203 5.819985 3.695460 30 H 2.127580 3.372953 2.171940 2.905113 3.589368 31 H 6.412750 6.623848 4.638205 6.114836 4.813361 32 H 6.997607 7.280581 4.418696 5.678481 4.028598 33 H 5.067810 4.872755 4.569440 6.125715 4.150864 34 H 4.647982 5.278218 2.571095 4.067637 3.644999 35 H 5.857734 6.561064 2.486377 3.620857 3.145666 36 H 3.375871 2.146212 6.032220 7.225750 5.685093 37 H 1.082702 2.147053 4.591087 5.184611 5.620982 38 H 6.647566 6.462192 5.402254 6.825479 4.482336 39 O 5.987714 6.928766 2.603815 1.646351 2.527703 40 H 6.697647 7.672348 3.489872 2.254626 3.411704 41 O 6.020416 7.254336 2.672935 1.640692 4.287223 42 H 6.403388 7.587668 2.806626 2.246433 4.436358 11 12 13 14 15 11 C 0.000000 12 C 2.614966 0.000000 13 C 5.379135 6.058943 0.000000 14 C 6.161234 7.167579 1.397094 0.000000 15 C 6.014248 6.104808 1.397826 2.397052 0.000000 16 C 7.334550 8.136917 2.424878 1.388995 2.771321 17 C 7.211854 7.216428 2.426443 2.774645 1.387694 18 C 7.798895 8.158246 2.802336 2.405109 2.402516 19 H 6.062411 7.442859 2.147654 1.083954 3.381711 20 H 5.789859 5.490604 2.151863 3.384388 1.085352 21 H 8.053427 9.038762 3.403705 2.146822 3.854300 22 H 7.850417 7.515207 3.404630 3.857494 2.145433 23 H 8.794398 9.071029 3.885276 3.387347 3.384401 24 H 2.921053 1.097553 6.330635 7.517097 6.401774 25 H 3.633355 1.089430 6.344016 7.499096 6.150217 26 C 1.526936 2.415703 6.812643 7.649163 7.313872 27 C 2.483847 1.518476 7.031261 7.978977 7.249622 28 H 6.741384 6.343841 6.391926 6.627530 6.054582 29 H 4.001176 2.405552 6.295683 7.218327 6.084453 30 H 3.864840 4.656434 2.744345 3.164146 3.221614 31 H 2.174722 3.383611 7.497907 8.195715 8.087624 32 H 2.152818 2.771954 7.266057 8.175942 7.775373 33 H 2.863113 2.164571 7.101298 7.937920 7.293254 34 H 1.091396 3.390445 5.289644 5.854809 6.032139 35 H 1.088170 3.332797 5.278578 6.042877 6.062480 36 H 5.967549 4.815806 7.138923 7.778649 6.749673 37 H 5.895387 6.258639 4.345157 4.296496 4.341548 38 H 3.431911 2.193892 8.052326 9.040010 8.214535 39 O 4.450349 4.816585 2.873564 4.103652 3.263023 40 H 5.381082 5.713002 3.097048 4.236612 3.404979 41 O 4.527102 6.127001 2.782516 3.111631 4.058099 42 H 4.134934 6.018193 3.651432 3.966827 4.905074 16 17 18 19 20 16 C 0.000000 17 C 2.403761 0.000000 18 C 1.388476 1.388616 0.000000 19 H 2.143107 3.858577 3.384991 0.000000 20 H 3.856613 2.138847 3.381576 4.283840 0.000000 21 H 1.082981 3.385378 2.145441 2.467238 4.939593 22 H 3.386184 1.082853 2.146956 4.941429 2.459856 23 H 2.146870 2.145875 1.082941 4.279353 4.274393 24 H 8.567077 7.604875 8.605687 7.764469 5.702883 25 H 8.335185 7.143353 8.177035 7.910084 5.442162 26 C 8.783806 8.493284 9.163420 7.582361 6.962733 27 C 8.974141 8.331457 9.132617 8.107448 6.768935 28 H 6.551629 5.972956 6.227449 7.169042 6.187522 29 H 7.857233 6.828964 7.680454 7.650704 5.611873 30 H 3.909460 3.958430 4.255631 3.468752 3.556216 31 H 9.313196 9.218741 9.779702 8.032623 7.830439 32 H 9.378009 9.030290 9.762165 8.087935 7.346182 33 H 8.828382 8.253220 8.971319 8.082544 6.906236 34 H 6.971403 7.122351 7.538304 5.668100 5.987397 35 H 7.321064 7.337594 7.890900 5.832882 5.868254 36 H 8.037369 7.045887 7.690789 8.308739 6.495736 37 H 4.258072 4.307041 4.262237 4.758844 4.822871 38 H 10.034643 9.296625 10.150892 9.176770 7.660996 39 O 5.254572 4.625595 5.467924 4.391599 2.874497 40 H 5.304468 4.664356 5.482070 4.547080 3.062926 41 O 4.488097 5.190867 5.365395 2.673728 4.394680 42 H 5.345392 6.075927 6.259230 3.417890 5.156888 21 22 23 24 25 21 H 0.000000 22 H 4.281128 0.000000 23 H 2.472625 2.473279 0.000000 24 H 9.499304 7.904072 9.559534 0.000000 25 H 9.275089 7.288487 9.018939 1.745095 0.000000 26 C 9.517311 9.032083 10.132804 2.652548 3.426781 27 C 9.780138 8.705195 10.035924 2.137958 2.222462 28 H 7.040846 6.051815 6.493424 7.370995 6.031095 29 H 8.693984 6.974042 8.405704 3.449461 1.946324 30 H 4.623999 4.694578 5.137771 5.334873 4.971272 31 H 9.962330 9.801136 10.726957 3.707871 4.313895 32 H 10.142139 9.560424 10.766581 2.557549 3.787902 33 H 9.581164 8.616043 9.812548 3.057357 2.577556 34 H 7.586189 7.828692 8.495181 3.899507 4.298597 35 H 8.021843 8.045859 8.930870 3.321664 4.375470 36 H 8.731619 7.039445 8.154355 5.859734 4.282740 37 H 4.694832 4.770709 4.699386 7.141005 6.267745 38 H 10.856220 9.611415 11.044912 2.497125 2.635779 39 O 6.197057 5.227049 6.516913 4.589891 5.250610 40 H 6.226001 5.233752 6.494037 5.420380 6.092712 41 O 5.073554 6.151470 6.413297 6.130498 6.820975 42 H 5.873473 7.024020 7.305819 5.969068 6.829003 26 27 28 29 30 26 C 0.000000 27 C 1.534649 0.000000 28 H 7.311920 6.596091 0.000000 29 H 3.969192 2.754249 4.254856 0.000000 30 H 5.151919 5.221925 4.266321 4.286622 0.000000 31 H 1.090162 2.188332 7.560560 4.532016 5.628742 32 H 1.092043 2.147734 8.303625 4.744855 5.934234 33 H 2.163849 1.093819 5.774115 2.252185 4.958423 34 H 2.195997 3.077652 6.266242 4.184806 3.430956 35 H 2.198860 3.369737 7.610497 4.981478 4.267047 36 H 6.074150 4.966742 2.479105 2.418998 4.923036 37 H 6.922399 6.671189 2.482466 4.922381 2.434701 38 H 2.178282 1.091140 7.375932 3.368968 6.298867 39 O 5.648423 5.969440 7.909946 6.081922 4.185585 40 H 6.570012 6.900685 8.613616 6.959108 4.910857 41 O 5.996375 6.790456 8.162917 7.156189 3.902311 42 H 5.542445 6.514973 8.529317 7.235376 4.284824 31 32 33 34 35 31 H 0.000000 32 H 1.756556 0.000000 33 H 2.441645 3.040457 0.000000 34 H 2.390940 3.018001 3.087205 0.000000 35 H 2.787199 2.357316 3.900442 1.744755 0.000000 36 H 6.388668 6.983339 4.143645 5.794339 6.974190 37 H 7.228261 7.856575 6.068390 5.297891 6.502352 38 H 2.622729 2.407146 1.759807 4.067340 4.197867 39 O 6.555297 5.688946 6.474201 4.932827 4.039162 40 H 7.475806 6.549852 7.424222 5.849462 4.899378 41 O 6.556720 6.202593 7.095741 4.498608 3.911649 42 H 6.024020 5.678196 6.873155 4.119051 3.374784 36 37 38 39 40 36 H 0.000000 37 H 4.279335 0.000000 38 H 5.503306 7.666274 0.000000 39 O 7.758602 6.386489 6.801274 0.000000 40 H 8.565287 7.006800 7.702851 0.959804 0.000000 41 O 8.548899 6.106286 7.759040 2.723042 2.997197 42 H 8.764512 6.562516 7.443592 3.169433 3.541510 41 42 41 O 0.000000 42 H 0.959758 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3767561 0.2113182 0.1542453 Leave Link 202 at Sat Mar 3 11:46:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5357450884 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031620957 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5325829927 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3477 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.95% GePol: Cavity surface area = 389.626 Ang**2 GePol: Cavity volume = 490.256 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151367783 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5174462144 Hartrees. Leave Link 301 at Sat Mar 3 11:46:16 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44573 LenP2D= 96395. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.12D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 11:46:19 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 11:46:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000016 0.000018 Rot= 1.000000 0.000079 -0.000033 0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46028673673 Leave Link 401 at Sat Mar 3 11:46:27 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 285. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1952 311. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2704. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-12 for 1607 1528. E= -1479.00420480801 DIIS: error= 3.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00420480801 IErMin= 1 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.92D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00426201970 Delta-E= -0.000057211686 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00426201970 IErMin= 2 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.61D-04 DE=-5.72D-05 OVMax= 4.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.00426571083 Delta-E= -0.000003691137 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00426571083 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-01 0.359D-01 0.983D+00 Coeff: -0.186D-01 0.359D-01 0.983D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=6.03D-05 DE=-3.69D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00426586908 Delta-E= -0.000000158249 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00426586908 IErMin= 4 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.117D+00 0.556D+00 0.559D+00 Coeff: 0.221D-02-0.117D+00 0.556D+00 0.559D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=3.52D-05 DE=-1.58D-07 OVMax= 5.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.69D-01 E= -1479.00426595308 Delta-E= -0.000000084003 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00426595308 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.493D-01 0.108D+00 0.205D+00 0.734D+00 Coeff: 0.269D-02-0.493D-01 0.108D+00 0.205D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.24D-06 DE=-8.40D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.93D-08 CP: 1.00D+00 1.13D+00 1.18D+00 7.20D-01 8.01D-01 E= -1479.00426595653 Delta-E= -0.000000003445 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00426595653 IErMin= 6 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-03-0.622D-02-0.915D-02 0.208D-01 0.225D+00 0.769D+00 Coeff: 0.667D-03-0.622D-02-0.915D-02 0.208D-01 0.225D+00 0.769D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.03D-06 DE=-3.44D-09 OVMax= 3.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.26D-01 8.79D-01 CP: 9.63D-01 E= -1479.00426595673 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00426595673 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.376D-02-0.183D-01-0.168D-01 0.858D-02 0.332D+00 Coeff-Com: 0.691D+00 Coeff: -0.483D-04 0.376D-02-0.183D-01-0.168D-01 0.858D-02 0.332D+00 Coeff: 0.691D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=6.89D-07 DE=-2.03D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00426596 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473735594162D+03 PE=-7.572467731893D+03 EE= 2.573210425560D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Sat Mar 3 12:00:39 2018, MaxMem= 3087007744 cpu: 10158.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:00:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55221408D+02 Leave Link 801 at Sat Mar 3 12:00:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:00:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:00:40 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:00:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:00:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44573 LenP2D= 96395. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 12:01:02 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:01:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:05:46 2018, MaxMem= 3087007744 cpu: 3404.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48299361D-01-1.69878359D-01 1.00900574D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000044229 -0.000020324 -0.000056830 2 6 -0.000009165 -0.000002739 -0.000006326 3 6 -0.000029909 0.000198651 -0.000024000 4 6 0.000051120 -0.000208139 -0.000060108 5 6 -0.000030793 0.000180348 0.000004131 6 6 0.000056420 -0.000239138 -0.000035339 7 6 0.000032237 -0.000032144 -0.000053859 8 8 -0.000013992 -0.000042947 -0.000025995 9 14 -0.000014147 -0.000033106 0.000043610 10 1 -0.000002987 -0.000001077 -0.000002654 11 6 0.000012865 -0.000037256 0.000027699 12 6 -0.000027827 0.000013183 -0.000047688 13 6 0.000017276 0.000000804 0.000028984 14 6 -0.000059677 0.000090909 -0.000021836 15 6 0.000093125 -0.000046092 0.000045246 16 6 -0.000081821 0.000133397 -0.000034874 17 6 0.000071686 -0.000005913 0.000032282 18 6 -0.000008660 0.000088003 -0.000021159 19 1 -0.000007446 0.000013418 -0.000002888 20 1 0.000008954 -0.000012661 0.000008576 21 1 -0.000007790 0.000020470 -0.000008144 22 1 0.000008767 -0.000005681 0.000003457 23 1 -0.000001869 0.000010329 -0.000002685 24 1 -0.000003789 -0.000004329 -0.000006880 25 1 -0.000003420 0.000005788 -0.000009329 26 6 0.000028081 -0.000053868 0.000087469 27 6 0.000002280 0.000023394 0.000047539 28 1 0.000004226 -0.000004141 -0.000003594 29 1 -0.000024252 0.000027478 0.000009891 30 1 0.000017022 -0.000026373 -0.000005102 31 1 0.000002598 -0.000003040 0.000014040 32 1 0.000004418 -0.000010379 0.000005577 33 1 -0.000000371 0.000007328 0.000006686 34 1 -0.000001427 -0.000001931 0.000003171 35 1 0.000003740 -0.000004952 0.000000102 36 1 -0.000019176 0.000027620 -0.000002200 37 1 0.000029592 -0.000031690 -0.000015707 38 1 0.000000871 0.000001430 0.000004658 39 8 -0.000007681 -0.000021287 0.000015842 40 1 0.000001922 -0.000000541 0.000005069 41 8 -0.000041948 0.000004102 0.000050556 42 1 -0.000004825 0.000003099 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239138 RMS 0.000048911 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:05:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 300 Point Number: 165 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451948 -0.263152 -1.158237 2 6 1.621446 -0.440772 0.673233 3 6 2.867644 -0.339079 1.298754 4 6 0.512551 -0.694666 1.485533 5 6 2.998623 -0.473212 2.673570 6 6 0.641096 -0.819554 2.861615 7 6 1.884079 -0.709006 3.463585 8 8 -0.322415 -0.497848 -1.103057 9 14 -1.653876 0.369184 -1.336953 10 1 1.143187 1.035711 -1.592047 11 6 1.508336 -1.862704 -2.103900 12 6 3.268071 0.010477 -1.621643 13 6 -2.414250 0.965545 0.251820 14 6 -3.441815 0.262781 0.885937 15 6 -1.889977 2.089678 0.896320 16 6 -3.925654 0.665353 2.124138 17 6 -2.370652 2.498375 2.132287 18 6 -3.388798 1.783144 2.748793 19 1 -3.867715 -0.608436 0.401636 20 1 -1.087998 2.650980 0.427536 21 1 -4.722563 0.109095 2.602010 22 1 -1.949887 3.371015 2.616049 23 1 -3.763965 2.098386 3.714522 24 1 3.204005 0.458816 -2.621398 25 1 3.799829 0.733709 -1.004369 26 6 2.923227 -2.178555 -2.583330 27 6 3.913970 -1.358106 -1.746407 28 1 1.984943 -0.806424 4.537137 29 1 3.762636 -0.155261 0.726679 30 1 -0.464042 -0.795417 1.043736 31 1 3.131442 -3.247122 -2.526191 32 1 3.026596 -1.884745 -3.630015 33 1 4.037902 -1.821489 -0.763373 34 1 1.120933 -2.604321 -1.403136 35 1 0.782920 -1.796660 -2.912309 36 1 3.979131 -0.389566 3.124549 37 1 -0.242716 -1.003220 3.459434 38 1 4.897027 -1.332140 -2.219175 39 8 -1.213024 1.654900 -2.265961 40 1 -1.898764 2.283175 -2.503145 41 8 -2.819150 -0.534063 -2.056779 42 1 -2.530528 -1.196605 -2.688341 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.39001 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. Point Number166 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:05:46 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451493 -0.263367 -1.158890 2 6 0 1.621432 -0.440741 0.672507 3 6 0 2.866967 -0.333432 1.298377 4 6 0 0.513519 -0.700688 1.484255 5 6 0 2.998257 -0.467899 2.673132 6 6 0 0.642416 -0.826351 2.860236 7 6 0 1.884691 -0.710032 3.462608 8 8 0 -0.322700 -0.498748 -1.103646 9 14 0 -1.654047 0.368803 -1.336417 10 1 0 1.142143 1.035320 -1.592901 11 6 0 1.508689 -1.863737 -2.103097 12 6 0 3.267254 0.010856 -1.623011 13 6 0 -2.413619 0.965589 0.252551 14 6 0 -3.443628 0.265323 0.885434 15 6 0 -1.887308 2.088403 0.897715 16 6 0 -3.927960 0.669088 2.123059 17 6 0 -2.368453 2.498273 2.133096 18 6 0 -3.389144 1.785582 2.748339 19 1 0 -3.871129 -0.604774 0.400543 20 1 0 -1.083458 2.647800 0.429847 21 1 0 -4.726832 0.114817 2.599959 22 1 0 -1.946149 3.369893 2.617359 23 1 0 -3.764752 2.101790 3.713581 24 1 0 3.202592 0.457184 -2.623646 25 1 0 3.798580 0.735791 -1.007381 26 6 0 2.924084 -2.180065 -2.580853 27 6 0 3.914053 -1.357495 -1.745030 28 1 0 1.985746 -0.807877 4.536103 29 1 0 3.761171 -0.144931 0.726589 30 1 0 -0.462488 -0.805511 1.041994 31 1 0 3.132642 -3.248429 -2.521339 32 1 0 3.028087 -1.888420 -3.628077 33 1 0 4.037896 -1.818812 -0.761004 34 1 0 1.120465 -2.604728 -1.402148 35 1 0 0.784110 -1.798280 -2.912315 36 1 0 3.978193 -0.379626 3.124473 37 1 0 -0.240534 -1.014964 3.457778 38 1 0 4.897263 -1.331851 -2.217494 39 8 0 -1.213193 1.654410 -2.265606 40 1 0 -1.898662 2.283452 -2.501538 41 8 0 -2.820061 -0.533966 -2.055646 42 1 0 -2.532077 -1.196085 -2.687942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847797 0.000000 3 C 2.836659 1.398065 0.000000 4 C 2.838531 1.397848 2.389172 0.000000 5 C 4.137476 2.428762 1.387541 2.764334 0.000000 6 C 4.138228 2.427617 2.762426 1.387706 2.390289 7 C 4.663198 2.815402 2.406364 2.407089 1.386337 8 O 1.790591 2.633958 3.996376 2.727137 5.029291 9 Si 3.174197 3.926818 5.279662 3.714613 6.198426 10 H 1.403799 2.746006 3.634280 3.588563 4.889158 11 C 1.859028 3.121155 3.969481 3.900275 5.194184 12 C 1.894095 2.860432 2.968715 4.212416 4.331098 13 C 4.294367 4.293688 5.537670 3.586323 6.099385 14 C 5.331133 5.118466 6.352372 4.117133 6.725427 15 C 4.572530 4.331113 5.350602 3.726531 5.792714 16 C 6.370178 5.842223 6.917816 4.691598 7.040440 17 C 5.749419 5.166266 6.010402 4.354321 6.155598 18 C 6.549534 5.862718 6.762510 4.796898 6.773679 19 H 5.556860 5.501735 6.803063 4.517607 7.236841 20 H 4.174321 4.112712 5.024733 3.856746 5.603598 21 H 7.241800 6.657640 7.717566 5.419514 7.747381 22 H 6.245366 5.570548 6.214532 4.889123 6.259305 23 H 7.519584 6.687568 7.466137 5.579192 7.309181 24 H 2.393962 3.764434 4.014970 5.044466 5.380835 25 H 2.555405 2.991025 2.706965 4.366160 3.954183 26 C 2.804324 3.912352 4.296713 4.952220 5.526425 27 C 2.757695 3.455581 3.377488 4.735326 4.598937 28 H 5.745856 3.898062 3.388882 3.390091 2.147423 29 H 2.983902 2.160767 1.077996 3.380853 2.115508 30 H 2.966670 2.147626 3.372515 1.076649 3.840748 31 H 3.686886 4.513039 4.812278 5.421769 5.893381 32 H 3.350124 4.750734 5.168549 5.819768 6.459412 33 H 3.044208 3.129430 2.796155 4.325809 3.833942 34 H 2.377125 3.039408 3.937244 3.510708 4.969914 35 H 2.424017 3.923642 4.920772 4.539577 6.153826 36 H 4.974427 3.401499 2.138127 3.846734 1.082486 37 H 4.974081 3.399174 3.845005 2.135921 3.377087 38 H 3.759739 4.458392 4.180944 5.772220 5.317035 39 O 3.464569 4.588819 5.770718 4.752839 6.828736 40 H 4.417299 5.466886 6.633148 5.532654 7.637209 41 O 4.373050 5.213287 6.605449 4.865331 7.497901 42 H 4.367699 5.395813 6.766431 5.189249 7.736664 6 7 8 9 10 6 C 0.000000 7 C 1.385507 0.000000 8 O 4.092816 5.076209 0.000000 9 Si 4.930926 6.059471 1.606023 0.000000 10 H 4.852420 5.399612 2.176809 2.885950 0.000000 11 C 5.144053 5.696445 2.493208 3.946509 2.966343 12 C 5.262147 5.319274 3.662950 4.942617 2.359349 13 C 4.398911 5.620288 2.890588 1.859550 4.006744 14 C 4.667693 5.998677 3.778947 2.854809 5.269187 15 C 4.329756 5.351439 3.625850 2.828918 4.060754 16 C 4.864988 6.122359 4.977285 4.150763 6.296700 17 C 4.543918 5.490907 4.862483 4.133104 5.324244 18 C 4.805018 5.878062 5.427618 4.658654 6.319954 19 H 5.145025 6.520490 3.855538 2.979989 5.638849 20 H 4.577681 5.411339 3.582055 2.939233 3.412462 21 H 5.457323 6.718391 5.787015 5.000158 7.271332 22 H 4.936408 5.659997 5.607838 4.972344 5.719621 23 H 5.359603 6.315500 6.466545 5.741150 7.305733 24 H 6.186673 6.335751 3.956247 5.025108 2.375316 25 H 5.230690 5.072886 4.303290 5.474860 2.736643 26 C 6.053429 6.305930 3.943422 5.385594 3.806582 27 C 5.673993 5.626456 4.370229 5.843869 3.664996 28 H 2.147884 1.082672 6.101743 7.008507 6.455520 29 H 3.839715 3.365459 4.489204 5.817603 3.692200 30 H 2.127734 3.373090 2.171961 2.907863 3.592516 31 H 6.405391 6.618796 4.637887 6.115619 4.814000 32 H 6.994113 7.278308 4.419470 5.680593 4.030755 33 H 5.062375 4.868735 4.568891 6.124946 4.150121 34 H 4.643175 5.276340 2.570405 4.067446 3.645107 35 H 5.855516 6.560122 2.486985 3.622749 3.146161 36 H 3.375913 2.146218 6.032318 7.223698 5.683210 37 H 1.082697 2.146995 4.591277 5.186246 5.623596 38 H 6.643990 6.459552 5.402105 6.825554 4.482694 39 O 5.989300 6.928196 2.603693 1.646369 2.526541 40 H 6.698998 7.671098 3.489755 2.254601 3.410271 41 O 6.019977 7.253745 2.672892 1.640692 4.286706 42 H 6.402843 7.587711 2.806710 2.246426 4.436009 11 12 13 14 15 11 C 0.000000 12 C 2.614791 0.000000 13 C 5.379468 6.058181 0.000000 14 C 6.163576 7.168890 1.397080 0.000000 15 C 6.013076 6.102439 1.397837 2.397061 0.000000 16 C 7.337081 8.138637 2.424859 1.389000 2.771314 17 C 7.211429 7.215038 2.426439 2.774658 1.387683 18 C 7.800176 8.158798 2.802319 2.405113 2.402503 19 H 6.065941 7.445151 2.147622 1.083949 3.381705 20 H 5.786968 5.486018 2.151881 3.384399 1.085357 21 H 8.056994 9.041554 3.403688 2.146826 3.854293 22 H 7.849171 7.512884 3.404631 3.857507 2.145426 23 H 8.795927 9.071952 3.885259 3.387351 3.384388 24 H 2.920095 1.097570 6.330309 7.518157 6.400620 25 H 3.633420 1.089421 6.342843 7.500245 6.147217 26 C 1.526976 2.415649 6.812811 7.651328 7.312301 27 C 2.484003 1.518428 7.030398 7.980499 7.246662 28 H 6.739541 6.344074 6.391276 6.630027 6.052013 29 H 4.004384 2.406001 6.291740 7.218218 6.076379 30 H 3.859660 4.656144 2.750805 3.171497 3.228880 31 H 2.174746 3.383497 7.497562 8.197554 8.085271 32 H 2.152845 2.772137 7.267517 8.178844 7.775540 33 H 2.863585 2.164401 7.099453 7.938991 7.288739 34 H 1.091382 3.390982 5.289134 5.856720 6.030053 35 H 1.088178 3.331859 5.280230 6.046084 6.062929 36 H 5.968964 4.816276 7.135320 7.778990 6.741938 37 H 5.890971 6.258698 4.349525 4.303011 4.347031 38 H 3.431971 2.193902 8.051606 9.041548 8.211764 39 O 4.451113 4.815454 2.873432 4.102859 3.263338 40 H 5.382191 5.711671 3.096280 4.234541 3.404863 41 O 4.528644 6.126941 2.782380 3.110892 4.058224 42 H 4.137100 6.018557 3.651489 3.966819 4.905152 16 17 18 19 20 16 C 0.000000 17 C 2.403763 0.000000 18 C 1.388472 1.388619 0.000000 19 H 2.143133 3.858585 3.385005 0.000000 20 H 3.856612 2.138838 3.381569 4.283831 0.000000 21 H 1.082981 3.385377 2.145433 2.467281 4.939592 22 H 3.386185 1.082853 2.146958 4.941437 2.459850 23 H 2.146866 2.145875 1.082941 4.279373 4.274386 24 H 8.568598 7.604550 8.606616 7.766016 5.700249 25 H 8.336877 7.141515 8.177461 7.912257 5.436515 26 C 8.786067 8.492298 9.164251 7.585854 6.959381 27 C 8.975875 8.329268 9.132688 8.110434 6.763697 28 H 6.555618 5.971945 6.229894 7.172663 6.182480 29 H 7.857193 6.821810 7.677328 7.653089 5.599807 30 H 3.918245 3.967140 4.265055 3.474276 3.561697 31 H 9.315014 9.216855 9.779799 8.036113 7.826271 32 H 9.380992 9.030883 9.764109 8.091768 7.344987 33 H 8.829628 8.249506 8.970400 8.085527 6.899059 34 H 6.973632 7.121174 7.539094 5.671465 5.983521 35 H 7.324377 7.338611 7.893233 5.837014 5.867324 36 H 8.038027 7.038824 7.688125 8.311579 6.484337 37 H 4.267859 4.315746 4.273186 4.764049 4.826462 38 H 10.036370 9.294521 10.150982 9.179731 7.656048 39 O 5.253684 4.625507 5.467322 4.390545 2.875608 40 H 5.301992 4.663334 5.480019 4.544727 3.064363 41 O 4.487355 5.190760 5.364926 2.672568 4.395122 42 H 5.345380 6.075975 6.259237 3.417813 5.156991 21 22 23 24 25 21 H 0.000000 22 H 4.281123 0.000000 23 H 2.472613 2.473278 0.000000 24 H 9.501528 7.903261 9.560808 0.000000 25 H 9.277994 7.285543 9.019835 1.745032 0.000000 26 C 9.520705 9.030094 10.133840 2.652260 3.426773 27 C 9.783228 8.701759 10.036291 2.138038 2.222456 28 H 7.046895 6.049392 6.496994 7.371777 6.033199 29 H 8.696159 6.964374 8.402940 3.449439 1.945179 30 H 4.632375 4.702874 5.147303 5.335178 4.973153 31 H 9.965464 9.798087 10.727214 3.707685 4.313879 32 H 10.145943 9.560248 10.768676 2.557576 3.787901 33 H 9.584125 8.610736 9.811949 3.057340 2.577590 34 H 7.589708 7.826662 8.496313 3.899053 4.299675 35 H 8.025933 8.046218 8.933376 3.319564 4.374623 36 H 8.734819 7.029501 8.152157 5.860263 4.283531 37 H 4.705224 4.779372 4.711656 7.141853 6.270346 38 H 10.859278 9.608043 11.045273 2.497503 2.635645 39 O 6.195945 5.227183 6.516232 4.589193 5.248320 40 H 6.223085 5.233136 6.491764 5.419682 6.089855 41 O 5.072608 6.151488 6.412771 6.130036 6.820378 42 H 5.873441 7.024078 7.305817 5.968573 6.828884 26 27 28 29 30 26 C 0.000000 27 C 1.534686 0.000000 28 H 7.308519 6.593412 0.000000 29 H 3.972613 2.757279 4.254883 0.000000 30 H 5.146191 5.217883 4.266457 4.286623 0.000000 31 H 1.090156 2.188353 7.555075 4.536054 5.620511 32 H 1.092040 2.147716 8.301077 4.747661 5.930123 33 H 2.164008 1.093827 5.769979 2.256410 4.952881 34 H 2.196070 3.078521 6.264201 4.189922 3.422974 35 H 2.198889 3.369479 7.609452 4.983781 4.263350 36 H 6.074823 4.967132 2.479101 2.419097 4.923184 37 H 6.916454 6.666869 2.482336 4.922397 2.434985 38 H 2.178287 1.091138 7.373097 3.371514 6.295095 39 O 5.649747 5.969190 7.909445 6.077430 4.189867 40 H 6.571769 6.900468 8.612394 6.953529 4.915374 41 O 5.998390 6.791390 8.162228 7.155752 3.902212 42 H 5.545213 6.516728 8.529259 7.236637 4.283476 31 32 33 34 35 31 H 0.000000 32 H 1.756538 0.000000 33 H 2.441735 3.040504 0.000000 34 H 2.390773 3.017760 3.088710 0.000000 35 H 2.787722 2.357090 3.900728 1.744734 0.000000 36 H 6.389067 6.983988 4.143882 5.797239 6.975497 37 H 7.219178 7.852143 6.062117 5.291366 6.499351 38 H 2.622876 2.406934 1.759831 4.068072 4.197423 39 O 6.556639 5.691786 6.473100 4.932725 4.040857 40 H 7.477709 6.553355 7.422988 5.849623 4.901688 41 O 6.558952 6.205475 7.096372 4.499206 3.914386 42 H 6.027348 5.681427 6.874985 4.120510 3.377882 36 37 38 39 40 36 H 0.000000 37 H 4.279299 0.000000 38 H 5.503457 7.661990 0.000000 39 O 7.755046 6.389738 6.801305 0.000000 40 H 8.560456 7.010163 7.702967 0.959805 0.000000 41 O 8.548316 6.105994 7.760149 2.723068 2.997606 42 H 8.765523 6.561544 7.445459 3.169093 3.541629 41 42 41 O 0.000000 42 H 0.959757 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3768079 0.2112771 0.1542621 Leave Link 202 at Sat Mar 3 12:05:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5256269945 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031630555 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5224639390 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.54D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 389.644 Ang**2 GePol: Cavity volume = 490.253 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151404648 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5073234741 Hartrees. Leave Link 301 at Sat Mar 3 12:05:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44572 LenP2D= 96398. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 12:05:50 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:05:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000015 0.000019 Rot= 1.000000 0.000078 -0.000032 0.000010 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46032083812 Leave Link 401 at Sat Mar 3 12:05:59 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1853 1293. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-12 for 2084 1527. E= -1479.00422402675 DIIS: error= 3.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00422402675 IErMin= 1 ErrMin= 3.12D-04 ErrMax= 3.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.93D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00428141282 Delta-E= -0.000057386069 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00428141282 IErMin= 2 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.62D-04 DE=-5.74D-05 OVMax= 4.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.00428511754 Delta-E= -0.000003704716 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00428511754 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.344D-01 0.984D+00 Coeff: -0.185D-01 0.344D-01 0.984D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=5.98D-05 DE=-3.70D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00428527637 Delta-E= -0.000000158828 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00428527637 IErMin= 4 ErrMin= 6.81D-06 ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.117D+00 0.557D+00 0.559D+00 Coeff: 0.222D-02-0.117D+00 0.557D+00 0.559D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=3.49D-05 DE=-1.59D-07 OVMax= 5.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.70D-01 E= -1479.00428536019 Delta-E= -0.000000083827 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00428536019 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 9.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.492D-01 0.107D+00 0.205D+00 0.734D+00 Coeff: 0.269D-02-0.492D-01 0.107D+00 0.205D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.23D-06 DE=-8.38D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.20D-01 8.00D-01 E= -1479.00428536373 Delta-E= -0.000000003537 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00428536373 IErMin= 6 ErrMin= 3.55D-07 ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-03-0.625D-02-0.906D-02 0.211D-01 0.226D+00 0.768D+00 Coeff: 0.669D-03-0.625D-02-0.906D-02 0.211D-01 0.226D+00 0.768D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.07D-06 DE=-3.54D-09 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.26D-01 8.78D-01 CP: 9.63D-01 E= -1479.00428536386 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00428536386 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.376D-02-0.183D-01-0.167D-01 0.869D-02 0.332D+00 Coeff-Com: 0.690D+00 Coeff: -0.486D-04 0.376D-02-0.183D-01-0.167D-01 0.869D-02 0.332D+00 Coeff: 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.41D-09 MaxDP=6.93D-07 DE=-1.29D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00428536 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473735523721D+03 PE=-7.572448190985D+03 EE= 2.573201058425D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Sat Mar 3 12:20:08 2018, MaxMem= 3087007744 cpu: 10141.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53960086D+02 Leave Link 801 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:20:09 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44572 LenP2D= 96398. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 12:20:31 2018, MaxMem= 3087007744 cpu: 260.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:20:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:25:16 2018, MaxMem= 3087007744 cpu: 3412.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48266938D-01-1.69204472D-01 1.01692940D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000041970 -0.000020035 -0.000060259 2 6 -0.000009917 -0.000002383 -0.000007310 3 6 -0.000033002 0.000202890 -0.000023694 4 6 0.000051879 -0.000212384 -0.000063230 5 6 -0.000035195 0.000185676 0.000005117 6 6 0.000056310 -0.000242329 -0.000038042 7 6 0.000029240 -0.000030834 -0.000055074 8 8 -0.000012985 -0.000041887 -0.000028634 9 14 -0.000014016 -0.000033456 0.000044820 10 1 -0.000002814 -0.000001069 -0.000002800 11 6 0.000013561 -0.000036928 0.000026069 12 6 -0.000026455 0.000012120 -0.000047672 13 6 0.000018818 0.000000470 0.000030311 14 6 -0.000059367 0.000091695 -0.000021386 15 6 0.000095500 -0.000047688 0.000047435 16 6 -0.000081980 0.000135002 -0.000034803 17 6 0.000073959 -0.000006923 0.000034234 18 6 -0.000008012 0.000088319 -0.000020397 19 1 -0.000007459 0.000013507 -0.000002910 20 1 0.000009351 -0.000012738 0.000008715 21 1 -0.000007939 0.000020612 -0.000008179 22 1 0.000009001 -0.000005811 0.000003676 23 1 -0.000001885 0.000010400 -0.000002577 24 1 -0.000003562 -0.000004511 -0.000007011 25 1 -0.000003310 0.000005971 -0.000009285 26 6 0.000029157 -0.000054952 0.000088551 27 6 0.000002867 0.000021997 0.000049439 28 1 0.000003910 -0.000003902 -0.000003652 29 1 -0.000024511 0.000027972 0.000010138 30 1 0.000017653 -0.000026823 -0.000005499 31 1 0.000002597 -0.000003321 0.000014186 32 1 0.000004658 -0.000010416 0.000005543 33 1 -0.000000495 0.000007178 0.000007006 34 1 -0.000001544 -0.000001877 0.000002920 35 1 0.000004002 -0.000004799 -0.000000089 36 1 -0.000019879 0.000028325 -0.000002068 37 1 0.000029841 -0.000032012 -0.000016156 38 1 0.000000909 0.000001221 0.000004959 39 8 -0.000011392 -0.000020975 0.000015421 40 1 0.000001861 -0.000000718 0.000005326 41 8 -0.000042491 0.000002388 0.000054024 42 1 -0.000004894 0.000003027 0.000002835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242329 RMS 0.000049819 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:25:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 300 Point Number: 166 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451493 -0.263367 -1.158890 2 6 1.621432 -0.440741 0.672507 3 6 2.866967 -0.333432 1.298377 4 6 0.513519 -0.700688 1.484255 5 6 2.998257 -0.467899 2.673132 6 6 0.642416 -0.826351 2.860236 7 6 1.884691 -0.710032 3.462608 8 8 -0.322700 -0.498748 -1.103646 9 14 -1.654047 0.368803 -1.336417 10 1 1.142143 1.035320 -1.592901 11 6 1.508689 -1.863737 -2.103097 12 6 3.267254 0.010856 -1.623011 13 6 -2.413619 0.965589 0.252551 14 6 -3.443628 0.265323 0.885434 15 6 -1.887308 2.088403 0.897715 16 6 -3.927960 0.669088 2.123059 17 6 -2.368453 2.498273 2.133096 18 6 -3.389144 1.785582 2.748339 19 1 -3.871129 -0.604774 0.400543 20 1 -1.083458 2.647800 0.429847 21 1 -4.726832 0.114817 2.599959 22 1 -1.946149 3.369893 2.617359 23 1 -3.764752 2.101790 3.713581 24 1 3.202592 0.457184 -2.623646 25 1 3.798580 0.735791 -1.007381 26 6 2.924084 -2.180065 -2.580853 27 6 3.914053 -1.357495 -1.745030 28 1 1.985746 -0.807877 4.536103 29 1 3.761171 -0.144931 0.726589 30 1 -0.462488 -0.805511 1.041994 31 1 3.132642 -3.248429 -2.521339 32 1 3.028087 -1.888420 -3.628077 33 1 4.037896 -1.818812 -0.761004 34 1 1.120465 -2.604728 -1.402148 35 1 0.784110 -1.798280 -2.912315 36 1 3.978193 -0.379626 3.124473 37 1 -0.240534 -1.014964 3.457778 38 1 4.897263 -1.331851 -2.217494 39 8 -1.213193 1.654410 -2.265606 40 1 -1.898662 2.283452 -2.501538 41 8 -2.820061 -0.533966 -2.055646 42 1 -2.532077 -1.196085 -2.687942 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.50150 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. Point Number167 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:25:16 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451068 -0.263576 -1.159567 2 6 0 1.621405 -0.440709 0.671759 3 6 0 2.866228 -0.327762 1.298019 4 6 0 0.514487 -0.706713 1.482922 5 6 0 2.997788 -0.462535 2.672719 6 6 0 0.643700 -0.833125 2.858806 7 6 0 1.885213 -0.710997 3.461624 8 8 0 -0.322957 -0.499614 -1.104278 9 14 0 -1.654214 0.368425 -1.335877 10 1 0 1.141156 1.034938 -1.593791 11 6 0 1.509055 -1.864742 -2.102349 12 6 0 3.266485 0.011202 -1.624356 13 6 0 -2.412960 0.965622 0.253308 14 6 0 -3.445397 0.267844 0.884951 15 6 0 -1.884623 2.087109 0.899145 16 6 0 -3.930227 0.672797 2.121999 17 6 0 -2.366236 2.498141 2.133945 18 6 0 -3.389466 1.787989 2.747911 19 1 0 -3.874486 -0.601133 0.399462 20 1 0 -1.078913 2.644609 0.432200 21 1 0 -4.731057 0.120512 2.597917 22 1 0 -1.942402 3.368734 2.618716 23 1 0 -3.765516 2.105158 3.712666 24 1 0 3.201267 0.455522 -2.625868 25 1 0 3.797385 0.737821 -1.010360 26 6 0 2.924959 -2.181575 -2.578390 27 6 0 3.914149 -1.356931 -1.743624 28 1 0 1.986429 -0.809240 4.535068 29 1 0 3.759642 -0.134585 0.726550 30 1 0 -0.460901 -0.815611 1.040164 31 1 0 3.133826 -3.249739 -2.516515 32 1 0 3.029640 -1.892078 -3.626139 33 1 0 4.037848 -1.816194 -0.758611 34 1 0 1.119965 -2.605113 -1.401248 35 1 0 0.785342 -1.799829 -2.912396 36 1 0 3.977113 -0.369612 3.124453 37 1 0 -0.238374 -1.026692 3.456046 38 1 0 4.897530 -1.331631 -2.215745 39 8 0 -1.213424 1.653933 -2.265263 40 1 0 -1.898642 2.283734 -2.499903 41 8 0 -2.820966 -0.533903 -2.054464 42 1 0 -2.533621 -1.195601 -2.687490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847741 0.000000 3 C 2.836640 1.398050 0.000000 4 C 2.838363 1.397860 2.389243 0.000000 5 C 4.137432 2.428734 1.387542 2.764422 0.000000 6 C 4.138061 2.427565 2.762441 1.387707 2.390334 7 C 4.663054 2.815314 2.406335 2.407108 1.386336 8 O 1.790513 2.634069 3.996431 2.727234 5.029357 9 Si 3.173844 3.926191 5.277924 3.715482 6.196810 10 H 1.403828 2.746068 3.632546 3.590575 4.888008 11 C 1.859014 3.120283 3.970734 3.896713 5.194592 12 C 1.894010 2.860535 2.969070 4.212372 4.331453 13 C 4.293932 4.292897 5.534807 3.588676 6.096669 14 C 5.332713 5.120545 6.353108 4.121651 6.726381 15 C 4.570650 4.328256 5.344276 3.728534 5.786553 16 C 6.372111 5.844973 6.918949 4.697546 7.041993 17 C 5.748575 5.164892 6.005263 4.358151 6.150499 18 C 6.550425 5.863986 6.761087 4.802559 6.772557 19 H 5.559320 5.504970 6.805833 4.521959 7.239824 20 H 4.170379 4.107103 5.014855 3.856721 5.594083 21 H 7.244645 6.661744 7.720714 5.426163 7.751167 22 H 6.243776 5.568053 6.207355 4.892402 6.251961 23 H 7.520792 6.689356 7.465230 5.585410 7.308682 24 H 2.393812 3.764776 4.015305 5.044971 5.381381 25 H 2.555438 2.992215 2.707607 4.368130 3.955412 26 C 2.804307 3.910670 4.297280 4.947712 5.525808 27 C 2.757412 3.454014 3.377709 4.731922 4.598233 28 H 5.745714 3.897975 3.388857 3.390091 2.147415 29 H 2.983889 2.160734 1.077999 3.380897 2.115549 30 H 2.966342 2.147620 3.372577 1.076696 3.840889 31 H 3.686483 4.510339 4.812507 5.415110 5.891957 32 H 3.350804 4.749897 5.169247 5.816665 6.459119 33 H 3.043489 3.126838 2.796042 4.320822 3.832511 34 H 2.377148 3.038658 3.939772 3.505562 4.971324 35 H 2.423979 3.923312 4.921855 4.537299 6.154412 36 H 4.974433 3.401489 2.138149 3.846823 1.082486 37 H 4.973977 3.399178 3.845015 2.135979 3.377073 38 H 3.759569 4.456952 4.180966 5.769032 5.316148 39 O 3.463946 4.588015 5.767812 4.754705 6.826230 40 H 4.416541 5.465597 6.629336 5.534334 7.633678 41 O 4.373122 5.213026 6.604984 4.864999 7.497284 42 H 4.368176 5.396170 6.767259 5.188671 7.737293 6 7 8 9 10 6 C 0.000000 7 C 1.385517 0.000000 8 O 4.092882 5.076234 0.000000 9 Si 4.931480 6.058771 1.606043 0.000000 10 H 4.854147 5.399920 2.176718 2.885282 0.000000 11 C 5.140635 5.694771 2.493188 3.947250 2.966837 12 C 5.262189 5.319462 3.662719 4.942076 2.359236 13 C 4.400827 5.619486 2.891032 1.859529 4.006035 14 C 4.672146 6.001064 3.780959 2.854913 5.269636 15 C 4.331334 5.348585 3.625416 2.828831 4.059203 16 C 4.871498 6.126077 4.979538 4.150877 6.297393 17 C 4.547798 5.489637 4.862881 4.133078 5.323418 18 C 4.811336 5.880183 5.429177 4.658711 6.320126 19 H 5.149388 6.524035 3.858095 2.980109 5.639720 20 H 4.577165 5.405880 3.580276 2.939062 3.409456 21 H 5.464934 6.724019 5.789832 5.000316 7.272515 22 H 4.939755 5.657326 5.607799 4.972295 5.718405 23 H 5.366915 6.318583 6.468308 5.741222 7.306114 24 H 6.187358 6.336428 3.955714 5.024675 2.375913 25 H 5.232977 5.074852 4.303172 5.473787 2.735731 26 C 6.048600 6.302812 3.943470 5.386572 3.807538 27 C 5.670324 5.623915 4.369991 5.843781 3.665103 28 H 2.147870 1.082672 6.101750 7.007793 6.455880 29 H 3.839735 3.365466 4.489186 5.815192 3.688935 30 H 2.127888 3.373227 2.171984 2.910585 3.595670 31 H 6.398033 6.613803 4.637558 6.116399 4.814625 32 H 6.990608 7.276060 4.420254 5.682752 4.032894 33 H 5.056913 4.864738 4.568314 6.124163 4.149375 34 H 4.638408 5.274543 2.569696 4.067218 3.645201 35 H 5.853319 6.559222 2.487604 3.624661 3.146621 36 H 3.375953 2.146224 6.032386 7.221571 5.681307 37 H 1.082691 2.146932 4.591462 5.187820 5.626214 38 H 6.640380 6.456915 5.401953 6.825666 4.483060 39 O 5.990864 6.927603 2.603572 1.646386 2.525485 40 H 6.700303 7.669796 3.489639 2.254575 3.408944 41 O 6.019441 7.253048 2.672841 1.640693 4.286244 42 H 6.402199 7.587656 2.806776 2.246417 4.435703 11 12 13 14 15 11 C 0.000000 12 C 2.614614 0.000000 13 C 5.379803 6.057445 0.000000 14 C 6.165913 7.170206 1.397066 0.000000 15 C 6.011917 6.100112 1.397848 2.397070 0.000000 16 C 7.339619 8.140365 2.424840 1.389005 2.771308 17 C 7.211021 7.213685 2.426437 2.774671 1.387671 18 C 7.801473 8.159374 2.802302 2.405118 2.402491 19 H 6.069455 7.447433 2.147589 1.083945 3.381698 20 H 5.784096 5.481491 2.151902 3.384412 1.085362 21 H 8.060567 9.044348 3.403671 2.146830 3.854286 22 H 7.847948 7.510605 3.404634 3.857520 2.145420 23 H 8.797478 9.072900 3.885243 3.387355 3.384375 24 H 2.919122 1.097588 6.330039 7.519256 6.399536 25 H 3.633487 1.089413 6.341698 7.501398 6.144266 26 C 1.527017 2.415594 6.812983 7.653484 7.310745 27 C 2.484156 1.518382 7.029530 7.981993 7.243714 28 H 6.737750 6.344302 6.390479 6.632359 6.049282 29 H 4.007649 2.406495 6.287720 7.218007 6.068232 30 H 3.854451 4.655824 2.757257 3.178865 3.236148 31 H 2.174771 3.383384 7.497201 8.199361 8.082915 32 H 2.152873 2.772311 7.269006 8.181766 7.775738 33 H 2.864050 2.164231 7.097563 7.939992 7.284202 34 H 1.091368 3.391524 5.288597 5.858593 6.027960 35 H 1.088187 3.330909 5.281906 6.049319 6.063402 36 H 5.970443 4.816763 7.131575 7.779163 6.734050 37 H 5.886561 6.258734 4.353811 4.309449 4.352429 38 H 3.432030 2.193912 8.050892 9.043067 8.209015 39 O 4.451911 4.814449 2.873301 4.102048 3.263683 40 H 5.383335 5.710474 3.095499 4.232434 3.404759 41 O 4.530178 6.126924 2.782240 3.110124 4.058356 42 H 4.139248 6.018959 3.651538 3.966779 4.905235 16 17 18 19 20 16 C 0.000000 17 C 2.403766 0.000000 18 C 1.388468 1.388621 0.000000 19 H 2.143160 3.858594 3.385020 0.000000 20 H 3.856611 2.138829 3.381563 4.283823 0.000000 21 H 1.082980 3.385376 2.145425 2.467324 4.939590 22 H 3.386186 1.082853 2.146961 4.941445 2.459842 23 H 2.146861 2.145875 1.082942 4.279393 4.274377 24 H 8.570160 7.604289 8.607597 7.767588 5.697703 25 H 8.338578 7.139721 8.177914 7.914417 5.430940 26 C 8.788325 8.491324 9.165090 7.589325 6.956055 27 C 8.977587 8.327086 9.132754 8.113377 6.758491 28 H 6.559432 5.970749 6.232156 7.176131 6.177290 29 H 7.857050 6.814572 7.674108 7.655362 5.587681 30 H 3.927079 3.975879 4.274532 3.479807 3.567167 31 H 9.316809 9.214965 9.779888 8.039557 7.822112 32 H 9.383998 9.031505 9.766081 8.095614 7.343831 33 H 8.830811 8.245767 8.969439 8.088420 6.891883 34 H 6.975843 7.119999 7.539882 5.674771 5.979646 35 H 7.327728 7.339656 7.895602 5.841171 5.866413 36 H 8.038505 7.031585 7.685279 8.314252 6.472801 37 H 4.277584 4.324372 4.284071 4.769184 4.829969 38 H 10.038080 9.292430 10.151070 9.182658 7.651142 39 O 5.252781 4.625440 5.466722 4.389457 2.876776 40 H 5.299474 4.662313 5.477944 4.542327 3.065846 41 O 4.486583 5.190650 5.364437 2.671363 4.395587 42 H 5.345334 6.076017 6.259222 3.417687 5.157117 21 22 23 24 25 21 H 0.000000 22 H 4.281119 0.000000 23 H 2.472601 2.473277 0.000000 24 H 9.503785 7.902518 9.562133 0.000000 25 H 9.280898 7.282654 9.020758 1.744968 0.000000 26 C 9.524093 9.028125 10.134887 2.651958 3.426765 27 C 9.786287 8.698340 10.036654 2.138116 2.222453 28 H 7.052774 6.046783 6.500379 7.372547 6.035291 29 H 8.698222 6.954628 8.400081 3.449451 1.944062 30 H 4.640814 4.711201 5.156903 5.335452 4.975018 31 H 9.968570 9.795043 10.727467 3.707488 4.313867 32 H 10.149769 9.560103 10.770799 2.557582 3.787889 33 H 9.587013 8.605418 9.811311 3.057321 2.577634 34 H 7.593208 7.824644 8.497452 3.898589 4.300765 35 H 8.030063 8.046604 8.935921 3.317438 4.373764 36 H 8.737832 7.019378 8.149773 5.860800 4.284320 37 H 4.715577 4.787965 4.723883 7.142672 6.272930 38 H 10.862309 9.604693 11.045631 2.497885 2.635509 39 O 6.194808 5.227352 6.515552 4.588652 5.246166 40 H 6.220118 5.232533 6.489463 5.419160 6.087142 41 O 5.071623 6.151510 6.412224 6.129662 6.819825 42 H 5.873363 7.024138 7.305790 5.968161 6.828801 26 27 28 29 30 26 C 0.000000 27 C 1.534722 0.000000 28 H 7.305165 6.590754 0.000000 29 H 3.976115 2.760391 4.254909 0.000000 30 H 5.140412 5.213786 4.266593 4.286623 0.000000 31 H 1.090151 2.188376 7.549661 4.540187 5.612219 32 H 1.092036 2.147697 8.298561 4.750535 5.925964 33 H 2.164168 1.093835 5.765875 2.260732 4.947273 34 H 2.196145 3.079391 6.262249 4.195108 3.414959 35 H 2.198920 3.369217 7.608455 4.986123 4.259640 36 H 6.075580 4.967589 2.479099 2.419188 4.923327 37 H 6.910489 6.662513 2.482201 4.922412 2.435274 38 H 2.178292 1.091135 7.370270 3.374138 6.291264 39 O 5.651140 5.969039 7.908905 6.072984 4.194138 40 H 6.573603 6.900358 8.611101 6.947981 4.919869 41 O 6.000414 6.792332 8.161421 7.155271 3.902050 42 H 5.547985 6.518485 8.529095 7.237858 4.282051 31 32 33 34 35 31 H 0.000000 32 H 1.756520 0.000000 33 H 2.441830 3.040552 0.000000 34 H 2.390607 3.017519 3.090214 0.000000 35 H 2.788250 2.356865 3.901007 1.744713 0.000000 36 H 6.389585 6.984705 4.144210 5.800236 6.976853 37 H 7.210073 7.847685 6.055801 5.284866 6.496368 38 H 2.623024 2.406725 1.759856 4.068804 4.196978 39 O 6.558027 5.694715 6.472067 4.932616 4.042563 40 H 7.479661 6.556964 7.421821 5.849773 4.904019 41 O 6.561159 6.208414 7.096960 4.499726 3.917151 42 H 6.030644 5.684718 6.876767 4.121872 3.381004 36 37 38 39 40 36 H 0.000000 37 H 4.279257 0.000000 38 H 5.503668 7.657657 0.000000 39 O 7.751481 6.392954 6.801457 0.000000 40 H 8.555590 7.013468 7.703218 0.959806 0.000000 41 O 8.547635 6.105600 7.761287 2.723096 2.998028 42 H 8.766448 6.560467 7.447353 3.168760 3.541773 41 42 41 O 0.000000 42 H 0.959756 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3768615 0.2112369 0.1542796 Leave Link 202 at Sat Mar 3 12:25:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5172744733 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031640227 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5141104506 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 389.653 Ang**2 GePol: Cavity volume = 490.245 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151444107 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4989660400 Hartrees. Leave Link 301 at Sat Mar 3 12:25:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96399. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 12:25:20 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:25:21 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000015 0.000019 Rot= 1.000000 0.000077 -0.000032 0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46035554378 Leave Link 401 at Sat Mar 3 12:25:29 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2164 63. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-12 for 1525 1524. E= -1479.00424365970 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00424365970 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.94D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00430117603 Delta-E= -0.000057516329 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00430117603 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.62D-04 DE=-5.75D-05 OVMax= 4.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.00430489110 Delta-E= -0.000003715076 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00430489110 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.334D-01 0.985D+00 Coeff: -0.184D-01 0.334D-01 0.985D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=5.94D-05 DE=-3.72D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 1.13D+00 1.06D+00 E= -1479.00430505023 Delta-E= -0.000000159131 Rises=F Damp=F DIIS: error= 6.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00430505023 IErMin= 4 ErrMin= 6.81D-06 ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.117D+00 0.557D+00 0.558D+00 Coeff: 0.223D-02-0.117D+00 0.557D+00 0.558D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=3.46D-05 DE=-1.59D-07 OVMax= 5.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.70D-01 E= -1479.00430513404 Delta-E= -0.000000083803 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00430513404 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.491D-01 0.107D+00 0.205D+00 0.735D+00 Coeff: 0.269D-02-0.491D-01 0.107D+00 0.205D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=9.23D-06 DE=-8.38D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.20D-01 8.00D-01 E= -1479.00430513764 Delta-E= -0.000000003602 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00430513764 IErMin= 6 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.628D-02-0.899D-02 0.213D-01 0.227D+00 0.766D+00 Coeff: 0.671D-03-0.628D-02-0.899D-02 0.213D-01 0.227D+00 0.766D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=3.09D-06 DE=-3.60D-09 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.26D-01 8.77D-01 CP: 9.63D-01 E= -1479.00430513786 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00430513786 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-04 0.376D-02-0.184D-01-0.167D-01 0.879D-02 0.333D+00 Coeff-Com: 0.690D+00 Coeff: -0.488D-04 0.376D-02-0.184D-01-0.167D-01 0.879D-02 0.333D+00 Coeff: 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=6.89D-07 DE=-2.19D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00430514 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473735457472D+03 PE=-7.572432202308D+03 EE= 2.573193473657D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Sat Mar 3 12:39:39 2018, MaxMem= 3087007744 cpu: 10146.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:39:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52576210D+02 Leave Link 801 at Sat Mar 3 12:39:40 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:39:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:39:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:39:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:39:41 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96399. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 12:40:03 2018, MaxMem= 3087007744 cpu: 260.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:40:03 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 12:44:47 2018, MaxMem= 3087007744 cpu: 3413.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48259407D-01-1.68546709D-01 1.02508354D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000040192 -0.000019824 -0.000063705 2 6 -0.000010530 -0.000002281 -0.000008318 3 6 -0.000035621 0.000207356 -0.000023613 4 6 0.000053155 -0.000216243 -0.000066277 5 6 -0.000039254 0.000191132 0.000006017 6 6 0.000056344 -0.000245801 -0.000040711 7 6 0.000026982 -0.000029575 -0.000056497 8 8 -0.000012216 -0.000041182 -0.000031075 9 14 -0.000014019 -0.000033870 0.000046041 10 1 -0.000002661 -0.000001068 -0.000002953 11 6 0.000014223 -0.000036727 0.000024725 12 6 -0.000025422 0.000011269 -0.000047900 13 6 0.000020270 0.000000174 0.000031667 14 6 -0.000059085 0.000092439 -0.000020974 15 6 0.000097774 -0.000049274 0.000049524 16 6 -0.000082104 0.000136581 -0.000034767 17 6 0.000076078 -0.000007928 0.000036169 18 6 -0.000007380 0.000088688 -0.000019617 19 1 -0.000007460 0.000013644 -0.000002912 20 1 0.000009722 -0.000012887 0.000008851 21 1 -0.000008035 0.000020735 -0.000008190 22 1 0.000009195 -0.000005984 0.000003878 23 1 -0.000001898 0.000010466 -0.000002463 24 1 -0.000003364 -0.000004652 -0.000007150 25 1 -0.000003123 0.000006087 -0.000009144 26 6 0.000030234 -0.000055965 0.000089852 27 6 0.000003379 0.000020961 0.000051300 28 1 0.000003619 -0.000003668 -0.000003725 29 1 -0.000025327 0.000028461 0.000010574 30 1 0.000017936 -0.000027451 -0.000006059 31 1 0.000002625 -0.000003603 0.000014362 32 1 0.000004892 -0.000010483 0.000005462 33 1 -0.000000609 0.000007087 0.000007290 34 1 -0.000001634 -0.000001825 0.000002696 35 1 0.000004261 -0.000004694 -0.000000258 36 1 -0.000020547 0.000029036 -0.000001912 37 1 0.000029704 -0.000032490 -0.000016511 38 1 0.000000961 0.000001054 0.000005234 39 8 -0.000014597 -0.000020776 0.000015180 40 1 0.000001819 -0.000000883 0.000005585 41 8 -0.000043122 0.000000951 0.000057248 42 1 -0.000004977 0.000003015 0.000003074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245801 RMS 0.000050773 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 12:44:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 300 Point Number: 167 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451068 -0.263576 -1.159567 2 6 1.621405 -0.440709 0.671759 3 6 2.866228 -0.327762 1.298019 4 6 0.514487 -0.706713 1.482922 5 6 2.997788 -0.462535 2.672719 6 6 0.643700 -0.833125 2.858806 7 6 1.885213 -0.710997 3.461624 8 8 -0.322957 -0.499614 -1.104278 9 14 -1.654214 0.368425 -1.335877 10 1 1.141156 1.034938 -1.593791 11 6 1.509055 -1.864742 -2.102349 12 6 3.266485 0.011202 -1.624356 13 6 -2.412960 0.965622 0.253308 14 6 -3.445397 0.267844 0.884951 15 6 -1.884623 2.087109 0.899145 16 6 -3.930227 0.672797 2.121999 17 6 -2.366236 2.498141 2.133945 18 6 -3.389466 1.787989 2.747911 19 1 -3.874486 -0.601133 0.399462 20 1 -1.078913 2.644609 0.432200 21 1 -4.731057 0.120512 2.597917 22 1 -1.942402 3.368734 2.618716 23 1 -3.765516 2.105158 3.712666 24 1 3.201267 0.455522 -2.625868 25 1 3.797385 0.737821 -1.010360 26 6 2.924959 -2.181575 -2.578390 27 6 3.914149 -1.356931 -1.743624 28 1 1.986429 -0.809240 4.535068 29 1 3.759642 -0.134585 0.726550 30 1 -0.460901 -0.815611 1.040164 31 1 3.133826 -3.249739 -2.516515 32 1 3.029640 -1.892078 -3.626139 33 1 4.037848 -1.816194 -0.758611 34 1 1.119965 -2.605113 -1.401248 35 1 0.785342 -1.799829 -2.912396 36 1 3.977113 -0.369612 3.124453 37 1 -0.238374 -1.026692 3.456046 38 1 4.897530 -1.331631 -2.215745 39 8 -1.213424 1.653933 -2.265263 40 1 -1.898642 2.283734 -2.499903 41 8 -2.820966 -0.533903 -2.054464 42 1 -2.533621 -1.195601 -2.687490 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.61299 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. Point Number168 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 12:44:48 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450669 -0.263778 -1.160268 2 6 0 1.621368 -0.440675 0.670990 3 6 0 2.865432 -0.322073 1.297675 4 6 0 0.515457 -0.712735 1.481536 5 6 0 2.997224 -0.457126 2.672327 6 6 0 0.644954 -0.839873 2.857327 7 6 0 1.885655 -0.711905 3.460631 8 8 0 -0.323192 -0.500455 -1.104946 9 14 0 -1.654379 0.368049 -1.335331 10 1 0 1.140215 1.034562 -1.594717 11 6 0 1.509433 -1.865723 -2.101648 12 6 0 3.265759 0.011522 -1.625683 13 6 0 -2.412277 0.965642 0.254087 14 6 0 -3.447123 0.270340 0.884488 15 6 0 -1.881927 2.085800 0.900607 16 6 0 -3.932455 0.676476 2.120957 17 6 0 -2.364005 2.497980 2.134830 18 6 0 -3.389763 1.790363 2.747511 19 1 0 -3.877786 -0.597513 0.398397 20 1 0 -1.074368 2.641409 0.434592 21 1 0 -4.735234 0.126173 2.595887 22 1 0 -1.938651 3.367544 2.620117 23 1 0 -3.766259 2.108488 3.711778 24 1 0 3.200020 0.453837 -2.628067 25 1 0 3.796235 0.739805 -1.013309 26 6 0 2.925850 -2.183084 -2.575939 27 6 0 3.914256 -1.356403 -1.742193 28 1 0 1.987004 -0.810520 4.534028 29 1 0 3.758049 -0.124224 0.726554 30 1 0 -0.459279 -0.825716 1.038251 31 1 0 3.134996 -3.251050 -2.511713 32 1 0 3.031248 -1.895721 -3.624200 33 1 0 4.037767 -1.813625 -0.756197 34 1 0 1.119438 -2.605479 -1.400423 35 1 0 0.786610 -1.801318 -2.912541 36 1 0 3.975901 -0.359529 3.124483 37 1 0 -0.236230 -1.038402 3.454242 38 1 0 4.897824 -1.331467 -2.213938 39 8 0 -1.213709 1.653467 -2.264930 40 1 0 -1.898688 2.284022 -2.498240 41 8 0 -2.821869 -0.533866 -2.053242 42 1 0 -2.535162 -1.195145 -2.686992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847684 0.000000 3 C 2.836624 1.398033 0.000000 4 C 2.838188 1.397870 2.389310 0.000000 5 C 4.137391 2.428704 1.387544 2.764504 0.000000 6 C 4.137890 2.427512 2.762454 1.387708 2.390375 7 C 4.662911 2.815229 2.406306 2.407126 1.386334 8 O 1.790435 2.634167 3.996465 2.727322 5.029397 9 Si 3.173511 3.925541 5.276143 3.716319 6.195131 10 H 1.403857 2.746135 3.630807 3.592590 4.886848 11 C 1.858999 3.119425 3.972025 3.893145 5.195046 12 C 1.893926 2.860631 2.969439 4.212306 4.331816 13 C 4.293509 4.292065 5.531862 3.590990 6.093837 14 C 5.334292 5.122570 6.353741 4.126130 6.727197 15 C 4.568798 4.325375 5.337876 3.730513 5.780275 16 C 6.374052 5.847681 6.919982 4.703476 7.043402 17 C 5.747758 5.163499 6.000045 4.361971 6.145270 18 C 6.551336 5.865228 6.759576 4.808215 6.771297 19 H 5.561766 5.508139 6.808491 4.526263 7.242667 20 H 4.166473 4.101477 5.004914 3.856672 5.584464 21 H 7.247492 6.665803 7.723755 5.432798 7.754804 22 H 6.242219 5.565551 6.200108 4.895681 6.244493 23 H 7.522022 6.691124 7.464237 5.591634 7.308046 24 H 2.393666 3.765112 4.015649 5.045454 5.381928 25 H 2.555476 2.993400 2.708252 4.370083 3.956637 26 C 2.804286 3.908991 4.297895 4.943180 5.525245 27 C 2.757123 3.452441 3.377968 4.728485 4.597569 28 H 5.745571 3.897890 3.388834 3.390091 2.147409 29 H 2.983886 2.160703 1.078002 3.380938 2.115588 30 H 2.966001 2.147610 3.372633 1.076744 3.841025 31 H 3.686076 4.507646 4.812796 5.408425 5.890608 32 H 3.351482 4.749060 5.169982 5.813536 6.458867 33 H 3.042758 3.124234 2.795977 4.315794 3.831135 34 H 2.377173 3.037937 3.942356 3.500423 4.972805 35 H 2.423936 3.922992 4.922965 4.535025 6.155032 36 H 4.974440 3.401476 2.138170 3.846908 1.082487 37 H 4.973869 3.399182 3.845024 2.136039 3.377054 38 H 3.759396 4.455501 4.181019 5.765804 5.315293 39 O 3.463382 4.587234 5.764920 4.756568 6.823714 40 H 4.415840 5.464319 6.625522 5.535998 7.630112 41 O 4.373206 5.212723 6.604460 4.864607 7.496582 42 H 4.368658 5.396480 6.768030 5.188027 7.737846 6 7 8 9 10 6 C 0.000000 7 C 1.385528 0.000000 8 O 4.092935 5.076239 0.000000 9 Si 4.931977 6.058003 1.606062 0.000000 10 H 4.855871 5.400219 2.176629 2.884662 0.000000 11 C 5.137229 5.693135 2.493168 3.947997 2.967314 12 C 5.262212 5.319645 3.662494 4.941576 2.359133 13 C 4.402659 5.618568 2.891485 1.859510 4.005374 14 C 4.676512 6.003319 3.782977 2.855009 5.270120 15 C 4.332833 5.345610 3.624998 2.828757 4.057718 16 C 4.877933 6.129660 4.981806 4.150986 6.298130 17 C 4.551605 5.488235 4.863299 4.133061 5.322656 18 C 4.817587 5.882169 5.430757 4.658770 6.320354 19 H 5.153665 6.527451 3.860647 2.980212 5.640612 20 H 4.576576 5.400312 3.578512 2.938912 3.406527 21 H 5.472478 6.729511 5.792662 5.000465 7.273735 22 H 4.943040 5.654528 5.607782 4.972258 5.717258 23 H 5.374172 6.321536 6.470094 5.741296 7.306551 24 H 6.188020 6.337093 3.955199 5.024313 2.376521 25 H 5.235244 5.076802 4.303059 5.472759 2.734842 26 C 6.043764 6.299726 3.943518 5.387567 3.808482 27 C 5.666632 5.621386 4.369748 5.843712 3.665211 28 H 2.147856 1.082672 6.101736 7.007002 6.456229 29 H 3.839753 3.365472 4.489150 5.812752 3.685667 30 H 2.128043 3.373365 2.172006 2.913286 3.598824 31 H 6.390671 6.608858 4.637222 6.117178 4.815236 32 H 6.987088 7.273832 4.421049 5.684952 4.035018 33 H 5.051429 4.860763 4.567713 6.123367 4.148625 34 H 4.633674 5.272813 2.568971 4.066960 3.645282 35 H 5.851139 6.558357 2.488234 3.626593 3.147049 36 H 3.375990 2.146228 6.032423 7.219374 5.679388 37 H 1.082685 2.146866 4.591639 5.189342 5.628834 38 H 6.636739 6.454282 5.401801 6.825809 4.483431 39 O 5.992403 6.926983 2.603452 1.646403 2.524517 40 H 6.701562 7.668440 3.489522 2.254550 3.407702 41 O 6.018820 7.252260 2.672783 1.640695 4.285828 42 H 6.401471 7.587516 2.806826 2.246406 4.435432 11 12 13 14 15 11 C 0.000000 12 C 2.614436 0.000000 13 C 5.380141 6.056730 0.000000 14 C 6.168243 7.171522 1.397052 0.000000 15 C 6.010772 6.097822 1.397860 2.397080 0.000000 16 C 7.342160 8.142098 2.424822 1.389010 2.771302 17 C 7.210629 7.212363 2.426435 2.774685 1.387660 18 C 7.802783 8.159968 2.802286 2.405122 2.402479 19 H 6.072949 7.449702 2.147555 1.083940 3.381691 20 H 5.781243 5.477019 2.151924 3.384426 1.085368 21 H 8.064139 9.047137 3.403654 2.146834 3.854280 22 H 7.846746 7.508368 3.404637 3.857533 2.145414 23 H 8.799045 9.073865 3.885227 3.387359 3.384362 24 H 2.918143 1.097605 6.329821 7.520387 6.398517 25 H 3.633555 1.089404 6.340577 7.502551 6.141359 26 C 1.527058 2.415538 6.813158 7.655627 7.309204 27 C 2.484308 1.518335 7.028659 7.983461 7.240779 28 H 6.736002 6.344526 6.389547 6.634541 6.046407 29 H 4.010962 2.407030 6.283626 7.217695 6.060019 30 H 3.849209 4.655472 2.763707 3.186251 3.243424 31 H 2.174797 3.383271 7.496824 8.201138 8.080557 32 H 2.152902 2.772479 7.270521 8.184704 7.775967 33 H 2.864511 2.164061 7.095637 7.940928 7.279649 34 H 1.091353 3.392069 5.288035 5.860430 6.025863 35 H 1.088195 3.329951 5.283605 6.052578 6.063900 36 H 5.971979 4.817267 7.127697 7.779177 6.726024 37 H 5.882152 6.258746 4.358023 4.315817 4.357753 38 H 3.432089 2.193923 8.050182 9.044566 8.206286 39 O 4.452736 4.813549 2.873172 4.101221 3.264054 40 H 5.384510 5.709389 3.094706 4.230298 3.404664 41 O 4.531707 6.126947 2.782096 3.109333 4.058493 42 H 4.141382 6.019394 3.651581 3.966710 4.905322 16 17 18 19 20 16 C 0.000000 17 C 2.403768 0.000000 18 C 1.388463 1.388624 0.000000 19 H 2.143187 3.858602 3.385034 0.000000 20 H 3.856611 2.138819 3.381557 4.283816 0.000000 21 H 1.082980 3.385375 2.145416 2.467367 4.939590 22 H 3.386187 1.082853 2.146964 4.941453 2.459833 23 H 2.146856 2.145876 1.082942 4.279413 4.274369 24 H 8.571756 7.604084 8.608622 7.769180 5.695239 25 H 8.340281 7.137963 8.178386 7.916560 5.425430 26 C 8.790578 8.490364 9.165935 7.592771 6.952753 27 C 8.979276 8.324911 9.132813 8.116277 6.753315 28 H 6.563083 5.969389 6.234249 7.179455 6.171968 29 H 7.856802 6.807257 7.670797 7.657524 5.575502 30 H 3.935961 3.984649 4.284061 3.485353 3.572632 31 H 9.318581 9.213074 9.779967 8.042954 7.817962 32 H 9.387022 9.032154 9.768075 8.099468 7.342712 33 H 8.831934 8.242006 8.968439 8.091230 6.884710 34 H 6.978035 7.118826 7.540668 5.678022 5.975776 35 H 7.331108 7.340729 7.898004 5.845345 5.865524 36 H 8.038809 7.024185 7.682261 8.316765 6.461142 37 H 4.287253 4.332930 4.294899 4.774255 4.833402 38 H 10.039770 9.290351 10.151152 9.185549 7.646276 39 O 5.251866 4.625394 5.466124 4.388340 2.877996 40 H 5.296923 4.661292 5.475848 4.539887 3.067366 41 O 4.485785 5.190537 5.363932 2.670120 4.396072 42 H 5.345257 6.076054 6.259187 3.417518 5.157262 21 22 23 24 25 21 H 0.000000 22 H 4.281116 0.000000 23 H 2.472590 2.473276 0.000000 24 H 9.506067 7.901839 9.563501 0.000000 25 H 9.283792 7.279816 9.021699 1.744904 0.000000 26 C 9.527468 9.026175 10.135941 2.651648 3.426757 27 C 9.789312 8.694938 10.037010 2.138194 2.222451 28 H 7.058489 6.044009 6.503594 7.373304 6.037365 29 H 8.700170 6.944812 8.397129 3.449497 1.942969 30 H 4.649313 4.719563 5.166567 5.335692 4.976862 31 H 9.971646 9.792005 10.727712 3.707283 4.313858 32 H 10.153609 9.559987 10.772946 2.557575 3.787869 33 H 9.589829 8.600092 9.810637 3.057302 2.577682 34 H 7.596683 7.822637 8.498595 3.898121 4.301863 35 H 8.034225 8.047018 8.938502 3.315298 4.372897 36 H 8.740662 7.009092 8.147211 5.861346 4.285107 37 H 4.725891 4.796495 4.736069 7.143464 6.275492 38 H 10.865309 9.601364 11.045983 2.498269 2.635370 39 O 6.193650 5.227550 6.514875 4.588245 5.244127 40 H 6.217108 5.231940 6.487138 5.418787 6.084552 41 O 5.070602 6.151533 6.411658 6.129367 6.819311 42 H 5.873244 7.024198 7.305741 5.967824 6.828750 26 27 28 29 30 26 C 0.000000 27 C 1.534758 0.000000 28 H 7.301850 6.588114 0.000000 29 H 3.979689 2.763581 4.254934 0.000000 30 H 5.134581 5.209636 4.266730 4.286619 0.000000 31 H 1.090145 2.188399 7.544306 4.544404 5.603865 32 H 1.092033 2.147677 8.296071 4.753472 5.921751 33 H 2.164330 1.093844 5.761800 2.265142 4.941602 34 H 2.196219 3.080260 6.260372 4.200348 3.406910 35 H 2.198952 3.368951 7.607498 4.988497 4.255914 36 H 6.076412 4.968108 2.479097 2.419275 4.923465 37 H 6.904501 6.658123 2.482063 4.922425 2.435569 38 H 2.178297 1.091133 7.367450 3.376835 6.287374 39 O 5.652592 5.968970 7.908326 6.068570 4.198395 40 H 6.575502 6.900334 8.609738 6.942451 4.924342 41 O 6.002450 6.793284 8.160510 7.154747 3.901838 42 H 5.550766 6.520248 8.528836 7.239038 4.280561 31 32 33 34 35 31 H 0.000000 32 H 1.756503 0.000000 33 H 2.441930 3.040602 0.000000 34 H 2.390440 3.017276 3.091716 0.000000 35 H 2.788781 2.356643 3.901281 1.744692 0.000000 36 H 6.390205 6.985483 4.144623 5.803313 6.978251 37 H 7.200944 7.843197 6.049448 5.278384 6.493395 38 H 2.623171 2.406517 1.759881 4.069535 4.196532 39 O 6.559453 5.697720 6.471090 4.932501 4.044283 40 H 7.481655 6.560663 7.420708 5.849915 4.906371 41 O 6.563347 6.211404 7.097515 4.500184 3.919944 42 H 6.033917 5.688065 6.878508 4.123154 3.384153 36 37 38 39 40 36 H 0.000000 37 H 4.279212 0.000000 38 H 5.503939 7.653278 0.000000 39 O 7.747901 6.396136 6.801711 0.000000 40 H 8.550682 7.016717 7.703581 0.959806 0.000000 41 O 8.546865 6.105118 7.762452 2.723126 2.998463 42 H 8.767293 6.559300 7.449271 3.168433 3.541939 41 42 41 O 0.000000 42 H 0.959755 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3769170 0.2111974 0.1542978 Leave Link 202 at Sat Mar 3 12:44:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5107495512 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031649972 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5075845540 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3473 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.85% GePol: Cavity surface area = 389.655 Ang**2 GePol: Cavity volume = 490.230 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151485957 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4924359583 Hartrees. Leave Link 301 at Sat Mar 3 12:44:49 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96401. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.13D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 12:44:52 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 12:44:52 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000014 0.000020 Rot= 1.000000 0.000077 -0.000031 0.000008 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46039085605 Leave Link 401 at Sat Mar 3 12:45:00 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3383. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1926 1765. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-12 for 1603 1524. E= -1479.00426370384 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00426370384 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.94D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00432131446 Delta-E= -0.000057610620 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00432131446 IErMin= 2 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.62D-04 DE=-5.76D-05 OVMax= 4.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.00432503666 Delta-E= -0.000003722200 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00432503666 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.324D-01 0.986D+00 Coeff: -0.183D-01 0.324D-01 0.986D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=5.88D-05 DE=-3.72D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00432519593 Delta-E= -0.000000159276 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00432519593 IErMin= 4 ErrMin= 6.80D-06 ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.117D+00 0.557D+00 0.558D+00 Coeff: 0.224D-02-0.117D+00 0.557D+00 0.558D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=3.42D-05 DE=-1.59D-07 OVMax= 5.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.70D-01 E= -1479.00432527970 Delta-E= -0.000000083763 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00432527970 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 9.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.490D-01 0.107D+00 0.205D+00 0.735D+00 Coeff: 0.269D-02-0.490D-01 0.107D+00 0.205D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.22D-06 DE=-8.38D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.20D-01 7.99D-01 E= -1479.00432528316 Delta-E= -0.000000003464 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00432528316 IErMin= 6 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.631D-02-0.893D-02 0.215D-01 0.228D+00 0.765D+00 Coeff: 0.673D-03-0.631D-02-0.893D-02 0.215D-01 0.228D+00 0.765D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=3.10D-06 DE=-3.46D-09 OVMax= 3.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.26D-01 8.77D-01 CP: 9.63D-01 E= -1479.00432528344 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00432528344 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.376D-02-0.184D-01-0.167D-01 0.887D-02 0.333D+00 Coeff-Com: 0.690D+00 Coeff: -0.491D-04 0.376D-02-0.184D-01-0.167D-01 0.887D-02 0.333D+00 Coeff: 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=6.83D-07 DE=-2.79D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00432528 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473735397595D+03 PE=-7.572419894570D+03 EE= 2.573187735733D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Sat Mar 3 12:59:16 2018, MaxMem= 3087007744 cpu: 10211.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 12:59:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51073975D+02 Leave Link 801 at Sat Mar 3 12:59:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 12:59:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 12:59:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 12:59:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 12:59:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44571 LenP2D= 96401. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 12:59:39 2018, MaxMem= 3087007744 cpu: 259.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 12:59:39 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:04:24 2018, MaxMem= 3087007744 cpu: 3411.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48274371D-01-1.67901972D-01 1.03340851D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000038735 -0.000019685 -0.000067124 2 6 -0.000010863 -0.000001884 -0.000009474 3 6 -0.000038334 0.000211400 -0.000023490 4 6 0.000053990 -0.000220022 -0.000069155 5 6 -0.000043140 0.000196303 0.000006427 6 6 0.000056123 -0.000249360 -0.000043175 7 6 0.000024777 -0.000028024 -0.000057607 8 8 -0.000011576 -0.000040685 -0.000033398 9 14 -0.000014013 -0.000034380 0.000047352 10 1 -0.000002562 -0.000001070 -0.000003110 11 6 0.000014901 -0.000036671 0.000023557 12 6 -0.000024619 0.000010459 -0.000048218 13 6 0.000021606 -0.000000133 0.000032979 14 6 -0.000058691 0.000093204 -0.000020535 15 6 0.000099990 -0.000050812 0.000051523 16 6 -0.000082058 0.000138015 -0.000034630 17 6 0.000078157 -0.000008972 0.000038034 18 6 -0.000006599 0.000088929 -0.000018799 19 1 -0.000007432 0.000013790 -0.000002897 20 1 0.000009929 -0.000013079 0.000009071 21 1 -0.000008193 0.000020887 -0.000008191 22 1 0.000009368 -0.000006172 0.000004071 23 1 -0.000001899 0.000010526 -0.000002352 24 1 -0.000003211 -0.000004659 -0.000007376 25 1 -0.000002912 0.000006194 -0.000008921 26 6 0.000031323 -0.000056949 0.000091164 27 6 0.000003902 0.000020115 0.000053040 28 1 0.000003398 -0.000003479 -0.000003827 29 1 -0.000025881 0.000029176 0.000010855 30 1 0.000018333 -0.000028028 -0.000006469 31 1 0.000002649 -0.000003821 0.000014533 32 1 0.000005102 -0.000010631 0.000005437 33 1 -0.000000707 0.000007021 0.000007568 34 1 -0.000001708 -0.000001771 0.000002501 35 1 0.000004503 -0.000004612 -0.000000384 36 1 -0.000021097 0.000029666 -0.000001695 37 1 0.000029786 -0.000032804 -0.000017224 38 1 0.000000995 0.000000920 0.000005494 39 8 -0.000017511 -0.000020583 0.000015078 40 1 0.000001839 -0.000001075 0.000005837 41 8 -0.000043851 -0.000000253 0.000060250 42 1 -0.000005078 0.000003010 0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249360 RMS 0.000051700 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:04:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 300 Point Number: 168 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450669 -0.263778 -1.160268 2 6 1.621368 -0.440675 0.670990 3 6 2.865432 -0.322073 1.297675 4 6 0.515457 -0.712735 1.481536 5 6 2.997224 -0.457126 2.672327 6 6 0.644954 -0.839873 2.857327 7 6 1.885655 -0.711905 3.460631 8 8 -0.323192 -0.500455 -1.104946 9 14 -1.654379 0.368049 -1.335331 10 1 1.140215 1.034562 -1.594717 11 6 1.509433 -1.865723 -2.101648 12 6 3.265759 0.011522 -1.625683 13 6 -2.412277 0.965642 0.254087 14 6 -3.447123 0.270340 0.884488 15 6 -1.881927 2.085800 0.900607 16 6 -3.932455 0.676476 2.120957 17 6 -2.364005 2.497980 2.134830 18 6 -3.389763 1.790363 2.747511 19 1 -3.877786 -0.597513 0.398397 20 1 -1.074368 2.641409 0.434592 21 1 -4.735234 0.126173 2.595887 22 1 -1.938651 3.367544 2.620117 23 1 -3.766259 2.108488 3.711778 24 1 3.200020 0.453837 -2.628067 25 1 3.796235 0.739805 -1.013309 26 6 2.925850 -2.183084 -2.575939 27 6 3.914256 -1.356403 -1.742193 28 1 1.987004 -0.810520 4.534028 29 1 3.758049 -0.124224 0.726554 30 1 -0.459279 -0.825716 1.038251 31 1 3.134996 -3.251050 -2.511713 32 1 3.031248 -1.895721 -3.624200 33 1 4.037767 -1.813625 -0.756197 34 1 1.119438 -2.605479 -1.400423 35 1 0.786610 -1.801318 -2.912541 36 1 3.975901 -0.359529 3.124483 37 1 -0.236230 -1.038402 3.454242 38 1 4.897824 -1.331467 -2.213938 39 8 -1.213709 1.653467 -2.264930 40 1 -1.898688 2.284022 -2.498240 41 8 -2.821869 -0.533866 -2.053242 42 1 -2.535162 -1.195145 -2.686992 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.72448 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. Point Number169 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:04:24 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450291 -0.263976 -1.160992 2 6 0 1.621321 -0.440636 0.670199 3 6 0 2.864579 -0.316367 1.297343 4 6 0 0.516433 -0.718752 1.480100 5 6 0 2.996568 -0.451677 2.671952 6 6 0 0.646183 -0.846595 2.855802 7 6 0 1.886022 -0.712758 3.459629 8 8 0 -0.323409 -0.501275 -1.105648 9 14 0 -1.654542 0.367675 -1.334781 10 1 0 1.139312 1.034190 -1.595679 11 6 0 1.509822 -1.866685 -2.100986 12 6 0 3.265070 0.011820 -1.626994 13 6 0 -2.411572 0.965650 0.254888 14 6 0 -3.448808 0.272814 0.884047 15 6 0 -1.879221 2.084474 0.902100 16 6 0 -3.934643 0.680126 2.119936 17 6 0 -2.361760 2.497791 2.135750 18 6 0 -3.390033 1.792705 2.747138 19 1 0 -3.881033 -0.593915 0.397347 20 1 0 -1.069826 2.638201 0.437018 21 1 0 -4.739362 0.131801 2.593871 22 1 0 -1.934895 3.366321 2.621560 23 1 0 -3.766974 2.111779 3.710918 24 1 0 3.198845 0.452136 -2.630244 25 1 0 3.795122 0.741746 -1.016227 26 6 0 2.926757 -2.184593 -2.573496 27 6 0 3.914373 -1.355905 -1.740741 28 1 0 1.987478 -0.811720 4.532984 29 1 0 3.756392 -0.113845 0.726597 30 1 0 -0.457619 -0.835821 1.036259 31 1 0 3.136158 -3.252360 -2.506926 32 1 0 3.032903 -1.899356 -3.622258 33 1 0 4.037658 -1.811092 -0.753767 34 1 0 1.118892 -2.605830 -1.399660 35 1 0 0.787912 -1.802762 -2.912741 36 1 0 3.974559 -0.349389 3.124557 37 1 0 -0.234099 -1.050085 3.452366 38 1 0 4.898141 -1.331348 -2.212082 39 8 0 -1.214040 1.653010 -2.264602 40 1 0 -1.898791 2.284313 -2.496554 41 8 0 -2.822773 -0.533851 -2.051982 42 1 0 -2.536704 -1.194712 -2.686456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847625 0.000000 3 C 2.836612 1.398015 0.000000 4 C 2.838006 1.397879 2.389373 0.000000 5 C 4.137350 2.428671 1.387545 2.764581 0.000000 6 C 4.137713 2.427459 2.762466 1.387708 2.390413 7 C 4.662768 2.815144 2.406279 2.407144 1.386330 8 O 1.790359 2.634251 3.996476 2.727402 5.029410 9 Si 3.173197 3.924868 5.274320 3.717124 6.193390 10 H 1.403886 2.746206 3.629067 3.594607 4.885681 11 C 1.858981 3.118575 3.973348 3.889569 5.195536 12 C 1.893843 2.860720 2.969823 4.212217 4.332189 13 C 4.293098 4.291194 5.528839 3.593268 6.090895 14 C 5.335869 5.124543 6.354274 4.130571 6.727880 15 C 4.566970 4.322470 5.331406 3.732468 5.773886 16 C 6.375997 5.850349 6.920916 4.709388 7.044671 17 C 5.746964 5.162085 5.994751 4.365779 6.139915 18 C 6.552263 5.866443 6.757978 4.813863 6.769903 19 H 5.564198 5.511246 6.811043 4.530524 7.245375 20 H 4.162602 4.095837 4.994915 3.856601 5.574750 21 H 7.250341 6.669819 7.726691 5.439422 7.758296 22 H 6.240692 5.563039 6.192794 4.898956 6.236905 23 H 7.523269 6.692871 7.463159 5.597860 7.307275 24 H 2.393524 3.765441 4.016001 5.045913 5.382478 25 H 2.555516 2.994574 2.708896 4.372014 3.957855 26 C 2.804263 3.907315 4.298550 4.938623 5.524726 27 C 2.756831 3.450860 3.378263 4.725016 4.596940 28 H 5.745429 3.897805 3.388813 3.390091 2.147402 29 H 2.983896 2.160672 1.078006 3.380978 2.115625 30 H 2.965643 2.147594 3.372684 1.076790 3.841154 31 H 3.685664 4.504957 4.813135 5.401712 5.889319 32 H 3.352158 4.748222 5.170751 5.810379 6.458651 33 H 3.042017 3.121621 2.795956 4.310730 3.829807 34 H 2.377198 3.037238 3.944983 3.495288 4.974341 35 H 2.423888 3.922680 4.924096 4.532751 6.155680 36 H 4.974450 3.401460 2.138190 3.846986 1.082488 37 H 4.973752 3.399186 3.845032 2.136097 3.377032 38 H 3.759221 4.454039 4.181104 5.762539 5.314470 39 O 3.462867 4.586467 5.762034 4.758423 6.821180 40 H 4.415185 5.463045 6.621698 5.537643 7.626509 41 O 4.373302 5.212381 6.603881 4.864164 7.495801 42 H 4.369146 5.396751 6.768752 5.187328 7.738329 6 7 8 9 10 6 C 0.000000 7 C 1.385539 0.000000 8 O 4.092974 5.076224 0.000000 9 Si 4.932420 6.057168 1.606080 0.000000 10 H 4.857593 5.400513 2.176542 2.884083 0.000000 11 C 5.133830 5.691530 2.493146 3.948751 2.967776 12 C 5.262215 5.319823 3.662273 4.941114 2.359040 13 C 4.404412 5.617538 2.891946 1.859494 4.004757 14 C 4.680795 6.005446 3.784999 2.855098 5.270633 15 C 4.334256 5.342519 3.624596 2.828695 4.056295 16 C 4.884295 6.133110 4.984086 4.151091 6.298903 17 C 4.555339 5.486705 4.863736 4.133054 5.321954 18 C 4.823769 5.884024 5.432356 4.658831 6.320630 19 H 5.157861 6.530743 3.863193 2.980298 5.641519 20 H 4.575916 5.394640 3.576767 2.938784 3.403674 21 H 5.479960 6.734874 5.795504 5.000605 7.274987 22 H 4.946260 5.651606 5.607786 4.972234 5.716177 23 H 5.381371 6.324359 6.471901 5.741372 7.307039 24 H 6.188658 6.337746 3.954701 5.024015 2.377139 25 H 5.237486 5.078733 4.302951 5.471768 2.733974 26 C 6.038919 6.296668 3.943566 5.388579 3.809417 27 C 5.662921 5.618869 4.369500 5.843659 3.665319 28 H 2.147843 1.082672 6.101700 7.006137 6.456569 29 H 3.839771 3.365478 4.489098 5.810280 3.682399 30 H 2.128199 3.373502 2.172026 2.915966 3.601975 31 H 6.383301 6.603952 4.636879 6.117956 4.815836 32 H 6.983553 7.271621 4.421854 5.687190 4.037128 33 H 5.045924 4.856807 4.567094 6.122561 4.147874 34 H 4.628965 5.271138 2.568234 4.066678 3.645351 35 H 5.848969 6.557519 2.488873 3.628545 3.147449 36 H 3.376024 2.146229 6.032431 7.217109 5.677459 37 H 1.082678 2.146801 4.591803 5.190806 5.631448 38 H 6.633068 6.451653 5.401648 6.825980 4.483807 39 O 5.993913 6.926331 2.603333 1.646419 2.523621 40 H 6.702775 7.667030 3.489406 2.254524 3.406531 41 O 6.018123 7.251386 2.672720 1.640698 4.285450 42 H 6.400670 7.587301 2.806864 2.246394 4.435188 11 12 13 14 15 11 C 0.000000 12 C 2.614258 0.000000 13 C 5.380483 6.056033 0.000000 14 C 6.170566 7.172837 1.397039 0.000000 15 C 6.009642 6.095567 1.397873 2.397090 0.000000 16 C 7.344701 8.143831 2.424804 1.389015 2.771296 17 C 7.210252 7.211068 2.426433 2.774699 1.387648 18 C 7.804103 8.160575 2.802270 2.405126 2.402468 19 H 6.076424 7.451956 2.147521 1.083934 3.381685 20 H 5.778412 5.472599 2.151949 3.384442 1.085373 21 H 8.067709 9.049918 3.403637 2.146838 3.854274 22 H 7.845564 7.506165 3.404641 3.857547 2.145408 23 H 8.800625 9.074843 3.885212 3.387363 3.384350 24 H 2.917164 1.097622 6.329650 7.521548 6.397557 25 H 3.633622 1.089396 6.339473 7.503696 6.138490 26 C 1.527100 2.415482 6.813336 7.657759 7.307675 27 C 2.484459 1.518290 7.027783 7.984903 7.237855 28 H 6.734290 6.344745 6.388489 6.636578 6.043395 29 H 4.014319 2.407609 6.279459 7.217285 6.051739 30 H 3.843932 4.655086 2.770157 3.193658 3.250703 31 H 2.174822 3.383159 7.496435 8.202885 8.078197 32 H 2.152931 2.772647 7.272059 8.187655 7.776225 33 H 2.864969 2.163892 7.093677 7.941805 7.275080 34 H 1.091339 3.392617 5.287454 5.862234 6.023763 35 H 1.088203 3.328988 5.285327 6.055858 6.064422 36 H 5.973560 4.817788 7.123693 7.779036 6.717867 37 H 5.877739 6.258731 4.362160 4.322115 4.362997 38 H 3.432147 2.193935 8.049476 9.046044 8.203573 39 O 4.453588 4.812741 2.873043 4.100380 3.264449 40 H 5.385713 5.708399 3.093906 4.228137 3.404580 41 O 4.533236 6.127006 2.781949 3.108519 4.058635 42 H 4.143513 6.019863 3.651619 3.966617 4.905413 16 17 18 19 20 16 C 0.000000 17 C 2.403772 0.000000 18 C 1.388458 1.388628 0.000000 19 H 2.143214 3.858611 3.385048 0.000000 20 H 3.856612 2.138808 3.381550 4.283810 0.000000 21 H 1.082980 3.385376 2.145409 2.467410 4.939590 22 H 3.386188 1.082853 2.146967 4.941462 2.459823 23 H 2.146851 2.145877 1.082943 4.279433 4.274360 24 H 8.573380 7.603929 8.609685 7.770791 5.692849 25 H 8.341978 7.136235 8.178868 7.918682 5.419980 26 C 8.792823 8.489413 9.166781 7.596194 6.949476 27 C 8.980942 8.322740 9.132861 8.119138 6.748167 28 H 6.566577 5.967870 6.236177 7.182643 6.166523 29 H 7.856451 6.799864 7.667393 7.659578 5.563272 30 H 3.944889 3.993445 4.293636 3.490915 3.578088 31 H 9.320329 9.211176 9.780032 8.046309 7.813822 32 H 9.390060 9.032826 9.770089 8.103327 7.341630 33 H 8.833002 8.238224 8.967401 8.093964 6.877541 34 H 6.980206 7.117654 7.541448 5.681222 5.971912 35 H 7.334515 7.341829 7.900433 5.849534 5.864660 36 H 8.038946 7.016632 7.679077 8.319122 6.449371 37 H 4.296862 4.341410 4.305661 4.779263 4.836757 38 H 10.041439 9.288279 10.151227 9.188407 7.641445 39 O 5.250939 4.625366 5.465528 4.387196 2.879262 40 H 5.294346 4.660273 5.473736 4.537415 3.068919 41 O 4.484964 5.190422 5.363413 2.668845 4.396573 42 H 5.345152 6.076088 6.259135 3.417311 5.157425 21 22 23 24 25 21 H 0.000000 22 H 4.281112 0.000000 23 H 2.472578 2.473276 0.000000 24 H 9.508371 7.901215 9.564904 0.000000 25 H 9.286671 7.277017 9.022649 1.744840 0.000000 26 C 9.530831 9.024240 10.136997 2.651338 3.426748 27 C 9.792306 8.691549 10.037356 2.138272 2.222449 28 H 7.064048 6.041075 6.506640 7.374047 6.039419 29 H 8.702005 6.934925 8.394083 3.449576 1.941899 30 H 4.657872 4.727951 5.176290 5.335898 4.978677 31 H 9.974692 9.788967 10.727945 3.707078 4.313849 32 H 10.157459 9.559897 10.775111 2.557566 3.787848 33 H 9.592580 8.594756 9.809925 3.057282 2.577730 34 H 7.600135 7.820640 8.499737 3.897653 4.302963 35 H 8.038413 8.047459 8.941113 3.313151 4.372024 36 H 8.743317 6.998654 8.144478 5.861902 4.285891 37 H 4.736165 4.804954 4.748204 7.144222 6.278025 38 H 10.868278 9.598051 11.046325 2.498656 2.635230 39 O 6.192473 5.227776 6.514199 4.587957 5.242189 40 H 6.214063 5.231361 6.484797 5.418546 6.082066 41 O 5.069552 6.151558 6.411076 6.129147 6.818831 42 H 5.873090 7.024260 7.305672 5.967562 6.828730 26 27 28 29 30 26 C 0.000000 27 C 1.534794 0.000000 28 H 7.298567 6.585491 0.000000 29 H 3.983329 2.766845 4.254958 0.000000 30 H 5.128696 5.205433 4.266868 4.286611 0.000000 31 H 1.090140 2.188423 7.538999 4.548696 5.595449 32 H 1.092030 2.147658 8.293602 4.756472 5.917486 33 H 2.164491 1.093853 5.757752 2.269633 4.935875 34 H 2.196294 3.081130 6.258557 4.205635 3.398826 35 H 2.198985 3.368683 7.606573 4.990902 4.252167 36 H 6.077308 4.968684 2.479094 2.419357 4.923597 37 H 6.898488 6.653699 2.481927 4.922436 2.435866 38 H 2.178303 1.091131 7.364638 3.379607 6.283426 39 O 5.654097 5.968971 7.907704 6.064177 4.202634 40 H 6.577458 6.900386 8.608305 6.936928 4.928791 41 O 6.004499 6.794246 8.159504 7.154182 3.901586 42 H 5.553560 6.522021 8.528494 7.240184 4.279019 31 32 33 34 35 31 H 0.000000 32 H 1.756487 0.000000 33 H 2.442032 3.040652 0.000000 34 H 2.390272 3.017033 3.093216 0.000000 35 H 2.789315 2.356423 3.901550 1.744672 0.000000 36 H 6.390911 6.986317 4.145111 5.806453 6.979683 37 H 7.191787 7.838678 6.043061 5.271914 6.490425 38 H 2.623319 2.406313 1.759907 4.070266 4.196086 39 O 6.560914 5.700795 6.470159 4.932384 4.046018 40 H 7.483687 6.564443 7.419642 5.850050 4.908745 41 O 6.565525 6.214444 7.098043 4.500593 3.922765 42 H 6.037177 5.691465 6.880222 4.124376 3.387330 36 37 38 39 40 36 H 0.000000 37 H 4.279163 0.000000 38 H 5.504268 7.648854 0.000000 39 O 7.744301 6.399275 6.802052 0.000000 40 H 8.545731 7.019904 7.704039 0.959807 0.000000 41 O 8.546011 6.104553 7.763643 2.723158 2.998906 42 H 8.768066 6.558051 7.451216 3.168110 3.542120 41 42 41 O 0.000000 42 H 0.959755 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3769743 0.2111588 0.1543169 Leave Link 202 at Sat Mar 3 13:04:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5062641814 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031659791 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5030982023 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3471 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 389.650 Ang**2 GePol: Cavity volume = 490.209 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151529890 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4879452133 Hartrees. Leave Link 301 at Sat Mar 3 13:04:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44570 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 13:04:28 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:04:28 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000014 0.000020 Rot= 1.000000 0.000076 -0.000031 0.000006 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46042672885 Leave Link 401 at Sat Mar 3 13:04:37 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3387. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 2302 70. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 4.55D-12 for 1604 1525. E= -1479.00428413974 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00428413974 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=5.91D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00434180964 Delta-E= -0.000057669892 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00434180964 IErMin= 2 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.61D-04 DE=-5.77D-05 OVMax= 4.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.34D-06 CP: 1.00D+00 1.11D+00 E= -1479.00434553633 Delta-E= -0.000003726696 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00434553633 IErMin= 3 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.316D-01 0.987D+00 Coeff: -0.182D-01 0.316D-01 0.987D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=5.83D-05 DE=-3.73D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.90D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00434569577 Delta-E= -0.000000159443 Rises=F Damp=F DIIS: error= 6.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00434569577 IErMin= 4 ErrMin= 6.79D-06 ErrMax= 6.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-02-0.118D+00 0.557D+00 0.558D+00 Coeff: 0.225D-02-0.118D+00 0.557D+00 0.558D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=3.39D-05 DE=-1.59D-07 OVMax= 5.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.69D-01 E= -1479.00434577943 Delta-E= -0.000000083656 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00434577943 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 9.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.489D-01 0.107D+00 0.204D+00 0.735D+00 Coeff: 0.269D-02-0.489D-01 0.107D+00 0.204D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.20D-06 DE=-8.37D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.86D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.20D-01 7.99D-01 E= -1479.00434578297 Delta-E= -0.000000003539 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00434578297 IErMin= 6 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.633D-02-0.888D-02 0.217D-01 0.228D+00 0.764D+00 Coeff: 0.674D-03-0.633D-02-0.888D-02 0.217D-01 0.228D+00 0.764D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=3.11D-06 DE=-3.54D-09 OVMax= 3.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.26D-01 8.76D-01 CP: 9.62D-01 E= -1479.00434578308 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00434578308 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.377D-02-0.184D-01-0.167D-01 0.892D-02 0.333D+00 Coeff-Com: 0.689D+00 Coeff: -0.494D-04 0.377D-02-0.184D-01-0.167D-01 0.892D-02 0.333D+00 Coeff: 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=6.74D-07 DE=-1.15D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00434578 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473735346210D+03 PE=-7.572411696359D+03 EE= 2.573184059152D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Sat Mar 3 13:18:46 2018, MaxMem= 3087007744 cpu: 10137.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:18:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49457495D+02 Leave Link 801 at Sat Mar 3 13:18:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:18:47 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:18:47 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:18:47 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:18:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44570 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 13:19:09 2018, MaxMem= 3087007744 cpu: 259.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:19:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:23:54 2018, MaxMem= 3087007744 cpu: 3409.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48304429D-01-1.67264327D-01 1.04183017D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000037454 -0.000019598 -0.000070562 2 6 -0.000011616 -0.000002111 -0.000010558 3 6 -0.000040433 0.000215512 -0.000023587 4 6 0.000055087 -0.000222940 -0.000072098 5 6 -0.000046794 0.000201588 0.000006748 6 6 0.000056080 -0.000252247 -0.000045791 7 6 0.000022502 -0.000027193 -0.000058607 8 8 -0.000011063 -0.000040345 -0.000035690 9 14 -0.000014084 -0.000034895 0.000048565 10 1 -0.000002465 -0.000001073 -0.000003278 11 6 0.000015538 -0.000036726 0.000022501 12 6 -0.000023924 0.000009726 -0.000048477 13 6 0.000022911 -0.000000534 0.000034313 14 6 -0.000058282 0.000093969 -0.000020092 15 6 0.000102036 -0.000052403 0.000053388 16 6 -0.000081909 0.000139222 -0.000034270 17 6 0.000079985 -0.000010046 0.000039832 18 6 -0.000005493 0.000088958 -0.000017772 19 1 -0.000007384 0.000013971 -0.000002857 20 1 0.000010152 -0.000013279 0.000009286 21 1 -0.000008135 0.000021127 -0.000008247 22 1 0.000009526 -0.000006406 0.000004261 23 1 -0.000001867 0.000010569 -0.000002234 24 1 -0.000003083 -0.000004660 -0.000007688 25 1 -0.000002706 0.000006310 -0.000008717 26 6 0.000032406 -0.000057918 0.000092394 27 6 0.000004367 0.000019382 0.000054640 28 1 0.000003172 -0.000003295 -0.000003913 29 1 -0.000026631 0.000029683 0.000011251 30 1 0.000018579 -0.000028503 -0.000006832 31 1 0.000002670 -0.000003967 0.000014714 32 1 0.000005319 -0.000010770 0.000005538 33 1 -0.000000779 0.000006979 0.000007785 34 1 -0.000001769 -0.000001718 0.000002330 35 1 0.000004741 -0.000004564 -0.000000488 36 1 -0.000021506 0.000030337 -0.000001513 37 1 0.000029416 -0.000033042 -0.000017669 38 1 0.000001038 0.000000808 0.000005722 39 8 -0.000020154 -0.000020444 0.000015067 40 1 0.000001828 -0.000001215 0.000006064 41 8 -0.000044626 -0.000001315 0.000063024 42 1 -0.000005195 0.000003067 0.000003516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252247 RMS 0.000052572 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:23:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 300 Point Number: 169 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450291 -0.263976 -1.160992 2 6 1.621321 -0.440636 0.670199 3 6 2.864579 -0.316367 1.297343 4 6 0.516433 -0.718752 1.480100 5 6 2.996568 -0.451677 2.671952 6 6 0.646183 -0.846595 2.855802 7 6 1.886022 -0.712758 3.459629 8 8 -0.323409 -0.501275 -1.105648 9 14 -1.654542 0.367675 -1.334781 10 1 1.139312 1.034190 -1.595679 11 6 1.509822 -1.866685 -2.100986 12 6 3.265070 0.011820 -1.626994 13 6 -2.411572 0.965650 0.254888 14 6 -3.448808 0.272814 0.884047 15 6 -1.879221 2.084474 0.902100 16 6 -3.934643 0.680126 2.119936 17 6 -2.361760 2.497791 2.135750 18 6 -3.390033 1.792705 2.747138 19 1 -3.881033 -0.593915 0.397347 20 1 -1.069826 2.638201 0.437018 21 1 -4.739362 0.131801 2.593871 22 1 -1.934895 3.366321 2.621560 23 1 -3.766974 2.111779 3.710918 24 1 3.198845 0.452136 -2.630244 25 1 3.795122 0.741746 -1.016227 26 6 2.926757 -2.184593 -2.573496 27 6 3.914373 -1.355905 -1.740741 28 1 1.987478 -0.811720 4.532984 29 1 3.756392 -0.113845 0.726597 30 1 -0.457619 -0.835821 1.036259 31 1 3.136158 -3.252360 -2.506926 32 1 3.032903 -1.899356 -3.622258 33 1 4.037658 -1.811092 -0.753767 34 1 1.118892 -2.605830 -1.399660 35 1 0.787912 -1.802762 -2.912741 36 1 3.974559 -0.349389 3.124557 37 1 -0.234099 -1.050085 3.452366 38 1 4.898141 -1.331348 -2.212082 39 8 -1.214040 1.653010 -2.264602 40 1 -1.898791 2.284313 -2.496554 41 8 -2.822773 -0.533851 -2.051982 42 1 -2.536704 -1.194712 -2.686456 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.83598 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. Point Number170 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:23:54 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449933 -0.264170 -1.161740 2 6 0 1.621264 -0.440594 0.669385 3 6 0 2.863673 -0.310643 1.297019 4 6 0 0.517416 -0.724754 1.478615 5 6 0 2.995825 -0.446188 2.671591 6 6 0 0.647387 -0.853283 2.854232 7 6 0 1.886317 -0.713563 3.458616 8 8 0 -0.323610 -0.502078 -1.106383 9 14 0 -1.654705 0.367300 -1.334225 10 1 0 1.138441 1.033820 -1.596678 11 6 0 1.510224 -1.867633 -2.100360 12 6 0 3.264412 0.012099 -1.628292 13 6 0 -2.410848 0.965646 0.255710 14 6 0 -3.450454 0.275267 0.883626 15 6 0 -1.876504 2.083132 0.903621 16 6 0 -3.936790 0.683746 2.118939 17 6 0 -2.359498 2.497573 2.136703 18 6 0 -3.390271 1.795011 2.746797 19 1 0 -3.884232 -0.590334 0.396313 20 1 0 -1.065285 2.634983 0.439476 21 1 0 -4.743438 0.137398 2.591874 22 1 0 -1.931128 3.365066 2.623043 23 1 0 -3.767654 2.115030 3.710092 24 1 0 3.197735 0.450422 -2.632403 25 1 0 3.794040 0.743649 -1.019119 26 6 0 2.927680 -2.186103 -2.571059 27 6 0 3.914500 -1.355431 -1.739270 28 1 0 1.987859 -0.812855 4.531932 29 1 0 3.754672 -0.103447 0.726675 30 1 0 -0.455922 -0.845908 1.034192 31 1 0 3.137316 -3.253670 -2.502146 32 1 0 3.034604 -1.902985 -3.620312 33 1 0 4.037527 -1.808590 -0.751320 34 1 0 1.118329 -2.606168 -1.398951 35 1 0 0.789246 -1.804170 -2.912990 36 1 0 3.973094 -0.339191 3.124669 37 1 0 -0.231983 -1.061725 3.450418 38 1 0 4.898481 -1.331266 -2.210183 39 8 0 -1.214413 1.652561 -2.264278 40 1 0 -1.898945 2.284611 -2.494842 41 8 0 -2.823679 -0.533855 -2.050688 42 1 0 -2.538252 -1.194296 -2.685885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847566 0.000000 3 C 2.836603 1.397996 0.000000 4 C 2.837816 1.397884 2.389432 0.000000 5 C 4.137310 2.428636 1.387546 2.764652 0.000000 6 C 4.137531 2.427407 2.762479 1.387708 2.390449 7 C 4.662625 2.815061 2.406256 2.407160 1.386327 8 O 1.790285 2.634324 3.996468 2.727475 5.029399 9 Si 3.172898 3.924171 5.272456 3.717897 6.191587 10 H 1.403915 2.746280 3.627325 3.596621 4.884507 11 C 1.858961 3.117733 3.974698 3.885988 5.196058 12 C 1.893761 2.860802 2.970219 4.212103 4.332570 13 C 4.292696 4.290287 5.525740 3.595507 6.087845 14 C 5.337444 5.126469 6.354714 4.134979 6.728434 15 C 4.565164 4.319541 5.324866 3.734393 5.767388 16 C 6.377945 5.852974 6.921752 4.715277 7.045802 17 C 5.746191 5.160650 5.989378 4.369565 6.134437 18 C 6.553202 5.867627 6.756289 4.819493 6.768371 19 H 5.566617 5.514297 6.813495 4.534749 7.247954 20 H 4.158762 4.090181 4.984857 3.856499 5.564940 21 H 7.253187 6.673790 7.729523 5.446030 7.761644 22 H 6.239191 5.560514 6.185409 4.902215 6.229196 23 H 7.524529 6.694590 7.461990 5.604077 7.306364 24 H 2.393387 3.765763 4.016363 5.046346 5.383031 25 H 2.555558 2.995736 2.709541 4.373917 3.959065 26 C 2.804237 3.905637 4.299241 4.934042 5.524248 27 C 2.756535 3.449273 3.378591 4.721517 4.596344 28 H 5.745287 3.897722 3.388794 3.390090 2.147396 29 H 2.983918 2.160644 1.078009 3.381016 2.115660 30 H 2.965269 2.147571 3.372728 1.076836 3.841276 31 H 3.685249 4.502268 4.813517 5.394975 5.888083 32 H 3.352831 4.747381 5.171549 5.807196 6.458468 33 H 3.041270 3.118998 2.795975 4.305635 3.828525 34 H 2.377222 3.036556 3.947647 3.490158 4.975923 35 H 2.423837 3.922373 4.925246 4.530478 6.156350 36 H 4.974462 3.401442 2.138208 3.847059 1.082490 37 H 4.973624 3.399187 3.845040 2.136154 3.377011 38 H 3.759044 4.452568 4.181218 5.759238 5.313678 39 O 3.462396 4.585710 5.759148 4.760263 6.818625 40 H 4.414570 5.461772 6.617861 5.539263 7.622865 41 O 4.373410 5.212006 6.603252 4.863675 7.494946 42 H 4.369642 5.396987 6.769428 5.186582 7.738747 6 7 8 9 10 6 C 0.000000 7 C 1.385550 0.000000 8 O 4.093000 5.076191 0.000000 9 Si 4.932811 6.056272 1.606096 0.000000 10 H 4.859310 5.400801 2.176457 2.883539 0.000000 11 C 5.130436 5.689950 2.493126 3.949514 2.968223 12 C 5.262199 5.319996 3.662058 4.940684 2.358955 13 C 4.406089 5.616402 2.892416 1.859479 4.004178 14 C 4.684999 6.007453 3.787025 2.855179 5.271174 15 C 4.335602 5.339319 3.624211 2.828644 4.054928 16 C 4.890582 6.136431 4.986377 4.151192 6.299709 17 C 4.558995 5.485052 4.864191 4.133054 5.321304 18 C 4.829874 5.885747 5.433969 4.658894 6.320951 19 H 5.161984 6.533921 3.865735 2.980371 5.642440 20 H 4.575182 5.388870 3.575040 2.938676 3.400890 21 H 5.487374 6.740107 5.798355 5.000738 7.276266 22 H 4.949410 5.648565 5.607810 4.972221 5.715156 23 H 5.388502 6.327050 6.473725 5.741449 7.307570 24 H 6.189271 6.338389 3.954220 5.023778 2.377766 25 H 5.239701 5.080647 4.302846 5.470809 2.733125 26 C 6.034064 6.293630 3.943615 5.389608 3.810341 27 C 5.659191 5.616363 4.369249 5.843622 3.665428 28 H 2.147831 1.082672 6.101645 7.005201 6.456902 29 H 3.839789 3.365485 4.489030 5.807777 3.679131 30 H 2.128354 3.373638 2.172046 2.918622 3.605114 31 H 6.375923 6.599077 4.636531 6.118736 4.816424 32 H 6.980000 7.269423 4.422667 5.689465 4.039227 33 H 5.040404 4.852870 4.566460 6.121747 4.147122 34 H 4.624280 5.269508 2.567485 4.066377 3.645410 35 H 5.846808 6.556703 2.489523 3.630521 3.147826 36 H 3.376056 2.146232 6.032412 7.214776 5.675520 37 H 1.082671 2.146737 4.591953 5.192211 5.634052 38 H 6.629372 6.449028 5.401496 6.826176 4.484185 39 O 5.995390 6.925647 2.603213 1.646436 2.522787 40 H 6.703938 7.665567 3.489289 2.254499 3.405421 41 O 6.017356 7.250433 2.672652 1.640701 4.285105 42 H 6.399803 7.587015 2.806890 2.246380 4.434969 11 12 13 14 15 11 C 0.000000 12 C 2.614080 0.000000 13 C 5.380830 6.055352 0.000000 14 C 6.172886 7.174150 1.397026 0.000000 15 C 6.008524 6.093339 1.397886 2.397101 0.000000 16 C 7.347243 8.145561 2.424786 1.389020 2.771291 17 C 7.209887 7.209794 2.426432 2.774713 1.387637 18 C 7.805430 8.161188 2.802255 2.405130 2.402457 19 H 6.079886 7.454197 2.147487 1.083929 3.381678 20 H 5.775601 5.468224 2.151975 3.384459 1.085379 21 H 8.071276 9.052689 3.403621 2.146841 3.854269 22 H 7.844397 7.503991 3.404646 3.857561 2.145403 23 H 8.802212 9.075826 3.885197 3.387366 3.384338 24 H 2.916186 1.097638 6.329522 7.522736 6.396648 25 H 3.633688 1.089387 6.338383 7.504833 6.135651 26 C 1.527142 2.415427 6.813517 7.659882 7.306158 27 C 2.484609 1.518245 7.026904 7.986321 7.234938 28 H 6.732606 6.344959 6.387312 6.638479 6.040255 29 H 4.017714 2.408231 6.275221 7.216780 6.043392 30 H 3.838628 4.654662 2.776598 3.201082 3.257971 31 H 2.174847 3.383048 7.496033 8.204606 8.075834 32 H 2.152961 2.772815 7.273619 8.190618 7.776509 33 H 2.865424 2.163722 7.091687 7.942630 7.270495 34 H 1.091324 3.393168 5.286856 5.864010 6.021661 35 H 1.088212 3.328022 5.287073 6.059160 6.064970 36 H 5.975181 4.818328 7.119567 7.778747 6.709583 37 H 5.873321 6.258688 4.366216 4.328340 4.368151 38 H 3.432206 2.193947 8.048771 9.047504 8.200872 39 O 4.454467 4.812013 2.872916 4.099527 3.264864 40 H 5.386945 5.707493 3.093097 4.225954 3.404504 41 O 4.534770 6.127098 2.781798 3.107688 4.058780 42 H 4.145645 6.020365 3.651652 3.966502 4.905507 16 17 18 19 20 16 C 0.000000 17 C 2.403775 0.000000 18 C 1.388452 1.388632 0.000000 19 H 2.143242 3.858619 3.385063 0.000000 20 H 3.856613 2.138796 3.381544 4.283806 0.000000 21 H 1.082980 3.385377 2.145401 2.467452 4.939591 22 H 3.386189 1.082853 2.146970 4.941470 2.459811 23 H 2.146845 2.145878 1.082943 4.279453 4.274350 24 H 8.575030 7.603817 8.610780 7.772421 5.690526 25 H 8.343664 7.134527 8.179352 7.920783 5.414580 26 C 8.795059 8.488468 9.167626 7.599599 6.946219 27 C 8.982582 8.320569 9.132895 8.121964 6.743041 28 H 6.569918 5.966202 6.237944 7.185702 6.160963 29 H 7.855996 6.792390 7.663892 7.661530 5.550988 30 H 3.953854 4.002249 4.303240 3.496500 3.583519 31 H 9.322052 9.209271 9.780080 8.049630 7.809688 32 H 9.393110 9.033519 9.772117 8.107195 7.340581 33 H 8.834017 8.234418 8.966323 8.096633 6.870373 34 H 6.982358 7.116481 7.542220 5.684380 5.968052 35 H 7.337947 7.342955 7.902890 5.853741 5.863821 36 H 8.038915 7.008924 7.675724 8.321332 6.437486 37 H 4.306402 4.349801 4.316341 4.784212 4.840022 38 H 10.043086 9.286209 10.151289 9.191237 7.636644 39 O 5.250003 4.625354 5.464936 4.386029 2.880569 40 H 5.291744 4.659257 5.471613 4.534914 3.070501 41 O 4.484123 5.190304 5.362882 2.667541 4.397090 42 H 5.345024 6.076118 6.259068 3.417071 5.157605 21 22 23 24 25 21 H 0.000000 22 H 4.281109 0.000000 23 H 2.472568 2.473275 0.000000 24 H 9.510693 7.900639 9.566336 0.000000 25 H 9.289529 7.274250 9.023598 1.744777 0.000000 26 C 9.534180 9.022316 10.138051 2.651029 3.426740 27 C 9.795267 8.688167 10.037686 2.138351 2.222446 28 H 7.069453 6.037991 6.509520 7.374779 6.041454 29 H 8.703727 6.924964 8.390936 3.449689 1.940855 30 H 4.666483 4.736347 5.186054 5.336065 4.980457 31 H 9.977709 9.785926 10.728161 3.706873 4.313840 32 H 10.161317 9.559830 10.777290 2.557558 3.787826 33 H 9.595268 8.589406 9.809171 3.057263 2.577776 34 H 7.603563 7.818648 8.500874 3.897187 4.304065 35 H 8.042625 8.047925 8.943751 3.311002 4.371146 36 H 8.745795 6.988060 8.141565 5.862469 4.286675 37 H 4.746390 4.813327 4.760269 7.144946 6.280525 38 H 10.871216 9.594747 11.046651 2.499043 2.635090 39 O 6.191280 5.228026 6.513525 4.587777 5.240337 40 H 6.210986 5.230791 6.482441 5.418424 6.079671 41 O 5.068475 6.151584 6.410480 6.128998 6.818383 42 H 5.872904 7.024322 7.305586 5.967369 6.828737 26 27 28 29 30 26 C 0.000000 27 C 1.534830 0.000000 28 H 7.295310 6.582881 0.000000 29 H 3.987031 2.770180 4.254982 0.000000 30 H 5.122764 5.201182 4.267007 4.286597 0.000000 31 H 1.090135 2.188448 7.533730 4.553056 5.586981 32 H 1.092026 2.147639 8.291149 4.759531 5.913171 33 H 2.164653 1.093862 5.753728 2.274201 4.930101 34 H 2.196369 3.082001 6.256791 4.210962 3.390718 35 H 2.199020 3.368412 7.605673 4.993333 4.248407 36 H 6.078264 4.969314 2.479093 2.419434 4.923722 37 H 6.892451 6.649244 2.481796 4.922448 2.436160 38 H 2.178310 1.091128 7.361833 3.382451 6.279424 39 O 5.655651 5.969037 7.907041 6.059799 4.206846 40 H 6.579468 6.900503 8.606805 6.931406 4.933208 41 O 6.006566 6.795221 8.158408 7.153579 3.901299 42 H 5.556372 6.523806 8.528075 7.241299 4.277434 31 32 33 34 35 31 H 0.000000 32 H 1.756472 0.000000 33 H 2.442135 3.040704 0.000000 34 H 2.390105 3.016789 3.094716 0.000000 35 H 2.789852 2.356205 3.901816 1.744652 0.000000 36 H 6.391695 6.987202 4.145671 5.809648 6.981145 37 H 7.182605 7.834126 6.036649 5.265456 6.487457 38 H 2.623467 2.406109 1.759932 4.070997 4.195639 39 O 6.562410 5.703936 6.469272 4.932266 4.047773 40 H 7.485755 6.568299 7.418616 5.850183 4.911145 41 O 6.567698 6.217533 7.098552 4.500963 3.925620 42 H 6.040434 5.694920 6.881915 4.125550 3.390540 36 37 38 39 40 36 H 0.000000 37 H 4.279117 0.000000 38 H 5.504653 7.644391 0.000000 39 O 7.740675 6.402364 6.802471 0.000000 40 H 8.540731 7.023022 7.704583 0.959808 0.000000 41 O 8.545076 6.103908 7.764860 2.723191 2.999358 42 H 8.768772 6.556726 7.453190 3.167791 3.542316 41 42 41 O 0.000000 42 H 0.959754 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3770334 0.2111211 0.1543369 Leave Link 202 at Sat Mar 3 13:23:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5039468295 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031669680 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5007798614 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 389.639 Ang**2 GePol: Cavity volume = 490.183 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151575580 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4856223034 Hartrees. Leave Link 301 at Sat Mar 3 13:23:55 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44569 LenP2D= 96396. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.14D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 13:23:58 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:23:58 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000013 0.000021 Rot= 1.000000 0.000076 -0.000031 0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46046294271 Leave Link 401 at Sat Mar 3 13:24:07 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 1997 1725. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-12 for 1676 1528. E= -1479.00430493439 DIIS: error= 3.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00430493439 IErMin= 1 ErrMin= 3.03D-04 ErrMax= 3.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=5.89D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00436263181 Delta-E= -0.000057697415 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00436263181 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.60D-04 DE=-5.77D-05 OVMax= 4.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.11D+00 E= -1479.00436636044 Delta-E= -0.000003728635 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00436636044 IErMin= 3 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.308D-01 0.987D+00 Coeff: -0.182D-01 0.308D-01 0.987D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=5.77D-05 DE=-3.73D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00436651975 Delta-E= -0.000000159308 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00436651975 IErMin= 4 ErrMin= 6.86D-06 ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.118D+00 0.558D+00 0.558D+00 Coeff: 0.227D-02-0.118D+00 0.558D+00 0.558D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=3.35D-05 DE=-1.59D-07 OVMax= 5.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.69D-01 E= -1479.00436660315 Delta-E= -0.000000083394 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00436660315 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 9.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.488D-01 0.106D+00 0.204D+00 0.736D+00 Coeff: 0.269D-02-0.488D-01 0.106D+00 0.204D+00 0.736D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.19D-06 DE=-8.34D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.84D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00436660688 Delta-E= -0.000000003733 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00436660688 IErMin= 6 ErrMin= 3.65D-07 ErrMax= 3.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.636D-02-0.881D-02 0.219D-01 0.229D+00 0.763D+00 Coeff: 0.676D-03-0.636D-02-0.881D-02 0.219D-01 0.229D+00 0.763D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=3.10D-06 DE=-3.73D-09 OVMax= 3.36D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.25D-01 8.76D-01 CP: 9.62D-01 E= -1479.00436660702 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00436660702 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-04 0.377D-02-0.184D-01-0.167D-01 0.900D-02 0.334D+00 Coeff-Com: 0.689D+00 Coeff: -0.498D-04 0.377D-02-0.184D-01-0.167D-01 0.900D-02 0.334D+00 Coeff: 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=6.64D-07 DE=-1.37D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00436661 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473735301019D+03 PE=-7.572407859082D+03 EE= 2.573182569153D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Sat Mar 3 13:38:17 2018, MaxMem= 3087007744 cpu: 10142.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:38:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47739114D+02 Leave Link 801 at Sat Mar 3 13:38:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:38:17 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:38:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:38:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:38:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44569 LenP2D= 96396. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 13:38:40 2018, MaxMem= 3087007744 cpu: 259.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:38:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 13:43:24 2018, MaxMem= 3087007744 cpu: 3402.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48344115D-01-1.66627224D-01 1.05032935D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000036294 -0.000019648 -0.000073953 2 6 -0.000011843 -0.000002050 -0.000011837 3 6 -0.000042848 0.000219491 -0.000023368 4 6 0.000055896 -0.000225603 -0.000074791 5 6 -0.000050738 0.000206091 0.000007393 6 6 0.000055685 -0.000254802 -0.000048599 7 6 0.000021250 -0.000025598 -0.000059680 8 8 -0.000010632 -0.000039718 -0.000038140 9 14 -0.000014254 -0.000035421 0.000049647 10 1 -0.000002389 -0.000001061 -0.000003461 11 6 0.000016149 -0.000036842 0.000021550 12 6 -0.000023202 0.000009073 -0.000048745 13 6 0.000024117 -0.000000910 0.000035504 14 6 -0.000057740 0.000094615 -0.000019567 15 6 0.000104005 -0.000054017 0.000055038 16 6 -0.000081408 0.000140205 -0.000033651 17 6 0.000082041 -0.000011170 0.000041747 18 6 -0.000004132 0.000088662 -0.000016744 19 1 -0.000007293 0.000014218 -0.000002828 20 1 0.000010249 -0.000013529 0.000009509 21 1 -0.000008089 0.000021316 -0.000008243 22 1 0.000009655 -0.000006674 0.000004429 23 1 -0.000001814 0.000010579 -0.000002067 24 1 -0.000002946 -0.000004695 -0.000007896 25 1 -0.000002547 0.000006386 -0.000008587 26 6 0.000033363 -0.000058816 0.000093637 27 6 0.000004833 0.000018767 0.000056079 28 1 0.000002989 -0.000003114 -0.000004035 29 1 -0.000027168 0.000030172 0.000011451 30 1 0.000018480 -0.000029270 -0.000007044 31 1 0.000002689 -0.000004138 0.000014894 32 1 0.000005526 -0.000010897 0.000005583 33 1 -0.000000824 0.000006916 0.000007997 34 1 -0.000001817 -0.000001687 0.000002152 35 1 0.000004973 -0.000004539 -0.000000571 36 1 -0.000022220 0.000030825 -0.000001420 37 1 0.000028794 -0.000033063 -0.000018076 38 1 0.000001084 0.000000712 0.000005931 39 8 -0.000022678 -0.000020252 0.000015095 40 1 0.000001866 -0.000001390 0.000006302 41 8 -0.000045459 -0.000002217 0.000065663 42 1 -0.000005308 0.000003093 0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254802 RMS 0.000053378 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 13:43:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 300 Point Number: 170 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449933 -0.264170 -1.161740 2 6 1.621264 -0.440594 0.669385 3 6 2.863673 -0.310643 1.297019 4 6 0.517416 -0.724754 1.478615 5 6 2.995825 -0.446188 2.671591 6 6 0.647387 -0.853283 2.854232 7 6 1.886317 -0.713563 3.458616 8 8 -0.323610 -0.502078 -1.106383 9 14 -1.654705 0.367300 -1.334225 10 1 1.138441 1.033820 -1.596678 11 6 1.510224 -1.867633 -2.100360 12 6 3.264412 0.012099 -1.628292 13 6 -2.410848 0.965646 0.255710 14 6 -3.450454 0.275267 0.883626 15 6 -1.876504 2.083132 0.903621 16 6 -3.936790 0.683746 2.118939 17 6 -2.359498 2.497573 2.136703 18 6 -3.390271 1.795011 2.746797 19 1 -3.884232 -0.590334 0.396313 20 1 -1.065285 2.634983 0.439476 21 1 -4.743438 0.137398 2.591874 22 1 -1.931128 3.365066 2.623043 23 1 -3.767654 2.115030 3.710092 24 1 3.197735 0.450422 -2.632403 25 1 3.794040 0.743649 -1.019119 26 6 2.927680 -2.186103 -2.571059 27 6 3.914500 -1.355431 -1.739270 28 1 1.987859 -0.812855 4.531932 29 1 3.754672 -0.103447 0.726675 30 1 -0.455922 -0.845908 1.034192 31 1 3.137316 -3.253670 -2.502146 32 1 3.034604 -1.902985 -3.620312 33 1 4.037527 -1.808590 -0.751320 34 1 1.118329 -2.606168 -1.398951 35 1 0.789246 -1.804170 -2.912990 36 1 3.973094 -0.339191 3.124669 37 1 -0.231983 -1.061725 3.450418 38 1 4.898481 -1.331266 -2.210183 39 8 -1.214413 1.652561 -2.264278 40 1 -1.898945 2.284611 -2.494842 41 8 -2.823679 -0.533855 -2.050688 42 1 -2.538252 -1.194296 -2.685885 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 18.94747 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. Point Number171 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 13:43:24 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449592 -0.264361 -1.162511 2 6 0 1.621196 -0.440550 0.668550 3 6 0 2.862710 -0.304901 1.296704 4 6 0 0.518402 -0.730745 1.477082 5 6 0 2.994992 -0.440663 2.671242 6 6 0 0.648565 -0.859932 2.852619 7 6 0 1.886543 -0.714314 3.457592 8 8 0 -0.323797 -0.502863 -1.107153 9 14 0 -1.654869 0.366927 -1.333666 10 1 0 1.137602 1.033452 -1.597712 11 6 0 1.510636 -1.868570 -2.099764 12 6 0 3.263784 0.012359 -1.629579 13 6 0 -2.410104 0.965630 0.256551 14 6 0 -3.452063 0.277700 0.883227 15 6 0 -1.873776 2.081771 0.905169 16 6 0 -3.938890 0.687336 2.117969 17 6 0 -2.357212 2.497323 2.137692 18 6 0 -3.390467 1.797280 2.746491 19 1 0 -3.887386 -0.586769 0.395294 20 1 0 -1.060745 2.631753 0.441964 21 1 0 -4.747457 0.142961 2.589902 22 1 0 -1.927344 3.363773 2.624567 23 1 0 -3.768284 2.118233 3.709304 24 1 0 3.196684 0.448694 -2.634544 25 1 0 3.792985 0.745516 -1.021985 26 6 0 2.928618 -2.187616 -2.568624 27 6 0 3.914637 -1.354981 -1.737782 28 1 0 1.988147 -0.813912 4.530874 29 1 0 3.752886 -0.093030 0.726785 30 1 0 -0.454192 -0.855996 1.032054 31 1 0 3.138469 -3.254981 -2.497371 32 1 0 3.036346 -1.906614 -3.618361 33 1 0 4.037378 -1.806116 -0.748861 34 1 0 1.117753 -2.606495 -1.398290 35 1 0 0.790609 -1.805550 -2.913284 36 1 0 3.971503 -0.328944 3.124819 37 1 0 -0.229888 -1.073306 3.448399 38 1 0 4.898840 -1.331218 -2.208246 39 8 0 -1.214826 1.652121 -2.263958 40 1 0 -1.899147 2.284915 -2.493107 41 8 0 -2.824589 -0.533874 -2.049362 42 1 0 -2.539808 -1.193894 -2.685285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847505 0.000000 3 C 2.836597 1.397975 0.000000 4 C 2.837619 1.397889 2.389489 0.000000 5 C 4.137271 2.428599 1.387547 2.764717 0.000000 6 C 4.137344 2.427355 2.762493 1.387708 2.390482 7 C 4.662482 2.814980 2.406234 2.407176 1.386323 8 O 1.790211 2.634388 3.996441 2.727545 5.029364 9 Si 3.172616 3.923454 5.270552 3.718642 6.189725 10 H 1.403943 2.746359 3.625580 3.598633 4.883327 11 C 1.858939 3.116894 3.976073 3.882397 5.196608 12 C 1.893679 2.860877 2.970631 4.211968 4.332960 13 C 4.292304 4.289343 5.522566 3.597712 6.084690 14 C 5.339017 5.128346 6.355057 4.139351 6.728861 15 C 4.563377 4.316587 5.318252 3.736288 5.760780 16 C 6.379891 5.855553 6.922484 4.721138 7.046788 17 C 5.745432 5.159186 5.983921 4.373326 6.128827 18 C 6.554146 5.868772 6.754500 4.825097 6.766693 19 H 5.569025 5.517294 6.815848 4.538939 7.250408 20 H 4.154951 4.084507 4.974739 3.856368 5.555036 21 H 7.256027 6.677711 7.732244 5.452615 7.764841 22 H 6.237709 5.557968 6.177945 4.905453 6.221358 23 H 7.525794 6.696272 7.460718 5.610274 7.305301 24 H 2.393253 3.766079 4.016734 5.046756 5.383587 25 H 2.555601 2.996886 2.710186 4.375795 3.960270 26 C 2.804207 3.903957 4.299967 4.929437 5.523807 27 C 2.756236 3.447679 3.378953 4.717991 4.595783 28 H 5.745145 3.897641 3.388777 3.390090 2.147390 29 H 2.983950 2.160617 1.078012 3.381052 2.115695 30 H 2.964884 2.147549 3.372771 1.076883 3.841394 31 H 3.684829 4.499577 4.813940 5.388209 5.886895 32 H 3.353503 4.746535 5.172378 5.803985 6.458315 33 H 3.040518 3.116370 2.796037 4.300516 3.827289 34 H 2.377246 3.035886 3.950342 3.485029 4.977545 35 H 2.423783 3.922069 4.926412 4.528202 6.157041 36 H 4.974476 3.401420 2.138225 3.847127 1.082491 37 H 4.973484 3.399185 3.845049 2.136206 3.376990 38 H 3.758864 4.451089 4.181366 5.755905 5.312921 39 O 3.461966 4.584963 5.756261 4.762091 6.816048 40 H 4.413994 5.460498 6.614008 5.540862 7.619178 41 O 4.373530 5.211599 6.602572 4.863143 7.494019 42 H 4.370146 5.397193 6.770062 5.185794 7.739105 6 7 8 9 10 6 C 0.000000 7 C 1.385563 0.000000 8 O 4.093016 5.076141 0.000000 9 Si 4.933151 6.055315 1.606112 0.000000 10 H 4.861019 5.401084 2.176373 2.883031 0.000000 11 C 5.127047 5.688394 2.493106 3.950288 2.968660 12 C 5.262163 5.320166 3.661847 4.940287 2.358876 13 C 4.407687 5.615163 2.892894 1.859467 4.003638 14 C 4.689122 6.009340 3.789055 2.855256 5.271741 15 C 4.336863 5.336005 3.623838 2.828602 4.053614 16 C 4.896785 6.139616 4.988675 4.151289 6.300544 17 C 4.562563 5.483266 4.864659 4.133061 5.320703 18 C 4.835889 5.887325 5.435594 4.658958 6.321308 19 H 5.166035 6.536987 3.868276 2.980432 5.643377 20 H 4.574371 5.383000 3.573328 2.938585 3.398173 21 H 5.494713 6.745203 5.801213 5.000865 7.277569 22 H 4.952475 5.645393 5.607849 4.972217 5.714187 23 H 5.395548 6.329593 6.475561 5.741528 7.308139 24 H 6.189861 6.339021 3.953755 5.023598 2.378399 25 H 5.241889 5.082543 4.302744 5.469880 2.732294 26 C 6.029200 6.290614 3.943665 5.390655 3.811258 27 C 5.655447 5.613870 4.368996 5.843601 3.665536 28 H 2.147822 1.082671 6.101573 7.004198 6.457225 29 H 3.839807 3.365493 4.488946 5.805242 3.675862 30 H 2.128508 3.373774 2.172075 2.921267 3.608253 31 H 6.368537 6.594232 4.636178 6.119519 4.817002 32 H 6.976433 7.267237 4.423488 5.691776 4.041316 33 H 5.034876 4.848956 4.565817 6.120930 4.146371 34 H 4.619616 5.267920 2.566729 4.066061 3.645460 35 H 5.844656 6.555908 2.490181 3.632521 3.148184 36 H 3.376086 2.146230 6.032366 7.212377 5.673572 37 H 1.082664 2.146681 4.592089 5.193553 5.636639 38 H 6.625654 6.446412 5.401344 6.826396 4.484565 39 O 5.996832 6.924929 2.603091 1.646451 2.522013 40 H 6.705049 7.664049 3.489169 2.254473 3.404370 41 O 6.016522 7.249405 2.672579 1.640704 4.284794 42 H 6.398877 7.586667 2.806907 2.246365 4.434775 11 12 13 14 15 11 C 0.000000 12 C 2.613904 0.000000 13 C 5.381181 6.054686 0.000000 14 C 6.175200 7.175459 1.397014 0.000000 15 C 6.007417 6.091137 1.397900 2.397111 0.000000 16 C 7.349780 8.147284 2.424770 1.389025 2.771286 17 C 7.209528 7.208535 2.426432 2.774727 1.387626 18 C 7.806757 8.161801 2.802240 2.405134 2.402447 19 H 6.083336 7.456427 2.147453 1.083924 3.381671 20 H 5.772806 5.463889 2.152003 3.384477 1.085384 21 H 8.074835 9.055444 3.403605 2.146844 3.854264 22 H 7.843241 7.501837 3.404651 3.857575 2.145398 23 H 8.803799 9.076804 3.885183 3.387369 3.384326 24 H 2.915212 1.097655 6.329434 7.523949 6.395786 25 H 3.633755 1.089378 6.337305 7.505959 6.132837 26 C 1.527185 2.415373 6.813701 7.661994 7.304648 27 C 2.484759 1.518201 7.026020 7.987717 7.232025 28 H 6.730950 6.345168 6.386018 6.640244 6.036983 29 H 4.021145 2.408896 6.270912 7.216177 6.034974 30 H 3.833293 4.654210 2.783041 3.208528 3.265240 31 H 2.174872 3.382939 7.495619 8.206302 8.073463 32 H 2.152992 2.772983 7.275201 8.193593 7.776814 33 H 2.865879 2.163553 7.089672 7.943408 7.265895 34 H 1.091309 3.393721 5.286242 5.865759 6.019553 35 H 1.088220 3.327053 5.288843 6.062482 6.065541 36 H 5.976837 4.818886 7.115321 7.778309 6.701170 37 H 5.868900 6.258616 4.370182 4.334483 4.373202 38 H 3.432264 2.193960 8.048068 9.048945 8.198181 39 O 4.455375 4.811362 2.872791 4.098663 3.265299 40 H 5.388207 5.706667 3.092282 4.223753 3.404437 41 O 4.536312 6.127224 2.781644 3.106840 4.058928 42 H 4.147784 6.020900 3.651680 3.966368 4.905603 16 17 18 19 20 16 C 0.000000 17 C 2.403778 0.000000 18 C 1.388447 1.388637 0.000000 19 H 2.143269 3.858628 3.385077 0.000000 20 H 3.856614 2.138782 3.381537 4.283803 0.000000 21 H 1.082980 3.385378 2.145394 2.467495 4.939592 22 H 3.386190 1.082853 2.146974 4.941479 2.459797 23 H 2.146840 2.145880 1.082944 4.279472 4.274340 24 H 8.576698 7.603741 8.611898 7.774070 5.688265 25 H 8.345334 7.132833 8.179829 7.922864 5.409227 26 C 8.797282 8.487523 9.168460 7.602989 6.942981 27 C 8.984196 8.318391 9.132907 8.124761 6.737936 28 H 6.573099 5.964373 6.239538 7.188638 6.155286 29 H 7.855431 6.784828 7.660286 7.663382 5.538648 30 H 3.962854 4.011068 4.312874 3.502110 3.588943 31 H 9.323746 9.207351 9.780104 8.052919 7.805558 32 H 9.396168 9.034227 9.774154 8.111072 7.339562 33 H 8.834980 8.230586 8.965201 8.099246 6.863207 34 H 6.984486 7.115301 7.542976 5.687501 5.964197 35 H 7.341399 7.344102 7.905367 5.857965 5.863008 36 H 8.038712 7.001059 7.672194 8.323396 6.425493 37 H 4.315855 4.358079 4.326915 4.789098 4.843185 38 H 10.044708 9.284136 10.151331 9.194041 7.631868 39 O 5.249058 4.625357 5.464346 4.384841 2.881915 40 H 5.289123 4.658243 5.469479 4.532386 3.072109 41 O 4.483265 5.190184 5.362341 2.666211 4.397618 42 H 5.344877 6.076144 6.258988 3.416802 5.157799 21 22 23 24 25 21 H 0.000000 22 H 4.281107 0.000000 23 H 2.472557 2.473275 0.000000 24 H 9.513028 7.900102 9.567788 0.000000 25 H 9.292360 7.271505 9.024536 1.744714 0.000000 26 C 9.537511 9.020394 10.139093 2.650723 3.426731 27 C 9.798192 8.684784 10.037990 2.138430 2.222443 28 H 7.074698 6.034743 6.512216 7.375497 6.043468 29 H 8.705328 6.914917 8.387676 3.449835 1.939836 30 H 4.675140 4.744758 5.195856 5.336202 4.982211 31 H 9.980691 9.782874 10.728349 3.706672 4.313830 32 H 10.165180 9.559778 10.779474 2.557553 3.787805 33 H 9.597894 8.584036 9.808370 3.057243 2.577819 34 H 7.606963 7.816656 8.501996 3.896724 4.305166 35 H 8.046858 8.048414 8.946410 3.308853 4.370264 36 H 8.748091 6.977306 8.138464 5.863048 4.287461 37 H 4.756549 4.821589 4.772236 7.145634 6.282989 38 H 10.874120 9.591444 11.046952 2.499430 2.634948 39 O 6.190073 5.228299 6.512854 4.587700 5.238569 40 H 6.207883 5.230231 6.480074 5.418414 6.077361 41 O 5.067376 6.151611 6.409873 6.128916 6.817964 42 H 5.872691 7.024385 7.305485 5.967245 6.828774 26 27 28 29 30 26 C 0.000000 27 C 1.534866 0.000000 28 H 7.292079 6.580287 0.000000 29 H 3.990792 2.773585 4.255005 0.000000 30 H 5.116785 5.196888 4.267146 4.286585 0.000000 31 H 1.090130 2.188473 7.528499 4.557479 5.578457 32 H 1.092023 2.147620 8.288712 4.762647 5.908807 33 H 2.164815 1.093871 5.749732 2.278844 4.924285 34 H 2.196445 3.082873 6.255073 4.216323 3.382578 35 H 2.199056 3.368140 7.604797 4.995788 4.244628 36 H 6.079273 4.969998 2.479089 2.419508 4.923842 37 H 6.886393 6.644766 2.481676 4.922460 2.436444 38 H 2.178316 1.091125 7.359041 3.385369 6.275374 39 O 5.657254 5.969164 7.906333 6.055432 4.211046 40 H 6.581531 6.900685 8.605236 6.925879 4.937608 41 O 6.008651 6.796210 8.157228 7.152938 3.900983 42 H 5.559206 6.525609 8.527586 7.242383 4.275813 31 32 33 34 35 31 H 0.000000 32 H 1.756457 0.000000 33 H 2.442239 3.040755 0.000000 34 H 2.389938 3.016545 3.096219 0.000000 35 H 2.790391 2.355988 3.902080 1.744632 0.000000 36 H 6.392547 6.988135 4.146297 5.812886 6.982631 37 H 7.173403 7.829545 6.030221 5.259012 6.484490 38 H 2.623616 2.405906 1.759957 4.071729 4.195191 39 O 6.563940 5.707142 6.468428 4.932151 4.049553 40 H 7.487860 6.572230 7.417631 5.850317 4.913577 41 O 6.569871 6.220670 7.099049 4.501302 3.928509 42 H 6.043692 5.698429 6.883598 4.126687 3.393786 36 37 38 39 40 36 H 0.000000 37 H 4.279072 0.000000 38 H 5.505097 7.639895 0.000000 39 O 7.737024 6.405394 6.802964 0.000000 40 H 8.535683 7.026063 7.705205 0.959809 0.000000 41 O 8.544063 6.103183 7.766103 2.723226 2.999820 42 H 8.769414 6.555330 7.455193 3.167475 3.542526 41 42 41 O 0.000000 42 H 0.959753 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3770941 0.2110847 0.1543578 Leave Link 202 at Sat Mar 3 13:43:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5039504386 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031679649 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5007824736 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 389.624 Ang**2 GePol: Cavity volume = 490.153 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151622889 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4856201847 Hartrees. Leave Link 301 at Sat Mar 3 13:43:25 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44575 LenP2D= 96402. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 13:43:28 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 13:43:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000013 0.000022 Rot= 1.000000 0.000075 -0.000032 0.000004 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46049943329 Leave Link 401 at Sat Mar 3 13:43:37 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2129 1580. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 4.45D-12 for 1605 1526. E= -1479.00432604278 DIIS: error= 3.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00432604278 IErMin= 1 ErrMin= 3.01D-04 ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=5.87D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00438375205 Delta-E= -0.000057709265 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00438375205 IErMin= 2 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.59D-04 DE=-5.77D-05 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.11D+00 E= -1479.00438748164 Delta-E= -0.000003729586 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00438748164 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.298D-01 0.988D+00 Coeff: -0.181D-01 0.298D-01 0.988D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=5.72D-05 DE=-3.73D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.88D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00438764083 Delta-E= -0.000000159197 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00438764083 IErMin= 4 ErrMin= 6.95D-06 ErrMax= 6.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.118D+00 0.558D+00 0.557D+00 Coeff: 0.228D-02-0.118D+00 0.558D+00 0.557D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=3.31D-05 DE=-1.59D-07 OVMax= 5.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.69D-01 E= -1479.00438772417 Delta-E= -0.000000083341 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00438772417 IErMin= 5 ErrMin= 1.51D-06 ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 9.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.487D-01 0.106D+00 0.204D+00 0.736D+00 Coeff: 0.269D-02-0.487D-01 0.106D+00 0.204D+00 0.736D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.17D-06 DE=-8.33D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.82D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00438772759 Delta-E= -0.000000003414 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00438772759 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.637D-02-0.878D-02 0.221D-01 0.230D+00 0.762D+00 Coeff: 0.678D-03-0.637D-02-0.878D-02 0.221D-01 0.230D+00 0.762D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.10D-06 DE=-3.41D-09 OVMax= 3.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.25D-01 8.75D-01 CP: 9.61D-01 E= -1479.00438772794 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00438772794 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-04 0.377D-02-0.185D-01-0.167D-01 0.905D-02 0.334D+00 Coeff-Com: 0.689D+00 Coeff: -0.502D-04 0.377D-02-0.185D-01-0.167D-01 0.905D-02 0.334D+00 Coeff: 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=6.55D-07 DE=-3.47D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00438773 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473735259532D+03 PE=-7.572408688086D+03 EE= 2.573183420642D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Sat Mar 3 13:57:55 2018, MaxMem= 3087007744 cpu: 10235.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 13:57:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47367237D+02 Leave Link 801 at Sat Mar 3 13:57:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 13:57:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 13:57:56 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 13:57:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 13:57:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44575 LenP2D= 96402. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sat Mar 3 13:58:18 2018, MaxMem= 3087007744 cpu: 260.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 13:58:18 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:03:03 2018, MaxMem= 3087007744 cpu: 3412.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48386052D-01-1.65989066D-01 1.05888716D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000035227 -0.000019714 -0.000077242 2 6 -0.000012476 -0.000002096 -0.000012844 3 6 -0.000045566 0.000223312 -0.000023462 4 6 0.000056388 -0.000228030 -0.000077884 5 6 -0.000054405 0.000210822 0.000007752 6 6 0.000055742 -0.000256779 -0.000051060 7 6 0.000018466 -0.000024238 -0.000060796 8 8 -0.000010257 -0.000039166 -0.000040492 9 14 -0.000014413 -0.000035765 0.000050577 10 1 -0.000002305 -0.000001022 -0.000003638 11 6 0.000016737 -0.000036998 0.000020624 12 6 -0.000022565 0.000008404 -0.000048971 13 6 0.000025311 -0.000001225 0.000036676 14 6 -0.000056852 0.000095002 -0.000019286 15 6 0.000105892 -0.000055694 0.000056566 16 6 -0.000080504 0.000140891 -0.000032797 17 6 0.000084164 -0.000012342 0.000043719 18 6 -0.000002459 0.000088009 -0.000015518 19 1 -0.000007187 0.000014473 -0.000002770 20 1 0.000010396 -0.000013745 0.000009667 21 1 -0.000007960 0.000021470 -0.000008181 22 1 0.000009794 -0.000006977 0.000004578 23 1 -0.000001715 0.000010539 -0.000001863 24 1 -0.000002814 -0.000004706 -0.000008146 25 1 -0.000002338 0.000006445 -0.000008398 26 6 0.000034304 -0.000059721 0.000094754 27 6 0.000005343 0.000018148 0.000057405 28 1 0.000002695 -0.000002920 -0.000004073 29 1 -0.000027793 0.000030551 0.000011642 30 1 0.000019261 -0.000029631 -0.000006885 31 1 0.000002707 -0.000004324 0.000015058 32 1 0.000005728 -0.000011014 0.000005617 33 1 -0.000000865 0.000006854 0.000008227 34 1 -0.000001876 -0.000001814 0.000001836 35 1 0.000005170 -0.000004523 -0.000000626 36 1 -0.000022457 0.000031302 -0.000001161 37 1 0.000027928 -0.000033025 -0.000018275 38 1 0.000001117 0.000000621 0.000006126 39 8 -0.000025223 -0.000019931 0.000015059 40 1 0.000001903 -0.000001537 0.000006522 41 8 -0.000046348 -0.000003104 0.000068029 42 1 -0.000005443 0.000003196 0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256779 RMS 0.000054135 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:03:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 300 Point Number: 171 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449592 -0.264361 -1.162511 2 6 1.621196 -0.440550 0.668550 3 6 2.862710 -0.304901 1.296704 4 6 0.518402 -0.730745 1.477082 5 6 2.994992 -0.440663 2.671242 6 6 0.648565 -0.859932 2.852619 7 6 1.886543 -0.714314 3.457592 8 8 -0.323797 -0.502863 -1.107153 9 14 -1.654869 0.366927 -1.333666 10 1 1.137602 1.033452 -1.597712 11 6 1.510636 -1.868570 -2.099764 12 6 3.263784 0.012359 -1.629579 13 6 -2.410104 0.965630 0.256551 14 6 -3.452063 0.277700 0.883227 15 6 -1.873776 2.081771 0.905169 16 6 -3.938890 0.687336 2.117969 17 6 -2.357212 2.497323 2.137692 18 6 -3.390467 1.797280 2.746491 19 1 -3.887386 -0.586769 0.395294 20 1 -1.060745 2.631753 0.441964 21 1 -4.747457 0.142961 2.589902 22 1 -1.927344 3.363773 2.624567 23 1 -3.768284 2.118233 3.709304 24 1 3.196684 0.448694 -2.634544 25 1 3.792985 0.745516 -1.021985 26 6 2.928618 -2.187616 -2.568624 27 6 3.914637 -1.354981 -1.737782 28 1 1.988147 -0.813912 4.530874 29 1 3.752886 -0.093030 0.726785 30 1 -0.454192 -0.855996 1.032054 31 1 3.138469 -3.254981 -2.497371 32 1 3.036346 -1.906614 -3.618361 33 1 4.037378 -1.806116 -0.748861 34 1 1.117753 -2.606495 -1.398290 35 1 0.790609 -1.805550 -2.913284 36 1 3.971503 -0.328944 3.124819 37 1 -0.229888 -1.073306 3.448399 38 1 4.898840 -1.331218 -2.208246 39 8 -1.214826 1.652121 -2.263958 40 1 -1.899147 2.284915 -2.493107 41 8 -2.824589 -0.533874 -2.049362 42 1 -2.539808 -1.193894 -2.685285 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.05896 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. Point Number172 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:03:03 2018, MaxMem= 3087007744 cpu: 1.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449265 -0.264552 -1.163306 2 6 0 1.621115 -0.440503 0.667692 3 6 0 2.861689 -0.299138 1.296396 4 6 0 0.519392 -0.736720 1.475503 5 6 0 2.994069 -0.435095 2.670907 6 6 0 0.649715 -0.866540 2.850964 7 6 0 1.886694 -0.715012 3.456559 8 8 0 -0.323973 -0.503630 -1.107958 9 14 0 -1.655034 0.366556 -1.333106 10 1 0 1.136792 1.033084 -1.598783 11 6 0 1.511058 -1.869497 -2.099201 12 6 0 3.263183 0.012599 -1.630856 13 6 0 -2.409341 0.965603 0.257410 14 6 0 -3.453631 0.280111 0.882849 15 6 0 -1.871034 2.080391 0.906743 16 6 0 -3.940936 0.690889 2.117028 17 6 0 -2.354896 2.497039 2.138715 18 6 0 -3.390612 1.799505 2.746222 19 1 0 -3.890495 -0.583219 0.394290 20 1 0 -1.056205 2.628513 0.444478 21 1 0 -4.751407 0.148483 2.587960 22 1 0 -1.923534 3.362441 2.626133 23 1 0 -3.768853 2.121381 3.708562 24 1 0 3.195691 0.446953 -2.636670 25 1 0 3.791957 0.747346 -1.024826 26 6 0 2.929571 -2.189132 -2.566192 27 6 0 3.914784 -1.354552 -1.736279 28 1 0 1.988339 -0.814894 4.529811 29 1 0 3.751031 -0.082592 0.726925 30 1 0 -0.452429 -0.866074 1.029849 31 1 0 3.139619 -3.256295 -2.492597 32 1 0 3.038129 -1.910246 -3.616404 33 1 0 4.037212 -1.803668 -0.746390 34 1 0 1.117160 -2.606819 -1.397684 35 1 0 0.792003 -1.806899 -2.913623 36 1 0 3.969785 -0.318644 3.125007 37 1 0 -0.227821 -1.084816 3.446310 38 1 0 4.899217 -1.331202 -2.206273 39 8 0 -1.215279 1.651691 -2.263642 40 1 0 -1.899395 2.285228 -2.491347 41 8 0 -2.825506 -0.533907 -2.048007 42 1 0 -2.541375 -1.193504 -2.684658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847443 0.000000 3 C 2.836595 1.397954 0.000000 4 C 2.837414 1.397890 2.389543 0.000000 5 C 4.137232 2.428560 1.387548 2.764777 0.000000 6 C 4.137152 2.427303 2.762509 1.387706 2.390515 7 C 4.662340 2.814901 2.406215 2.407191 1.386319 8 O 1.790138 2.634442 3.996395 2.727612 5.029306 9 Si 3.172350 3.922714 5.268607 3.719359 6.187804 10 H 1.403972 2.746440 3.623830 3.600642 4.882139 11 C 1.858916 3.116061 3.977475 3.878801 5.197188 12 C 1.893598 2.860946 2.971057 4.211809 4.333361 13 C 4.291917 4.288361 5.519314 3.599879 6.081427 14 C 5.340580 5.130168 6.355299 4.143681 6.729153 15 C 4.561606 4.313601 5.311559 3.738146 5.754057 16 C 6.381828 5.858074 6.923099 4.726959 7.047617 17 C 5.744682 5.157686 5.978367 4.377051 6.123076 18 C 6.555086 5.869866 6.752597 4.830662 6.764855 19 H 5.571417 5.520232 6.818100 4.543092 7.252733 20 H 4.151165 4.078814 4.964555 3.856204 5.545034 21 H 7.258852 6.681569 7.734839 5.459163 7.767872 22 H 6.236241 5.555395 6.170391 4.908661 6.213381 23 H 7.527053 6.697902 7.459326 5.616434 7.304068 24 H 2.393125 3.766388 4.017116 5.047141 5.384147 25 H 2.555644 2.998025 2.710830 4.377645 3.961469 26 C 2.804176 3.902277 4.300729 4.924811 5.523406 27 C 2.755936 3.446082 3.379352 4.714440 4.595259 28 H 5.745002 3.897561 3.388763 3.390090 2.147385 29 H 2.983992 2.160590 1.078016 3.381086 2.115731 30 H 2.964489 2.147522 3.372809 1.076928 3.841504 31 H 3.684405 4.496885 4.814404 5.381419 5.885757 32 H 3.354174 4.745688 5.173239 5.800751 6.458196 33 H 3.039764 3.113739 2.796146 4.295375 3.826102 34 H 2.377276 3.035239 3.953079 3.479914 4.979217 35 H 2.423724 3.921771 4.927596 4.525929 6.157753 36 H 4.974492 3.401396 2.138241 3.847189 1.082493 37 H 4.973329 3.399179 3.845061 2.136253 3.376975 38 H 3.758682 4.449604 4.181551 5.752544 5.312202 39 O 3.461577 4.584225 5.753370 4.763905 6.813446 40 H 4.413457 5.459224 6.610134 5.542437 7.615446 41 O 4.373661 5.211159 6.601843 4.862571 7.493021 42 H 4.370661 5.397369 6.770656 5.184968 7.739406 6 7 8 9 10 6 C 0.000000 7 C 1.385577 0.000000 8 O 4.093022 5.076076 0.000000 9 Si 4.933440 6.054297 1.606126 0.000000 10 H 4.862721 5.401359 2.176289 2.882557 0.000000 11 C 5.123667 5.686863 2.493089 3.951073 2.969086 12 C 5.262111 5.320332 3.661639 4.939919 2.358804 13 C 4.409205 5.613817 2.893378 1.859456 4.003132 14 C 4.693158 6.011100 3.791085 2.855324 5.272329 15 C 4.338038 5.332575 3.623477 2.828570 4.052349 16 C 4.902889 6.142652 4.990975 4.151380 6.301402 17 C 4.566032 5.481338 4.865137 4.133075 5.320145 18 C 4.841798 5.888746 5.437225 4.659022 6.321698 19 H 5.170011 6.539936 3.870810 2.980479 5.644324 20 H 4.573481 5.377029 3.571631 2.938511 3.395519 21 H 5.501959 6.750146 5.804071 5.000984 7.278889 22 H 4.955445 5.642080 5.607900 4.972222 5.713267 23 H 5.402489 6.331969 6.477403 5.741607 7.308738 24 H 6.190427 6.339643 3.953302 5.023473 2.379038 25 H 5.244050 5.084420 4.302642 5.468980 2.731478 26 C 6.024331 6.287619 3.943717 5.391720 3.812166 27 C 5.651692 5.611393 4.368742 5.843598 3.665644 28 H 2.147815 1.082671 6.101484 7.003126 6.457539 29 H 3.839828 3.365503 4.488844 5.802671 3.672587 30 H 2.128656 3.373905 2.172116 2.923900 3.611389 31 H 6.361148 6.589416 4.635823 6.120308 4.817571 32 H 6.972853 7.265067 4.424318 5.694125 4.043397 33 H 5.029344 4.845068 4.565168 6.120112 4.145620 34 H 4.614985 5.266383 2.565970 4.065733 3.645506 35 H 5.842515 6.555134 2.490851 3.634547 3.148521 36 H 3.376116 2.146230 6.032294 7.209914 5.671614 37 H 1.082659 2.146633 4.592209 5.194827 5.639205 38 H 6.621920 6.443808 5.401192 6.826640 4.484945 39 O 5.998239 6.924176 2.602968 1.646467 2.521299 40 H 6.706108 7.662474 3.489048 2.254449 3.403376 41 O 6.015622 7.248301 2.672504 1.640708 4.284515 42 H 6.397896 7.586257 2.806917 2.246349 4.434606 11 12 13 14 15 11 C 0.000000 12 C 2.613729 0.000000 13 C 5.381537 6.054031 0.000000 14 C 6.177506 7.176759 1.397002 0.000000 15 C 6.006319 6.088954 1.397914 2.397122 0.000000 16 C 7.352306 8.148990 2.424753 1.389029 2.771281 17 C 7.209173 7.207283 2.426432 2.774741 1.387614 18 C 7.808078 8.162404 2.802226 2.405138 2.402436 19 H 6.086771 7.458641 2.147417 1.083918 3.381664 20 H 5.770029 5.459590 2.152032 3.384496 1.085390 21 H 8.078378 9.058175 3.403589 2.146847 3.854259 22 H 7.842091 7.499695 3.404658 3.857590 2.145393 23 H 8.805378 9.077768 3.885170 3.387372 3.384315 24 H 2.914242 1.097671 6.329382 7.525180 6.394966 25 H 3.633820 1.089370 6.336234 7.507068 6.130043 26 C 1.527228 2.415320 6.813887 7.664092 7.303144 27 C 2.484910 1.518157 7.025131 7.989086 7.229114 28 H 6.729322 6.345375 6.384604 6.641867 6.033577 29 H 4.024611 2.409603 6.266525 7.215471 6.026479 30 H 3.827936 4.653728 2.789482 3.215986 3.272500 31 H 2.174897 3.382830 7.495193 8.207969 8.071083 32 H 2.153023 2.773154 7.276803 8.196578 7.777141 33 H 2.866336 2.163383 7.087631 7.944135 7.261276 34 H 1.091295 3.394280 5.285616 5.867480 6.017443 35 H 1.088229 3.326078 5.290635 6.065824 6.066135 36 H 5.978531 4.819465 7.110953 7.777717 6.692625 37 H 5.864479 6.258517 4.374052 4.340531 4.378137 38 H 3.432324 2.193972 8.047364 9.050363 8.195495 39 O 4.456312 4.810786 2.872665 4.097787 3.265752 40 H 5.389501 5.705918 3.091460 4.221533 3.404377 41 O 4.537864 6.127383 2.781487 3.105975 4.059078 42 H 4.149933 6.021468 3.651704 3.966215 4.905702 16 17 18 19 20 16 C 0.000000 17 C 2.403782 0.000000 18 C 1.388441 1.388642 0.000000 19 H 2.143297 3.858636 3.385091 0.000000 20 H 3.856615 2.138767 3.381529 4.283800 0.000000 21 H 1.082980 3.385380 2.145386 2.467538 4.939593 22 H 3.386191 1.082853 2.146977 4.941487 2.459783 23 H 2.146835 2.145882 1.082944 4.279492 4.274329 24 H 8.578379 7.603695 8.613032 7.775732 5.686061 25 H 8.346979 7.131145 8.180290 7.924920 5.403917 26 C 8.799485 8.486574 9.169279 7.606360 6.939758 27 C 8.985774 8.316202 9.132891 8.127525 6.732848 28 H 6.576109 5.962376 6.240944 7.191445 6.149491 29 H 7.854744 6.777167 7.656560 7.665128 5.526245 30 H 3.971873 4.019887 4.322519 3.507740 3.594349 31 H 9.325404 9.205412 9.780095 8.056175 7.801430 32 H 9.399228 9.034947 9.776194 8.114955 7.338574 33 H 8.835882 8.226722 8.964026 8.101801 6.856040 34 H 6.986588 7.114117 7.543716 5.690583 5.960350 35 H 7.344869 7.345269 7.907861 5.862207 5.862218 36 H 8.038326 6.993028 7.668473 8.325312 6.413388 37 H 4.325199 4.366227 4.337358 4.793913 4.846238 38 H 10.046297 9.282053 10.151345 9.196817 7.627114 39 O 5.248106 4.625375 5.463759 4.383629 2.883297 40 H 5.286485 4.657234 5.467339 4.529831 3.073741 41 O 4.482390 5.190062 5.361790 2.664854 4.398159 42 H 5.344708 6.076168 6.258895 3.416504 5.158007 21 22 23 24 25 21 H 0.000000 22 H 4.281104 0.000000 23 H 2.472546 2.473274 0.000000 24 H 9.515367 7.899597 9.569250 0.000000 25 H 9.295156 7.268773 9.025452 1.744652 0.000000 26 C 9.540815 9.018472 10.140115 2.650421 3.426722 27 C 9.801073 8.681395 10.038260 2.138509 2.222437 28 H 7.079764 6.031324 6.514708 7.376205 6.045462 29 H 8.706796 6.904776 8.384289 3.450013 1.938840 30 H 4.683829 4.753169 5.205675 5.336308 4.983936 31 H 9.983630 9.779805 10.728502 3.706474 4.313819 32 H 10.169040 9.559738 10.781657 2.557556 3.787786 33 H 9.600448 8.578641 9.807510 3.057223 2.577857 34 H 7.610330 7.814665 8.503102 3.896268 4.306272 35 H 8.051108 8.048921 8.949085 3.306701 4.369376 36 H 8.750190 6.966382 8.135157 5.863641 4.288248 37 H 4.766615 4.829723 4.784076 7.146285 6.285418 38 H 10.876980 9.588137 11.047219 2.499815 2.634806 39 O 6.188851 5.228594 6.512186 4.587722 5.236880 40 H 6.204757 5.229683 6.477699 5.418513 6.075134 41 O 5.066255 6.151639 6.409254 6.128901 6.817574 42 H 5.872451 7.024448 7.305370 5.967188 6.828839 26 27 28 29 30 26 C 0.000000 27 C 1.534902 0.000000 28 H 7.288875 6.577712 0.000000 29 H 3.994612 2.777061 4.255031 0.000000 30 H 5.110765 5.192554 4.267282 4.286569 0.000000 31 H 1.090125 2.188498 7.523304 4.561966 5.569883 32 H 1.092020 2.147601 8.286293 4.765821 5.904401 33 H 2.164978 1.093880 5.745767 2.283562 4.918433 34 H 2.196521 3.083751 6.253410 4.221724 3.374421 35 H 2.199092 3.367865 7.603946 4.998266 4.240842 36 H 6.080339 4.970737 2.479086 2.419581 4.923956 37 H 6.880321 6.640268 2.481571 4.922476 2.436715 38 H 2.178323 1.091123 7.356263 3.388364 6.271279 39 O 5.658907 5.969351 7.905580 6.051071 4.215230 40 H 6.583648 6.900928 8.603598 6.920344 4.941988 41 O 6.010757 6.797216 8.155963 7.152256 3.900645 42 H 5.562064 6.527430 8.527029 7.243438 4.274164 31 32 33 34 35 31 H 0.000000 32 H 1.756442 0.000000 33 H 2.442343 3.040807 0.000000 34 H 2.389769 3.016298 3.097731 0.000000 35 H 2.790934 2.355772 3.902344 1.744611 0.000000 36 H 6.393469 6.989120 4.146994 5.816180 6.984143 37 H 7.164188 7.824940 6.023785 5.252594 6.481527 38 H 2.623766 2.405703 1.759982 4.072465 4.194739 39 O 6.565507 5.710414 6.467628 4.932044 4.051358 40 H 7.490003 6.576237 7.416687 5.850455 4.916040 41 O 6.572045 6.223857 7.099535 4.501611 3.931434 42 H 6.046957 5.701994 6.885274 4.127789 3.397071 36 37 38 39 40 36 H 0.000000 37 H 4.279036 0.000000 38 H 5.505603 7.635373 0.000000 39 O 7.733346 6.408361 6.803528 0.000000 40 H 8.530584 7.029020 7.705904 0.959810 0.000000 41 O 8.542973 6.102375 7.767372 2.723264 3.000292 42 H 8.769994 6.553863 7.457226 3.167163 3.542751 41 42 41 O 0.000000 42 H 0.959752 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3771562 0.2110498 0.1543797 Leave Link 202 at Sat Mar 3 14:03:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5065748280 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031689708 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5034058573 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.26% GePol: Cavity surface area = 389.607 Ang**2 GePol: Cavity volume = 490.120 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151671660 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4882386912 Hartrees. Leave Link 301 at Sat Mar 3 14:03:04 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44574 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.15D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 14:03:07 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:03:07 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000013 0.000023 Rot= 1.000000 0.000075 -0.000032 0.000003 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46053600939 Leave Link 401 at Sat Mar 3 14:03:15 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1172. Iteration 1 A*A^-1 deviation from orthogonality is 7.21D-15 for 2566 2199. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-12 for 1525 1524. E= -1479.00434743076 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00434743076 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.85D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00440513505 Delta-E= -0.000057704287 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00440513505 IErMin= 2 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.58D-04 DE=-5.77D-05 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.12D+00 E= -1479.00440886350 Delta-E= -0.000003728450 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00440886350 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.291D-01 0.989D+00 Coeff: -0.180D-01 0.291D-01 0.989D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=5.65D-05 DE=-3.73D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00440902230 Delta-E= -0.000000158801 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00440902230 IErMin= 4 ErrMin= 7.13D-06 ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.118D+00 0.558D+00 0.557D+00 Coeff: 0.229D-02-0.118D+00 0.558D+00 0.557D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=3.27D-05 DE=-1.59D-07 OVMax= 5.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.68D-01 E= -1479.00440910588 Delta-E= -0.000000083580 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00440910588 IErMin= 5 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 9.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.486D-01 0.106D+00 0.203D+00 0.737D+00 Coeff: 0.269D-02-0.486D-01 0.106D+00 0.203D+00 0.737D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=9.15D-06 DE=-8.36D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.80D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00440910936 Delta-E= -0.000000003478 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00440910936 IErMin= 6 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.640D-02-0.874D-02 0.222D-01 0.231D+00 0.761D+00 Coeff: 0.679D-03-0.640D-02-0.874D-02 0.222D-01 0.231D+00 0.761D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=3.09D-06 DE=-3.48D-09 OVMax= 3.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.13D+00 1.19D+00 7.25D-01 8.75D-01 CP: 9.60D-01 E= -1479.00440910955 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00440910955 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-04 0.378D-02-0.185D-01-0.167D-01 0.916D-02 0.334D+00 Coeff-Com: 0.688D+00 Coeff: -0.506D-04 0.378D-02-0.185D-01-0.167D-01 0.916D-02 0.334D+00 Coeff: 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=6.44D-07 DE=-1.91D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00440911 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473735218056D+03 PE=-7.572414772856D+03 EE= 2.573186906999D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Sat Mar 3 14:17:25 2018, MaxMem= 3087007744 cpu: 10133.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:17:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47242156D+02 Leave Link 801 at Sat Mar 3 14:17:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:17:25 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:17:26 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:17:26 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:17:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44574 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 14:17:48 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:17:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:22:32 2018, MaxMem= 3087007744 cpu: 3404.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48424155D-01-1.65346460D-01 1.06751224D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000034221 -0.000019917 -0.000080496 2 6 -0.000012880 -0.000001596 -0.000013873 3 6 -0.000048346 0.000226248 -0.000023435 4 6 0.000057048 -0.000229588 -0.000080361 5 6 -0.000058814 0.000214913 0.000008625 6 6 0.000055551 -0.000257771 -0.000053310 7 6 0.000016290 -0.000022424 -0.000062192 8 8 -0.000009966 -0.000038775 -0.000042768 9 14 -0.000014603 -0.000035936 0.000051197 10 1 -0.000002228 -0.000000985 -0.000003815 11 6 0.000017318 -0.000037123 0.000019565 12 6 -0.000021853 0.000007621 -0.000049096 13 6 0.000026629 -0.000001544 0.000037729 14 6 -0.000055915 0.000095309 -0.000018870 15 6 0.000107810 -0.000057329 0.000057968 16 6 -0.000079152 0.000141170 -0.000031742 17 6 0.000086515 -0.000013743 0.000045679 18 6 -0.000000465 0.000087077 -0.000014170 19 1 -0.000007057 0.000014688 -0.000002697 20 1 0.000010512 -0.000013960 0.000009821 21 1 -0.000007827 0.000021513 -0.000008044 22 1 0.000009935 -0.000007277 0.000004727 23 1 -0.000001581 0.000010456 -0.000001611 24 1 -0.000002676 -0.000004704 -0.000008370 25 1 -0.000002104 0.000006557 -0.000008210 26 6 0.000035092 -0.000060584 0.000095774 27 6 0.000005799 0.000017524 0.000058737 28 1 0.000002435 -0.000002678 -0.000004132 29 1 -0.000028419 0.000030889 0.000011815 30 1 0.000019231 -0.000030227 -0.000007336 31 1 0.000002679 -0.000004484 0.000015188 32 1 0.000005915 -0.000011132 0.000005683 33 1 -0.000000920 0.000006778 0.000008446 34 1 -0.000001938 -0.000001878 0.000001635 35 1 0.000005366 -0.000004484 -0.000000746 36 1 -0.000023147 0.000031594 -0.000001044 37 1 0.000027350 -0.000032955 -0.000018567 38 1 0.000001161 0.000000542 0.000006313 39 8 -0.000027690 -0.000019500 0.000014885 40 1 0.000001953 -0.000001700 0.000006735 41 8 -0.000047228 -0.000003819 0.000070272 42 1 -0.000005555 0.000003234 0.000004089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257771 RMS 0.000054764 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:22:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 300 Point Number: 172 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449265 -0.264552 -1.163306 2 6 1.621115 -0.440503 0.667692 3 6 2.861689 -0.299138 1.296396 4 6 0.519392 -0.736720 1.475503 5 6 2.994069 -0.435095 2.670907 6 6 0.649715 -0.866540 2.850964 7 6 1.886694 -0.715012 3.456559 8 8 -0.323973 -0.503630 -1.107958 9 14 -1.655034 0.366556 -1.333106 10 1 1.136792 1.033084 -1.598783 11 6 1.511058 -1.869497 -2.099201 12 6 3.263183 0.012599 -1.630856 13 6 -2.409341 0.965603 0.257410 14 6 -3.453631 0.280111 0.882849 15 6 -1.871034 2.080391 0.906743 16 6 -3.940936 0.690889 2.117028 17 6 -2.354896 2.497039 2.138715 18 6 -3.390612 1.799505 2.746222 19 1 -3.890495 -0.583219 0.394290 20 1 -1.056205 2.628513 0.444478 21 1 -4.751407 0.148483 2.587960 22 1 -1.923534 3.362441 2.626133 23 1 -3.768853 2.121381 3.708562 24 1 3.195691 0.446953 -2.636670 25 1 3.791957 0.747346 -1.024826 26 6 2.929571 -2.189132 -2.566192 27 6 3.914784 -1.354552 -1.736279 28 1 1.988339 -0.814894 4.529811 29 1 3.751031 -0.082592 0.726925 30 1 -0.452429 -0.866074 1.029849 31 1 3.139619 -3.256295 -2.492597 32 1 3.038129 -1.910246 -3.616404 33 1 4.037212 -1.803668 -0.746390 34 1 1.117160 -2.606819 -1.397684 35 1 0.792003 -1.806899 -2.913623 36 1 3.969785 -0.318644 3.125007 37 1 -0.227821 -1.084816 3.446310 38 1 4.899217 -1.331202 -2.206273 39 8 -1.215279 1.651691 -2.263642 40 1 -1.899395 2.285228 -2.491347 41 8 -2.825506 -0.533907 -2.048007 42 1 -2.541375 -1.193504 -2.684658 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.17045 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. Point Number173 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:22:32 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448952 -0.264742 -1.164124 2 6 0 1.621018 -0.440449 0.666813 3 6 0 2.860607 -0.293357 1.296095 4 6 0 0.520380 -0.742675 1.473878 5 6 0 2.993050 -0.429489 2.670585 6 6 0 0.650831 -0.873095 2.849267 7 6 0 1.886767 -0.715651 3.455516 8 8 0 -0.324138 -0.504384 -1.108800 9 14 0 -1.655201 0.366187 -1.332545 10 1 0 1.136009 1.032714 -1.599893 11 6 0 1.511490 -1.870417 -2.098668 12 6 0 3.262608 0.012822 -1.632121 13 6 0 -2.408556 0.965564 0.258285 14 6 0 -3.455158 0.282503 0.882491 15 6 0 -1.868270 2.078990 0.908343 16 6 0 -3.942923 0.694407 2.116119 17 6 0 -2.352542 2.496717 2.139777 18 6 0 -3.390699 1.801683 2.745995 19 1 0 -3.893562 -0.579680 0.393299 20 1 0 -1.051655 2.625255 0.447019 21 1 0 -4.755284 0.153964 2.586052 22 1 0 -1.919687 3.361063 2.627744 23 1 0 -3.769350 2.124470 3.707868 24 1 0 3.194754 0.445198 -2.638780 25 1 0 3.790953 0.749139 -1.027642 26 6 0 2.930539 -2.190654 -2.563759 27 6 0 3.914939 -1.354146 -1.734756 28 1 0 1.988431 -0.815795 4.528740 29 1 0 3.749103 -0.072139 0.727094 30 1 0 -0.450636 -0.876148 1.027575 31 1 0 3.140766 -3.257613 -2.487820 32 1 0 3.039955 -1.913884 -3.614438 33 1 0 4.037028 -1.801243 -0.743902 34 1 0 1.116548 -2.607138 -1.397130 35 1 0 0.793428 -1.808221 -2.914009 36 1 0 3.967937 -0.308304 3.125232 37 1 0 -0.225788 -1.096243 3.444149 38 1 0 4.899612 -1.331217 -2.204261 39 8 0 -1.215769 1.651270 -2.263332 40 1 0 -1.899687 2.285551 -2.489565 41 8 0 -2.826431 -0.533951 -2.046623 42 1 0 -2.542957 -1.193122 -2.684008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847379 0.000000 3 C 2.836595 1.397932 0.000000 4 C 2.837203 1.397891 2.389593 0.000000 5 C 4.137194 2.428517 1.387550 2.764831 0.000000 6 C 4.136955 2.427252 2.762526 1.387704 2.390545 7 C 4.662196 2.814822 2.406199 2.407204 1.386315 8 O 1.790066 2.634487 3.996330 2.727676 5.029224 9 Si 3.172097 3.921951 5.266618 3.720045 6.185821 10 H 1.404001 2.746525 3.622079 3.602648 4.880945 11 C 1.858891 3.115235 3.978901 3.875201 5.197795 12 C 1.893519 2.861008 2.971498 4.211629 4.333772 13 C 4.291535 4.287335 5.515978 3.602001 6.078052 14 C 5.342135 5.131933 6.355436 4.147967 6.729309 15 C 4.559842 4.310573 5.304777 3.739956 5.747208 16 C 6.383751 5.860531 6.923593 4.732732 7.048283 17 C 5.743933 5.156137 5.972708 4.380726 6.117172 18 C 6.556018 5.870900 6.750573 4.836174 6.762845 19 H 5.573796 5.523114 6.820250 4.547208 7.254930 20 H 4.147397 4.073086 4.954294 3.855993 5.534921 21 H 7.261658 6.685360 7.737304 5.465668 7.770730 22 H 6.234778 5.552777 6.162734 4.911822 6.205248 23 H 7.528301 6.699470 7.457806 5.622545 7.302651 24 H 2.393000 3.766690 4.017507 5.047501 5.384711 25 H 2.555690 2.999152 2.711475 4.379469 3.962662 26 C 2.804143 3.900597 4.301523 4.920165 5.523040 27 C 2.755633 3.444481 3.379785 4.710866 4.594769 28 H 5.744859 3.897481 3.388750 3.390089 2.147378 29 H 2.984041 2.160563 1.078019 3.381118 2.115767 30 H 2.964084 2.147495 3.372844 1.076974 3.841609 31 H 3.683976 4.494191 4.814905 5.374605 5.884662 32 H 3.354847 4.744840 5.174129 5.797495 6.458107 33 H 3.039007 3.111107 2.796297 4.290213 3.824961 34 H 2.377310 3.034616 3.955854 3.474813 4.980936 35 H 2.423661 3.921478 4.928795 4.523659 6.158484 36 H 4.974511 3.401369 2.138257 3.847245 1.082494 37 H 4.973161 3.399170 3.845074 2.136293 3.376963 38 H 3.758499 4.448114 4.181769 5.749153 5.311518 39 O 3.461228 4.583492 5.750473 4.765703 6.810819 40 H 4.412955 5.457945 6.606239 5.543983 7.611667 41 O 4.373805 5.210689 6.601064 4.861958 7.491951 42 H 4.371187 5.397519 6.771212 5.184106 7.739650 6 7 8 9 10 6 C 0.000000 7 C 1.385592 0.000000 8 O 4.093019 5.075994 0.000000 9 Si 4.933675 6.053217 1.606139 0.000000 10 H 4.864415 5.401627 2.176205 2.882114 0.000000 11 C 5.120298 5.685356 2.493074 3.951870 2.969500 12 C 5.262040 5.320494 3.661436 4.939581 2.358738 13 C 4.410636 5.612359 2.893868 1.859446 4.002659 14 C 4.697101 6.012730 3.793114 2.855387 5.272936 15 C 4.339109 5.329016 3.623124 2.828546 4.051128 16 C 4.908884 6.145529 4.993276 4.151467 6.302281 17 C 4.569383 5.479253 4.865622 4.133093 5.319626 18 C 4.847584 5.889995 5.438859 4.659087 6.322115 19 H 5.173913 6.542771 3.873339 2.980513 5.645282 20 H 4.572495 5.370943 3.569943 2.938453 3.392921 21 H 5.509103 6.754927 5.806927 5.001095 7.280224 22 H 4.958299 5.638607 5.607960 4.972236 5.712391 23 H 5.409306 6.334163 6.479247 5.741685 7.309364 24 H 6.190969 6.340255 3.952866 5.023401 2.379683 25 H 5.246182 5.086279 4.302543 5.468108 2.730680 26 C 6.019458 6.284645 3.943772 5.392804 3.813066 27 C 5.647927 5.608929 4.368488 5.843609 3.665752 28 H 2.147810 1.082670 6.101378 7.001985 6.457845 29 H 3.839849 3.365515 4.488723 5.800064 3.669309 30 H 2.128803 3.374035 2.172166 2.926523 3.614524 31 H 6.353754 6.584628 4.635464 6.121101 4.818129 32 H 6.969264 7.262910 4.425159 5.696512 4.045471 33 H 5.023809 4.841203 4.564512 6.119291 4.144870 34 H 4.610388 5.264896 2.565207 4.065393 3.645546 35 H 5.840389 6.554383 2.491531 3.636600 3.148836 36 H 3.376142 2.146226 6.032195 7.207384 5.669652 37 H 1.082654 2.146594 4.592310 5.196030 5.641747 38 H 6.618169 6.441214 5.401042 6.826906 4.485325 39 O 5.999607 6.923385 2.602843 1.646482 2.520639 40 H 6.707109 7.660837 3.488926 2.254424 3.402435 41 O 6.014658 7.247122 2.672425 1.640712 4.284265 42 H 6.396861 7.585789 2.806920 2.246332 4.434460 11 12 13 14 15 11 C 0.000000 12 C 2.613554 0.000000 13 C 5.381894 6.053384 0.000000 14 C 6.179804 7.178049 1.396990 0.000000 15 C 6.005224 6.086783 1.397928 2.397133 0.000000 16 C 7.354820 8.150677 2.424738 1.389034 2.771277 17 C 7.208815 7.206030 2.426433 2.774756 1.387604 18 C 7.809388 8.162991 2.802213 2.405142 2.402427 19 H 6.090196 7.460841 2.147382 1.083913 3.381657 20 H 5.767262 5.455319 2.152063 3.384516 1.085396 21 H 8.081905 9.060877 3.403575 2.146851 3.854255 22 H 7.840940 7.497557 3.404665 3.857604 2.145389 23 H 8.806944 9.078710 3.885157 3.387376 3.384304 24 H 2.913275 1.097686 6.329365 7.526430 6.394182 25 H 3.633885 1.089361 6.335169 7.508161 6.127262 26 C 1.527272 2.415269 6.814073 7.666177 7.301638 27 C 2.485062 1.518113 7.024234 7.990427 7.226195 28 H 6.727722 6.345577 6.383065 6.643346 6.030025 29 H 4.028107 2.410351 6.262059 7.214658 6.017897 30 H 3.822552 4.653217 2.795919 3.223457 3.279748 31 H 2.174923 3.382722 7.494751 8.209606 8.068686 32 H 2.153056 2.773328 7.278426 8.199572 7.777484 33 H 2.866796 2.163213 7.085561 7.944810 7.256630 34 H 1.091280 3.394846 5.284975 5.869173 6.015325 35 H 1.088238 3.325099 5.292451 6.069186 6.066747 36 H 5.980256 4.820064 7.106461 7.776970 6.683941 37 H 5.860060 6.258390 4.377814 4.346477 4.382941 38 H 3.432383 2.193984 8.046656 9.051758 8.192805 39 O 4.457279 4.810281 2.872540 4.096900 3.266225 40 H 5.390826 5.705243 3.090630 4.219295 3.404326 41 O 4.539428 6.127574 2.781325 3.105094 4.059231 42 H 4.152096 6.022072 3.651723 3.966043 4.905803 16 17 18 19 20 16 C 0.000000 17 C 2.403787 0.000000 18 C 1.388436 1.388648 0.000000 19 H 2.143325 3.858645 3.385105 0.000000 20 H 3.856618 2.138751 3.381522 4.283798 0.000000 21 H 1.082980 3.385383 2.145378 2.467582 4.939596 22 H 3.386192 1.082853 2.146981 4.941496 2.459767 23 H 2.146829 2.145885 1.082944 4.279512 4.274317 24 H 8.580070 7.603672 8.614177 7.777409 5.683907 25 H 8.348596 7.129452 8.180728 7.926953 5.398637 26 C 8.801665 8.485614 9.170076 7.609716 6.936544 27 C 8.987313 8.313992 9.132838 8.130258 6.727766 28 H 6.578937 5.960195 6.242148 7.194126 6.143566 29 H 7.853932 6.769399 7.652709 7.666768 5.513770 30 H 3.980909 4.028704 4.332173 3.513394 3.599735 31 H 9.327023 9.203444 9.780047 8.059400 7.797295 32 H 9.402289 9.035674 9.778234 8.118849 7.337608 33 H 8.836720 8.222814 8.962790 8.104301 6.848860 34 H 6.988659 7.112920 7.544432 5.693630 5.956503 35 H 7.348357 7.346453 7.910371 5.866470 5.861446 36 H 8.037751 6.984820 7.664554 8.327079 6.401163 37 H 4.334419 4.374224 4.347650 4.798655 4.849165 38 H 10.047849 9.279951 10.151323 9.199567 7.622372 39 O 5.247146 4.625408 5.463177 4.382396 2.884716 40 H 5.283831 4.656229 5.465193 4.527249 3.075400 41 O 4.481500 5.189939 5.361229 2.663472 4.398712 42 H 5.344519 6.076188 6.258790 3.416177 5.158228 21 22 23 24 25 21 H 0.000000 22 H 4.281102 0.000000 23 H 2.472535 2.473274 0.000000 24 H 9.517709 7.899117 9.570718 0.000000 25 H 9.297912 7.266044 9.026337 1.744591 0.000000 26 C 9.544090 9.016538 10.141110 2.650124 3.426712 27 C 9.803904 8.677987 10.038487 2.138589 2.222429 28 H 7.084642 6.027712 6.516980 7.376901 6.047436 29 H 8.708125 6.894529 8.380766 3.450224 1.937872 30 H 4.692545 4.761577 5.215510 5.336383 4.985634 31 H 9.986522 9.776709 10.728609 3.706280 4.313806 32 H 10.172896 9.559705 10.783835 2.557565 3.787771 33 H 9.602926 8.573206 9.806581 3.057202 2.577889 34 H 7.613661 7.812666 8.504182 3.895817 4.307384 35 H 8.055374 8.049442 8.951774 3.304545 4.368481 36 H 8.752084 6.955276 8.131633 5.864248 4.289040 37 H 4.776577 4.837705 4.795766 7.146899 6.287810 38 H 10.879793 9.584812 11.047441 2.500200 2.634662 39 O 6.187618 5.228912 6.511523 4.587841 5.235269 40 H 6.201611 5.229147 6.475320 5.418717 6.072986 41 O 5.065114 6.151669 6.408625 6.128952 6.817214 42 H 5.872186 7.024513 7.305240 5.967199 6.828934 26 27 28 29 30 26 C 0.000000 27 C 1.534938 0.000000 28 H 7.285695 6.575153 0.000000 29 H 3.998483 2.780602 4.255056 0.000000 30 H 5.104698 5.188178 4.267417 4.286552 0.000000 31 H 1.090120 2.188524 7.518142 4.566507 5.561253 32 H 1.092017 2.147582 8.283891 4.769048 5.899949 33 H 2.165142 1.093889 5.741831 2.288347 4.912541 34 H 2.196598 3.084635 6.251802 4.227161 3.366242 35 H 2.199130 3.367588 7.603121 5.000762 4.237043 36 H 6.081452 4.971527 2.479078 2.419654 4.924063 37 H 6.874234 6.635751 2.481482 4.922492 2.436972 38 H 2.178330 1.091120 7.353499 3.391429 6.267137 39 O 5.660610 5.969596 7.904781 6.046714 4.219400 40 H 6.585818 6.901232 8.601885 6.914798 4.946348 41 O 6.012885 6.798238 8.154614 7.151533 3.900281 42 H 5.564952 6.529275 8.526405 7.244463 4.272485 31 32 33 34 35 31 H 0.000000 32 H 1.756428 0.000000 33 H 2.442447 3.040858 0.000000 34 H 2.389598 3.016049 3.099254 0.000000 35 H 2.791481 2.355557 3.902608 1.744590 0.000000 36 H 6.394450 6.990149 4.147751 5.819520 6.985677 37 H 7.154960 7.820311 6.017341 5.246203 6.478571 38 H 2.623918 2.405499 1.760007 4.073206 4.194284 39 O 6.567109 5.713755 6.466869 4.931941 4.053188 40 H 7.492184 6.580323 7.415782 5.850597 4.918535 41 O 6.574224 6.227097 7.100013 4.501891 3.934399 42 H 6.050233 5.705621 6.886947 4.128859 3.400399 36 37 38 39 40 36 H 0.000000 37 H 4.279004 0.000000 38 H 5.506166 7.630824 0.000000 39 O 7.729641 6.411258 6.804161 0.000000 40 H 8.525434 7.031887 7.706678 0.959811 0.000000 41 O 8.541805 6.101483 7.768669 2.723303 3.000773 42 H 8.770514 6.552326 7.459294 3.166853 3.542988 41 42 41 O 0.000000 42 H 0.959751 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3772196 0.2110168 0.1544029 Leave Link 202 at Sat Mar 3 14:22:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5123651304 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031699866 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5091951438 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.31% GePol: Cavity surface area = 389.589 Ang**2 GePol: Cavity volume = 490.085 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151721545 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.4940229893 Hartrees. Leave Link 301 at Sat Mar 3 14:22:33 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96391. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.16D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 14:22:36 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:22:37 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 0.000013 0.000023 Rot= 1.000000 0.000075 -0.000032 0.000002 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46057265442 Leave Link 401 at Sat Mar 3 14:22:45 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1820. Iteration 1 A*A^-1 deviation from orthogonality is 7.12D-15 for 1173 234. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-12 for 2628 1527. E= -1479.00436904404 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00436904404 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.81D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00442672555 Delta-E= -0.000057681511 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00442672555 IErMin= 2 ErrMin= 7.22D-05 ErrMax= 7.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.56D-04 DE=-5.77D-05 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 1.12D+00 E= -1479.00443045185 Delta-E= -0.000003726306 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00443045185 IErMin= 3 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.278D-01 0.990D+00 Coeff: -0.179D-01 0.278D-01 0.990D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=5.59D-05 DE=-3.73D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00443061045 Delta-E= -0.000000158598 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00443061045 IErMin= 4 ErrMin= 7.20D-06 ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-02-0.118D+00 0.558D+00 0.557D+00 Coeff: 0.231D-02-0.118D+00 0.558D+00 0.557D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=3.23D-05 DE=-1.59D-07 OVMax= 5.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.13D+00 1.16D+00 6.68D-01 E= -1479.00443069355 Delta-E= -0.000000083097 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00443069355 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 9.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.485D-01 0.105D+00 0.203D+00 0.737D+00 Coeff: 0.268D-02-0.485D-01 0.105D+00 0.203D+00 0.737D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=9.12D-06 DE=-8.31D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00443069708 Delta-E= -0.000000003533 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00443069708 IErMin= 6 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-03-0.640D-02-0.875D-02 0.224D-01 0.232D+00 0.760D+00 Coeff: 0.680D-03-0.640D-02-0.875D-02 0.224D-01 0.232D+00 0.760D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=3.07D-06 DE=-3.53D-09 OVMax= 3.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.25D-01 8.74D-01 CP: 9.59D-01 E= -1479.00443069719 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00443069719 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-04 0.379D-02-0.185D-01-0.167D-01 0.922D-02 0.334D+00 Coeff-Com: 0.688D+00 Coeff: -0.511D-04 0.379D-02-0.185D-01-0.167D-01 0.922D-02 0.334D+00 Coeff: 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.24D-09 MaxDP=6.33D-07 DE=-1.08D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00443070 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473735178463D+03 PE=-7.572427208621D+03 EE= 2.573193576472D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Sat Mar 3 14:37:00 2018, MaxMem= 3087007744 cpu: 10200.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:37:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47070024D+02 Leave Link 801 at Sat Mar 3 14:37:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:37:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:37:01 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:37:01 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:37:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44576 LenP2D= 96391. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 14:37:23 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:37:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 14:42:09 2018, MaxMem= 3087007744 cpu: 3418.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48461064D-01-1.64702884D-01 1.07617780D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000033306 -0.000020137 -0.000083705 2 6 -0.000013981 -0.000001122 -0.000014995 3 6 -0.000050963 0.000228335 -0.000023295 4 6 0.000056675 -0.000230826 -0.000083159 5 6 -0.000062839 0.000218068 0.000008830 6 6 0.000054217 -0.000256889 -0.000055508 7 6 0.000013254 -0.000020549 -0.000062964 8 8 -0.000009794 -0.000038408 -0.000045003 9 14 -0.000014852 -0.000036016 0.000051581 10 1 -0.000002140 -0.000000975 -0.000003991 11 6 0.000017813 -0.000037273 0.000018430 12 6 -0.000021140 0.000006780 -0.000049051 13 6 0.000027800 -0.000001855 0.000038783 14 6 -0.000054794 0.000095627 -0.000018430 15 6 0.000109728 -0.000059029 0.000059216 16 6 -0.000077330 0.000141175 -0.000030449 17 6 0.000088866 -0.000015415 0.000047760 18 6 0.000002009 0.000085902 -0.000012772 19 1 -0.000006857 0.000014934 -0.000002583 20 1 0.000010486 -0.000014241 0.000010003 21 1 -0.000007577 0.000021579 -0.000007944 22 1 0.000010045 -0.000007658 0.000004858 23 1 -0.000001383 0.000010338 -0.000001348 24 1 -0.000002515 -0.000004696 -0.000008546 25 1 -0.000001883 0.000006540 -0.000007990 26 6 0.000035812 -0.000061395 0.000096660 27 6 0.000006244 0.000016826 0.000060008 28 1 0.000002120 -0.000002430 -0.000004159 29 1 -0.000028763 0.000031255 0.000011856 30 1 0.000020285 -0.000030365 -0.000007439 31 1 0.000002662 -0.000004640 0.000015322 32 1 0.000006085 -0.000011230 0.000005759 33 1 -0.000000993 0.000006719 0.000008671 34 1 -0.000001977 -0.000001823 0.000001447 35 1 0.000005592 -0.000004448 -0.000000826 36 1 -0.000023195 0.000031943 -0.000000764 37 1 0.000027209 -0.000033039 -0.000018829 38 1 0.000001194 0.000000462 0.000006506 39 8 -0.000030074 -0.000019032 0.000014598 40 1 0.000002015 -0.000001857 0.000006940 41 8 -0.000048072 -0.000004465 0.000072232 42 1 -0.000005686 0.000003329 0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256889 RMS 0.000055217 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 14:42:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 300 Point Number: 173 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448952 -0.264742 -1.164124 2 6 1.621018 -0.440449 0.666813 3 6 2.860607 -0.293357 1.296095 4 6 0.520380 -0.742675 1.473878 5 6 2.993050 -0.429489 2.670585 6 6 0.650831 -0.873095 2.849267 7 6 1.886767 -0.715651 3.455516 8 8 -0.324138 -0.504384 -1.108800 9 14 -1.655201 0.366187 -1.332545 10 1 1.136009 1.032714 -1.599893 11 6 1.511490 -1.870417 -2.098668 12 6 3.262608 0.012822 -1.632121 13 6 -2.408556 0.965564 0.258285 14 6 -3.455158 0.282503 0.882491 15 6 -1.868270 2.078990 0.908343 16 6 -3.942923 0.694407 2.116119 17 6 -2.352542 2.496717 2.139777 18 6 -3.390699 1.801683 2.745995 19 1 -3.893562 -0.579680 0.393299 20 1 -1.051655 2.625255 0.447019 21 1 -4.755284 0.153964 2.586052 22 1 -1.919687 3.361063 2.627744 23 1 -3.769350 2.124470 3.707868 24 1 3.194754 0.445198 -2.638780 25 1 3.790953 0.749139 -1.027642 26 6 2.930539 -2.190654 -2.563759 27 6 3.914939 -1.354146 -1.734756 28 1 1.988431 -0.815795 4.528740 29 1 3.749103 -0.072139 0.727094 30 1 -0.450636 -0.876148 1.027575 31 1 3.140766 -3.257613 -2.487820 32 1 3.039955 -1.913884 -3.614438 33 1 4.037028 -1.801243 -0.743902 34 1 1.116548 -2.607138 -1.397130 35 1 0.793428 -1.808221 -2.914009 36 1 3.967937 -0.308304 3.125232 37 1 -0.225788 -1.096243 3.444149 38 1 4.899612 -1.331217 -2.204261 39 8 -1.215769 1.651270 -2.263332 40 1 -1.899687 2.285551 -2.489565 41 8 -2.826431 -0.533951 -2.046623 42 1 -2.542957 -1.193122 -2.684008 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.28195 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. Point Number174 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 14:42:09 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448650 -0.264933 -1.164968 2 6 0 1.620904 -0.440386 0.665910 3 6 0 2.859463 -0.287563 1.295799 4 6 0 0.521365 -0.748603 1.472204 5 6 0 2.991937 -0.423850 2.670272 6 6 0 0.651910 -0.879587 2.847528 7 6 0 1.886760 -0.716229 3.454460 8 8 0 -0.324296 -0.505125 -1.109679 9 14 0 -1.655371 0.365819 -1.331985 10 1 0 1.135249 1.032339 -1.601048 11 6 0 1.511932 -1.871331 -2.098165 12 6 0 3.262058 0.013025 -1.633375 13 6 0 -2.407750 0.965515 0.259177 14 6 0 -3.456646 0.284880 0.882154 15 6 0 -1.865478 2.077562 0.909971 16 6 0 -3.944849 0.697891 2.115244 17 6 0 -2.350139 2.496352 2.140878 18 6 0 -3.390720 1.803814 2.745812 19 1 0 -3.896592 -0.576145 0.392321 20 1 0 -1.047087 2.621974 0.449590 21 1 0 -4.759086 0.159409 2.584180 22 1 0 -1.915788 3.359632 2.629404 23 1 0 -3.769763 2.127498 3.707230 24 1 0 3.193875 0.443429 -2.640873 25 1 0 3.789970 0.750895 -1.030430 26 6 0 2.931522 -2.192185 -2.561321 27 6 0 3.915102 -1.353761 -1.733212 28 1 0 1.988419 -0.816614 4.527662 29 1 0 3.747103 -0.061675 0.727288 30 1 0 -0.448812 -0.886206 1.025227 31 1 0 3.141910 -3.258938 -2.483030 32 1 0 3.041825 -1.917535 -3.612460 33 1 0 4.036826 -1.798841 -0.741394 34 1 0 1.115917 -2.607452 -1.396625 35 1 0 0.794886 -1.809520 -2.914440 36 1 0 3.965959 -0.297931 3.125489 37 1 0 -0.223790 -1.107577 3.441919 38 1 0 4.900026 -1.331265 -2.202206 39 8 0 -1.216298 1.650858 -2.263029 40 1 0 -1.900021 2.285885 -2.487758 41 8 0 -2.827366 -0.534005 -2.045213 42 1 0 -2.544558 -1.192747 -2.683334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847315 0.000000 3 C 2.836597 1.397907 0.000000 4 C 2.836983 1.397889 2.389640 0.000000 5 C 4.137156 2.428472 1.387552 2.764880 0.000000 6 C 4.136753 2.427201 2.762543 1.387701 2.390574 7 C 4.662052 2.814743 2.406184 2.407216 1.386309 8 O 1.789997 2.634523 3.996246 2.727736 5.029120 9 Si 3.171858 3.921164 5.264588 3.720698 6.183778 10 H 1.404030 2.746612 3.620329 3.604648 4.879749 11 C 1.858864 3.114416 3.980346 3.871599 5.198424 12 C 1.893440 2.861063 2.971952 4.211424 4.334190 13 C 4.291155 4.286262 5.512560 3.604074 6.074565 14 C 5.343682 5.133643 6.355473 4.152207 6.729331 15 C 4.558081 4.307493 5.297901 3.741702 5.740227 16 C 6.385660 5.862921 6.923964 4.738450 7.048784 17 C 5.743180 5.154527 5.966934 4.384335 6.111106 18 C 6.556936 5.871865 6.748421 4.841623 6.760658 19 H 5.576165 5.525943 6.822305 4.551290 7.257004 20 H 4.143638 4.067312 4.943947 3.855719 5.524690 21 H 7.264445 6.689080 7.739638 5.472124 7.773414 22 H 6.233311 5.550102 6.154962 4.914918 6.196948 23 H 7.529533 6.700966 7.456149 5.628594 7.301044 24 H 2.392881 3.766986 4.017906 5.047836 5.385278 25 H 2.555737 3.000262 2.712117 4.381261 3.963847 26 C 2.804107 3.898915 4.302343 4.915497 5.522701 27 C 2.755328 3.442874 3.380245 4.707266 4.594305 28 H 5.744714 3.897402 3.388739 3.390088 2.147372 29 H 2.984097 2.160535 1.078023 3.381147 2.115806 30 H 2.963663 2.147461 3.372873 1.077018 3.841706 31 H 3.683542 4.491493 4.815433 5.367766 5.883599 32 H 3.355521 4.743990 5.175044 5.794216 6.458043 33 H 3.038247 3.108469 2.796480 4.285030 3.823854 34 H 2.377346 3.034013 3.958659 3.469725 4.982692 35 H 2.423594 3.921191 4.930005 4.521394 6.159231 36 H 4.974531 3.401339 2.138272 3.847296 1.082495 37 H 4.972978 3.399157 3.845089 2.136328 3.376955 38 H 3.758314 4.446616 4.182015 5.745733 5.310861 39 O 3.460915 4.582761 5.747570 4.767478 6.808165 40 H 4.412486 5.456655 6.602320 5.545495 7.607837 41 O 4.373962 5.210188 6.600237 4.861304 7.490810 42 H 4.371725 5.397643 6.771728 5.183208 7.739838 6 7 8 9 10 6 C 0.000000 7 C 1.385606 0.000000 8 O 4.093005 5.075894 0.000000 9 Si 4.933854 6.052072 1.606151 0.000000 10 H 4.866098 5.401890 2.176123 2.881701 0.000000 11 C 5.116940 5.683872 2.493062 3.952680 2.969902 12 C 5.261950 5.320651 3.661239 4.939272 2.358678 13 C 4.411970 5.610785 2.894361 1.859437 4.002217 14 C 4.700948 6.014230 3.795145 2.855444 5.273565 15 C 4.340058 5.325315 3.622776 2.828530 4.049947 16 C 4.914761 6.148243 4.995576 4.151550 6.303179 17 C 4.572595 5.476996 4.866110 4.133117 5.319142 18 C 4.853230 5.891060 5.440493 4.659152 6.322559 19 H 5.177741 6.545493 3.875867 2.980537 5.646252 20 H 4.571393 5.364728 3.568263 2.938411 3.390375 21 H 5.516135 6.759541 5.809781 5.001200 7.281574 22 H 4.961011 5.634956 5.608024 4.972257 5.711553 23 H 5.415980 6.336160 6.481092 5.741764 7.310015 24 H 6.191486 6.340855 3.952448 5.023385 2.380335 25 H 5.248281 5.088114 4.302448 5.467263 2.729902 26 C 6.014582 6.281687 3.943830 5.393908 3.813959 27 C 5.644150 5.606474 4.368234 5.843638 3.665859 28 H 2.147806 1.082670 6.101253 7.000772 6.458143 29 H 3.839872 3.365529 4.488584 5.797420 3.666033 30 H 2.128947 3.374161 2.172223 2.929129 3.617649 31 H 6.346358 6.579860 4.635101 6.121900 4.818676 32 H 6.965664 7.260763 4.426013 5.698940 4.047539 33 H 5.018271 4.837357 4.563849 6.118468 4.144120 34 H 4.605828 5.263454 2.564436 4.065040 3.645579 35 H 5.838278 6.553652 2.492223 3.638684 3.149128 36 H 3.376167 2.146221 6.032070 7.204789 5.667688 37 H 1.082650 2.146563 4.592395 5.197160 5.644266 38 H 6.614402 6.438626 5.400895 6.827196 4.485706 39 O 6.000929 6.922553 2.602719 1.646497 2.520031 40 H 6.708043 7.659135 3.488803 2.254400 3.401543 41 O 6.013627 7.245867 2.672343 1.640716 4.284044 42 H 6.395773 7.585260 2.806916 2.246313 4.434335 11 12 13 14 15 11 C 0.000000 12 C 2.613382 0.000000 13 C 5.382255 6.052744 0.000000 14 C 6.182097 7.179330 1.396978 0.000000 15 C 6.004127 6.084616 1.397942 2.397144 0.000000 16 C 7.357321 8.152343 2.424723 1.389039 2.771274 17 C 7.208449 7.204767 2.426434 2.774771 1.387593 18 C 7.810685 8.163557 2.802201 2.405146 2.402418 19 H 6.093617 7.463032 2.147346 1.083907 3.381649 20 H 5.764497 5.451063 2.152096 3.384538 1.085403 21 H 8.085415 9.063551 3.403561 2.146854 3.854252 22 H 7.839780 7.495409 3.404673 3.857619 2.145386 23 H 8.808493 9.079623 3.885145 3.387378 3.384294 24 H 2.912314 1.097701 6.329381 7.527702 6.393430 25 H 3.633949 1.089352 6.334105 7.509234 6.124484 26 C 1.527317 2.415220 6.814258 7.668251 7.300125 27 C 2.485214 1.518070 7.023326 7.991743 7.223261 28 H 6.726147 6.345773 6.381398 6.644678 6.026314 29 H 4.031628 2.411137 6.257512 7.213743 6.009224 30 H 3.817142 4.652670 2.802345 3.230941 3.286966 31 H 2.174948 3.382615 7.494293 8.211215 8.066264 32 H 2.153090 2.773507 7.280070 8.202580 7.777841 33 H 2.867258 2.163042 7.083457 7.945434 7.251945 34 H 1.091266 3.395419 5.284317 5.870840 6.013191 35 H 1.088247 3.324114 5.294293 6.072575 6.067377 36 H 5.982006 4.820681 7.101845 7.776072 6.675114 37 H 5.855645 6.258234 4.381465 4.352320 4.387597 38 H 3.432444 2.193997 8.045942 9.053130 8.190103 39 O 4.458277 4.809847 2.872416 4.096002 3.266717 40 H 5.392184 5.704640 3.089792 4.217038 3.404284 41 O 4.541008 6.127800 2.781160 3.104198 4.059387 42 H 4.154276 6.022714 3.651737 3.965854 4.905906 16 17 18 19 20 16 C 0.000000 17 C 2.403792 0.000000 18 C 1.388431 1.388655 0.000000 19 H 2.143353 3.858654 3.385119 0.000000 20 H 3.856621 2.138734 3.381514 4.283798 0.000000 21 H 1.082980 3.385387 2.145371 2.467627 4.939599 22 H 3.386194 1.082853 2.146985 4.941504 2.459750 23 H 2.146823 2.145889 1.082945 4.279532 4.274305 24 H 8.581770 7.603666 8.615330 7.779108 5.681794 25 H 8.350180 7.127746 8.181134 7.928966 5.393377 26 C 8.803822 8.484634 9.170846 7.613064 6.933329 27 C 8.988810 8.311750 9.132741 8.132966 6.722679 28 H 6.581577 5.957816 6.243137 7.196682 6.137496 29 H 7.852992 6.761516 7.648725 7.668309 5.501213 30 H 3.989959 4.037502 4.341824 3.519076 3.605083 31 H 9.328599 9.201440 9.779953 8.062601 7.793143 32 H 9.405353 9.036404 9.780271 8.122761 7.336662 33 H 8.837487 8.218850 8.961482 8.106752 6.841653 34 H 6.990699 7.111701 7.545119 5.696647 5.952646 35 H 7.351865 7.347650 7.912896 5.870762 5.860691 36 H 8.036985 6.976430 7.660431 8.328705 6.388812 37 H 4.343507 4.382051 4.357775 4.803326 4.851949 38 H 10.049361 9.277819 10.151259 9.202297 7.617629 39 O 5.246181 4.625458 5.462600 4.381142 2.886174 40 H 5.281162 4.655231 5.463042 4.524639 3.077087 41 O 4.480596 5.189814 5.360661 2.662065 4.399277 42 H 5.344313 6.076206 6.258674 3.415824 5.158462 21 22 23 24 25 21 H 0.000000 22 H 4.281100 0.000000 23 H 2.472524 2.473274 0.000000 24 H 9.520054 7.898653 9.572186 0.000000 25 H 9.300625 7.263303 9.027182 1.744532 0.000000 26 C 9.547336 9.014583 10.142072 2.649834 3.426702 27 C 9.806686 8.674547 10.038661 2.138670 2.222417 28 H 7.089328 6.023889 6.519016 7.377582 6.049385 29 H 8.709315 6.884164 8.377100 3.450464 1.936925 30 H 4.701287 4.769962 5.225348 5.336421 4.987295 31 H 9.989367 9.773574 10.728664 3.706094 4.313791 32 H 10.176751 9.559670 10.786004 2.557587 3.787760 33 H 9.605324 8.567714 9.805571 3.057181 2.577913 34 H 7.616954 7.810649 8.505231 3.895374 4.308498 35 H 8.059659 8.049974 8.954476 3.302388 4.367579 36 H 8.753776 6.943977 8.127885 5.864867 4.289834 37 H 4.786426 4.845513 4.807288 7.147476 6.290159 38 H 10.882556 9.581455 11.047611 2.500583 2.634516 39 O 6.186372 5.229254 6.510865 4.588058 5.233732 40 H 6.198444 5.228625 6.472935 5.419028 6.070914 41 O 5.063955 6.151701 6.407988 6.129073 6.816883 42 H 5.871896 7.024577 7.305098 5.967285 6.829062 26 27 28 29 30 26 C 0.000000 27 C 1.534975 0.000000 28 H 7.282535 6.572607 0.000000 29 H 4.002399 2.784200 4.255084 0.000000 30 H 5.098585 5.183757 4.267551 4.286528 0.000000 31 H 1.090116 2.188550 7.513008 4.571093 5.552568 32 H 1.092013 2.147563 8.281502 4.772321 5.895451 33 H 2.165306 1.093899 5.737917 2.293188 4.906608 34 H 2.196676 3.085525 6.250243 4.232626 3.358040 35 H 2.199168 3.367308 7.602320 5.003272 4.233234 36 H 6.082604 4.972358 2.479069 2.419728 4.924162 37 H 6.868134 6.631215 2.481405 4.922512 2.437219 38 H 2.178337 1.091117 7.350744 3.394558 6.262944 39 O 5.662364 5.969900 7.903930 6.042360 4.223548 40 H 6.588045 6.901595 8.600091 6.909237 4.950679 41 O 6.015042 6.799281 8.153179 7.150769 3.899893 42 H 5.567874 6.531145 8.525715 7.245458 4.270778 31 32 33 34 35 31 H 0.000000 32 H 1.756414 0.000000 33 H 2.442551 3.040910 0.000000 34 H 2.389426 3.015797 3.100788 0.000000 35 H 2.792033 2.355342 3.902873 1.744569 0.000000 36 H 6.395476 6.991216 4.148559 5.822898 6.987228 37 H 7.145720 7.815660 6.010890 5.239842 6.475625 38 H 2.624072 2.405294 1.760032 4.073953 4.193826 39 O 6.568749 5.717167 6.466150 4.931844 4.055047 40 H 7.494407 6.584492 7.414912 5.850743 4.921069 41 O 6.576412 6.230395 7.100485 4.502148 3.937411 42 H 6.053526 5.709314 6.888621 4.129902 3.403778 36 37 38 39 40 36 H 0.000000 37 H 4.278978 0.000000 38 H 5.506777 7.626249 0.000000 39 O 7.725910 6.414083 6.804864 0.000000 40 H 8.520233 7.034656 7.707525 0.959812 0.000000 41 O 8.540560 6.100508 7.769997 2.723345 3.001265 42 H 8.770973 6.550721 7.461400 3.166546 3.543241 41 42 41 O 0.000000 42 H 0.959750 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3772847 0.2109859 0.1544273 Leave Link 202 at Sat Mar 3 14:42:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5218088402 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031710129 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5186378273 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.93D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 389.571 Ang**2 GePol: Cavity volume = 490.048 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151772095 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5034606178 Hartrees. Leave Link 301 at Sat Mar 3 14:42:10 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96393. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.16D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 14:42:13 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 14:42:13 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000012 0.000024 Rot= 1.000000 0.000075 -0.000033 0.000001 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46060934838 Leave Link 401 at Sat Mar 3 14:42:22 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1879 375. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 350. Iteration 1 A^-1*A deviation from orthogonality is 5.24D-13 for 2757 822. E= -1479.00439083742 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00439083742 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 4.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.75D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00444846577 Delta-E= -0.000057628353 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00444846577 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.55D-04 DE=-5.76D-05 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.12D+00 E= -1479.00445218748 Delta-E= -0.000003721711 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00445218748 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.267D-01 0.991D+00 Coeff: -0.178D-01 0.267D-01 0.991D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=5.51D-05 DE=-3.72D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.82D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00445234582 Delta-E= -0.000000158342 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00445234582 IErMin= 4 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.118D+00 0.559D+00 0.557D+00 Coeff: 0.232D-02-0.118D+00 0.559D+00 0.557D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=3.18D-05 DE=-1.58D-07 OVMax= 5.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.68D-01 E= -1479.00445242835 Delta-E= -0.000000082523 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00445242835 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 9.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.484D-01 0.105D+00 0.203D+00 0.738D+00 Coeff: 0.268D-02-0.484D-01 0.105D+00 0.203D+00 0.738D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=9.08D-06 DE=-8.25D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00445243196 Delta-E= -0.000000003610 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00445243196 IErMin= 6 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.642D-02-0.872D-02 0.226D-01 0.233D+00 0.759D+00 Coeff: 0.681D-03-0.642D-02-0.872D-02 0.226D-01 0.233D+00 0.759D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=3.06D-06 DE=-3.61D-09 OVMax= 3.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.25D-01 8.74D-01 CP: 9.58D-01 E= -1479.00445243222 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00445243222 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.379D-02-0.186D-01-0.167D-01 0.930D-02 0.334D+00 Coeff-Com: 0.688D+00 Coeff: -0.516D-04 0.379D-02-0.186D-01-0.167D-01 0.930D-02 0.334D+00 Coeff: 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=6.21D-07 DE=-2.58D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00445243 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473735144839D+03 PE=-7.572446971043D+03 EE= 2.573203913154D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Sat Mar 3 14:56:32 2018, MaxMem= 3087007744 cpu: 10145.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 14:56:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46850915D+02 Leave Link 801 at Sat Mar 3 14:56:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 14:56:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 14:56:33 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 14:56:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 14:56:33 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96393. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 14:56:55 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 14:56:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:01:40 2018, MaxMem= 3087007744 cpu: 3414.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48499448D-01-1.64057183D-01 1.08491914D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000032391 -0.000020456 -0.000086847 2 6 -0.000014916 -0.000000519 -0.000016194 3 6 -0.000053131 0.000229965 -0.000023328 4 6 0.000056705 -0.000230666 -0.000085412 5 6 -0.000066291 0.000220419 0.000009083 6 6 0.000051843 -0.000255143 -0.000057333 7 6 0.000010367 -0.000018411 -0.000063434 8 8 -0.000009624 -0.000037972 -0.000047287 9 14 -0.000015136 -0.000035973 0.000051642 10 1 -0.000002054 -0.000000973 -0.000004178 11 6 0.000018204 -0.000037403 0.000017290 12 6 -0.000020382 0.000005746 -0.000048844 13 6 0.000028952 -0.000002158 0.000039799 14 6 -0.000053447 0.000095699 -0.000017914 15 6 0.000111579 -0.000060772 0.000060310 16 6 -0.000075214 0.000140996 -0.000028913 17 6 0.000091398 -0.000017344 0.000049966 18 6 0.000004774 0.000084487 -0.000011327 19 1 -0.000006653 0.000015197 -0.000002460 20 1 0.000010433 -0.000014544 0.000010151 21 1 -0.000007232 0.000021678 -0.000007857 22 1 0.000010148 -0.000008097 0.000004985 23 1 -0.000001143 0.000010193 -0.000001060 24 1 -0.000002356 -0.000004658 -0.000008767 25 1 -0.000001558 0.000006724 -0.000007713 26 6 0.000036431 -0.000062180 0.000097376 27 6 0.000006562 0.000016030 0.000061240 28 1 0.000001798 -0.000002151 -0.000004208 29 1 -0.000029430 0.000031128 0.000012048 30 1 0.000020273 -0.000030628 -0.000007835 31 1 0.000002614 -0.000004730 0.000015445 32 1 0.000006249 -0.000011324 0.000005861 33 1 -0.000001075 0.000006650 0.000008856 34 1 -0.000002010 -0.000001754 0.000001229 35 1 0.000005837 -0.000004422 -0.000000870 36 1 -0.000023628 0.000032155 -0.000000684 37 1 0.000027378 -0.000033059 -0.000019214 38 1 0.000001220 0.000000385 0.000006693 39 8 -0.000032448 -0.000018445 0.000014156 40 1 0.000002146 -0.000002068 0.000007156 41 8 -0.000048994 -0.000004979 0.000073969 42 1 -0.000005799 0.000003375 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255143 RMS 0.000055516 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:01:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 300 Point Number: 174 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448650 -0.264933 -1.164968 2 6 1.620904 -0.440386 0.665910 3 6 2.859463 -0.287563 1.295799 4 6 0.521365 -0.748603 1.472204 5 6 2.991937 -0.423850 2.670272 6 6 0.651910 -0.879587 2.847528 7 6 1.886760 -0.716229 3.454460 8 8 -0.324296 -0.505125 -1.109679 9 14 -1.655371 0.365819 -1.331985 10 1 1.135249 1.032339 -1.601048 11 6 1.511932 -1.871331 -2.098165 12 6 3.262058 0.013025 -1.633375 13 6 -2.407750 0.965515 0.259177 14 6 -3.456646 0.284880 0.882154 15 6 -1.865478 2.077562 0.909971 16 6 -3.944849 0.697891 2.115244 17 6 -2.350139 2.496352 2.140878 18 6 -3.390720 1.803814 2.745812 19 1 -3.896592 -0.576145 0.392321 20 1 -1.047087 2.621974 0.449590 21 1 -4.759086 0.159409 2.584180 22 1 -1.915788 3.359632 2.629404 23 1 -3.769763 2.127498 3.707230 24 1 3.193875 0.443429 -2.640873 25 1 3.789970 0.750895 -1.030430 26 6 2.931522 -2.192185 -2.561321 27 6 3.915102 -1.353761 -1.733212 28 1 1.988419 -0.816614 4.527662 29 1 3.747103 -0.061675 0.727288 30 1 -0.448812 -0.886206 1.025227 31 1 3.141910 -3.258938 -2.483030 32 1 3.041825 -1.917535 -3.612460 33 1 4.036826 -1.798841 -0.741394 34 1 1.115917 -2.607452 -1.396625 35 1 0.794886 -1.809520 -2.914440 36 1 3.965959 -0.297931 3.125489 37 1 -0.223790 -1.107577 3.441919 38 1 4.900026 -1.331265 -2.202206 39 8 -1.216298 1.650858 -2.263029 40 1 -1.900021 2.285885 -2.487758 41 8 -2.827366 -0.534005 -2.045213 42 1 -2.544558 -1.192747 -2.683334 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.39344 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. Point Number175 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:01:41 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448358 -0.265124 -1.165839 2 6 0 1.620769 -0.440313 0.664983 3 6 0 2.858257 -0.281760 1.295504 4 6 0 0.522343 -0.754495 1.470484 5 6 0 2.990730 -0.418182 2.669966 6 6 0 0.652949 -0.886007 2.845749 7 6 0 1.886672 -0.716744 3.453391 8 8 0 -0.324449 -0.505856 -1.110598 9 14 0 -1.655545 0.365452 -1.331428 10 1 0 1.134511 1.031959 -1.602251 11 6 0 1.512384 -1.872241 -2.097690 12 6 0 3.261532 0.013208 -1.634618 13 6 0 -2.406920 0.965454 0.260086 14 6 0 -3.458097 0.287246 0.881838 15 6 0 -1.862651 2.076104 0.911629 16 6 0 -3.946712 0.701346 2.114405 17 6 0 -2.347676 2.495940 2.142024 18 6 0 -3.390666 1.805898 2.745676 19 1 0 -3.899593 -0.572608 0.391355 20 1 0 -1.042491 2.618662 0.452190 21 1 0 -4.762815 0.164824 2.582346 22 1 0 -1.911820 3.358140 2.631116 23 1 0 -3.770083 2.130468 3.706648 24 1 0 3.193053 0.441641 -2.642951 25 1 0 3.789010 0.752615 -1.033192 26 6 0 2.932521 -2.193728 -2.558875 27 6 0 3.915272 -1.353400 -1.731643 28 1 0 1.988304 -0.817348 4.526574 29 1 0 3.745028 -0.051220 0.727500 30 1 0 -0.446965 -0.896244 1.022809 31 1 0 3.143051 -3.260272 -2.478223 32 1 0 3.043740 -1.921204 -3.610468 33 1 0 4.036603 -1.796460 -0.738863 34 1 0 1.115266 -2.607762 -1.396166 35 1 0 0.796376 -1.810799 -2.914916 36 1 0 3.963854 -0.287538 3.125774 37 1 0 -0.221831 -1.118814 3.439622 38 1 0 4.900456 -1.331347 -2.200104 39 8 0 -1.216864 1.650454 -2.262734 40 1 0 -1.900396 2.286232 -2.485925 41 8 0 -2.828315 -0.534066 -2.043776 42 1 0 -2.546182 -1.192377 -2.682640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847248 0.000000 3 C 2.836600 1.397881 0.000000 4 C 2.836756 1.397885 2.389684 0.000000 5 C 4.137118 2.428424 1.387554 2.764924 0.000000 6 C 4.136545 2.427150 2.762563 1.387698 2.390602 7 C 4.661906 2.814664 2.406172 2.407226 1.386304 8 O 1.789930 2.634551 3.996144 2.727794 5.028993 9 Si 3.171633 3.920350 5.262515 3.721315 6.181675 10 H 1.404058 2.746703 3.618583 3.606642 4.878555 11 C 1.858836 3.113604 3.981805 3.867997 5.199071 12 C 1.893362 2.861109 2.972415 4.211197 4.334614 13 C 4.290775 4.285137 5.509058 3.606087 6.070963 14 C 5.345222 5.135294 6.355408 4.156396 6.729220 15 C 4.556314 4.304346 5.290921 3.743368 5.733107 16 C 6.387554 5.865241 6.924211 4.744107 7.049120 17 C 5.742413 5.152843 5.961036 4.387859 6.104869 18 C 6.557838 5.872753 6.746136 4.846996 6.758290 19 H 5.578529 5.528722 6.824266 4.555339 7.258958 20 H 4.139875 4.061472 4.933504 3.855361 5.514329 21 H 7.267215 6.692728 7.741843 5.478528 7.775926 22 H 6.231830 5.547351 6.147061 4.917924 6.188467 23 H 7.530745 6.702382 7.454351 5.634568 7.299241 24 H 2.392768 3.767273 4.018312 5.048147 5.385845 25 H 2.555786 3.001358 2.712759 4.383023 3.965022 26 C 2.804069 3.897232 4.303182 4.910813 5.522384 27 C 2.755021 3.441263 3.380727 4.703645 4.593863 28 H 5.744568 3.897322 3.388729 3.390086 2.147366 29 H 2.984155 2.160504 1.078026 3.381171 2.115845 30 H 2.963231 2.147425 3.372898 1.077062 3.841798 31 H 3.683102 4.488792 4.815979 5.360906 5.882561 32 H 3.356197 4.743139 5.175977 5.790918 6.457998 33 H 3.037485 3.105830 2.796689 4.279829 3.822776 34 H 2.377384 3.033432 3.961489 3.464656 4.984482 35 H 2.423522 3.920910 4.931222 4.519138 6.159990 36 H 4.974552 3.401306 2.138286 3.847341 1.082496 37 H 4.972785 3.399141 3.845106 2.136359 3.376952 38 H 3.758127 4.445112 4.182283 5.742286 5.310227 39 O 3.460640 4.582030 5.744660 4.769228 6.805486 40 H 4.412051 5.455352 6.598375 5.546967 7.603958 41 O 4.374133 5.209656 6.599360 4.860609 7.489599 42 H 4.372280 5.397746 6.772209 5.182280 7.739972 6 7 8 9 10 6 C 0.000000 7 C 1.385622 0.000000 8 O 4.092982 5.075778 0.000000 9 Si 4.933974 6.050862 1.606163 0.000000 10 H 4.867771 5.402150 2.176043 2.881317 0.000000 11 C 5.113597 5.682408 2.493053 3.953505 2.970290 12 C 5.261841 5.320799 3.661049 4.938992 2.358626 13 C 4.413203 5.609092 2.894859 1.859431 4.001806 14 C 4.704696 6.015599 3.797178 2.855496 5.274215 15 C 4.340871 5.321463 3.622427 2.828520 4.048803 16 C 4.920512 6.150791 4.997876 4.151630 6.304099 17 C 4.575647 5.474553 4.866598 4.133146 5.318690 18 C 4.858723 5.891933 5.442127 4.659218 6.323028 19 H 5.181497 6.548106 3.878398 2.980552 5.647239 20 H 4.570158 5.358370 3.566582 2.938381 3.387875 21 H 5.523054 6.763989 5.812636 5.001300 7.282941 22 H 4.963556 5.631106 5.608086 4.972284 5.710748 23 H 5.422498 6.337952 6.482936 5.741843 7.310689 24 H 6.191979 6.341441 3.952048 5.023425 2.380993 25 H 5.250347 5.089925 4.302359 5.466445 2.729144 26 C 6.009704 6.278743 3.943890 5.395032 3.814842 27 C 5.640365 5.604028 4.367981 5.843682 3.665966 28 H 2.147804 1.082669 6.101111 6.999488 6.458436 29 H 3.839895 3.365544 4.488423 5.794738 3.662761 30 H 2.129090 3.374286 2.172288 2.931719 3.620769 31 H 6.338960 6.575109 4.634734 6.122706 4.819212 32 H 6.962058 7.258624 4.426879 5.701412 4.049600 33 H 5.012732 4.833527 4.563181 6.117642 4.143372 34 H 4.601307 5.262055 2.563658 4.064676 3.645602 35 H 5.836187 6.552941 2.492928 3.640799 3.149396 36 H 3.376191 2.146214 6.031920 7.202131 5.665728 37 H 1.082647 2.146540 4.592466 5.198221 5.646766 38 H 6.610618 6.436042 5.400750 6.827509 4.486088 39 O 6.002202 6.921679 2.602594 1.646512 2.519473 40 H 6.708905 7.657363 3.488680 2.254375 3.400697 41 O 6.012530 7.244537 2.672258 1.640721 4.283851 42 H 6.394637 7.584675 2.806906 2.246295 4.434232 11 12 13 14 15 11 C 0.000000 12 C 2.613211 0.000000 13 C 5.382616 6.052108 0.000000 14 C 6.184388 7.180603 1.396967 0.000000 15 C 6.003023 6.082446 1.397956 2.397154 0.000000 16 C 7.359811 8.153985 2.424709 1.389044 2.771271 17 C 7.208068 7.203485 2.426435 2.774785 1.387582 18 C 7.811965 8.164095 2.802189 2.405149 2.402410 19 H 6.097039 7.465216 2.147310 1.083901 3.381641 20 H 5.761726 5.446813 2.152130 3.384560 1.085410 21 H 8.088911 9.066195 3.403548 2.146858 3.854249 22 H 7.838600 7.493238 3.404681 3.857633 2.145383 23 H 8.810021 9.080502 3.885134 3.387381 3.384285 24 H 2.911359 1.097716 6.329431 7.528996 6.392702 25 H 3.634013 1.089344 6.333041 7.510291 6.121701 26 C 1.527362 2.415173 6.814440 7.670315 7.298598 27 C 2.485368 1.518027 7.022405 7.993032 7.220302 28 H 6.724595 6.345960 6.379600 6.645864 6.022437 29 H 4.035160 2.411954 6.252884 7.212724 6.000456 30 H 3.811710 4.652092 2.808752 3.238431 3.294143 31 H 2.174973 3.382510 7.493815 8.212797 8.063810 32 H 2.153125 2.773692 7.281736 8.205605 7.778207 33 H 2.867723 2.162871 7.081317 7.946008 7.247211 34 H 1.091251 3.395997 5.283639 5.872481 6.011032 35 H 1.088256 3.323124 5.296161 6.075992 6.068021 36 H 5.983775 4.821311 7.097106 7.775022 6.666138 37 H 5.851237 6.258051 4.385001 4.358059 4.392099 38 H 3.432505 2.194009 8.045220 9.054481 8.187381 39 O 4.459306 4.809484 2.872295 4.095094 3.267231 40 H 5.393578 5.704108 3.088947 4.214760 3.404254 41 O 4.542608 6.128063 2.780992 3.103289 4.059546 42 H 4.156481 6.023398 3.651748 3.965650 4.906011 16 17 18 19 20 16 C 0.000000 17 C 2.403798 0.000000 18 C 1.388425 1.388662 0.000000 19 H 2.143380 3.858662 3.385133 0.000000 20 H 3.856625 2.138716 3.381507 4.283799 0.000000 21 H 1.082981 3.385392 2.145365 2.467671 4.939604 22 H 3.386196 1.082852 2.146990 4.941513 2.459731 23 H 2.146817 2.145894 1.082945 4.279551 4.274294 24 H 8.583480 7.603671 8.616488 7.780832 5.679714 25 H 8.351730 7.126016 8.181504 7.930963 5.388126 26 C 8.805955 8.483627 9.171585 7.616408 6.930103 27 C 8.990264 8.309466 9.132594 8.135654 6.717575 28 H 6.584027 5.955223 6.243904 7.199116 6.131271 29 H 7.851925 6.753514 7.644609 7.669750 5.488570 30 H 3.999013 4.046265 4.351462 3.524786 3.610376 31 H 9.330133 9.199388 9.779808 8.065782 7.788963 32 H 9.408420 9.037129 9.782303 8.126695 7.335725 33 H 8.838184 8.214818 8.960097 8.109157 6.834406 34 H 6.992706 7.110453 7.545773 5.699641 5.948769 35 H 7.355395 7.348858 7.915436 5.875089 5.859945 36 H 8.036032 6.967850 7.656103 8.330193 6.376326 37 H 4.352461 4.389695 4.367724 4.807931 4.854581 38 H 10.050831 9.275647 10.151146 9.205010 7.612874 39 O 5.245209 4.625524 5.462028 4.379866 2.887672 40 H 5.278475 4.654239 5.460886 4.522001 3.078803 41 O 4.479679 5.189689 5.360086 2.660636 4.399854 42 H 5.344091 6.076222 6.258548 3.415448 5.158707 21 22 23 24 25 21 H 0.000000 22 H 4.281099 0.000000 23 H 2.472514 2.473275 0.000000 24 H 9.522404 7.898194 9.573652 0.000000 25 H 9.303296 7.260536 9.027982 1.744475 0.000000 26 C 9.550555 9.012595 10.142995 2.649550 3.426692 27 C 9.809418 8.671059 10.038776 2.138751 2.222403 28 H 7.093821 6.019836 6.520807 7.378249 6.051308 29 H 8.710368 6.873676 8.373290 3.450729 1.936007 30 H 4.710051 4.778308 5.235178 5.336428 4.988924 31 H 9.992164 9.770385 10.728659 3.705914 4.313773 32 H 10.180607 9.559624 10.788161 2.557620 3.787755 33 H 9.607644 8.562149 9.804473 3.057160 2.577929 34 H 7.620212 7.808601 8.506244 3.894937 4.309617 35 H 8.063968 8.050511 8.957190 3.300229 4.366673 36 H 8.755266 6.932474 8.123912 5.865495 4.290628 37 H 4.796163 4.853129 4.818633 7.148017 6.292469 38 H 10.885273 9.578052 11.047721 2.500965 2.634368 39 O 6.185116 5.229620 6.510212 4.588373 5.232272 40 H 6.195254 5.228118 6.470545 5.419446 6.068917 41 O 5.062780 6.151735 6.407343 6.129265 6.816585 42 H 5.871587 7.024644 7.304946 5.967446 6.829226 26 27 28 29 30 26 C 0.000000 27 C 1.535012 0.000000 28 H 7.279392 6.570071 0.000000 29 H 4.006341 2.787838 4.255113 0.000000 30 H 5.092430 5.179296 4.267684 4.286499 0.000000 31 H 1.090112 2.188576 7.507895 4.575702 5.543831 32 H 1.092010 2.147545 8.279124 4.775627 5.890910 33 H 2.165470 1.093908 5.734023 2.298065 4.900639 34 H 2.196755 3.086422 6.248730 4.238102 3.349821 35 H 2.199208 3.367025 7.601540 5.005783 4.229419 36 H 6.083785 4.973221 2.479059 2.419803 4.924257 37 H 6.862022 6.626661 2.481339 4.922533 2.437459 38 H 2.178345 1.091114 7.347994 3.397736 6.258705 39 O 5.664171 5.970261 7.903028 6.038011 4.227672 40 H 6.590329 6.902017 8.598216 6.903665 4.954979 41 O 6.017228 6.800346 8.151661 7.149962 3.899480 42 H 5.570835 6.533047 8.524962 7.246421 4.269047 31 32 33 34 35 31 H 0.000000 32 H 1.756400 0.000000 33 H 2.442652 3.040962 0.000000 34 H 2.389252 3.015544 3.102333 0.000000 35 H 2.792589 2.355128 3.903137 1.744547 0.000000 36 H 6.396534 6.992312 4.149405 5.826305 6.988789 37 H 7.136467 7.810989 6.004432 5.233512 6.472692 38 H 2.624228 2.405088 1.760056 4.074704 4.193364 39 O 6.570428 5.720654 6.465472 4.931752 4.056938 40 H 7.496673 6.588748 7.414078 5.850895 4.923644 41 O 6.578613 6.233756 7.100954 4.502383 3.940472 42 H 6.056843 5.713080 6.890301 4.130924 3.407212 36 37 38 39 40 36 H 0.000000 37 H 4.278957 0.000000 38 H 5.507426 7.621647 0.000000 39 O 7.722155 6.416837 6.805635 0.000000 40 H 8.514979 7.037330 7.708447 0.959814 0.000000 41 O 8.539238 6.099454 7.771358 2.723389 3.001768 42 H 8.771372 6.549054 7.463549 3.166242 3.543509 41 42 41 O 0.000000 42 H 0.959749 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3773516 0.2109574 0.1544532 Leave Link 202 at Sat Mar 3 15:01:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5352308903 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031720496 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5320588406 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.20% GePol: Cavity surface area = 389.555 Ang**2 GePol: Cavity volume = 490.011 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151822814 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5168765592 Hartrees. Leave Link 301 at Sat Mar 3 15:01:41 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.17D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 15:01:44 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:01:45 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000012 0.000025 Rot= 1.000000 0.000075 -0.000034 0.000000 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46064577595 Leave Link 401 at Sat Mar 3 15:01:53 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1938 1775. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-12 for 2686 822. E= -1479.00441274738 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00441274738 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=5.68D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00447029498 Delta-E= -0.000057547607 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00447029498 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=1.53D-04 DE=-5.75D-05 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.31D-06 CP: 1.00D+00 1.12D+00 E= -1479.00447401016 Delta-E= -0.000003715182 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00447401016 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.252D-01 0.992D+00 Coeff: -0.176D-01 0.252D-01 0.992D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=5.44D-05 DE=-3.72D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.79D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00447416812 Delta-E= -0.000000157960 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00447416812 IErMin= 4 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-02-0.118D+00 0.559D+00 0.556D+00 Coeff: 0.234D-02-0.118D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.14D-05 DE=-1.58D-07 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.69D-01 E= -1479.00447425014 Delta-E= -0.000000082014 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00447425014 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 9.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.482D-01 0.105D+00 0.203D+00 0.738D+00 Coeff: 0.268D-02-0.482D-01 0.105D+00 0.203D+00 0.738D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=9.03D-06 DE=-8.20D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.19D-01 7.98D-01 E= -1479.00447425363 Delta-E= -0.000000003497 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00447425363 IErMin= 6 ErrMin= 3.68D-07 ErrMax= 3.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-03-0.642D-02-0.874D-02 0.228D-01 0.234D+00 0.758D+00 Coeff: 0.682D-03-0.642D-02-0.874D-02 0.228D-01 0.234D+00 0.758D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.05D-06 DE=-3.50D-09 OVMax= 3.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.25D-01 8.74D-01 CP: 9.57D-01 E= -1479.00447425386 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00447425386 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-04 0.380D-02-0.186D-01-0.167D-01 0.936D-02 0.335D+00 Coeff-Com: 0.687D+00 Coeff: -0.521D-04 0.380D-02-0.186D-01-0.167D-01 0.936D-02 0.335D+00 Coeff: 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=6.11D-07 DE=-2.22D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00447425 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473735113028D+03 PE=-7.572474706311D+03 EE= 2.573218242470D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Sat Mar 3 15:16:05 2018, MaxMem= 3087007744 cpu: 10165.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:16:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46586935D+02 Leave Link 801 at Sat Mar 3 15:16:05 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:16:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:16:06 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:16:06 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:16:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96394. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 15:16:28 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:16:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:21:12 2018, MaxMem= 3087007744 cpu: 3405.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48542158D-01-1.63417818D-01 1.09372387D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000031593 -0.000020761 -0.000089877 2 6 -0.000016417 0.000000187 -0.000017428 3 6 -0.000055795 0.000230371 -0.000022840 4 6 0.000055870 -0.000229558 -0.000087349 5 6 -0.000070269 0.000221680 0.000009059 6 6 0.000049441 -0.000252431 -0.000059035 7 6 0.000007034 -0.000016204 -0.000063887 8 8 -0.000009486 -0.000037471 -0.000049581 9 14 -0.000015538 -0.000035856 0.000051484 10 1 -0.000001968 -0.000000969 -0.000004371 11 6 0.000018568 -0.000037502 0.000016132 12 6 -0.000019505 0.000004816 -0.000048490 13 6 0.000030142 -0.000002520 0.000040756 14 6 -0.000052281 0.000095755 -0.000017456 15 6 0.000113486 -0.000062614 0.000061298 16 6 -0.000072802 0.000140578 -0.000027224 17 6 0.000094067 -0.000019530 0.000052361 18 6 0.000007778 0.000082943 -0.000009958 19 1 -0.000006420 0.000015496 -0.000002334 20 1 0.000010362 -0.000014878 0.000010311 21 1 -0.000006780 0.000021803 -0.000007778 22 1 0.000010267 -0.000008595 0.000005110 23 1 -0.000000846 0.000010028 -0.000000780 24 1 -0.000002167 -0.000004643 -0.000008868 25 1 -0.000001285 0.000006822 -0.000007493 26 6 0.000036948 -0.000062879 0.000097976 27 6 0.000006866 0.000015171 0.000062390 28 1 0.000001509 -0.000001860 -0.000004256 29 1 -0.000029225 0.000031236 0.000011682 30 1 0.000021010 -0.000030530 -0.000007856 31 1 0.000002557 -0.000004844 0.000015550 32 1 0.000006390 -0.000011398 0.000005951 33 1 -0.000001025 0.000006427 0.000009051 34 1 -0.000002041 -0.000001694 0.000001032 35 1 0.000006067 -0.000004396 -0.000000923 36 1 -0.000023586 0.000032389 -0.000000497 37 1 0.000027744 -0.000032846 -0.000019727 38 1 0.000001229 0.000000304 0.000006874 39 8 -0.000034769 -0.000017816 0.000013630 40 1 0.000002266 -0.000002258 0.000007366 41 8 -0.000049876 -0.000005441 0.000075388 42 1 -0.000005927 0.000003490 0.000004607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252431 RMS 0.000055667 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:21:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 300 Point Number: 175 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448358 -0.265124 -1.165839 2 6 1.620769 -0.440313 0.664983 3 6 2.858257 -0.281760 1.295504 4 6 0.522343 -0.754495 1.470484 5 6 2.990730 -0.418182 2.669966 6 6 0.652949 -0.886007 2.845749 7 6 1.886672 -0.716744 3.453391 8 8 -0.324449 -0.505856 -1.110598 9 14 -1.655545 0.365452 -1.331428 10 1 1.134511 1.031959 -1.602251 11 6 1.512384 -1.872241 -2.097690 12 6 3.261532 0.013208 -1.634618 13 6 -2.406920 0.965454 0.260086 14 6 -3.458097 0.287246 0.881838 15 6 -1.862651 2.076104 0.911629 16 6 -3.946712 0.701346 2.114405 17 6 -2.347676 2.495940 2.142024 18 6 -3.390666 1.805898 2.745676 19 1 -3.899593 -0.572608 0.391355 20 1 -1.042491 2.618662 0.452190 21 1 -4.762815 0.164824 2.582346 22 1 -1.911820 3.358140 2.631116 23 1 -3.770083 2.130468 3.706648 24 1 3.193053 0.441641 -2.642951 25 1 3.789010 0.752615 -1.033192 26 6 2.932521 -2.193728 -2.558875 27 6 3.915272 -1.353400 -1.731643 28 1 1.988304 -0.817348 4.526574 29 1 3.745028 -0.051220 0.727500 30 1 -0.446965 -0.896244 1.022809 31 1 3.143051 -3.260272 -2.478223 32 1 3.043740 -1.921204 -3.610468 33 1 4.036603 -1.796460 -0.738863 34 1 1.115266 -2.607762 -1.396166 35 1 0.796376 -1.810799 -2.914916 36 1 3.963854 -0.287538 3.125774 37 1 -0.221831 -1.118814 3.439622 38 1 4.900456 -1.331347 -2.200104 39 8 -1.216864 1.650454 -2.262734 40 1 -1.900396 2.286232 -2.485925 41 8 -2.828315 -0.534066 -2.043776 42 1 -2.546182 -1.192377 -2.682640 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.50493 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. Point Number176 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:21:13 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448075 -0.265317 -1.166737 2 6 0 1.620609 -0.440223 0.664032 3 6 0 2.856986 -0.275956 1.295207 4 6 0 0.523309 -0.760339 1.468720 5 6 0 2.989429 -0.412496 2.669663 6 6 0 0.653945 -0.892345 2.843931 7 6 0 1.886502 -0.717198 3.452307 8 8 0 -0.324598 -0.506577 -1.111558 9 14 0 -1.655724 0.365087 -1.330875 10 1 0 1.133795 1.031571 -1.603509 11 6 0 1.512844 -1.873149 -2.097241 12 6 0 3.261029 0.013370 -1.635848 13 6 0 -2.406065 0.965380 0.261010 14 6 0 -3.459516 0.289605 0.881541 15 6 0 -1.859778 2.074607 0.913319 16 6 0 -3.948515 0.704777 2.113600 17 6 0 -2.345142 2.495474 2.143216 18 6 0 -3.390535 1.807937 2.745587 19 1 0 -3.902576 -0.569059 0.390397 20 1 0 -1.037852 2.615304 0.454827 21 1 0 -4.766475 0.170221 2.580547 22 1 0 -1.907766 3.356574 2.632887 23 1 0 -3.770305 2.133379 3.706125 24 1 0 3.192288 0.439835 -2.645014 25 1 0 3.788072 0.754299 -1.035929 26 6 0 2.933536 -2.195284 -2.556417 27 6 0 3.915450 -1.353062 -1.730049 28 1 0 1.988088 -0.818002 4.525475 29 1 0 3.742878 -0.040782 0.727725 30 1 0 -0.445095 -0.906237 1.020325 31 1 0 3.144189 -3.261617 -2.473391 32 1 0 3.045701 -1.924897 -3.608457 33 1 0 4.036368 -1.794103 -0.736310 34 1 0 1.114596 -2.608069 -1.395751 35 1 0 0.797900 -1.812062 -2.915436 36 1 0 3.961623 -0.277137 3.126080 37 1 0 -0.219910 -1.129939 3.437262 38 1 0 4.900903 -1.331461 -2.197959 39 8 0 -1.217470 1.650059 -2.262448 40 1 0 -1.900811 2.286595 -2.484061 41 8 0 -2.829280 -0.534135 -2.042315 42 1 0 -2.547832 -1.192010 -2.681928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847180 0.000000 3 C 2.836603 1.397853 0.000000 4 C 2.836525 1.397879 2.389724 0.000000 5 C 4.137077 2.428373 1.387556 2.764961 0.000000 6 C 4.136334 2.427100 2.762583 1.387695 2.390629 7 C 4.661758 2.814586 2.406161 2.407234 1.386298 8 O 1.789866 2.634569 3.996021 2.727852 5.028843 9 Si 3.171422 3.919507 5.260399 3.721894 6.179514 10 H 1.404087 2.746799 3.616846 3.608632 4.877367 11 C 1.858805 3.112798 3.983271 3.864402 5.199729 12 C 1.893287 2.861148 2.972885 4.210947 4.335038 13 C 4.290393 4.283953 5.505469 3.608033 6.067249 14 C 5.346759 5.136890 6.355248 4.160535 6.728984 15 C 4.554532 4.301117 5.283829 3.744928 5.725839 16 C 6.389434 5.867488 6.924337 4.749699 7.049296 17 C 5.741625 5.151067 5.955005 4.391273 6.098450 18 C 6.558720 5.873557 6.743718 4.852278 6.755740 19 H 5.580895 5.531460 6.826146 4.559366 7.260805 20 H 4.136094 4.055543 4.922945 3.854888 5.503823 21 H 7.269970 6.696306 7.743922 5.484880 7.778274 22 H 6.230322 5.544502 6.139017 4.920811 6.179787 23 H 7.531933 6.703709 7.452409 5.640452 7.297241 24 H 2.392660 3.767553 4.018722 5.048432 5.386410 25 H 2.555840 3.002440 2.713401 4.384755 3.966189 26 C 2.804029 3.895549 4.304032 4.906117 5.522080 27 C 2.754715 3.439650 3.381225 4.700007 4.593435 28 H 5.744420 3.897243 3.388721 3.390082 2.147360 29 H 2.984212 2.160471 1.078030 3.381192 2.115888 30 H 2.962788 2.147382 3.372915 1.077103 3.841881 31 H 3.682657 4.486087 4.816533 5.354030 5.881534 32 H 3.356875 4.742288 5.176924 5.787606 6.457965 33 H 3.036728 3.103198 2.796922 4.274624 3.821723 34 H 2.377424 3.032871 3.964332 3.459612 4.986294 35 H 2.423447 3.920635 4.932441 4.516895 6.160756 36 H 4.974570 3.401269 2.138298 3.847380 1.082498 37 H 4.972581 3.399122 3.845124 2.136385 3.376950 38 H 3.757939 4.443605 4.182571 5.738820 5.309612 39 O 3.460401 4.581294 5.741745 4.770948 6.802783 40 H 4.411647 5.454028 6.594404 5.548390 7.600027 41 O 4.374319 5.209093 6.598434 4.859875 7.488318 42 H 4.372852 5.397826 6.772652 5.181324 7.740053 6 7 8 9 10 6 C 0.000000 7 C 1.385638 0.000000 8 O 4.092952 5.075647 0.000000 9 Si 4.934036 6.049590 1.606174 0.000000 10 H 4.869438 5.402410 2.175966 2.880963 0.000000 11 C 5.110270 5.680961 2.493047 3.954345 2.970664 12 C 5.261713 5.320938 3.660867 4.938742 2.358581 13 C 4.414327 5.607279 2.895360 1.859425 4.001428 14 C 4.708348 6.016843 3.799219 2.855547 5.274893 15 C 4.341528 5.317448 3.622073 2.828516 4.047694 16 C 4.926136 6.153175 5.000180 4.151708 6.305043 17 C 4.578520 5.471910 4.867080 4.133178 5.318267 18 C 4.864053 5.892612 5.443759 4.659284 6.323523 19 H 5.185193 6.550623 3.880940 2.980562 5.648249 20 H 4.568763 5.351850 3.564889 2.938362 3.385411 21 H 5.529862 6.768277 5.815494 5.001396 7.284328 22 H 4.965906 5.627036 5.608140 4.972317 5.709973 23 H 5.428846 6.339533 6.484777 5.741923 7.311388 24 H 6.192447 6.342013 3.951667 5.023522 2.381654 25 H 5.252380 5.091713 4.302277 5.465656 2.728409 26 C 6.004826 6.275809 3.943955 5.396180 3.815717 27 C 5.636574 5.601586 4.367731 5.843745 3.666073 28 H 2.147803 1.082668 6.100955 6.998136 6.458729 29 H 3.839921 3.365564 4.488239 5.792017 3.659495 30 H 2.129230 3.374406 2.172366 2.934285 3.623880 31 H 6.331561 6.570368 4.634363 6.123519 4.819735 32 H 6.958446 7.256491 4.427759 5.703929 4.051654 33 H 5.007202 4.829716 4.562517 6.116823 4.142632 34 H 4.596826 5.260693 2.562872 4.064300 3.645615 35 H 5.834116 6.552246 2.493645 3.642950 3.149639 36 H 3.376214 2.146208 6.031743 7.199409 5.663775 37 H 1.082644 2.146521 4.592528 5.199211 5.649250 38 H 6.606824 6.433463 5.400608 6.827846 4.486468 39 O 6.003425 6.920764 2.602469 1.646526 2.518963 40 H 6.709690 7.655520 3.488555 2.254351 3.399895 41 O 6.011370 7.243133 2.672171 1.640725 4.283684 42 H 6.393457 7.584036 2.806893 2.246275 4.434149 11 12 13 14 15 11 C 0.000000 12 C 2.613041 0.000000 13 C 5.382978 6.051475 0.000000 14 C 6.186680 7.181872 1.396957 0.000000 15 C 6.001902 6.080264 1.397970 2.397165 0.000000 16 C 7.362291 8.155607 2.424696 1.389049 2.771268 17 C 7.207663 7.202175 2.426438 2.774800 1.387572 18 C 7.813226 8.164604 2.802179 2.405152 2.402403 19 H 6.100473 7.467404 2.147275 1.083895 3.381633 20 H 5.758933 5.442551 2.152166 3.384585 1.085417 21 H 8.092398 9.068815 3.403537 2.146862 3.854248 22 H 7.837391 7.491032 3.404690 3.857648 2.145381 23 H 8.811526 9.081342 3.885124 3.387384 3.384277 24 H 2.910408 1.097731 6.329513 7.530316 6.391993 25 H 3.634079 1.089336 6.331978 7.511336 6.118904 26 C 1.527409 2.415130 6.814619 7.672375 7.297046 27 C 2.485525 1.517985 7.021471 7.994303 7.217310 28 H 6.723062 6.346137 6.377672 6.646912 6.018383 29 H 4.038694 2.412796 6.248175 7.211608 5.991583 30 H 3.806267 4.651483 2.815122 3.245926 3.301243 31 H 2.174998 3.382406 7.493315 8.214357 8.061313 32 H 2.153161 2.773884 7.283422 8.208651 7.778573 33 H 2.868197 2.162702 7.079148 7.946544 7.242425 34 H 1.091237 3.396581 5.282939 5.874102 6.008839 35 H 1.088265 3.322130 5.298055 6.079443 6.068674 36 H 5.985554 4.821948 7.092245 7.773832 6.657006 37 H 5.846839 6.257838 4.388418 4.363698 4.396427 38 H 3.432567 2.194021 8.044489 9.055815 8.184629 39 O 4.460370 4.809192 2.872175 4.094176 3.267766 40 H 5.395010 5.703649 3.088091 4.212459 3.404235 41 O 4.544230 6.128364 2.780820 3.102366 4.059709 42 H 4.158714 6.024126 3.651755 3.965433 4.906118 16 17 18 19 20 16 C 0.000000 17 C 2.403805 0.000000 18 C 1.388420 1.388670 0.000000 19 H 2.143408 3.858671 3.385147 0.000000 20 H 3.856630 2.138697 3.381500 4.283802 0.000000 21 H 1.082982 3.385397 2.145358 2.467714 4.939610 22 H 3.386199 1.082852 2.146995 4.941521 2.459711 23 H 2.146811 2.145899 1.082945 4.279570 4.274282 24 H 8.585200 7.603679 8.617647 7.782588 5.677655 25 H 8.353248 7.124252 8.181835 7.932954 5.382865 26 C 8.808066 8.482582 9.172289 7.619760 6.926851 27 C 8.991679 8.307132 9.132396 8.138334 6.712438 28 H 6.586292 5.952408 6.244449 7.201442 6.124873 29 H 7.850734 6.745384 7.640361 7.671104 5.475824 30 H 4.008062 4.054960 4.361064 3.530534 3.615577 31 H 9.331624 9.197278 9.779608 8.068955 7.784737 32 H 9.411492 9.037844 9.784327 8.130663 7.334787 33 H 8.838820 8.210713 8.958637 8.111537 6.827107 34 H 6.994682 7.109165 7.546389 5.702622 5.944854 35 H 7.358949 7.350071 7.917990 5.879461 5.859200 36 H 8.034896 6.959072 7.651571 8.331555 6.363691 37 H 4.361279 4.397134 4.377486 4.812484 4.857035 38 H 10.052264 9.273425 10.150981 9.207719 7.608091 39 O 5.244231 4.625608 5.461461 4.378569 2.889212 40 H 5.275768 4.653253 5.458719 4.519329 3.080554 41 O 4.478752 5.189566 5.359507 2.659186 4.400443 42 H 5.343856 6.076236 6.258414 3.415052 5.158964 21 22 23 24 25 21 H 0.000000 22 H 4.281099 0.000000 23 H 2.472503 2.473277 0.000000 24 H 9.524762 7.897731 9.575111 0.000000 25 H 9.305929 7.257728 9.028732 1.744420 0.000000 26 C 9.553752 9.010561 10.143876 2.649274 3.426683 27 C 9.812107 8.667510 10.038829 2.138832 2.222387 28 H 7.098130 6.015534 6.522351 7.378900 6.053205 29 H 8.711289 6.863050 8.369334 3.451015 1.935115 30 H 4.718832 4.786577 5.244979 5.336401 4.990518 31 H 9.994919 9.767128 10.728589 3.705741 4.313753 32 H 10.184468 9.559558 10.790303 2.557668 3.787757 33 H 9.609898 8.556500 9.803289 3.057139 2.577941 34 H 7.623439 7.806508 8.507215 3.894506 4.310739 35 H 8.068305 8.051045 8.959915 3.298069 4.365763 36 H 8.756565 6.920753 8.119713 5.866127 4.291422 37 H 4.805791 4.860522 4.829786 7.148522 6.294737 38 H 10.887946 9.574588 11.047768 2.501342 2.634218 39 O 6.183847 5.230011 6.509565 4.588787 5.230888 40 H 6.192038 5.227625 6.468144 5.419971 6.066993 41 O 5.061590 6.151774 6.406693 6.129531 6.816321 42 H 5.871260 7.024711 7.304784 5.967684 6.829430 26 27 28 29 30 26 C 0.000000 27 C 1.535049 0.000000 28 H 7.276261 6.567541 0.000000 29 H 4.010299 2.791507 4.255146 0.000000 30 H 5.086244 5.174801 4.267815 4.286461 0.000000 31 H 1.090108 2.188603 7.502796 4.580322 5.535054 32 H 1.092007 2.147527 8.276751 4.778955 5.886336 33 H 2.165635 1.093918 5.730149 2.302969 4.894649 34 H 2.196834 3.087326 6.247259 4.243581 3.341600 35 H 2.199248 3.366740 7.600780 5.008287 4.225609 36 H 6.084984 4.974107 2.479049 2.419881 4.924342 37 H 6.855901 6.622092 2.481284 4.922555 2.437691 38 H 2.178352 1.091112 7.345251 3.400956 6.254428 39 O 5.666032 5.970683 7.902077 6.033666 4.231762 40 H 6.592676 6.902502 8.596258 6.898077 4.959235 41 O 6.019449 6.801437 8.150060 7.149110 3.899046 42 H 5.573841 6.534985 8.524149 7.247350 4.267300 31 32 33 34 35 31 H 0.000000 32 H 1.756388 0.000000 33 H 2.442751 3.041013 0.000000 34 H 2.389076 3.015288 3.103894 0.000000 35 H 2.793150 2.354913 3.903407 1.744525 0.000000 36 H 6.397609 6.993427 4.150281 5.829731 6.990355 37 H 7.127204 7.806301 5.997977 5.227216 6.469776 38 H 2.624388 2.404880 1.760079 4.075462 4.192897 39 O 6.572148 5.724218 6.464840 4.931668 4.058865 40 H 7.498986 6.593095 7.413287 5.851054 4.926267 41 O 6.580830 6.237181 7.101429 4.502600 3.943587 42 H 6.060187 5.716922 6.891998 4.131931 3.410706 36 37 38 39 40 36 H 0.000000 37 H 4.278940 0.000000 38 H 5.508107 7.617025 0.000000 39 O 7.718376 6.419518 6.806475 0.000000 40 H 8.509673 7.039901 7.709442 0.959815 0.000000 41 O 8.537841 6.098324 7.772753 2.723434 3.002284 42 H 8.771714 6.547332 7.465744 3.165941 3.543794 41 42 41 O 0.000000 42 H 0.959748 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3774205 0.2109315 0.1544805 Leave Link 202 at Sat Mar 3 15:21:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5529843564 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031730959 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5498112605 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.03% GePol: Cavity surface area = 389.542 Ang**2 GePol: Cavity volume = 489.975 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151873238 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5346239367 Hartrees. Leave Link 301 at Sat Mar 3 15:21:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96403. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.17D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 15:21:17 2018, MaxMem= 3087007744 cpu: 34.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:21:17 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 0.000011 0.000026 Rot= 1.000000 0.000075 -0.000035 0.000000 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46068192478 Leave Link 401 at Sat Mar 3 15:21:25 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2513 876. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-12 for 3218 823. E= -1479.00443471895 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00443471895 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.58D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00449215867 Delta-E= -0.000057439725 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00449215867 IErMin= 2 ErrMin= 7.13D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.51D-04 DE=-5.74D-05 OVMax= 4.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.12D+00 E= -1479.00449586490 Delta-E= -0.000003706227 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00449586490 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.240D-01 0.994D+00 Coeff: -0.175D-01 0.240D-01 0.994D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=5.36D-05 DE=-3.71D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00449602200 Delta-E= -0.000000157100 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00449602200 IErMin= 4 ErrMin= 7.50D-06 ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.118D+00 0.559D+00 0.556D+00 Coeff: 0.235D-02-0.118D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=3.08D-05 DE=-1.57D-07 OVMax= 5.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.69D-01 E= -1479.00449610352 Delta-E= -0.000000081524 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00449610352 IErMin= 5 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 9.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.481D-01 0.104D+00 0.203D+00 0.739D+00 Coeff: 0.268D-02-0.481D-01 0.104D+00 0.203D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=8.98D-06 DE=-8.15D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.72D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.20D-01 7.98D-01 E= -1479.00449610694 Delta-E= -0.000000003413 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00449610694 IErMin= 6 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.645D-02-0.869D-02 0.231D-01 0.235D+00 0.756D+00 Coeff: 0.685D-03-0.645D-02-0.869D-02 0.231D-01 0.235D+00 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=3.04D-06 DE=-3.41D-09 OVMax= 3.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.26D-01 8.74D-01 CP: 9.56D-01 E= -1479.00449610718 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00449610718 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.380D-02-0.186D-01-0.167D-01 0.943D-02 0.335D+00 Coeff-Com: 0.687D+00 Coeff: -0.527D-04 0.380D-02-0.186D-01-0.167D-01 0.943D-02 0.335D+00 Coeff: 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=6.03D-07 DE=-2.41D-10 OVMax= 1.38D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00449611 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473735086303D+03 PE=-7.572511119731D+03 EE= 2.573236913384D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Sat Mar 3 15:35:36 2018, MaxMem= 3087007744 cpu: 10149.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:35:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46282501D+02 Leave Link 801 at Sat Mar 3 15:35:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:35:36 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:35:37 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:35:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:35:37 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44578 LenP2D= 96403. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sat Mar 3 15:35:59 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:35:59 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 15:40:44 2018, MaxMem= 3087007744 cpu: 3411.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48588401D-01-1.62781778D-01 1.10262828D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030861 -0.000021004 -0.000092750 2 6 -0.000017712 0.000000977 -0.000018794 3 6 -0.000057390 0.000230521 -0.000022797 4 6 0.000055065 -0.000227305 -0.000088741 5 6 -0.000073500 0.000222421 0.000009108 6 6 0.000046897 -0.000248865 -0.000060876 7 6 0.000004216 -0.000013863 -0.000064151 8 8 -0.000009366 -0.000036942 -0.000051850 9 14 -0.000016027 -0.000035605 0.000051008 10 1 -0.000001881 -0.000000980 -0.000004564 11 6 0.000018862 -0.000037552 0.000015021 12 6 -0.000018628 0.000003821 -0.000047915 13 6 0.000031100 -0.000002925 0.000041757 14 6 -0.000050860 0.000096001 -0.000017183 15 6 0.000115470 -0.000064631 0.000062161 16 6 -0.000070406 0.000140183 -0.000025498 17 6 0.000096548 -0.000021772 0.000054667 18 6 0.000011508 0.000081012 -0.000008367 19 1 -0.000006152 0.000015851 -0.000002167 20 1 0.000010140 -0.000015371 0.000010565 21 1 -0.000006257 0.000021938 -0.000007690 22 1 0.000010332 -0.000009193 0.000005220 23 1 -0.000000525 0.000009848 -0.000000488 24 1 -0.000001973 -0.000004612 -0.000008991 25 1 -0.000001104 0.000006702 -0.000007192 26 6 0.000037376 -0.000063522 0.000098475 27 6 0.000007161 0.000014254 0.000063364 28 1 0.000001232 -0.000001588 -0.000004319 29 1 -0.000029778 0.000030949 0.000011869 30 1 0.000020781 -0.000030693 -0.000008169 31 1 0.000002484 -0.000004910 0.000015612 32 1 0.000006521 -0.000011468 0.000006052 33 1 -0.000000911 0.000006102 0.000009224 34 1 -0.000002067 -0.000001626 0.000000829 35 1 0.000006302 -0.000004368 -0.000000922 36 1 -0.000023886 0.000032275 -0.000000480 37 1 0.000027529 -0.000032525 -0.000019851 38 1 0.000001245 0.000000207 0.000007011 39 8 -0.000037159 -0.000017031 0.000012981 40 1 0.000002466 -0.000002510 0.000007586 41 8 -0.000050744 -0.000005773 0.000076513 42 1 -0.000006050 0.000003567 0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248865 RMS 0.000055702 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 15:40:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 300 Point Number: 176 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448075 -0.265317 -1.166737 2 6 1.620609 -0.440223 0.664032 3 6 2.856986 -0.275956 1.295207 4 6 0.523309 -0.760339 1.468720 5 6 2.989429 -0.412496 2.669663 6 6 0.653945 -0.892345 2.843931 7 6 1.886502 -0.717198 3.452307 8 8 -0.324598 -0.506577 -1.111558 9 14 -1.655724 0.365087 -1.330875 10 1 1.133795 1.031571 -1.603509 11 6 1.512844 -1.873149 -2.097241 12 6 3.261029 0.013370 -1.635848 13 6 -2.406065 0.965380 0.261010 14 6 -3.459516 0.289605 0.881541 15 6 -1.859778 2.074607 0.913319 16 6 -3.948515 0.704777 2.113600 17 6 -2.345142 2.495474 2.143216 18 6 -3.390535 1.807937 2.745587 19 1 -3.902576 -0.569059 0.390397 20 1 -1.037852 2.615304 0.454827 21 1 -4.766475 0.170221 2.580547 22 1 -1.907766 3.356574 2.632887 23 1 -3.770305 2.133379 3.706125 24 1 3.192288 0.439835 -2.645014 25 1 3.788072 0.754299 -1.035929 26 6 2.933536 -2.195284 -2.556417 27 6 3.915450 -1.353062 -1.730049 28 1 1.988088 -0.818002 4.525475 29 1 3.742878 -0.040782 0.727725 30 1 -0.445095 -0.906237 1.020325 31 1 3.144189 -3.261617 -2.473391 32 1 3.045701 -1.924897 -3.608457 33 1 4.036368 -1.794103 -0.736310 34 1 1.114596 -2.608069 -1.395751 35 1 0.797900 -1.812062 -2.915436 36 1 3.961623 -0.277137 3.126080 37 1 -0.219910 -1.129939 3.437262 38 1 4.900903 -1.331461 -2.197959 39 8 -1.217470 1.650059 -2.262448 40 1 -1.900811 2.286595 -2.484061 41 8 -2.829280 -0.534135 -2.042315 42 1 -2.547832 -1.192010 -2.681928 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.61643 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. Point Number177 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 15:40:44 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447799 -0.265511 -1.167663 2 6 0 1.620423 -0.440116 0.663056 3 6 0 2.855651 -0.270154 1.294908 4 6 0 0.524259 -0.766128 1.466914 5 6 0 2.988036 -0.406796 2.669361 6 6 0 0.654896 -0.898593 2.842076 7 6 0 1.886251 -0.717590 3.451209 8 8 0 -0.324745 -0.507288 -1.112562 9 14 0 -1.655910 0.364723 -1.330327 10 1 0 1.133101 1.031174 -1.604825 11 6 0 1.513314 -1.874056 -2.096815 12 6 0 3.260551 0.013508 -1.637062 13 6 0 -2.405187 0.965294 0.261950 14 6 0 -3.460908 0.291965 0.881260 15 6 0 -1.856855 2.073067 0.915042 16 6 0 -3.950256 0.708189 2.112830 17 6 0 -2.342529 2.494951 2.144459 18 6 0 -3.390317 1.809927 2.745550 19 1 0 -3.905550 -0.565489 0.389444 20 1 0 -1.033163 2.611892 0.457502 21 1 0 -4.770066 0.175603 2.578786 22 1 0 -1.903613 3.354930 2.634721 23 1 0 -3.770413 2.136229 3.705667 24 1 0 3.191584 0.438009 -2.647055 25 1 0 3.787156 0.755940 -1.038631 26 6 0 2.934564 -2.196856 -2.553946 27 6 0 3.915637 -1.352751 -1.728431 28 1 0 1.987772 -0.818576 4.524365 29 1 0 3.740652 -0.030375 0.727957 30 1 0 -0.443212 -0.916192 1.017779 31 1 0 3.145322 -3.262976 -2.468534 32 1 0 3.047704 -1.928614 -3.606427 33 1 0 4.036126 -1.791776 -0.733736 34 1 0 1.113905 -2.608372 -1.395375 35 1 0 0.799456 -1.813313 -2.915996 36 1 0 3.959272 -0.266744 3.126403 37 1 0 -0.218031 -1.140945 3.434846 38 1 0 4.901366 -1.331608 -2.195776 39 8 0 -1.218115 1.649673 -2.262172 40 1 0 -1.901266 2.286976 -2.482168 41 8 0 -2.830262 -0.534207 -2.040832 42 1 0 -2.549511 -1.191642 -2.681202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847111 0.000000 3 C 2.836604 1.397824 0.000000 4 C 2.836290 1.397872 2.389763 0.000000 5 C 4.137033 2.428319 1.387559 2.764994 0.000000 6 C 4.136121 2.427050 2.762606 1.387690 2.390656 7 C 4.661608 2.814508 2.406153 2.407240 1.386293 8 O 1.789805 2.634579 3.995880 2.727912 5.028673 9 Si 3.171224 3.918635 5.258242 3.722435 6.177296 10 H 1.404114 2.746900 3.615119 3.610618 4.876188 11 C 1.858772 3.112001 3.984740 3.860816 5.200393 12 C 1.893214 2.861178 2.973357 4.210676 4.335458 13 C 4.290009 4.282709 5.501795 3.609905 6.063424 14 C 5.348296 5.138431 6.354998 4.164625 6.728629 15 C 4.552729 4.297795 5.276618 3.746370 5.718419 16 C 6.391300 5.869660 6.924343 4.755218 7.049313 17 C 5.740808 5.149189 5.948833 4.394561 6.091845 18 C 6.559576 5.874264 6.741158 4.857455 6.753003 19 H 5.583271 5.534163 6.827952 4.563376 7.262557 20 H 4.132285 4.049508 4.912261 3.854282 5.493163 21 H 7.272710 6.699812 7.745877 5.491174 7.780459 22 H 6.228778 5.541539 6.130818 4.923560 6.170900 23 H 7.533090 6.704934 7.450314 5.646229 7.295036 24 H 2.392557 3.767822 4.019131 5.048694 5.386966 25 H 2.555896 3.003502 2.714033 4.386450 3.967336 26 C 2.803987 3.893868 4.304890 4.901415 5.521785 27 C 2.754411 3.438041 3.381739 4.696361 4.593021 28 H 5.744270 3.897164 3.388713 3.390078 2.147355 29 H 2.984266 2.160434 1.078032 3.381209 2.115933 30 H 2.962341 2.147339 3.372931 1.077145 3.841961 31 H 3.682207 4.483382 4.817093 5.347147 5.880516 32 H 3.357556 4.741439 5.177882 5.784284 6.457941 33 H 3.035987 3.100587 2.797186 4.269430 3.820698 34 H 2.377464 3.032331 3.967186 3.454597 4.988124 35 H 2.423367 3.920366 4.933658 4.514668 6.161524 36 H 4.974585 3.401227 2.138309 3.847415 1.082498 37 H 4.972369 3.399101 3.845144 2.136408 3.376952 38 H 3.757752 4.442101 4.182882 5.735340 5.309017 39 O 3.460199 4.580554 5.738826 4.772635 6.800058 40 H 4.411275 5.452683 6.590407 5.549762 7.596047 41 O 4.374520 5.208499 6.597461 4.859103 7.486971 42 H 4.373443 5.397889 6.773062 5.180346 7.740086 6 7 8 9 10 6 C 0.000000 7 C 1.385655 0.000000 8 O 4.092918 5.075504 0.000000 9 Si 4.934040 6.048256 1.606184 0.000000 10 H 4.871100 5.402674 2.175890 2.880640 0.000000 11 C 5.106962 5.679531 2.493044 3.955202 2.971023 12 C 5.261563 5.321062 3.660693 4.938525 2.358543 13 C 4.415341 5.605347 2.895863 1.859422 4.001084 14 C 4.711907 6.017969 3.801269 2.855596 5.275601 15 C 4.342017 5.313261 3.621708 2.828515 4.046617 16 C 4.931630 6.155398 5.002486 4.151786 6.306012 17 C 4.581197 5.469057 4.867553 4.133213 5.317873 18 C 4.869204 5.893086 5.445387 4.659352 6.324043 19 H 5.188837 6.553053 3.883500 2.980568 5.649287 20 H 4.567192 5.345157 3.563178 2.938353 3.382981 21 H 5.536554 6.772406 5.818357 5.001490 7.285738 22 H 4.968040 5.622733 5.608180 4.972354 5.709223 23 H 5.435007 6.340890 6.486613 5.742003 7.312108 24 H 6.192887 6.342564 3.951306 5.023678 2.382318 25 H 5.254372 5.093466 4.302201 5.464898 2.727698 26 C 5.999953 6.272884 3.944024 5.397350 3.816579 27 C 5.632782 5.599152 4.367487 5.843830 3.666182 28 H 2.147803 1.082668 6.100785 6.996716 6.459026 29 H 3.839947 3.365586 4.488030 5.789259 3.656239 30 H 2.129368 3.374525 2.172462 2.936833 3.626989 31 H 6.324169 6.565639 4.633988 6.124341 4.820244 32 H 6.954831 7.254363 4.428650 5.706489 4.053697 33 H 5.001693 4.825930 4.561865 6.116019 4.141907 34 H 4.592388 5.259368 2.562080 4.063915 3.645618 35 H 5.832067 6.551567 2.494374 3.645135 3.149855 36 H 3.376237 2.146200 6.031540 7.196628 5.661833 37 H 1.082641 2.146509 4.592584 5.200135 5.651720 38 H 6.603027 6.430892 5.400471 6.828207 4.486845 39 O 6.004597 6.919808 2.602344 1.646540 2.518504 40 H 6.710394 7.653604 3.488431 2.254327 3.399139 41 O 6.010150 7.241660 2.672083 1.640730 4.283546 42 H 6.392238 7.583349 2.806877 2.246254 4.434087 11 12 13 14 15 11 C 0.000000 12 C 2.612874 0.000000 13 C 5.383339 6.050846 0.000000 14 C 6.188979 7.183139 1.396948 0.000000 15 C 6.000758 6.078064 1.397984 2.397176 0.000000 16 C 7.364761 8.157206 2.424685 1.389053 2.771266 17 C 7.207229 7.200830 2.426441 2.774814 1.387563 18 C 7.814463 8.165075 2.802169 2.405155 2.402396 19 H 6.103927 7.469603 2.147240 1.083889 3.381624 20 H 5.756111 5.438269 2.152203 3.384610 1.085424 21 H 8.095877 9.071409 3.403526 2.146865 3.854246 22 H 7.836142 7.488779 3.404700 3.857661 2.145380 23 H 8.813000 9.082134 3.885115 3.387386 3.384270 24 H 2.909467 1.097745 6.329628 7.531665 6.391297 25 H 3.634142 1.089328 6.330913 7.512369 6.116087 26 C 1.527456 2.415089 6.814793 7.674434 7.295465 27 C 2.485684 1.517943 7.020525 7.995561 7.214281 28 H 6.721546 6.346299 6.375615 6.647829 6.014147 29 H 4.042219 2.413657 6.243385 7.210400 5.982604 30 H 3.800815 4.650847 2.821456 3.253425 3.308264 31 H 2.175023 3.382303 7.492794 8.215899 8.058766 32 H 2.153197 2.774084 7.285127 8.211719 7.778935 33 H 2.868682 2.162537 7.076959 7.947057 7.237590 34 H 1.091222 3.397169 5.282218 5.875707 6.006606 35 H 1.088274 3.321134 5.299975 6.082931 6.069331 36 H 5.987334 4.822587 7.087266 7.772508 6.647718 37 H 5.842455 6.257599 4.391714 4.369242 4.400570 38 H 3.432629 2.194031 8.043748 9.057138 8.181842 39 O 4.461470 4.808976 2.872057 4.093246 3.268324 40 H 5.396484 5.703263 3.087226 4.210131 3.404227 41 O 4.545876 6.128705 2.780647 3.101434 4.059876 42 H 4.160979 6.024902 3.651759 3.965207 4.906227 16 17 18 19 20 16 C 0.000000 17 C 2.403811 0.000000 18 C 1.388414 1.388678 0.000000 19 H 2.143435 3.858679 3.385160 0.000000 20 H 3.856635 2.138676 3.381492 4.283806 0.000000 21 H 1.082983 3.385403 2.145352 2.467757 4.939615 22 H 3.386201 1.082852 2.146999 4.941529 2.459689 23 H 2.146805 2.145905 1.082945 4.279589 4.274269 24 H 8.586931 7.603684 8.618803 7.784385 5.675608 25 H 8.354731 7.122447 8.182116 7.934942 5.377587 26 C 8.810155 8.481495 9.172954 7.623127 6.923564 27 C 8.993055 8.304741 9.132141 8.141016 6.707259 28 H 6.588375 5.949362 6.244762 7.203670 6.118295 29 H 7.849422 6.737123 7.635975 7.672376 5.462969 30 H 4.017102 4.063583 4.370623 3.536324 3.620681 31 H 9.333075 9.195104 9.779346 8.072130 7.780456 32 H 9.414567 9.038541 9.786338 8.134669 7.333839 33 H 8.839404 8.206538 8.957106 8.113910 6.819753 34 H 6.996628 7.107831 7.546962 5.705601 5.940893 35 H 7.362528 7.351285 7.920553 5.883883 5.858448 36 H 8.033583 6.950098 7.646833 8.332803 6.350903 37 H 4.369957 4.404353 4.387045 4.816992 4.859300 38 H 10.053659 9.271148 10.150760 9.210432 7.603269 39 O 5.243246 4.625710 5.460900 4.377250 2.890796 40 H 5.273038 4.652272 5.456545 4.516621 3.082342 41 O 4.477816 5.189445 5.358925 2.657717 4.401043 42 H 5.343611 6.076249 6.258275 3.414641 5.159229 21 22 23 24 25 21 H 0.000000 22 H 4.281098 0.000000 23 H 2.472493 2.473277 0.000000 24 H 9.527127 7.897253 9.576556 0.000000 25 H 9.308520 7.254868 9.029420 1.744366 0.000000 26 C 9.556926 9.008471 10.144708 2.649008 3.426674 27 C 9.814756 8.663892 10.038814 2.138913 2.222365 28 H 7.102256 6.010971 6.523637 7.379528 6.055065 29 H 8.712079 6.852281 8.365228 3.451314 1.934241 30 H 4.727624 4.794763 5.254739 5.336348 4.992080 31 H 9.997632 9.763792 10.728447 3.705577 4.313729 32 H 10.188333 9.559462 10.792423 2.557734 3.787769 33 H 9.612097 8.550765 9.802019 3.057120 2.577945 34 H 7.626637 7.804361 8.508139 3.894084 4.311859 35 H 8.072670 8.051569 8.962645 3.295915 4.364849 36 H 8.757676 6.908812 8.115286 5.866757 4.292204 37 H 4.815305 4.867676 4.840726 7.148992 6.296959 38 H 10.890580 9.571053 11.047745 2.501710 2.634065 39 O 6.182566 5.230428 6.508922 4.589303 5.229584 40 H 6.188794 5.227149 6.465735 5.420607 6.065147 41 O 5.060389 6.151818 6.406041 6.129873 6.816092 42 H 5.870919 7.024780 7.304616 5.968007 6.829675 26 27 28 29 30 26 C 0.000000 27 C 1.535087 0.000000 28 H 7.273140 6.565018 0.000000 29 H 4.014263 2.795200 4.255181 0.000000 30 H 5.080029 5.170282 4.267945 4.286419 0.000000 31 H 1.090104 2.188629 7.497710 4.584941 5.526242 32 H 1.092003 2.147510 8.274384 4.782299 5.881732 33 H 2.165801 1.093927 5.726300 2.307897 4.888652 34 H 2.196915 3.088238 6.245825 4.249048 3.333376 35 H 2.199289 3.366454 7.600037 5.010778 4.221805 36 H 6.086191 4.975010 2.479038 2.419959 4.924422 37 H 6.849776 6.617515 2.481238 4.922579 2.437915 38 H 2.178359 1.091109 7.342515 3.404215 6.250121 39 O 5.667950 5.971168 7.901079 6.029329 4.235826 40 H 6.595086 6.903050 8.594217 6.892478 4.963450 41 O 6.021704 6.802556 8.148382 7.148214 3.898593 42 H 5.576893 6.536962 8.523280 7.248246 4.265540 31 32 33 34 35 31 H 0.000000 32 H 1.756375 0.000000 33 H 2.442844 3.041062 0.000000 34 H 2.388898 3.015030 3.105475 0.000000 35 H 2.793714 2.354699 3.903685 1.744502 0.000000 36 H 6.398690 6.994553 4.151180 5.833164 6.991916 37 H 7.117939 7.801601 5.991537 5.220960 6.466881 38 H 2.624551 2.404666 1.760100 4.076227 4.192424 39 O 6.573910 5.727859 6.464266 4.931593 4.060831 40 H 7.501347 6.597534 7.412547 5.851223 4.928942 41 O 6.583063 6.240669 7.101920 4.502803 3.946755 42 H 6.063562 5.720838 6.893722 4.132928 3.414262 36 37 38 39 40 36 H 0.000000 37 H 4.278928 0.000000 38 H 5.508816 7.612390 0.000000 39 O 7.714579 6.422128 6.807385 0.000000 40 H 8.504319 7.042369 7.710510 0.959817 0.000000 41 O 8.536370 6.097124 7.774183 2.723480 3.002814 42 H 8.771998 6.545564 7.467985 3.165640 3.544097 41 42 41 O 0.000000 42 H 0.959748 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3774912 0.2109082 0.1545092 Leave Link 202 at Sat Mar 3 15:40:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.5751243490 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031741518 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5719501972 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 389.531 Ang**2 GePol: Cavity volume = 489.940 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151922949 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5567579023 Hartrees. Leave Link 301 at Sat Mar 3 15:40:45 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44579 LenP2D= 96398. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 15:40:48 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 15:40:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 0.000011 0.000028 Rot= 1.000000 0.000075 -0.000036 0.000001 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46071775844 Leave Link 401 at Sat Mar 3 15:40:57 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 1175 235. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-11 for 2386 823. E= -1479.00445670383 DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00445670383 IErMin= 1 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 4.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=5.47D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00451400625 Delta-E= -0.000057302414 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00451400625 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.49D-04 DE=-5.73D-05 OVMax= 4.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.12D+00 E= -1479.00451770203 Delta-E= -0.000003695781 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00451770203 IErMin= 3 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.221D-01 0.995D+00 Coeff: -0.173D-01 0.221D-01 0.995D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=5.27D-05 DE=-3.70D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.72D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00451785876 Delta-E= -0.000000156730 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00451785876 IErMin= 4 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.117D+00 0.559D+00 0.556D+00 Coeff: 0.237D-02-0.117D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=3.03D-05 DE=-1.57D-07 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.70D-01 E= -1479.00451793917 Delta-E= -0.000000080408 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00451793917 IErMin= 5 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 9.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.479D-01 0.104D+00 0.203D+00 0.739D+00 Coeff: 0.268D-02-0.479D-01 0.104D+00 0.203D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=8.91D-06 DE=-8.04D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.70D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.20D-01 7.98D-01 E= -1479.00451794268 Delta-E= -0.000000003517 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00451794268 IErMin= 6 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-03-0.646D-02-0.870D-02 0.234D-01 0.236D+00 0.755D+00 Coeff: 0.686D-03-0.646D-02-0.870D-02 0.234D-01 0.236D+00 0.755D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=3.04D-06 DE=-3.52D-09 OVMax= 3.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.26D-01 8.74D-01 CP: 9.55D-01 E= -1479.00451794277 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00451794277 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.381D-02-0.187D-01-0.167D-01 0.946D-02 0.336D+00 Coeff-Com: 0.686D+00 Coeff: -0.534D-04 0.381D-02-0.187D-01-0.167D-01 0.946D-02 0.336D+00 Coeff: 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=5.97D-07 DE=-8.78D-11 OVMax= 1.37D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00451794 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473735062827D+03 PE=-7.572556320525D+03 EE= 2.573259981853D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Sat Mar 3 15:55:08 2018, MaxMem= 3087007744 cpu: 10152.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45943457D+02 Leave Link 801 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 15:55:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44579 LenP2D= 96398. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sat Mar 3 15:55:31 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 15:55:32 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:00:16 2018, MaxMem= 3087007744 cpu: 3406.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48644500D-01-1.62159123D-01 1.11163930D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030110 -0.000021370 -0.000095396 2 6 -0.000019269 0.000001577 -0.000019788 3 6 -0.000060053 0.000229601 -0.000022515 4 6 0.000053463 -0.000224571 -0.000090508 5 6 -0.000077191 0.000222314 0.000008927 6 6 0.000044259 -0.000244464 -0.000062225 7 6 0.000000920 -0.000011605 -0.000064392 8 8 -0.000009312 -0.000036286 -0.000054052 9 14 -0.000016625 -0.000035231 0.000050288 10 1 -0.000001790 -0.000000984 -0.000004771 11 6 0.000019110 -0.000037617 0.000013958 12 6 -0.000017789 0.000002509 -0.000047109 13 6 0.000032023 -0.000003313 0.000042573 14 6 -0.000049633 0.000096258 -0.000016903 15 6 0.000117326 -0.000066612 0.000062878 16 6 -0.000067680 0.000139674 -0.000023679 17 6 0.000099474 -0.000024004 0.000056797 18 6 0.000015093 0.000078622 -0.000006555 19 1 -0.000005909 0.000016241 -0.000002033 20 1 0.000010043 -0.000015808 0.000010762 21 1 -0.000005848 0.000022024 -0.000007547 22 1 0.000010491 -0.000009767 0.000005343 23 1 -0.000000205 0.000009639 -0.000000122 24 1 -0.000001797 -0.000004493 -0.000009266 25 1 -0.000000787 0.000006807 -0.000006714 26 6 0.000037593 -0.000064042 0.000098788 27 6 0.000007437 0.000013193 0.000064130 28 1 0.000000979 -0.000001302 -0.000004386 29 1 -0.000029540 0.000030931 0.000011529 30 1 0.000021871 -0.000030409 -0.000007994 31 1 0.000002434 -0.000005104 0.000015665 32 1 0.000006641 -0.000011517 0.000006039 33 1 -0.000000946 0.000005902 0.000009497 34 1 -0.000002079 -0.000001573 0.000000647 35 1 0.000006515 -0.000004350 -0.000000936 36 1 -0.000023448 0.000032137 -0.000000150 37 1 0.000027662 -0.000031847 -0.000020138 38 1 0.000001242 0.000000105 0.000007111 39 8 -0.000039398 -0.000016208 0.000012272 40 1 0.000002601 -0.000002697 0.000007772 41 8 -0.000051591 -0.000006058 0.000077329 42 1 -0.000006177 0.000003695 0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244464 RMS 0.000055624 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:00:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 300 Point Number: 177 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447799 -0.265511 -1.167663 2 6 1.620423 -0.440116 0.663056 3 6 2.855651 -0.270154 1.294908 4 6 0.524259 -0.766128 1.466914 5 6 2.988036 -0.406796 2.669361 6 6 0.654896 -0.898593 2.842076 7 6 1.886251 -0.717590 3.451209 8 8 -0.324745 -0.507288 -1.112562 9 14 -1.655910 0.364723 -1.330327 10 1 1.133101 1.031174 -1.604825 11 6 1.513314 -1.874056 -2.096815 12 6 3.260551 0.013508 -1.637062 13 6 -2.405187 0.965294 0.261950 14 6 -3.460908 0.291965 0.881260 15 6 -1.856855 2.073067 0.915042 16 6 -3.950256 0.708189 2.112830 17 6 -2.342529 2.494951 2.144459 18 6 -3.390317 1.809927 2.745550 19 1 -3.905550 -0.565489 0.389444 20 1 -1.033163 2.611892 0.457502 21 1 -4.770066 0.175603 2.578786 22 1 -1.903613 3.354930 2.634721 23 1 -3.770413 2.136229 3.705667 24 1 3.191584 0.438009 -2.647055 25 1 3.787156 0.755940 -1.038631 26 6 2.934564 -2.196856 -2.553946 27 6 3.915637 -1.352751 -1.728431 28 1 1.987772 -0.818576 4.524365 29 1 3.740652 -0.030375 0.727957 30 1 -0.443212 -0.916192 1.017779 31 1 3.145322 -3.262976 -2.468534 32 1 3.047704 -1.928614 -3.606427 33 1 4.036126 -1.791776 -0.733736 34 1 1.113905 -2.608372 -1.395375 35 1 0.799456 -1.813313 -2.915996 36 1 3.959272 -0.266744 3.126403 37 1 -0.218031 -1.140945 3.434846 38 1 4.901366 -1.331608 -2.195776 39 8 -1.218115 1.649673 -2.262172 40 1 -1.901266 2.286976 -2.482168 41 8 -2.830262 -0.534207 -2.040832 42 1 -2.549511 -1.191642 -2.681202 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.72792 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. Point Number178 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:00:16 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447529 -0.265709 -1.168616 2 6 0 1.620208 -0.439991 0.662057 3 6 0 2.854253 -0.264359 1.294603 4 6 0 0.525192 -0.771855 1.465068 5 6 0 2.986553 -0.401091 2.669058 6 6 0 0.655800 -0.904742 2.840188 7 6 0 1.885920 -0.717919 3.450096 8 8 0 -0.324891 -0.507988 -1.113609 9 14 0 -1.656104 0.364362 -1.329787 10 1 0 1.132427 1.030765 -1.606200 11 6 0 1.513791 -1.874965 -2.096412 12 6 0 3.260096 0.013622 -1.638260 13 6 0 -2.404287 0.965195 0.262904 14 6 0 -3.462279 0.294331 0.880992 15 6 0 -1.853876 2.071479 0.916801 16 6 0 -3.951938 0.711586 2.112095 17 6 0 -2.339826 2.494364 2.145753 18 6 0 -3.390005 1.811869 2.745567 19 1 0 -3.908528 -0.561886 0.388490 20 1 0 -1.028411 2.608418 0.460218 21 1 0 -4.773594 0.180981 2.577061 22 1 0 -1.899344 3.353195 2.636623 23 1 0 -3.770400 2.139016 3.705278 24 1 0 3.190939 0.436164 -2.649077 25 1 0 3.786260 0.757537 -1.041300 26 6 0 2.935606 -2.198446 -2.551460 27 6 0 3.915832 -1.352468 -1.726786 28 1 0 1.987357 -0.819071 4.523244 29 1 0 3.738353 -0.019998 0.728195 30 1 0 -0.441312 -0.926090 1.015173 31 1 0 3.146450 -3.264351 -2.463648 32 1 0 3.049749 -1.932361 -3.604377 33 1 0 4.035873 -1.789476 -0.731139 34 1 0 1.113195 -2.608674 -1.395035 35 1 0 0.801042 -1.814555 -2.916594 36 1 0 3.956804 -0.256371 3.126738 37 1 0 -0.216195 -1.151806 3.432376 38 1 0 4.901842 -1.331790 -2.193550 39 8 0 -1.218800 1.649297 -2.261908 40 1 0 -1.901760 2.287378 -2.480243 41 8 0 -2.831264 -0.534283 -2.039329 42 1 0 -2.551222 -1.191272 -2.680464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.847040 0.000000 3 C 2.836604 1.397794 0.000000 4 C 2.836051 1.397863 2.389798 0.000000 5 C 4.136987 2.428264 1.387561 2.765023 0.000000 6 C 4.135905 2.427000 2.762629 1.387685 2.390682 7 C 4.661457 2.814429 2.406146 2.407244 1.386288 8 O 1.789748 2.634582 3.995722 2.727974 5.028484 9 Si 3.171042 3.917735 5.256048 3.722937 6.175026 10 H 1.404142 2.747007 3.613405 3.612598 4.875021 11 C 1.858737 3.111210 3.986210 3.857243 5.201061 12 C 1.893143 2.861198 2.973831 4.210383 4.335874 13 C 4.289622 4.281405 5.498040 3.611701 6.059493 14 C 5.349837 5.139925 6.354666 4.168671 6.728166 15 C 4.550899 4.294373 5.269284 3.747680 5.710845 16 C 6.393154 5.871759 6.924233 4.760665 7.049178 17 C 5.739957 5.147200 5.942514 4.397709 6.085049 18 C 6.560404 5.874872 6.738455 4.862517 6.750077 19 H 5.585665 5.536842 6.829698 4.567382 7.264226 20 H 4.128436 4.043356 4.901442 3.853525 5.482340 21 H 7.275438 6.703250 7.747715 5.497414 7.782490 22 H 6.227188 5.538450 6.122451 4.926150 6.161794 23 H 7.534211 6.706052 7.448060 5.651887 7.292620 24 H 2.392460 3.768083 4.019539 5.048931 5.387516 25 H 2.555955 3.004543 2.714655 4.388107 3.968464 26 C 2.803944 3.892188 4.305753 4.896709 5.521494 27 C 2.754109 3.436433 3.382265 4.692705 4.592616 28 H 5.744118 3.897084 3.388707 3.390073 2.147349 29 H 2.984316 2.160395 1.078036 3.381224 2.115983 30 H 2.961884 2.147288 3.372939 1.077183 3.842033 31 H 3.681752 4.480676 4.817653 5.340257 5.879498 32 H 3.358239 4.740592 5.178847 5.780955 6.457923 33 H 3.035256 3.097990 2.797470 4.264242 3.819689 34 H 2.377505 3.031810 3.970044 3.449615 4.989965 35 H 2.423282 3.920102 4.934872 4.512459 6.162293 36 H 4.974597 3.401184 2.138318 3.847445 1.082498 37 H 4.972150 3.399077 3.845164 2.136426 3.376955 38 H 3.757565 4.440599 4.183209 5.731848 5.308436 39 O 3.460036 4.579810 5.735905 4.774289 6.797316 40 H 4.410936 5.451316 6.586386 5.551079 7.592020 41 O 4.374739 5.207876 6.596443 4.858296 7.485562 42 H 4.374056 5.397935 6.773440 5.179351 7.740073 6 7 8 9 10 6 C 0.000000 7 C 1.385672 0.000000 8 O 4.092881 5.075348 0.000000 9 Si 4.933986 6.046863 1.606193 0.000000 10 H 4.872754 5.402942 2.175818 2.880347 0.000000 11 C 5.103675 5.678115 2.493046 3.956076 2.971366 12 C 5.261392 5.321173 3.660528 4.938339 2.358513 13 C 4.416241 5.603297 2.896368 1.859420 4.000774 14 C 4.715378 6.018985 3.803334 2.855646 5.276342 15 C 4.342324 5.308899 3.621327 2.828519 4.045568 16 C 4.936991 6.157461 5.004797 4.151863 6.307009 17 C 4.583660 5.465987 4.868010 4.133251 5.317501 18 C 4.874163 5.893351 5.447008 4.659420 6.324586 19 H 5.192442 6.555411 3.886086 2.980575 5.650359 20 H 4.565426 5.338279 3.561440 2.938350 3.380576 21 H 5.543135 6.776381 5.821227 5.001583 7.287173 22 H 4.969932 5.618179 5.608197 4.972393 5.708491 23 H 5.440964 6.342015 6.488439 5.742084 7.312847 24 H 6.193301 6.343098 3.950967 5.023893 2.382984 25 H 5.256320 5.095184 4.302133 5.464169 2.727013 26 C 5.995086 6.269967 3.944097 5.398544 3.817431 27 C 5.628989 5.596722 4.367249 5.843936 3.666290 28 H 2.147804 1.082667 6.100604 6.995234 6.459326 29 H 3.839976 3.365612 4.487798 5.786466 3.652993 30 H 2.129504 3.374640 2.172574 2.939358 3.630088 31 H 6.316785 6.560916 4.633611 6.125172 4.820740 32 H 6.951217 7.252238 4.429555 5.709094 4.055731 33 H 4.996201 4.822163 4.561223 6.115227 4.141195 34 H 4.587996 5.258075 2.561283 4.063523 3.645611 35 H 5.830043 6.550902 2.495115 3.647356 3.150047 36 H 3.376259 2.146194 6.031316 7.193794 5.659906 37 H 1.082637 2.146500 4.592635 5.200990 5.654171 38 H 6.599224 6.428325 5.400339 6.828593 4.487220 39 O 6.005715 6.918814 2.602219 1.646554 2.518095 40 H 6.711015 7.651618 3.488305 2.254303 3.398428 41 O 6.008871 7.240120 2.671994 1.640735 4.283435 42 H 6.390985 7.582616 2.806860 2.246233 4.434046 11 12 13 14 15 11 C 0.000000 12 C 2.612708 0.000000 13 C 5.383699 6.050219 0.000000 14 C 6.191288 7.184410 1.396939 0.000000 15 C 5.999588 6.075839 1.397997 2.397186 0.000000 16 C 7.367223 8.158783 2.424675 1.389058 2.771264 17 C 7.206759 7.199442 2.426444 2.774827 1.387553 18 C 7.815672 8.165505 2.802162 2.405158 2.402390 19 H 6.107410 7.471820 2.147205 1.083884 3.381615 20 H 5.753249 5.433955 2.152242 3.384636 1.085432 21 H 8.099350 9.073980 3.403517 2.146869 3.854245 22 H 7.834844 7.486468 3.404710 3.857675 2.145379 23 H 8.814439 9.082873 3.885107 3.387387 3.384263 24 H 2.908536 1.097758 6.329775 7.533047 6.390609 25 H 3.634205 1.089321 6.329845 7.513394 6.113242 26 C 1.527504 2.415051 6.814964 7.676496 7.293849 27 C 2.485846 1.517902 7.019567 7.996810 7.211205 28 H 6.720046 6.346446 6.373431 6.648623 6.009724 29 H 4.045737 2.414534 6.238519 7.209108 5.973514 30 H 3.795360 4.650181 2.827744 3.260931 3.315182 31 H 2.175047 3.382201 7.492251 8.217429 8.056164 32 H 2.153235 2.774295 7.286851 8.214816 7.779288 33 H 2.869177 2.162374 7.074743 7.947547 7.232691 34 H 1.091208 3.397761 5.281475 5.877303 6.004325 35 H 1.088283 3.320138 5.301920 6.086458 6.069989 36 H 5.989112 4.823226 7.082178 7.771064 6.638276 37 H 5.838091 6.257330 4.394882 4.374692 4.404507 38 H 3.432691 2.194040 8.042999 9.058454 8.179012 39 O 4.462608 4.808833 2.871942 4.092304 3.268906 40 H 5.398001 5.702952 3.086350 4.207773 3.404234 41 O 4.547547 6.129087 2.780472 3.100493 4.060047 42 H 4.163278 6.025726 3.651762 3.964974 4.906338 16 17 18 19 20 16 C 0.000000 17 C 2.403817 0.000000 18 C 1.388408 1.388687 0.000000 19 H 2.143462 3.858687 3.385172 0.000000 20 H 3.856640 2.138655 3.381484 4.283812 0.000000 21 H 1.082984 3.385409 2.145346 2.467799 4.939622 22 H 3.386202 1.082852 2.147003 4.941536 2.459666 23 H 2.146798 2.145911 1.082946 4.279606 4.274255 24 H 8.588672 7.603679 8.619951 7.786228 5.673563 25 H 8.356179 7.120591 8.182344 7.936935 5.372279 26 C 8.812224 8.480358 9.173575 7.626520 6.920230 27 C 8.994394 8.302285 9.131824 8.143711 6.702025 28 H 6.590279 5.946077 6.244838 7.205816 6.111523 29 H 7.847991 6.728726 7.631449 7.673580 5.449993 30 H 4.026129 4.072109 4.380122 3.542170 3.625659 31 H 9.334485 9.192856 9.779017 8.075316 7.776109 32 H 9.417650 9.039215 9.788334 8.138723 7.332871 33 H 8.839933 8.202276 8.955492 8.116283 6.812325 34 H 6.998546 7.106443 7.547489 5.708590 5.936875 35 H 7.366134 7.352496 7.923124 5.888363 5.857683 36 H 8.032101 6.940924 7.641892 8.333954 6.337959 37 H 4.378487 4.411323 4.396379 4.821469 4.861348 38 H 10.055018 9.268806 10.150478 9.213160 7.598397 39 O 5.242255 4.625831 5.460344 4.375909 2.892426 40 H 5.270286 4.651299 5.454362 4.513873 3.084171 41 O 4.476876 5.189328 5.358344 2.656232 4.401656 42 H 5.343360 6.076264 6.258133 3.414219 5.159504 21 22 23 24 25 21 H 0.000000 22 H 4.281098 0.000000 23 H 2.472482 2.473278 0.000000 24 H 9.529502 7.896751 9.577983 0.000000 25 H 9.311072 7.251942 9.030039 1.744315 0.000000 26 C 9.560082 9.006313 10.145485 2.648753 3.426665 27 C 9.817367 8.660189 10.038722 2.138994 2.222341 28 H 7.106208 6.006129 6.524654 7.380136 6.056888 29 H 8.712746 6.841357 8.360965 3.451625 1.933383 30 H 4.736430 4.802836 5.264443 5.336263 4.993600 31 H 10.000308 9.760365 10.728227 3.705425 4.313701 32 H 10.192207 9.559326 10.794517 2.557820 3.787792 33 H 9.614240 8.544922 9.800650 3.057102 2.577941 34 H 7.629810 7.802149 8.509010 3.893671 4.312978 35 H 8.077065 8.052077 8.965378 3.293768 4.363933 36 H 8.758612 6.896641 8.110627 5.867384 4.292975 37 H 4.824704 4.874551 4.851429 7.149425 6.299128 38 H 10.893176 9.567434 11.047645 2.502071 2.633912 39 O 6.181272 5.230871 6.508286 4.589922 5.228360 40 H 6.185520 5.226690 6.463319 5.421354 6.063378 41 O 5.059180 6.151868 6.405389 6.130292 6.815899 42 H 5.870570 7.024852 7.304445 5.968412 6.829963 26 27 28 29 30 26 C 0.000000 27 C 1.535125 0.000000 28 H 7.270027 6.562500 0.000000 29 H 4.018231 2.798912 4.255220 0.000000 30 H 5.073790 5.165737 4.268072 4.286369 0.000000 31 H 1.090101 2.188655 7.492634 4.589558 5.517400 32 H 1.092000 2.147493 8.272020 4.785655 5.877103 33 H 2.165967 1.093937 5.722469 2.312839 4.882646 34 H 2.196996 3.089157 6.244427 4.254504 3.325159 35 H 2.199331 3.366168 7.599311 5.013255 4.218010 36 H 6.087400 4.975922 2.479029 2.420041 4.924495 37 H 6.843654 6.612931 2.481199 4.922604 2.438133 38 H 2.178365 1.091106 7.339784 3.407507 6.245782 39 O 5.669926 5.971716 7.900036 6.025000 4.239855 40 H 6.597560 6.903662 8.592094 6.886867 4.967617 41 O 6.023994 6.803705 8.146629 7.147275 3.898124 42 H 5.579993 6.538981 8.522361 7.249110 4.263775 31 32 33 34 35 31 H 0.000000 32 H 1.756363 0.000000 33 H 2.442932 3.041111 0.000000 34 H 2.388719 3.014769 3.107071 0.000000 35 H 2.794281 2.354486 3.903969 1.744479 0.000000 36 H 6.399769 6.995685 4.152094 5.836598 6.993471 37 H 7.108680 7.796894 5.985112 5.214752 6.464010 38 H 2.624718 2.404448 1.760120 4.076997 4.191947 39 O 6.575716 5.731580 6.463745 4.931529 4.062838 40 H 7.503759 6.602069 7.411855 5.851406 4.931673 41 O 6.585315 6.244222 7.102425 4.502995 3.949979 42 H 6.066970 5.724831 6.895472 4.133921 3.417881 36 37 38 39 40 36 H 0.000000 37 H 4.278919 0.000000 38 H 5.509545 7.607742 0.000000 39 O 7.710769 6.424661 6.808364 0.000000 40 H 8.498922 7.044727 7.711652 0.959819 0.000000 41 O 8.534831 6.095857 7.775650 2.723528 3.003356 42 H 8.772232 6.543755 7.470274 3.165339 3.544418 41 42 41 O 0.000000 42 H 0.959747 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3775639 0.2108878 0.1545392 Leave Link 202 at Sat Mar 3 16:00:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6018028383 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031752167 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.5986276217 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.17% GePol: Cavity surface area = 389.524 Ang**2 GePol: Cavity volume = 489.906 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151971599 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.5834304618 Hartrees. Leave Link 301 at Sat Mar 3 16:00:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44579 LenP2D= 96395. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 16:00:20 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:00:20 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000010 0.000029 Rot= 1.000000 0.000075 -0.000037 0.000002 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46075305810 Leave Link 401 at Sat Mar 3 16:00:29 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 1891 1340. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-13 for 2719 1464. E= -1479.00447866027 DIIS: error= 2.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00447866027 IErMin= 1 ErrMin= 2.75D-04 ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.34D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00453579728 Delta-E= -0.000057137012 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00453579728 IErMin= 2 ErrMin= 7.04D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=1.47D-04 DE=-5.71D-05 OVMax= 4.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.12D+00 E= -1479.00453947978 Delta-E= -0.000003682492 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00453947978 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.205D-01 0.997D+00 Coeff: -0.172D-01 0.205D-01 0.997D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.14D-07 MaxDP=5.17D-05 DE=-3.68D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.67D-07 CP: 1.00D+00 1.13D+00 1.07D+00 E= -1479.00453963583 Delta-E= -0.000000156057 Rises=F Damp=F DIIS: error= 7.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00453963583 IErMin= 4 ErrMin= 7.59D-06 ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-08 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.117D+00 0.559D+00 0.556D+00 Coeff: 0.239D-02-0.117D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=2.99D-05 DE=-1.56D-07 OVMax= 5.14D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.70D-01 E= -1479.00453971525 Delta-E= -0.000000079417 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00453971525 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 9.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.478D-01 0.103D+00 0.203D+00 0.739D+00 Coeff: 0.268D-02-0.478D-01 0.103D+00 0.203D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=8.85D-06 DE=-7.94D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 1.14D+00 1.19D+00 7.21D-01 7.98D-01 E= -1479.00453971881 Delta-E= -0.000000003559 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00453971881 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.650D-02-0.864D-02 0.238D-01 0.237D+00 0.754D+00 Coeff: 0.689D-03-0.650D-02-0.864D-02 0.238D-01 0.237D+00 0.754D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=3.05D-06 DE=-3.56D-09 OVMax= 3.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.27D-01 8.74D-01 CP: 9.53D-01 E= -1479.00453971905 Delta-E= -0.000000000242 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00453971905 IErMin= 7 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-04 0.381D-02-0.187D-01-0.167D-01 0.954D-02 0.336D+00 Coeff-Com: 0.686D+00 Coeff: -0.541D-04 0.381D-02-0.187D-01-0.167D-01 0.954D-02 0.336D+00 Coeff: 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=5.93D-07 DE=-2.42D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00453972 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473735039714D+03 PE=-7.572610603933D+03 EE= 2.573287594039D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 10211.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46281699D+02 Leave Link 801 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:14:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:14:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44579 LenP2D= 96395. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sat Mar 3 16:15:07 2018, MaxMem= 3087007744 cpu: 260.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:15:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:19:52 2018, MaxMem= 3087007744 cpu: 3407.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48710624D-01-1.61545503D-01 1.12077262D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000029450 -0.000021748 -0.000097870 2 6 -0.000020323 0.000002430 -0.000020900 3 6 -0.000061534 0.000228622 -0.000022791 4 6 0.000052522 -0.000220906 -0.000091584 5 6 -0.000079824 0.000221686 0.000008840 6 6 0.000041808 -0.000239173 -0.000063932 7 6 -0.000001794 -0.000008988 -0.000064402 8 8 -0.000009303 -0.000035593 -0.000056144 9 14 -0.000017261 -0.000034660 0.000049325 10 1 -0.000001689 -0.000001011 -0.000004951 11 6 0.000019250 -0.000037682 0.000012907 12 6 -0.000016831 0.000001259 -0.000046259 13 6 0.000032739 -0.000003596 0.000043223 14 6 -0.000048472 0.000096606 -0.000016758 15 6 0.000119259 -0.000068577 0.000063553 16 6 -0.000065050 0.000139100 -0.000021741 17 6 0.000102470 -0.000026475 0.000059127 18 6 0.000019061 0.000076195 -0.000004769 19 1 -0.000005640 0.000016705 -0.000001905 20 1 0.000009805 -0.000016308 0.000010944 21 1 -0.000005285 0.000022188 -0.000007459 22 1 0.000010580 -0.000010437 0.000005429 23 1 0.000000159 0.000009391 0.000000260 24 1 -0.000001587 -0.000004443 -0.000009329 25 1 -0.000000593 0.000006681 -0.000006363 26 6 0.000037735 -0.000064638 0.000098952 27 6 0.000007670 0.000012027 0.000064891 28 1 0.000000685 -0.000001030 -0.000004419 29 1 -0.000030381 0.000030238 0.000011875 30 1 0.000021776 -0.000030663 -0.000008197 31 1 0.000002328 -0.000005155 0.000015679 32 1 0.000006735 -0.000011535 0.000006132 33 1 -0.000001023 0.000005754 0.000009564 34 1 -0.000002098 -0.000001517 0.000000458 35 1 0.000006736 -0.000004329 -0.000000914 36 1 -0.000023652 0.000031628 -0.000000080 37 1 0.000026822 -0.000031458 -0.000019873 38 1 0.000001231 0.000000032 0.000007216 39 8 -0.000041583 -0.000015259 0.000011480 40 1 0.000002761 -0.000002908 0.000007939 41 8 -0.000052463 -0.000006243 0.000077881 42 1 -0.000006295 0.000003788 0.000004964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239173 RMS 0.000055459 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:19:52 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 300 Point Number: 178 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447529 -0.265709 -1.168616 2 6 1.620208 -0.439991 0.662057 3 6 2.854253 -0.264359 1.294603 4 6 0.525192 -0.771855 1.465068 5 6 2.986553 -0.401091 2.669058 6 6 0.655800 -0.904742 2.840188 7 6 1.885920 -0.717919 3.450096 8 8 -0.324891 -0.507988 -1.113609 9 14 -1.656104 0.364362 -1.329787 10 1 1.132427 1.030765 -1.606200 11 6 1.513791 -1.874965 -2.096412 12 6 3.260096 0.013622 -1.638260 13 6 -2.404287 0.965195 0.262904 14 6 -3.462279 0.294331 0.880992 15 6 -1.853876 2.071479 0.916801 16 6 -3.951938 0.711586 2.112095 17 6 -2.339826 2.494364 2.145753 18 6 -3.390005 1.811869 2.745567 19 1 -3.908528 -0.561886 0.388490 20 1 -1.028411 2.608418 0.460218 21 1 -4.773594 0.180981 2.577061 22 1 -1.899344 3.353195 2.636623 23 1 -3.770400 2.139016 3.705278 24 1 3.190939 0.436164 -2.649077 25 1 3.786260 0.757537 -1.041300 26 6 2.935606 -2.198446 -2.551460 27 6 3.915832 -1.352468 -1.726786 28 1 1.987357 -0.819071 4.523244 29 1 3.738353 -0.019998 0.728195 30 1 -0.441312 -0.926090 1.015173 31 1 3.146450 -3.264351 -2.463648 32 1 3.049749 -1.932361 -3.604377 33 1 4.035873 -1.789476 -0.731139 34 1 1.113195 -2.608674 -1.395035 35 1 0.801042 -1.814555 -2.916594 36 1 3.956804 -0.256371 3.126738 37 1 -0.216195 -1.151806 3.432376 38 1 4.901842 -1.331790 -2.193550 39 8 -1.218800 1.649297 -2.261908 40 1 -1.901760 2.287378 -2.480243 41 8 -2.831264 -0.534283 -2.039329 42 1 -2.551222 -1.191272 -2.680464 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.83941 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. Point Number179 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:19:52 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447265 -0.265911 -1.169596 2 6 0 1.619966 -0.439848 0.661034 3 6 0 2.852794 -0.258578 1.294293 4 6 0 0.526106 -0.777519 1.463185 5 6 0 2.984983 -0.395385 2.668754 6 6 0 0.656654 -0.910784 2.838267 7 6 0 1.885509 -0.718181 3.448970 8 8 0 -0.325037 -0.508677 -1.114699 9 14 0 -1.656307 0.364005 -1.329256 10 1 0 1.131774 1.030346 -1.607635 11 6 0 1.514274 -1.875877 -2.096030 12 6 0 3.259664 0.013708 -1.639441 13 6 0 -2.403365 0.965087 0.263871 14 6 0 -3.463632 0.296710 0.880735 15 6 0 -1.850836 2.069842 0.918594 16 6 0 -3.953560 0.714973 2.111394 17 6 0 -2.337027 2.493711 2.147102 18 6 0 -3.389593 1.813760 2.745641 19 1 0 -3.911519 -0.558239 0.387531 20 1 0 -1.023595 2.604877 0.462974 21 1 0 -4.777058 0.186360 2.575372 22 1 0 -1.894950 3.351363 2.638597 23 1 0 -3.770254 2.141734 3.704964 24 1 0 3.190356 0.434300 -2.651074 25 1 0 3.785386 0.759083 -1.043927 26 6 0 2.936658 -2.200055 -2.548961 27 6 0 3.916032 -1.352214 -1.725116 28 1 0 1.986843 -0.819481 4.522113 29 1 0 3.735981 -0.009682 0.728436 30 1 0 -0.439399 -0.935953 1.012509 31 1 0 3.147569 -3.265742 -2.458738 32 1 0 3.051831 -1.936136 -3.602307 33 1 0 4.035607 -1.787209 -0.728521 34 1 0 1.112463 -2.608974 -1.394731 35 1 0 0.802656 -1.815791 -2.917230 36 1 0 3.954225 -0.246042 3.127085 37 1 0 -0.214407 -1.162528 3.429857 38 1 0 4.902331 -1.332011 -2.191284 39 8 0 -1.219524 1.648933 -2.261655 40 1 0 -1.902294 2.287799 -2.478291 41 8 0 -2.832284 -0.534359 -2.037809 42 1 0 -2.552964 -1.190897 -2.679720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846967 0.000000 3 C 2.836603 1.397762 0.000000 4 C 2.835809 1.397854 2.389832 0.000000 5 C 4.136940 2.428207 1.387564 2.765050 0.000000 6 C 4.135686 2.426951 2.762654 1.387679 2.390709 7 C 4.661305 2.814350 2.406139 2.407248 1.386282 8 O 1.789695 2.634579 3.995548 2.728041 5.028279 9 Si 3.170875 3.916810 5.253818 3.723403 6.172708 10 H 1.404170 2.747118 3.611705 3.614573 4.873868 11 C 1.858699 3.110427 3.987679 3.853684 5.201732 12 C 1.893074 2.861208 2.974303 4.210067 4.336283 13 C 4.289235 4.280043 5.494208 3.613424 6.055464 14 C 5.351385 5.141377 6.354259 4.172676 6.727603 15 C 4.549039 4.290845 5.261827 3.748853 5.703118 16 C 6.394994 5.873784 6.924009 4.766037 7.048895 17 C 5.739065 5.145091 5.936044 4.400707 6.078058 18 C 6.561198 5.875374 6.735606 4.867455 6.746959 19 H 5.588083 5.539507 6.831393 4.571393 7.265827 20 H 4.124543 4.037077 4.890486 3.852609 5.471356 21 H 7.278155 6.706619 7.749437 5.503597 7.784372 22 H 6.225545 5.535220 6.113910 4.928567 6.152461 23 H 7.535291 6.707052 7.445643 5.657413 7.289989 24 H 2.392370 3.768331 4.019944 5.049144 5.388053 25 H 2.556015 3.005557 2.715259 4.389722 3.969564 26 C 2.803900 3.890512 4.306619 4.892003 5.521206 27 C 2.753810 3.434828 3.382801 4.689044 4.592218 28 H 5.743965 3.897005 3.388702 3.390067 2.147343 29 H 2.984359 2.160349 1.078037 3.381232 2.116034 30 H 2.961426 2.147240 3.372947 1.077224 3.842103 31 H 3.681292 4.477971 4.818212 5.333367 5.878482 32 H 3.358924 4.739747 5.179818 5.777620 6.457909 33 H 3.034536 3.095411 2.797774 4.259067 3.818699 34 H 2.377546 3.031309 3.972903 3.444666 4.991815 35 H 2.423195 3.919845 4.936081 4.510268 6.163061 36 H 4.974606 3.401137 2.138325 3.847471 1.082497 37 H 4.971926 3.399054 3.845189 2.136443 3.376964 38 H 3.757379 4.439099 4.183552 5.728346 5.307867 39 O 3.459911 4.579064 5.732987 4.775911 6.794561 40 H 4.410630 5.449930 6.582346 5.552345 7.587952 41 O 4.374975 5.207227 6.595382 4.857455 7.484093 42 H 4.374690 5.397968 6.773789 5.178341 7.740018 6 7 8 9 10 6 C 0.000000 7 C 1.385691 0.000000 8 O 4.092842 5.075183 0.000000 9 Si 4.933875 6.045414 1.606203 0.000000 10 H 4.874399 5.403213 2.175748 2.880087 0.000000 11 C 5.100412 5.676716 2.493053 3.956968 2.971694 12 C 5.261199 5.321267 3.660372 4.938187 2.358490 13 C 4.417027 5.601133 2.896874 1.859421 4.000500 14 C 4.718764 6.019896 3.805415 2.855699 5.277117 15 C 4.342440 5.304352 3.620926 2.828525 4.044546 16 C 4.942216 6.159364 5.007112 4.151942 6.308031 17 C 4.585894 5.462685 4.868448 4.133291 5.317149 18 C 4.878918 5.893395 5.448618 4.659491 6.325149 19 H 5.196018 6.557707 3.888702 2.980582 5.651468 20 H 4.563455 5.331207 3.559671 2.938353 3.378193 21 H 5.549601 6.780205 5.824104 5.001676 7.288632 22 H 4.971564 5.613355 5.608187 4.972435 5.707772 23 H 5.446701 6.342894 6.490251 5.742166 7.313602 24 H 6.193687 6.343609 3.950651 5.024170 2.383652 25 H 5.258217 5.096858 4.302070 5.463471 2.726354 26 C 5.990231 6.267060 3.944176 5.399761 3.818270 27 C 5.625199 5.594299 4.367017 5.844063 3.666400 28 H 2.147807 1.082666 6.100413 6.993690 6.459629 29 H 3.840004 3.365639 4.487540 5.783642 3.649764 30 H 2.129638 3.374755 2.172707 2.941873 3.633190 31 H 6.309417 6.556209 4.633233 6.126012 4.821221 32 H 6.947605 7.250120 4.430471 5.711740 4.057752 33 H 4.990734 4.818420 4.560592 6.114449 4.140495 34 H 4.583654 5.256818 2.560483 4.063125 3.645593 35 H 5.828044 6.550253 2.495867 3.649612 3.150214 36 H 3.376281 2.146185 6.031069 7.190911 5.658000 37 H 1.082636 2.146499 4.592684 5.201781 5.656608 38 H 6.595422 6.425765 5.400213 6.829004 4.487591 39 O 6.006780 6.917782 2.602095 1.646568 2.517737 40 H 6.711553 7.649561 3.488180 2.254279 3.397764 41 O 6.007537 7.238516 2.671905 1.640740 4.283353 42 H 6.389702 7.581843 2.806844 2.246212 4.434026 11 12 13 14 15 11 C 0.000000 12 C 2.612546 0.000000 13 C 5.384060 6.049596 0.000000 14 C 6.193611 7.185686 1.396932 0.000000 15 C 5.998386 6.073585 1.398011 2.397195 0.000000 16 C 7.369676 8.160339 2.424666 1.389062 2.771262 17 C 7.206247 7.198005 2.426449 2.774840 1.387544 18 C 7.816848 8.165889 2.802156 2.405160 2.402384 19 H 6.110930 7.474062 2.147171 1.083878 3.381605 20 H 5.750343 5.429605 2.152281 3.384662 1.085439 21 H 8.102819 9.076528 3.403509 2.146872 3.854244 22 H 7.833488 7.484089 3.404721 3.857686 2.145379 23 H 8.815837 9.083551 3.885101 3.387388 3.384257 24 H 2.907619 1.097771 6.329956 7.534465 6.389925 25 H 3.634266 1.089314 6.328776 7.514411 6.110366 26 C 1.527552 2.415017 6.815130 7.678566 7.292192 27 C 2.486010 1.517862 7.018599 7.998054 7.208082 28 H 6.718565 6.346575 6.371125 6.649300 6.005107 29 H 4.049232 2.415423 6.233584 7.207739 5.964320 30 H 3.789896 4.649490 2.834003 3.268457 3.322015 31 H 2.175071 3.382101 7.491687 8.218950 8.053502 32 H 2.153273 2.774515 7.288593 8.217940 7.779625 33 H 2.869681 2.162213 7.072506 7.948020 7.227728 34 H 1.091193 3.398355 5.280712 5.878894 6.001995 35 H 1.088292 3.319141 5.303890 6.090026 6.070643 36 H 5.990881 4.823863 7.076989 7.769509 6.628687 37 H 5.833749 6.257034 4.397925 4.380052 4.408237 38 H 3.432754 2.194048 8.042241 9.059767 8.176137 39 O 4.463784 4.808767 2.871829 4.091350 3.269512 40 H 5.399561 5.702715 3.085464 4.205386 3.404259 41 O 4.549245 6.129511 2.780295 3.099545 4.060225 42 H 4.165611 6.026599 3.651763 3.964736 4.906452 16 17 18 19 20 16 C 0.000000 17 C 2.403823 0.000000 18 C 1.388402 1.388696 0.000000 19 H 2.143488 3.858693 3.385183 0.000000 20 H 3.856646 2.138632 3.381476 4.283818 0.000000 21 H 1.082985 3.385415 2.145340 2.467840 4.939629 22 H 3.386203 1.082851 2.147007 4.941542 2.459641 23 H 2.146792 2.145918 1.082946 4.279623 4.274241 24 H 8.590426 7.603659 8.621089 7.788124 5.671515 25 H 8.357588 7.118675 8.182511 7.938939 5.366936 26 C 8.814273 8.479163 9.174147 7.629946 6.916844 27 C 8.995696 8.299757 9.131441 8.146424 6.696732 28 H 6.592002 5.942539 6.244668 7.207891 6.104553 29 H 7.846448 6.720195 7.626786 7.674724 5.436907 30 H 4.035150 4.080551 4.389569 3.548081 3.630530 31 H 9.335857 9.190531 9.778619 8.078524 7.771691 32 H 9.420736 9.039859 9.790307 8.142828 7.331876 33 H 8.840409 8.197924 8.953792 8.118667 6.804822 34 H 7.000437 7.104995 7.547964 5.711599 5.932795 35 H 7.369763 7.353698 7.925698 5.892904 5.856900 36 H 8.030457 6.931556 7.636750 8.335019 6.324865 37 H 4.386868 4.418037 4.405479 4.825924 4.863179 38 H 10.056341 9.266394 10.150129 9.215908 7.593469 39 O 5.241259 4.625971 5.459797 4.374543 2.894102 40 H 5.267512 4.650339 5.452177 4.511081 3.086048 41 O 4.475933 5.189217 5.357765 2.654730 4.402281 42 H 5.343106 6.076280 6.257991 3.413789 5.159787 21 22 23 24 25 21 H 0.000000 22 H 4.281097 0.000000 23 H 2.472473 2.473279 0.000000 24 H 9.531889 7.896215 9.579387 0.000000 25 H 9.313581 7.248938 9.030581 1.744267 0.000000 26 C 9.563221 9.004079 10.146201 2.648512 3.426655 27 C 9.819940 8.656393 10.038548 2.139074 2.222310 28 H 7.109985 6.000990 6.525388 7.380719 6.058664 29 H 8.713292 6.830280 8.356547 3.451943 1.932539 30 H 4.745252 4.810808 5.274094 5.336155 4.995086 31 H 10.002949 9.756839 10.727922 3.705285 4.313666 32 H 10.196088 9.559141 10.796578 2.557929 3.787825 33 H 9.616328 8.538964 9.799177 3.057083 2.577924 34 H 7.632960 7.799864 8.509821 3.893270 4.314091 35 H 8.081491 8.052563 8.968108 3.291635 4.363017 36 H 8.759376 6.884242 8.105739 5.868004 4.293730 37 H 4.833987 4.881139 4.861880 7.149824 6.301243 38 H 10.895735 9.563721 11.047461 2.502423 2.633756 39 O 6.179967 5.231342 6.507659 4.590645 5.227219 40 H 6.182218 5.226258 6.460902 5.422213 6.061689 41 O 5.057966 6.151927 6.404741 6.130790 6.815743 42 H 5.870215 7.024928 7.304274 5.968904 6.830295 26 27 28 29 30 26 C 0.000000 27 C 1.535164 0.000000 28 H 7.266927 6.559988 0.000000 29 H 4.022187 2.802629 4.255261 0.000000 30 H 5.067523 5.161167 4.268201 4.286313 0.000000 31 H 1.090098 2.188681 7.487574 4.594152 5.508522 32 H 1.091996 2.147477 8.269663 4.789011 5.872443 33 H 2.166133 1.093946 5.718662 2.317780 4.876628 34 H 2.197078 3.090080 6.243065 4.259930 3.316938 35 H 2.199374 3.365881 7.598602 5.015706 4.214221 36 H 6.088604 4.976838 2.479017 2.420126 4.924565 37 H 6.837539 6.608347 2.481170 4.922631 2.438345 38 H 2.178372 1.091103 7.337060 3.410819 6.241413 39 O 5.671958 5.972328 7.898947 6.020688 4.243864 40 H 6.600097 6.904338 8.589891 6.881254 4.971752 41 O 6.026319 6.804883 8.144805 7.146293 3.897642 42 H 5.583140 6.541040 8.521396 7.249940 4.262007 31 32 33 34 35 31 H 0.000000 32 H 1.756351 0.000000 33 H 2.443015 3.041158 0.000000 34 H 2.388538 3.014507 3.108682 0.000000 35 H 2.794851 2.354273 3.904259 1.744455 0.000000 36 H 6.400835 6.996817 4.153013 5.840023 6.995015 37 H 7.099433 7.792183 5.978709 5.208593 6.461167 38 H 2.624888 2.404227 1.760139 4.077773 4.191465 39 O 6.577566 5.735376 6.463279 4.931480 4.064886 40 H 7.506218 6.606693 7.411211 5.851602 4.934457 41 O 6.587585 6.247835 7.102943 4.503178 3.953256 42 H 6.070411 5.728899 6.897249 4.134912 3.421562 36 37 38 39 40 36 H 0.000000 37 H 4.278915 0.000000 38 H 5.510288 7.603089 0.000000 39 O 7.706953 6.427121 6.809412 0.000000 40 H 8.493492 7.046980 7.712867 0.959820 0.000000 41 O 8.533227 6.094526 7.777151 2.723576 3.003911 42 H 8.772414 6.541909 7.472611 3.165040 3.544753 41 42 41 O 0.000000 42 H 0.959745 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3776383 0.2108704 0.1545707 Leave Link 202 at Sat Mar 3 16:19:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6329104188 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031762911 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6297341277 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 389.520 Ang**2 GePol: Cavity volume = 489.874 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152018905 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6145322372 Hartrees. Leave Link 301 at Sat Mar 3 16:19:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44584 LenP2D= 96413. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.18D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 884 884 884 884 884 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 16:19:56 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:19:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 0.000009 0.000030 Rot= 1.000000 0.000075 -0.000038 0.000003 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46078788047 Leave Link 401 at Sat Mar 3 16:20:05 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2358 711. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 8.97D-13 for 2718 1465. E= -1479.00450054983 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00450054983 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 4.20D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.22D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00455749560 Delta-E= -0.000056945768 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00455749560 IErMin= 2 ErrMin= 6.99D-05 ErrMax= 6.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.45D-04 DE=-5.69D-05 OVMax= 4.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.12D+00 E= -1479.00456116377 Delta-E= -0.000003668166 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00456116377 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.181D-01 0.999D+00 Coeff: -0.169D-01 0.181D-01 0.999D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=5.07D-05 DE=-3.67D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-07 CP: 1.00D+00 1.13D+00 1.08D+00 E= -1479.00456131937 Delta-E= -0.000000155600 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00456131937 IErMin= 4 ErrMin= 7.56D-06 ErrMax= 7.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-08 BMatP= 9.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.117D+00 0.559D+00 0.556D+00 Coeff: 0.241D-02-0.117D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=2.95D-05 DE=-1.56D-07 OVMax= 5.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.72D-01 E= -1479.00456139760 Delta-E= -0.000000078233 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00456139760 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 9.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.476D-01 0.103D+00 0.203D+00 0.739D+00 Coeff: 0.268D-02-0.476D-01 0.103D+00 0.203D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=8.77D-06 DE=-7.82D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.23D-01 7.98D-01 E= -1479.00456140102 Delta-E= -0.000000003424 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00456140102 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.650D-02-0.866D-02 0.242D-01 0.238D+00 0.753D+00 Coeff: 0.690D-03-0.650D-02-0.866D-02 0.242D-01 0.238D+00 0.753D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=3.05D-06 DE=-3.42D-09 OVMax= 3.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.29D-01 8.74D-01 CP: 9.51D-01 E= -1479.00456140105 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00456140105 IErMin= 7 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-04 0.382D-02-0.188D-01-0.168D-01 0.956D-02 0.336D+00 Coeff-Com: 0.686D+00 Coeff: -0.549D-04 0.382D-02-0.188D-01-0.168D-01 0.956D-02 0.336D+00 Coeff: 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=5.95D-07 DE=-2.73D-11 OVMax= 1.34D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00456140 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473735014423D+03 PE=-7.572673751914D+03 EE= 2.573319643853D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Sat Mar 3 16:34:17 2018, MaxMem= 3087007744 cpu: 10165.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:34:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46853995D+02 Leave Link 801 at Sat Mar 3 16:34:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:34:17 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:34:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:34:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:34:18 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44584 LenP2D= 96413. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sat Mar 3 16:34:40 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:34:40 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:39:25 2018, MaxMem= 3087007744 cpu: 3419.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48797687D-01-1.60961905D-01 1.12998832D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028822 -0.000022201 -0.000100071 2 6 -0.000022282 0.000003137 -0.000021526 3 6 -0.000064455 0.000226273 -0.000022276 4 6 0.000050225 -0.000217755 -0.000093543 5 6 -0.000083246 0.000220325 0.000008231 6 6 0.000038664 -0.000234090 -0.000064240 7 6 -0.000005870 -0.000006557 -0.000064498 8 8 -0.000009333 -0.000034781 -0.000058126 9 14 -0.000017919 -0.000034207 0.000048325 10 1 -0.000001585 -0.000001025 -0.000005133 11 6 0.000019279 -0.000037684 0.000011878 12 6 -0.000015962 -0.000000219 -0.000045202 13 6 0.000033382 -0.000003695 0.000043714 14 6 -0.000046981 0.000096489 -0.000016808 15 6 0.000121042 -0.000070626 0.000064086 16 6 -0.000062220 0.000138549 -0.000019837 17 6 0.000105673 -0.000029083 0.000061421 18 6 0.000023010 0.000073590 -0.000002878 19 1 -0.000005431 0.000017160 -0.000001791 20 1 0.000009739 -0.000016722 0.000011031 21 1 -0.000004906 0.000022303 -0.000007296 22 1 0.000010760 -0.000011052 0.000005548 23 1 0.000000520 0.000009124 0.000000698 24 1 -0.000001406 -0.000004317 -0.000009591 25 1 -0.000000273 0.000006798 -0.000005872 26 6 0.000037643 -0.000065074 0.000099066 27 6 0.000007842 0.000010720 0.000065458 28 1 0.000000414 -0.000000724 -0.000004433 29 1 -0.000029452 0.000030341 0.000011144 30 1 0.000023351 -0.000029276 -0.000007568 31 1 0.000002242 -0.000005367 0.000015664 32 1 0.000006820 -0.000011530 0.000006006 33 1 -0.000001081 0.000005528 0.000009790 34 1 -0.000002123 -0.000001481 0.000000294 35 1 0.000006921 -0.000004309 -0.000000902 36 1 -0.000022650 0.000031539 0.000000454 37 1 0.000027640 -0.000030292 -0.000020423 38 1 0.000001209 -0.000000065 0.000007292 39 8 -0.000043498 -0.000014345 0.000010645 40 1 0.000002793 -0.000002976 0.000008058 41 8 -0.000053276 -0.000006308 0.000078166 42 1 -0.000006401 0.000003886 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234090 RMS 0.000055247 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:39:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 300 Point Number: 179 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447265 -0.265911 -1.169596 2 6 1.619966 -0.439848 0.661034 3 6 2.852794 -0.258578 1.294293 4 6 0.526106 -0.777519 1.463185 5 6 2.984983 -0.395385 2.668754 6 6 0.656654 -0.910784 2.838267 7 6 1.885509 -0.718181 3.448970 8 8 -0.325037 -0.508677 -1.114699 9 14 -1.656307 0.364005 -1.329256 10 1 1.131774 1.030346 -1.607635 11 6 1.514274 -1.875877 -2.096030 12 6 3.259664 0.013708 -1.639441 13 6 -2.403365 0.965087 0.263871 14 6 -3.463632 0.296710 0.880735 15 6 -1.850836 2.069842 0.918594 16 6 -3.953560 0.714973 2.111394 17 6 -2.337027 2.493711 2.147102 18 6 -3.389593 1.813760 2.745641 19 1 -3.911519 -0.558239 0.387531 20 1 -1.023595 2.604877 0.462974 21 1 -4.777058 0.186360 2.575372 22 1 -1.894950 3.351363 2.638597 23 1 -3.770254 2.141734 3.704964 24 1 3.190356 0.434300 -2.651074 25 1 3.785386 0.759083 -1.043927 26 6 2.936658 -2.200055 -2.548961 27 6 3.916032 -1.352214 -1.725116 28 1 1.986843 -0.819481 4.522113 29 1 3.735981 -0.009682 0.728436 30 1 -0.439399 -0.935953 1.012509 31 1 3.147569 -3.265742 -2.458738 32 1 3.051831 -1.936136 -3.602307 33 1 4.035607 -1.787209 -0.728521 34 1 1.112463 -2.608974 -1.394731 35 1 0.802656 -1.815791 -2.917230 36 1 3.954225 -0.246042 3.127085 37 1 -0.214407 -1.162528 3.429857 38 1 4.902331 -1.332011 -2.191284 39 8 -1.219524 1.648933 -2.261655 40 1 -1.902294 2.287799 -2.478291 41 8 -2.832284 -0.534359 -2.037809 42 1 -2.552964 -1.190897 -2.679720 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 19.95090 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. Point Number180 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:39:26 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447006 -0.266116 -1.170604 2 6 0 1.619693 -0.439686 0.659989 3 6 0 2.851273 -0.252814 1.293976 4 6 0 0.526998 -0.783106 1.461266 5 6 0 2.983329 -0.389684 2.668446 6 6 0 0.657457 -0.916715 2.836317 7 6 0 1.885018 -0.718383 3.447830 8 8 0 -0.325186 -0.509355 -1.115832 9 14 0 -1.656519 0.363652 -1.328735 10 1 0 1.131142 1.029914 -1.609130 11 6 0 1.514760 -1.876793 -2.095669 12 6 0 3.259253 0.013766 -1.640605 13 6 0 -2.402421 0.964970 0.264847 14 6 0 -3.464968 0.299104 0.880488 15 6 0 -1.847731 2.068152 0.920423 16 6 0 -3.955122 0.718351 2.110726 17 6 0 -2.334123 2.492985 2.148509 18 6 0 -3.389077 1.815599 2.745772 19 1 0 -3.914525 -0.554544 0.386563 20 1 0 -1.018705 2.601261 0.465773 21 1 0 -4.780464 0.191748 2.573715 22 1 0 -1.890414 3.349423 2.640649 23 1 0 -3.769970 2.144382 3.704727 24 1 0 3.189832 0.432413 -2.653051 25 1 0 3.784532 0.760582 -1.046518 26 6 0 2.937719 -2.201685 -2.546447 27 6 0 3.916237 -1.351993 -1.723418 28 1 0 1.986231 -0.819812 4.520970 29 1 0 3.733541 0.000593 0.728675 30 1 0 -0.437478 -0.945710 1.009796 31 1 0 3.148676 -3.267153 -2.453798 32 1 0 3.053950 -1.939944 -3.600216 33 1 0 4.035326 -1.784974 -0.725879 34 1 0 1.111709 -2.609273 -1.394460 35 1 0 0.804296 -1.817020 -2.917901 36 1 0 3.951541 -0.235745 3.127440 37 1 0 -0.212666 -1.173075 3.427294 38 1 0 4.902832 -1.332273 -2.188974 39 8 0 -1.220287 1.648580 -2.261416 40 1 0 -1.902864 2.288244 -2.476309 41 8 0 -2.833325 -0.534435 -2.036274 42 1 0 -2.554741 -1.190516 -2.678970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846894 0.000000 3 C 2.836599 1.397730 0.000000 4 C 2.835565 1.397842 2.389864 0.000000 5 C 4.136890 2.428148 1.387566 2.765073 0.000000 6 C 4.135466 2.426902 2.762681 1.387673 2.390737 7 C 4.661150 2.814271 2.406135 2.407248 1.386279 8 O 1.789645 2.634568 3.995358 2.728111 5.028057 9 Si 3.170722 3.915857 5.251555 3.723829 6.170345 10 H 1.404197 2.747237 3.610023 3.616540 4.872732 11 C 1.858660 3.109652 3.989143 3.850144 5.202401 12 C 1.893007 2.861208 2.974774 4.209730 4.336684 13 C 4.288843 4.278620 5.490301 3.615063 6.051337 14 C 5.352937 5.142782 6.353778 4.176634 6.726943 15 C 4.547141 4.287203 5.254243 3.749869 5.695234 16 C 6.396818 5.875733 6.923673 4.771327 7.048467 17 C 5.738125 5.142850 5.929416 4.403531 6.070866 18 C 6.561954 5.875762 6.732608 4.872255 6.743650 19 H 5.590525 5.542158 6.833042 4.575407 7.267363 20 H 4.120596 4.030660 4.879385 3.851512 5.460201 21 H 7.280861 6.709923 7.751050 5.509722 7.786111 22 H 6.223836 5.531836 6.105181 4.930783 6.142887 23 H 7.536325 6.707928 7.443059 5.662794 7.287141 24 H 2.392287 3.768571 4.020346 5.049334 5.388582 25 H 2.556078 3.006549 2.715853 4.391296 3.970641 26 C 2.803854 3.888839 4.307484 4.887300 5.520918 27 C 2.753513 3.433227 3.383343 4.685380 4.591822 28 H 5.743810 3.896924 3.388698 3.390059 2.147338 29 H 2.984398 2.160305 1.078043 3.381241 2.116092 30 H 2.960958 2.147179 3.372943 1.077255 3.842162 31 H 3.680827 4.475268 4.818765 5.326482 5.877461 32 H 3.359612 4.738905 5.180792 5.774285 6.457896 33 H 3.033828 3.092849 2.798090 4.253905 3.817719 34 H 2.377587 3.030827 3.975760 3.439759 4.993670 35 H 2.423103 3.919594 4.937283 4.508101 6.163826 36 H 4.974615 3.401091 2.138334 3.847497 1.082500 37 H 4.971695 3.399026 3.845211 2.136456 3.376972 38 H 3.757193 4.437601 4.183906 5.724837 5.307306 39 O 3.459824 4.578313 5.730071 4.777495 6.791793 40 H 4.410356 5.448520 6.578285 5.553549 7.583843 41 O 4.375228 5.206552 6.594281 4.856583 7.482568 42 H 4.375348 5.397990 6.774111 5.177321 7.739924 6 7 8 9 10 6 C 0.000000 7 C 1.385708 0.000000 8 O 4.092800 5.075008 0.000000 9 Si 4.933709 6.043910 1.606212 0.000000 10 H 4.876038 5.403491 2.175680 2.879858 0.000000 11 C 5.097176 5.675331 2.493064 3.957877 2.972007 12 C 5.260985 5.321347 3.660225 4.938067 2.358475 13 C 4.417697 5.598855 2.897380 1.859424 4.000260 14 C 4.722063 6.020704 3.807510 2.855752 5.277927 15 C 4.342356 5.299620 3.620500 2.828533 4.043547 16 C 4.947303 6.161110 5.009429 4.152021 6.309080 17 C 4.587885 5.459145 4.868860 4.133332 5.316812 18 C 4.883460 5.893219 5.450214 4.659562 6.325730 19 H 5.199566 6.559946 3.891348 2.980591 5.652615 20 H 4.561267 5.323937 3.557861 2.938360 3.375826 21 H 5.555955 6.783883 5.826989 5.001770 7.290117 22 H 4.972914 5.608250 5.608142 4.972479 5.707061 23 H 5.452208 6.343525 6.492045 5.742248 7.314371 24 H 6.194047 6.344100 3.950357 5.024506 2.384320 25 H 5.260069 5.098495 4.302014 5.462805 2.725720 26 C 5.985389 6.264161 3.944260 5.401000 3.819098 27 C 5.621414 5.591880 4.366791 5.844212 3.666509 28 H 2.147810 1.082665 6.100211 6.992086 6.459938 29 H 3.840039 3.365674 4.487262 5.780786 3.646548 30 H 2.129766 3.374859 2.172858 2.944353 3.636267 31 H 6.302066 6.551509 4.632852 6.126860 4.821689 32 H 6.944000 7.248004 4.431401 5.714429 4.059762 33 H 4.985289 4.814695 4.559971 6.113684 4.139808 34 H 4.579363 5.255591 2.559678 4.062719 3.645564 35 H 5.826074 6.549618 2.496631 3.651902 3.150356 36 H 3.376308 2.146184 6.030806 7.187984 5.656115 37 H 1.082631 2.146496 4.592731 5.202504 5.659024 38 H 6.591619 6.423209 5.400092 6.829440 4.487960 39 O 6.007790 6.916713 2.601971 1.646582 2.517429 40 H 6.712004 7.647435 3.488054 2.254255 3.397144 41 O 6.006151 7.236850 2.671817 1.640745 4.283298 42 H 6.388394 7.581032 2.806830 2.246191 4.434028 11 12 13 14 15 11 C 0.000000 12 C 2.612385 0.000000 13 C 5.384418 6.048974 0.000000 14 C 6.195945 7.186966 1.396924 0.000000 15 C 5.997145 6.071298 1.398024 2.397203 0.000000 16 C 7.372119 8.161871 2.424659 1.389066 2.771259 17 C 7.205685 7.196511 2.426454 2.774852 1.387535 18 C 7.817987 8.166223 2.802151 2.405162 2.402380 19 H 6.114487 7.476328 2.147137 1.083872 3.381594 20 H 5.747382 5.425208 2.152322 3.384689 1.085448 21 H 8.106285 9.079054 3.403503 2.146875 3.854243 22 H 7.832065 7.481631 3.404732 3.857698 2.145379 23 H 8.817189 9.084166 3.885097 3.387389 3.384252 24 H 2.906711 1.097785 6.330169 7.535916 6.389241 25 H 3.634326 1.089307 6.327704 7.515422 6.107453 26 C 1.527602 2.414986 6.815289 7.680640 7.290489 27 C 2.486177 1.517822 7.017617 7.999290 7.204902 28 H 6.717098 6.346688 6.368696 6.649861 6.000295 29 H 4.052713 2.416321 6.228578 7.206295 5.955012 30 H 3.784450 4.648768 2.840184 3.275970 3.328689 31 H 2.175095 3.382002 7.491099 8.220459 8.050772 32 H 2.153313 2.774746 7.290351 8.221091 7.779942 33 H 2.870193 2.162054 7.070241 7.948472 7.222690 34 H 1.091179 3.398951 5.279926 5.880477 5.999606 35 H 1.088301 3.318144 5.305882 6.093632 6.071288 36 H 5.992646 4.824497 7.071703 7.767848 6.618944 37 H 5.829437 6.256710 4.400833 4.385317 4.411733 38 H 3.432817 2.194056 8.041472 9.061074 8.173209 39 O 4.464998 4.808774 2.871718 4.090383 3.270142 40 H 5.401164 5.702552 3.084566 4.202967 3.404301 41 O 4.550967 6.129975 2.780118 3.098590 4.060408 42 H 4.167980 6.027523 3.651764 3.964495 4.906568 16 17 18 19 20 16 C 0.000000 17 C 2.403828 0.000000 18 C 1.388396 1.388706 0.000000 19 H 2.143513 3.858699 3.385194 0.000000 20 H 3.856652 2.138609 3.381468 4.283824 0.000000 21 H 1.082986 3.385422 2.145334 2.467881 4.939636 22 H 3.386204 1.082851 2.147012 4.941547 2.459615 23 H 2.146785 2.145925 1.082946 4.279639 4.274227 24 H 8.592188 7.603618 8.622212 7.790072 5.669458 25 H 8.358960 7.116695 8.182615 7.940954 5.361549 26 C 8.816299 8.477904 9.174666 7.633405 6.913397 27 C 8.996959 8.297148 9.130986 8.149158 6.691370 28 H 6.593549 5.938742 6.244250 7.209896 6.097377 29 H 7.844793 6.711519 7.621982 7.675814 5.423692 30 H 4.044127 4.088833 4.398907 3.554052 3.635216 31 H 9.337187 9.188117 9.778145 8.081752 7.767190 32 H 9.423826 9.040467 9.792256 8.146987 7.330848 33 H 8.840827 8.193468 8.951997 8.121060 6.797229 34 H 7.002298 7.103479 7.548383 5.714629 5.928642 35 H 7.373415 7.354884 7.928272 5.897508 5.856090 36 H 8.028656 6.921983 7.631406 8.336008 6.311610 37 H 4.395090 4.424462 4.414321 4.830361 4.864763 38 H 10.057625 9.263902 10.149708 9.218679 7.588476 39 O 5.240255 4.626131 5.459256 4.373153 2.895824 40 H 5.264714 4.649391 5.449986 4.508243 3.087970 41 O 4.474988 5.189112 5.357191 2.653213 4.402917 42 H 5.342849 6.076299 6.257849 3.413351 5.160076 21 22 23 24 25 21 H 0.000000 22 H 4.281096 0.000000 23 H 2.472462 2.473281 0.000000 24 H 9.534287 7.895638 9.580763 0.000000 25 H 9.316051 7.245847 9.031043 1.744222 0.000000 26 C 9.566344 9.001757 10.146850 2.648282 3.426646 27 C 9.822479 8.652490 10.038286 2.139155 2.222277 28 H 7.113594 5.995540 6.525837 7.381280 6.060401 29 H 8.713724 6.819030 8.351969 3.452268 1.931707 30 H 4.754070 4.818597 5.283638 5.336014 4.996522 31 H 10.005556 9.753199 10.727526 3.705156 4.313629 32 H 10.199980 9.558898 10.798602 2.558059 3.787871 33 H 9.618363 8.532874 9.797590 3.057067 2.577899 34 H 7.636087 7.797493 8.510566 3.892878 4.315202 35 H 8.085947 8.053016 8.970832 3.289510 4.362100 36 H 8.759981 6.871596 8.100617 5.868621 4.294471 37 H 4.843151 4.887396 4.872053 7.150187 6.303302 38 H 10.898260 9.559902 11.047187 2.502769 2.633599 39 O 6.178649 5.231842 6.507039 4.591470 5.226159 40 H 6.178885 5.225850 6.458481 5.423181 6.060076 41 O 5.056747 6.151995 6.404097 6.131365 6.815623 42 H 5.869855 7.025007 7.304103 5.969480 6.830671 26 27 28 29 30 26 C 0.000000 27 C 1.535203 0.000000 28 H 7.263834 6.557479 0.000000 29 H 4.026137 2.806355 4.255310 0.000000 30 H 5.061254 5.156584 4.268320 4.286247 0.000000 31 H 1.090095 2.188707 7.482523 4.598734 5.499644 32 H 1.091993 2.147463 8.267309 4.792372 5.867775 33 H 2.166300 1.093956 5.714872 2.322725 4.870617 34 H 2.197161 3.091010 6.241736 4.265337 3.308756 35 H 2.199418 3.365593 7.597908 5.018138 4.210462 36 H 6.089807 4.977759 2.479013 2.420218 4.924627 37 H 6.831438 6.603763 2.481143 4.922661 2.438551 38 H 2.178378 1.091101 7.334339 3.414154 6.237024 39 O 5.674046 5.973002 7.897815 6.016387 4.247818 40 H 6.602698 6.905077 8.587606 6.875632 4.975815 41 O 6.028678 6.806091 8.142912 7.145273 3.897150 42 H 5.586336 6.543142 8.520387 7.250743 4.260250 31 32 33 34 35 31 H 0.000000 32 H 1.756340 0.000000 33 H 2.443093 3.041206 0.000000 34 H 2.388355 3.014244 3.110307 0.000000 35 H 2.795425 2.354062 3.904555 1.744432 0.000000 36 H 6.401893 6.997952 4.153938 5.843446 6.996552 37 H 7.090206 7.787476 5.972328 5.202494 6.458357 38 H 2.625062 2.404003 1.760156 4.078553 4.190980 39 O 6.579459 5.739251 6.462866 4.931443 4.066976 40 H 7.508728 6.611410 7.410614 5.851813 4.937297 41 O 6.589872 6.251511 7.103475 4.503351 3.956587 42 H 6.073886 5.733041 6.899053 4.135903 3.425307 36 37 38 39 40 36 H 0.000000 37 H 4.278916 0.000000 38 H 5.511042 7.598430 0.000000 39 O 7.703133 6.429499 6.810530 0.000000 40 H 8.488025 7.049115 7.714155 0.959822 0.000000 41 O 8.531563 6.093135 7.778688 2.723625 3.004481 42 H 8.772554 6.540037 7.474997 3.164741 3.545107 41 42 41 O 0.000000 42 H 0.959744 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3777145 0.2108562 0.1546036 Leave Link 202 at Sat Mar 3 16:39:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.6689766609 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031773735 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.6657992875 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 389.519 Ang**2 GePol: Cavity volume = 489.844 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152064465 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6505928409 Hartrees. Leave Link 301 at Sat Mar 3 16:39:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96414. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 16:39:29 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:39:30 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 0.000009 0.000032 Rot= 1.000000 0.000075 -0.000039 0.000005 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46082165180 Leave Link 401 at Sat Mar 3 16:39:38 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2878. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1437 231. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2878. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-13 for 2741 1466. E= -1479.00452235469 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00452235469 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-05 BMatP= 4.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=5.06D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00457906511 Delta-E= -0.000056710415 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00457906511 IErMin= 2 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 4.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=1.42D-04 DE=-5.67D-05 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.12D+00 E= -1479.00458271529 Delta-E= -0.000003650176 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00458271529 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.166D-01 0.100D+01 Coeff: -0.168D-01 0.166D-01 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=4.95D-05 DE=-3.65D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.57D-07 CP: 1.00D+00 1.13D+00 1.08D+00 E= -1479.00458286971 Delta-E= -0.000000154424 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00458286971 IErMin= 4 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 9.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.117D+00 0.559D+00 0.556D+00 Coeff: 0.243D-02-0.117D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=2.90D-05 DE=-1.54D-07 OVMax= 5.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.72D-01 E= -1479.00458294716 Delta-E= -0.000000077449 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00458294716 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.474D-01 0.102D+00 0.203D+00 0.739D+00 Coeff: 0.268D-02-0.474D-01 0.102D+00 0.203D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=8.68D-06 DE=-7.74D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.23D-01 7.99D-01 E= -1479.00458295046 Delta-E= -0.000000003299 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00458295046 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.656D-02-0.855D-02 0.247D-01 0.239D+00 0.750D+00 Coeff: 0.695D-03-0.656D-02-0.855D-02 0.247D-01 0.239D+00 0.750D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.06D-06 DE=-3.30D-09 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.29D-01 8.74D-01 CP: 9.49D-01 E= -1479.00458295079 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00458295079 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.383D-02-0.188D-01-0.168D-01 0.963D-02 0.337D+00 Coeff-Com: 0.685D+00 Coeff: -0.558D-04 0.383D-02-0.188D-01-0.168D-01 0.963D-02 0.337D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=5.91D-07 DE=-3.33D-10 OVMax= 1.33D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00458295 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473734982978D+03 PE=-7.572746807872D+03 EE= 2.573356649102D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Sat Mar 3 16:53:48 2018, MaxMem= 3087007744 cpu: 10136.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 16:53:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47376898D+02 Leave Link 801 at Sat Mar 3 16:53:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 16:53:48 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 16:53:49 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 16:53:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 16:53:49 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96414. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 16:54:11 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 16:54:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 16:58:55 2018, MaxMem= 3087007744 cpu: 3404.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.48892404D-01-1.60380452D-01 1.13935455D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028313 -0.000022589 -0.000102111 2 6 -0.000022843 0.000004581 -0.000022244 3 6 -0.000064359 0.000224578 -0.000023192 4 6 0.000051128 -0.000212474 -0.000092853 5 6 -0.000085285 0.000218862 0.000009056 6 6 0.000037216 -0.000227270 -0.000065940 7 6 -0.000007189 -0.000003741 -0.000065110 8 8 -0.000009388 -0.000034022 -0.000059988 9 14 -0.000018609 -0.000033561 0.000047035 10 1 -0.000001493 -0.000001082 -0.000005293 11 6 0.000019206 -0.000037712 0.000010855 12 6 -0.000014931 -0.000001439 -0.000044159 13 6 0.000034183 -0.000003878 0.000044057 14 6 -0.000045772 0.000096428 -0.000016755 15 6 0.000122970 -0.000072642 0.000064576 16 6 -0.000059443 0.000137771 -0.000017943 17 6 0.000108723 -0.000031840 0.000063753 18 6 0.000027224 0.000070954 -0.000001044 19 1 -0.000005212 0.000017557 -0.000001707 20 1 0.000009514 -0.000017130 0.000011062 21 1 -0.000004231 0.000022488 -0.000007268 22 1 0.000010856 -0.000011757 0.000005627 23 1 0.000000951 0.000008840 0.000001062 24 1 -0.000001165 -0.000004339 -0.000009455 25 1 -0.000000184 0.000006485 -0.000005642 26 6 0.000037481 -0.000065608 0.000099006 27 6 0.000007754 0.000009466 0.000066074 28 1 0.000000111 -0.000000461 -0.000004412 29 1 -0.000031311 0.000028946 0.000012128 30 1 0.000019888 -0.000029405 -0.000009033 31 1 0.000002077 -0.000005275 0.000015615 32 1 0.000006866 -0.000011526 0.000006154 33 1 -0.000001174 0.000005264 0.000009736 34 1 -0.000002132 -0.000001412 0.000000102 35 1 0.000007148 -0.000004288 -0.000000843 36 1 -0.000024368 0.000030586 -0.000000045 37 1 0.000025947 -0.000030321 -0.000019550 38 1 0.000001170 -0.000000154 0.000007372 39 8 -0.000045498 -0.000013282 0.000009816 40 1 0.000003030 -0.000003252 0.000008227 41 8 -0.000054052 -0.000006327 0.000078174 42 1 -0.000006494 0.000003980 0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227270 RMS 0.000054910 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 16:58:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 300 Point Number: 180 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447006 -0.266116 -1.170604 2 6 1.619693 -0.439686 0.659989 3 6 2.851273 -0.252814 1.293976 4 6 0.526998 -0.783106 1.461266 5 6 2.983329 -0.389684 2.668446 6 6 0.657457 -0.916715 2.836317 7 6 1.885018 -0.718383 3.447830 8 8 -0.325186 -0.509355 -1.115832 9 14 -1.656519 0.363652 -1.328735 10 1 1.131142 1.029914 -1.609130 11 6 1.514760 -1.876793 -2.095669 12 6 3.259253 0.013766 -1.640605 13 6 -2.402421 0.964970 0.264847 14 6 -3.464968 0.299104 0.880488 15 6 -1.847731 2.068152 0.920423 16 6 -3.955122 0.718351 2.110726 17 6 -2.334123 2.492985 2.148509 18 6 -3.389077 1.815599 2.745772 19 1 -3.914525 -0.554544 0.386563 20 1 -1.018705 2.601261 0.465773 21 1 -4.780464 0.191748 2.573715 22 1 -1.890414 3.349423 2.640649 23 1 -3.769970 2.144382 3.704727 24 1 3.189832 0.432413 -2.653051 25 1 3.784532 0.760582 -1.046518 26 6 2.937719 -2.201685 -2.546447 27 6 3.916237 -1.351993 -1.723418 28 1 1.986231 -0.819812 4.520970 29 1 3.733541 0.000593 0.728675 30 1 -0.437478 -0.945710 1.009796 31 1 3.148676 -3.267153 -2.453798 32 1 3.053950 -1.939944 -3.600216 33 1 4.035326 -1.784974 -0.725879 34 1 1.111709 -2.609273 -1.394460 35 1 0.804296 -1.817020 -2.917901 36 1 3.951541 -0.235745 3.127440 37 1 -0.212666 -1.173075 3.427294 38 1 4.902832 -1.332273 -2.188974 39 8 -1.220287 1.648580 -2.261416 40 1 -1.902864 2.288244 -2.476309 41 8 -2.833325 -0.534435 -2.036274 42 1 -2.554741 -1.190516 -2.678970 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 20.06240 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. Point Number181 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 16:58:55 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446749 -0.266326 -1.171637 2 6 0 1.619386 -0.439493 0.658924 3 6 0 2.849692 -0.247071 1.293651 4 6 0 0.527860 -0.788608 1.459315 5 6 0 2.981592 -0.383989 2.668134 6 6 0 0.658208 -0.922531 2.834340 7 6 0 1.884449 -0.718516 3.446674 8 8 0 -0.325338 -0.510024 -1.117009 9 14 0 -1.656741 0.363302 -1.328226 10 1 0 1.130530 1.029467 -1.610693 11 6 0 1.515248 -1.877713 -2.095326 12 6 0 3.258865 0.013793 -1.641747 13 6 0 -2.401453 0.964841 0.265833 14 6 0 -3.466288 0.301514 0.880248 15 6 0 -1.844557 2.066405 0.922288 16 6 0 -3.956622 0.721723 2.110091 17 6 0 -2.331108 2.492183 2.149973 18 6 0 -3.388451 1.817385 2.745962 19 1 0 -3.917550 -0.550797 0.385585 20 1 0 -1.013740 2.597567 0.468611 21 1 0 -4.783808 0.197146 2.572091 22 1 0 -1.885731 3.347371 2.642778 23 1 0 -3.769540 2.146959 3.704567 24 1 0 3.189373 0.430504 -2.654999 25 1 0 3.783699 0.762022 -1.049061 26 6 0 2.938784 -2.203337 -2.543917 27 6 0 3.916442 -1.351808 -1.721694 28 1 0 1.985525 -0.820066 4.519816 29 1 0 3.731028 0.010773 0.728908 30 1 0 -0.435566 -0.955398 1.007035 31 1 0 3.149768 -3.268582 -2.448833 32 1 0 3.056100 -1.943781 -3.598103 33 1 0 4.035027 -1.782781 -0.723216 34 1 0 1.110931 -2.609571 -1.394219 35 1 0 0.805958 -1.818246 -2.918605 36 1 0 3.948749 -0.225521 3.127799 37 1 0 -0.210977 -1.183487 3.424694 38 1 0 4.903340 -1.332580 -2.186622 39 8 0 -1.221088 1.648239 -2.261188 40 1 0 -1.903469 2.288710 -2.474299 41 8 0 -2.834388 -0.534508 -2.034728 42 1 0 -2.556554 -1.190125 -2.678219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846820 0.000000 3 C 2.836593 1.397696 0.000000 4 C 2.835321 1.397833 2.389897 0.000000 5 C 4.136838 2.428088 1.387569 2.765096 0.000000 6 C 4.135245 2.426855 2.762710 1.387666 2.390767 7 C 4.660993 2.814190 2.406131 2.407248 1.386275 8 O 1.789600 2.634552 3.995152 2.728187 5.027821 9 Si 3.170584 3.914876 5.249259 3.724213 6.167938 10 H 1.404223 2.747359 3.608362 3.618502 4.871616 11 C 1.858618 3.108892 3.990600 3.846629 5.203068 12 C 1.892943 2.861197 2.975237 4.209373 4.337071 13 C 4.288444 4.277128 5.486316 3.616609 6.047112 14 C 5.354494 5.144138 6.353223 4.180539 6.726188 15 C 4.545201 4.283432 5.246528 3.750715 5.687190 16 C 6.398625 5.877600 6.923225 4.776525 7.047895 17 C 5.737131 5.140463 5.922625 4.406166 6.063468 18 C 6.562667 5.876024 6.729459 4.876900 6.740145 19 H 5.592993 5.544797 6.834647 4.579424 7.268839 20 H 4.116589 4.024091 4.868138 3.850222 5.448877 21 H 7.283554 6.713153 7.752552 5.515778 7.787707 22 H 6.222057 5.528278 6.096260 4.932781 6.133068 23 H 7.537307 6.708667 7.440305 5.668012 7.284071 24 H 2.392210 3.768798 4.020737 5.049501 5.389092 25 H 2.556141 3.007507 2.716420 4.392823 3.971682 26 C 2.803807 3.887178 4.308346 4.882611 5.520628 27 C 2.753220 3.431636 3.383889 4.681720 4.591427 28 H 5.743653 3.896842 3.388694 3.390050 2.147333 29 H 2.984424 2.160247 1.078040 3.381240 2.116149 30 H 2.960497 2.147130 3.372950 1.077296 3.842229 31 H 3.680360 4.472580 4.819311 5.319614 5.876437 32 H 3.360299 4.738071 5.181765 5.770954 6.457881 33 H 3.033134 3.090316 2.798424 4.248769 3.816752 34 H 2.377628 3.030373 3.978610 3.434900 4.995528 35 H 2.423008 3.919354 4.938475 4.505960 6.164586 36 H 4.974618 3.401038 2.138338 3.847517 1.082496 37 H 4.971469 3.399006 3.845245 2.136474 3.376992 38 H 3.757009 4.436112 4.184268 5.721327 5.306750 39 O 3.459774 4.577551 5.727157 4.779037 6.789013 40 H 4.410113 5.447080 6.574205 5.554689 7.579694 41 O 4.375498 5.205852 6.593139 4.855679 7.480989 42 H 4.376029 5.398004 6.774407 5.176294 7.739794 6 7 8 9 10 6 C 0.000000 7 C 1.385728 0.000000 8 O 4.092760 5.074823 0.000000 9 Si 4.933488 6.042352 1.606220 0.000000 10 H 4.877673 5.403776 2.175617 2.879660 0.000000 11 C 5.093966 5.673959 2.493078 3.958801 2.972301 12 C 5.260748 5.321403 3.660089 4.937979 2.358467 13 C 4.418249 5.596463 2.897884 1.859427 4.000054 14 C 4.725275 6.021411 3.809618 2.855807 5.278772 15 C 4.342063 5.294695 3.620047 2.828541 4.042570 16 C 4.952248 6.162698 5.011746 4.152101 6.310155 17 C 4.589623 5.455359 4.869243 4.133373 5.316492 18 C 4.887780 5.892815 5.451792 4.659633 6.326329 19 H 5.203090 6.562133 3.894026 2.980601 5.653802 20 H 4.558857 5.316462 3.556010 2.938369 3.373475 21 H 5.562193 6.787414 5.829880 5.001863 7.291628 22 H 4.973970 5.602851 5.608058 4.972522 5.706358 23 H 5.457474 6.343899 6.493819 5.742331 7.315153 24 H 6.194379 6.344564 3.950088 5.024904 2.384987 25 H 5.261864 5.100077 4.301965 5.462169 2.725117 26 C 5.980564 6.261270 3.944347 5.402258 3.819910 27 C 5.617634 5.589462 4.366572 5.844381 3.666619 28 H 2.147812 1.082664 6.100001 6.990425 6.460257 29 H 3.840068 3.365705 4.486953 5.777900 3.643358 30 H 2.129898 3.374970 2.173033 2.946808 3.639346 31 H 6.294740 6.546822 4.632468 6.127713 4.822139 32 H 6.940401 7.245891 4.432338 5.717154 4.061752 33 H 4.979874 4.810991 4.559361 6.112931 4.139137 34 H 4.575126 5.254395 2.558870 4.062307 3.645524 35 H 5.824132 6.548994 2.497403 3.654222 3.150468 36 H 3.376330 2.146174 6.030519 7.185011 5.654260 37 H 1.082635 2.146506 4.592788 5.203175 5.661442 38 H 6.587818 6.420654 5.399977 6.829899 4.488325 39 O 6.008745 6.915605 2.601848 1.646596 2.517168 40 H 6.712369 7.645237 3.487928 2.254230 3.396566 41 O 6.004715 7.235126 2.671729 1.640750 4.283270 42 H 6.387066 7.580187 2.806820 2.246170 4.434049 11 12 13 14 15 11 C 0.000000 12 C 2.612226 0.000000 13 C 5.384769 6.048352 0.000000 14 C 6.198288 7.188249 1.396918 0.000000 15 C 5.995861 6.068971 1.398037 2.397210 0.000000 16 C 7.374548 8.163376 2.424653 1.389071 2.771257 17 C 7.205069 7.194954 2.426460 2.774863 1.387527 18 C 7.819084 8.166502 2.802148 2.405164 2.402375 19 H 6.118082 7.478621 2.147103 1.083865 3.381582 20 H 5.744361 5.420761 2.152362 3.384715 1.085455 21 H 8.109743 9.081555 3.403498 2.146879 3.854242 22 H 7.830568 7.479089 3.404744 3.857709 2.145380 23 H 8.818488 9.084710 3.885094 3.387390 3.384247 24 H 2.905821 1.097796 6.330411 7.537401 6.388552 25 H 3.634383 1.089300 6.326625 7.516422 6.104498 26 C 1.527652 2.414959 6.815438 7.682717 7.288733 27 C 2.486344 1.517783 7.016618 8.000517 7.201662 28 H 6.715644 6.346777 6.366148 6.650313 5.995286 29 H 4.056150 2.417220 6.223505 7.204775 5.945600 30 H 3.779019 4.648032 2.846298 3.283470 3.335225 31 H 2.175118 3.381904 7.490483 8.221956 8.047970 32 H 2.153353 2.774985 7.292118 8.224265 7.780230 33 H 2.870711 2.161898 7.067950 7.948906 7.217577 34 H 1.091164 3.399549 5.279114 5.882053 5.997155 35 H 1.088310 3.317150 5.307891 6.097273 6.071918 36 H 5.994388 4.825120 7.066320 7.766082 6.609054 37 H 5.825154 6.256365 4.403624 4.390500 4.415022 38 H 3.432881 2.194062 8.040690 9.062374 8.170222 39 O 4.466250 4.808857 2.871608 4.089402 3.270795 40 H 5.402807 5.702463 3.083657 4.200515 3.404363 41 O 4.552714 6.130482 2.779939 3.097630 4.060598 42 H 4.170386 6.028498 3.651764 3.964252 4.906687 16 17 18 19 20 16 C 0.000000 17 C 2.403834 0.000000 18 C 1.388389 1.388715 0.000000 19 H 2.143538 3.858704 3.385205 0.000000 20 H 3.856657 2.138585 3.381459 4.283831 0.000000 21 H 1.082988 3.385427 2.145327 2.467920 4.939643 22 H 3.386204 1.082850 2.147015 4.941551 2.459589 23 H 2.146777 2.145933 1.082946 4.279654 4.274213 24 H 8.593959 7.603550 8.623316 7.792076 5.667385 25 H 8.360289 7.114643 8.182648 7.942981 5.356115 26 C 8.818299 8.476573 9.175126 7.636897 6.909881 27 C 8.998180 8.294453 9.130455 8.151913 6.685933 28 H 6.594922 5.934683 6.243582 7.211842 6.089998 29 H 7.843027 6.702709 7.617042 7.676847 5.410368 30 H 4.053061 4.096975 4.408143 3.560073 3.639745 31 H 9.338474 9.185610 9.777590 8.085003 7.762602 32 H 9.426912 9.041028 9.794171 8.151195 7.329776 33 H 8.841189 8.188908 8.950107 8.123467 6.789547 34 H 7.004128 7.101889 7.548740 5.717681 5.924412 35 H 7.377085 7.356049 7.930838 5.902171 5.855248 36 H 8.026699 6.912211 7.625862 8.336918 6.298207 37 H 4.403165 4.430623 4.422924 4.834788 4.866131 38 H 10.058868 9.261323 10.149210 9.221472 7.583413 39 O 5.239243 4.626309 5.458720 4.371736 2.897589 40 H 5.261893 4.648459 5.447792 4.505358 3.089939 41 O 4.474042 5.189015 5.356620 2.651682 4.403562 42 H 5.342590 6.076320 6.257708 3.412909 5.160371 21 22 23 24 25 21 H 0.000000 22 H 4.281095 0.000000 23 H 2.472451 2.473282 0.000000 24 H 9.536694 7.895012 9.582106 0.000000 25 H 9.318477 7.242661 9.031415 1.744180 0.000000 26 C 9.569446 8.999340 10.147426 2.648066 3.426635 27 C 9.824979 8.648474 10.037929 2.139235 2.222236 28 H 7.117037 5.989777 6.525997 7.381812 6.062081 29 H 8.714040 6.807625 8.347237 3.452592 1.930887 30 H 4.762874 4.826225 5.293079 5.335859 4.997925 31 H 10.008126 9.749440 10.727034 3.705039 4.313583 32 H 10.203874 9.558587 10.800580 2.558211 3.787927 33 H 9.620344 8.526649 9.795887 3.057049 2.577860 34 H 7.639190 7.795030 8.511240 3.892499 4.316302 35 H 8.090428 8.053432 8.973541 3.287405 4.361183 36 H 8.760423 6.858714 8.095265 5.869222 4.295189 37 H 4.852202 4.893349 4.881964 7.150525 6.305309 38 H 10.900746 9.555968 11.046817 2.503104 2.633439 39 O 6.177316 5.232369 6.506425 4.592399 5.225182 40 H 6.175520 5.225472 6.456059 5.424262 6.058544 41 O 5.055525 6.152073 6.403459 6.132021 6.815541 42 H 5.869493 7.025090 7.303933 5.970146 6.831093 26 27 28 29 30 26 C 0.000000 27 C 1.535242 0.000000 28 H 7.260749 6.554971 0.000000 29 H 4.030052 2.810063 4.255356 0.000000 30 H 5.054983 5.151998 4.268445 4.286181 0.000000 31 H 1.090093 2.188731 7.477484 4.603268 5.490762 32 H 1.091989 2.147448 8.264955 4.795710 5.863100 33 H 2.166465 1.093965 5.711100 2.327641 4.864621 34 H 2.197244 3.091942 6.240437 4.270689 3.300601 35 H 2.199463 3.365304 7.597226 5.020527 4.206725 36 H 6.090989 4.978669 2.479001 2.420313 4.924691 37 H 6.825351 6.599184 2.481125 4.922694 2.438758 38 H 2.178384 1.091098 7.331618 3.417489 6.232626 39 O 5.676188 5.973739 7.896640 6.012107 4.251735 40 H 6.605358 6.905878 8.585243 6.870014 4.979825 41 O 6.031068 6.807325 8.140955 7.144208 3.896642 42 H 5.589578 6.545285 8.519339 7.251507 4.258496 31 32 33 34 35 31 H 0.000000 32 H 1.756329 0.000000 33 H 2.443163 3.041249 0.000000 34 H 2.388171 3.013979 3.111939 0.000000 35 H 2.795998 2.353852 3.904853 1.744408 0.000000 36 H 6.402923 6.999072 4.154855 5.846841 6.998065 37 H 7.080999 7.782771 5.965975 5.196449 6.455580 38 H 2.625238 2.403777 1.760172 4.079335 4.190491 39 O 6.581392 5.743195 6.462508 4.931419 4.069106 40 H 7.511281 6.616211 7.410065 5.852037 4.940190 41 O 6.592175 6.255242 7.104021 4.503519 3.959967 42 H 6.077393 5.737253 6.900885 4.136898 3.429111 36 37 38 39 40 36 H 0.000000 37 H 4.278921 0.000000 38 H 5.511796 7.593769 0.000000 39 O 7.699310 6.431816 6.811715 0.000000 40 H 8.482530 7.051156 7.715514 0.959824 0.000000 41 O 8.529836 6.091695 7.780259 2.723675 3.005061 42 H 8.772644 6.538144 7.477431 3.164442 3.545475 41 42 41 O 0.000000 42 H 0.959743 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3777925 0.2108456 0.1546380 Leave Link 202 at Sat Mar 3 16:58:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.7103381450 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031784645 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.7071596805 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 389.519 Ang**2 GePol: Cavity volume = 489.816 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152107914 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.6919488891 Hartrees. Leave Link 301 at Sat Mar 3 16:58:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96406. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 16:58:59 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 16:59:00 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 0.000008 0.000033 Rot= 1.000000 0.000075 -0.000040 0.000007 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46085470474 Leave Link 401 at Sat Mar 3 16:59:08 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2474. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2474 705. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 9.20D-13 for 2712 1463. E= -1479.00454402766 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00454402766 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=4.92D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00460047097 Delta-E= -0.000056443311 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00460047097 IErMin= 2 ErrMin= 6.87D-05 ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 4.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=1.40D-04 DE=-5.64D-05 OVMax= 4.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.12D+00 E= -1479.00460410212 Delta-E= -0.000003631149 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00460410212 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.127D-01 0.100D+01 Coeff: -0.164D-01 0.127D-01 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.00D-07 MaxDP=4.86D-05 DE=-3.63D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.13D+00 1.08D+00 E= -1479.00460425600 Delta-E= -0.000000153884 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00460425600 IErMin= 4 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.117D+00 0.559D+00 0.556D+00 Coeff: 0.246D-02-0.117D+00 0.559D+00 0.556D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=2.86D-05 DE=-1.54D-07 OVMax= 4.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.39D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.74D-01 E= -1479.00460433085 Delta-E= -0.000000074849 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00460433085 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 8.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.472D-01 0.102D+00 0.204D+00 0.739D+00 Coeff: 0.268D-02-0.472D-01 0.102D+00 0.204D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=8.55D-06 DE=-7.48D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.62D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.25D-01 7.99D-01 E= -1479.00460433423 Delta-E= -0.000000003375 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00460433423 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-03-0.651D-02-0.870D-02 0.251D-01 0.239D+00 0.750D+00 Coeff: 0.693D-03-0.651D-02-0.870D-02 0.251D-01 0.239D+00 0.750D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=3.07D-06 DE=-3.38D-09 OVMax= 3.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.31D-01 8.74D-01 CP: 9.48D-01 E= -1479.00460433441 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00460433441 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.384D-02-0.189D-01-0.168D-01 0.951D-02 0.337D+00 Coeff-Com: 0.685D+00 Coeff: -0.575D-04 0.384D-02-0.189D-01-0.168D-01 0.951D-02 0.337D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.05D-09 MaxDP=5.98D-07 DE=-1.81D-10 OVMax= 1.29D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00460433 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473734951712D+03 PE=-7.572830465760D+03 EE= 2.573398960825D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Sat Mar 3 17:13:19 2018, MaxMem= 3087007744 cpu: 10153.8 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:13:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47782928D+02 Leave Link 801 at Sat Mar 3 17:13:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:13:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:13:20 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:13:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:13:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96406. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 17:13:43 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:13:43 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:18:27 2018, MaxMem= 3087007744 cpu: 3406.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49011751D-01-1.59844480D-01 1.14880156D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027916 -0.000022942 -0.000103875 2 6 -0.000025930 0.000004946 -0.000022689 3 6 -0.000068218 0.000220319 -0.000021648 4 6 0.000047089 -0.000208353 -0.000094595 5 6 -0.000089914 0.000216153 0.000008052 6 6 0.000031914 -0.000221721 -0.000064688 7 6 -0.000011226 -0.000002219 -0.000065071 8 8 -0.000009442 -0.000033175 -0.000061757 9 14 -0.000019259 -0.000032910 0.000045632 10 1 -0.000001384 -0.000001141 -0.000005476 11 6 0.000019070 -0.000037632 0.000009978 12 6 -0.000014124 -0.000003099 -0.000042822 13 6 0.000034694 -0.000004103 0.000044313 14 6 -0.000044603 0.000096559 -0.000016733 15 6 0.000124502 -0.000074640 0.000064963 16 6 -0.000056372 0.000136850 -0.000016178 17 6 0.000112052 -0.000034692 0.000065829 18 6 0.000031232 0.000068138 0.000000773 19 1 -0.000004985 0.000017916 -0.000001598 20 1 0.000009542 -0.000017397 0.000011023 21 1 -0.000003872 0.000022520 -0.000007101 22 1 0.000011093 -0.000012312 0.000005765 23 1 0.000001346 0.000008550 0.000001463 24 1 -0.000000995 -0.000004182 -0.000009779 25 1 0.000000116 0.000006629 -0.000005015 26 6 0.000037008 -0.000065848 0.000098806 27 6 0.000007668 0.000008026 0.000066391 28 1 0.000000035 -0.000000132 -0.000004518 29 1 -0.000028292 0.000029971 0.000010297 30 1 0.000023087 -0.000027264 -0.000007820 31 1 0.000001980 -0.000005544 0.000015582 32 1 0.000006917 -0.000011460 0.000005918 33 1 -0.000001240 0.000004902 0.000010109 34 1 -0.000002153 -0.000001385 -0.000000028 35 1 0.000007311 -0.000004264 -0.000000784 36 1 -0.000021773 0.000031057 0.000001104 37 1 0.000029273 -0.000027983 -0.000021565 38 1 0.000001128 -0.000000259 0.000007416 39 8 -0.000047066 -0.000012391 0.000008965 40 1 0.000003034 -0.000003283 0.000008320 41 8 -0.000054741 -0.000006291 0.000077899 42 1 -0.000006590 0.000004087 0.000005145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221721 RMS 0.000054539 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:18:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 300 Point Number: 181 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446749 -0.266326 -1.171637 2 6 1.619386 -0.439493 0.658924 3 6 2.849692 -0.247071 1.293651 4 6 0.527860 -0.788608 1.459315 5 6 2.981592 -0.383989 2.668134 6 6 0.658208 -0.922531 2.834340 7 6 1.884449 -0.718516 3.446674 8 8 -0.325338 -0.510024 -1.117009 9 14 -1.656741 0.363302 -1.328226 10 1 1.130530 1.029467 -1.610693 11 6 1.515248 -1.877713 -2.095326 12 6 3.258865 0.013793 -1.641747 13 6 -2.401453 0.964841 0.265833 14 6 -3.466288 0.301514 0.880248 15 6 -1.844557 2.066405 0.922288 16 6 -3.956622 0.721723 2.110091 17 6 -2.331108 2.492183 2.149973 18 6 -3.388451 1.817385 2.745962 19 1 -3.917550 -0.550797 0.385585 20 1 -1.013740 2.597567 0.468611 21 1 -4.783808 0.197146 2.572091 22 1 -1.885731 3.347371 2.642778 23 1 -3.769540 2.146959 3.704567 24 1 3.189373 0.430504 -2.654999 25 1 3.783699 0.762022 -1.049061 26 6 2.938784 -2.203337 -2.543917 27 6 3.916442 -1.351808 -1.721694 28 1 1.985525 -0.820066 4.519816 29 1 3.731028 0.010773 0.728908 30 1 -0.435566 -0.955398 1.007035 31 1 3.149768 -3.268582 -2.448833 32 1 3.056100 -1.943781 -3.598103 33 1 4.035027 -1.782781 -0.723216 34 1 1.110931 -2.609571 -1.394219 35 1 0.805958 -1.818246 -2.918605 36 1 3.948749 -0.225521 3.127799 37 1 -0.210977 -1.183487 3.424694 38 1 4.903340 -1.332580 -2.186622 39 8 -1.221088 1.648239 -2.261188 40 1 -1.903469 2.288710 -2.474299 41 8 -2.834388 -0.534508 -2.034728 42 1 -2.556554 -1.190125 -2.678219 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 20.17389 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. Point Number182 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:18:27 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446494 -0.266540 -1.172696 2 6 0 1.619047 -0.439282 0.657838 3 6 0 2.848054 -0.241353 1.293316 4 6 0 0.528695 -0.794014 1.457336 5 6 0 2.979778 -0.378308 2.667815 6 6 0 0.658907 -0.928223 2.832338 7 6 0 1.883805 -0.718604 3.445504 8 8 0 -0.325495 -0.510682 -1.118227 9 14 0 -1.656973 0.362955 -1.327730 10 1 0 1.129936 1.029006 -1.612319 11 6 0 1.515736 -1.878638 -2.095000 12 6 0 3.258496 0.013788 -1.642871 13 6 0 -2.400465 0.964704 0.266827 14 6 0 -3.467595 0.303946 0.880012 15 6 0 -1.841311 2.064599 0.924187 16 6 0 -3.958063 0.725092 2.109487 17 6 0 -2.327976 2.491301 2.151497 18 6 0 -3.387713 1.819117 2.746210 19 1 0 -3.920601 -0.546992 0.384592 20 1 0 -1.008693 2.593790 0.471487 21 1 0 -4.787097 0.202563 2.570497 22 1 0 -1.880888 3.345198 2.644989 23 1 0 -3.768961 2.149465 3.704486 24 1 0 3.188969 0.428568 -2.656926 25 1 0 3.782883 0.763413 -1.051567 26 6 0 2.939853 -2.205012 -2.541371 27 6 0 3.916647 -1.351659 -1.719939 28 1 0 1.984730 -0.820256 4.518649 29 1 0 3.728456 0.020930 0.729135 30 1 0 -0.433654 -0.964915 1.004239 31 1 0 3.150841 -3.270033 -2.443839 32 1 0 3.058282 -1.947653 -3.595968 33 1 0 4.034703 -1.780625 -0.720524 34 1 0 1.110128 -2.609869 -1.394007 35 1 0 0.807640 -1.819469 -2.919340 36 1 0 3.945866 -0.215315 3.128164 37 1 0 -0.209328 -1.193676 3.422062 38 1 0 4.903856 -1.332935 -2.184220 39 8 0 -1.221925 1.647910 -2.260974 40 1 0 -1.904106 2.289202 -2.472257 41 8 0 -2.835472 -0.534578 -2.033172 42 1 0 -2.558402 -1.189724 -2.677471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846746 0.000000 3 C 2.836586 1.397665 0.000000 4 C 2.835076 1.397820 2.389930 0.000000 5 C 4.136784 2.428027 1.387572 2.765118 0.000000 6 C 4.135024 2.426805 2.762743 1.387659 2.390798 7 C 4.660834 2.814107 2.406129 2.407243 1.386275 8 O 1.789558 2.634530 3.994934 2.728268 5.027571 9 Si 3.170458 3.913869 5.246936 3.724556 6.165493 10 H 1.404249 2.747491 3.606723 3.620452 4.870523 11 C 1.858574 3.108140 3.992049 3.843144 5.203731 12 C 1.892881 2.861175 2.975694 4.208995 4.337446 13 C 4.288039 4.275575 5.482263 3.618063 6.042801 14 C 5.356056 5.145452 6.352605 4.184394 6.725350 15 C 4.543213 4.279537 5.238684 3.751379 5.678990 16 C 6.400413 5.879388 6.922672 4.781630 7.047188 17 C 5.736076 5.137930 5.915671 4.408596 6.055864 18 C 6.563334 5.876165 6.726161 4.881384 6.736451 19 H 5.595490 5.547429 6.836219 4.583453 7.270268 20 H 4.112514 4.017371 4.856741 3.848724 5.437382 21 H 7.286234 6.716317 7.753954 5.521770 7.789174 22 H 6.220196 5.524546 6.087139 4.934540 6.122997 23 H 7.538233 6.709271 7.437382 5.673059 7.280783 24 H 2.392140 3.769015 4.021123 5.049645 5.389590 25 H 2.556206 3.008443 2.716972 4.394305 3.972695 26 C 2.803760 3.885520 4.309201 4.877936 5.520332 27 C 2.752928 3.430047 3.384431 4.678062 4.591027 28 H 5.743493 3.896759 3.388692 3.390038 2.147330 29 H 2.984452 2.160205 1.078053 3.381254 2.116220 30 H 2.960022 2.147060 3.372939 1.077321 3.842279 31 H 3.679888 4.469893 4.819846 5.312767 5.875402 32 H 3.360989 4.737240 5.182736 5.767632 6.457862 33 H 3.032448 3.087795 2.798758 4.243650 3.815783 34 H 2.377670 3.029936 3.981452 3.430095 4.997385 35 H 2.422908 3.919119 4.939657 4.503850 6.165341 36 H 4.974624 3.400994 2.138349 3.847546 1.082503 37 H 4.971231 3.398971 3.845266 2.136482 3.376998 38 H 3.756825 4.434623 4.184630 5.717814 5.306188 39 O 3.459758 4.576784 5.724249 4.780533 6.786223 40 H 4.409897 5.445615 6.570105 5.555758 7.575505 41 O 4.375785 5.205128 6.591963 4.854748 7.479361 42 H 4.376735 5.398012 6.774683 5.175267 7.739633 6 7 8 9 10 6 C 0.000000 7 C 1.385744 0.000000 8 O 4.092720 5.074631 0.000000 9 Si 4.933215 6.040748 1.606227 0.000000 10 H 4.879302 5.404075 2.175556 2.879492 0.000000 11 C 5.090786 5.672595 2.493095 3.959739 2.972578 12 C 5.260489 5.321441 3.659960 4.937921 2.358467 13 C 4.418685 5.593968 2.898385 1.859433 3.999881 14 C 4.728407 6.022029 3.811741 2.855864 5.279651 15 C 4.341557 5.289588 3.619561 2.828550 4.041611 16 C 4.957053 6.164140 5.014063 4.152182 6.311254 17 C 4.591096 5.451334 4.869592 4.133415 5.316180 18 C 4.891874 5.892194 5.453349 4.659705 6.326942 19 H 5.206601 6.564279 3.896739 2.980615 5.655029 20 H 4.556214 5.308792 3.554110 2.938379 3.371132 21 H 5.568321 6.790812 5.832778 5.001957 7.293164 22 H 4.974715 5.597162 5.607928 4.972565 5.705653 23 H 5.462492 6.344025 6.495568 5.742413 7.315944 24 H 6.194685 6.345006 3.949841 5.025358 2.385654 25 H 5.263609 5.101619 4.301922 5.461563 2.724539 26 C 5.975756 6.258380 3.944438 5.403535 3.820709 27 C 5.613858 5.587039 4.366356 5.844567 3.666730 28 H 2.147814 1.082663 6.099783 6.988715 6.460589 29 H 3.840115 3.365755 4.486634 5.774991 3.640183 30 H 2.130020 3.375064 2.173221 2.949208 3.642377 31 H 6.287437 6.542135 4.632082 6.128571 4.822575 32 H 6.936812 7.243775 4.433287 5.719916 4.063727 33 H 4.974477 4.807290 4.558756 6.112186 4.138478 34 H 4.570944 5.253220 2.558057 4.061887 3.645472 35 H 5.822220 6.548379 2.498184 3.656572 3.150554 36 H 3.376366 2.146183 6.030224 7.182005 5.652431 37 H 1.082623 2.146497 4.592843 5.203778 5.663827 38 H 6.584014 6.418092 5.399866 6.830380 4.488687 39 O 6.009644 6.914466 2.601725 1.646609 2.516952 40 H 6.712644 7.642974 3.487801 2.254206 3.396027 41 O 6.003236 7.233349 2.671644 1.640755 4.283267 42 H 6.385723 7.579312 2.806815 2.246150 4.434090 11 12 13 14 15 11 C 0.000000 12 C 2.612069 0.000000 13 C 5.385114 6.047729 0.000000 14 C 6.200642 7.189536 1.396912 0.000000 15 C 5.994528 6.066600 1.398050 2.397217 0.000000 16 C 7.376964 8.164855 2.424648 1.389075 2.771254 17 C 7.204389 7.193328 2.426466 2.774875 1.387519 18 C 7.820136 8.166722 2.802146 2.405165 2.402372 19 H 6.121718 7.480943 2.147069 1.083859 3.381570 20 H 5.741273 5.416255 2.152403 3.384742 1.085464 21 H 8.113197 9.084034 3.403494 2.146882 3.854241 22 H 7.828986 7.476450 3.404757 3.857719 2.145382 23 H 8.819732 9.085180 3.885093 3.387390 3.384243 24 H 2.904939 1.097809 6.330682 7.538919 6.387854 25 H 3.634438 1.089293 6.325542 7.517416 6.101496 26 C 1.527703 2.414935 6.815575 7.684798 7.286919 27 C 2.486513 1.517744 7.015602 8.001738 7.198354 28 H 6.714200 6.346845 6.363490 6.650666 5.990086 29 H 4.059585 2.418125 6.218369 7.203195 5.936070 30 H 3.773631 4.647259 2.852289 3.290933 3.341535 31 H 2.175141 3.381807 7.489840 8.223443 8.045090 32 H 2.153396 2.775234 7.293896 8.227464 7.780486 33 H 2.871234 2.161745 7.065627 7.949316 7.212375 34 H 1.091150 3.400146 5.278276 5.883624 5.994636 35 H 1.088319 3.316157 5.309916 6.100951 6.072530 36 H 5.996133 4.825737 7.060851 7.764227 6.599010 37 H 5.820910 6.255983 4.406268 4.395588 4.418043 38 H 3.432944 2.194067 8.039893 9.063669 8.167172 39 O 4.467536 4.809010 2.871499 4.088407 3.271470 40 H 5.404493 5.702443 3.082733 4.198029 3.404441 41 O 4.554485 6.131027 2.779761 3.096667 4.060794 42 H 4.172826 6.029522 3.651765 3.964009 4.906809 16 17 18 19 20 16 C 0.000000 17 C 2.403839 0.000000 18 C 1.388382 1.388726 0.000000 19 H 2.143563 3.858709 3.385215 0.000000 20 H 3.856664 2.138561 3.381452 4.283838 0.000000 21 H 1.082989 3.385434 2.145320 2.467960 4.939651 22 H 3.386204 1.082849 2.147019 4.941555 2.459563 23 H 2.146770 2.145942 1.082946 4.279669 4.274200 24 H 8.595736 7.603451 8.624399 7.794135 5.665291 25 H 8.361577 7.112511 8.182608 7.945023 5.350624 26 C 8.820274 8.475163 9.175523 7.640427 6.906289 27 C 8.999358 8.291663 9.129841 8.154692 6.680411 28 H 6.596132 5.930367 6.242674 7.213739 6.082418 29 H 7.841160 6.693744 7.611960 7.677846 5.396904 30 H 4.061915 4.104886 4.417212 3.566150 3.644019 31 H 9.339718 9.183002 9.776951 8.088280 7.757917 32 H 9.429998 9.041539 9.796052 8.155460 7.328654 33 H 8.841487 8.184225 8.948109 8.125885 6.781758 34 H 7.005925 7.100218 7.549032 5.720761 5.920096 35 H 7.380773 7.357188 7.933395 5.906897 5.854368 36 H 8.024597 6.902227 7.620118 8.337776 6.284637 37 H 4.411070 4.436447 4.431234 4.839212 4.867215 38 H 10.060070 9.258651 10.148630 9.224291 7.578271 39 O 5.238222 4.626506 5.458190 4.370294 2.899396 40 H 5.259044 4.647538 5.445591 4.502425 3.091952 41 O 4.473098 5.188926 5.356057 2.650141 4.404217 42 H 5.342334 6.076346 6.257571 3.412466 5.160670 21 22 23 24 25 21 H 0.000000 22 H 4.281094 0.000000 23 H 2.472441 2.473284 0.000000 24 H 9.539112 7.894332 9.583415 0.000000 25 H 9.320862 7.239368 9.031696 1.744142 0.000000 26 C 9.572532 8.996817 10.147926 2.647859 3.426626 27 C 9.827442 8.644332 10.037471 2.139315 2.222193 28 H 7.120330 5.983695 6.525876 7.382319 6.063717 29 H 8.714256 6.796028 8.342340 3.452916 1.930063 30 H 4.771649 4.833593 5.302355 5.335665 4.999264 31 H 10.010662 9.745551 10.726441 3.704931 4.313535 32 H 10.207776 9.558201 10.802511 2.558379 3.787994 33 H 9.622267 8.520268 9.794054 3.057034 2.577815 34 H 7.642272 7.792464 8.511839 3.892126 4.317397 35 H 8.094937 8.053802 8.976234 3.285309 4.360266 36 H 8.760723 6.845566 8.089678 5.869816 4.295884 37 H 4.861133 4.898912 4.891558 7.150818 6.307243 38 H 10.903195 9.551908 11.046345 2.503434 2.633279 39 O 6.175969 5.232924 6.505818 4.593425 5.224280 40 H 6.172120 5.225119 6.453632 5.425447 6.057082 41 O 5.054304 6.152162 6.402829 6.132749 6.815494 42 H 5.869132 7.025178 7.303767 5.970893 6.831560 26 27 28 29 30 26 C 0.000000 27 C 1.535281 0.000000 28 H 7.257665 6.552456 0.000000 29 H 4.033972 2.813785 4.255419 0.000000 30 H 5.048737 5.147411 4.268558 4.286109 0.000000 31 H 1.090091 2.188755 7.472447 4.607803 5.481918 32 H 1.091986 2.147436 8.262599 4.799059 5.858438 33 H 2.166630 1.093975 5.707332 2.332574 4.858642 34 H 2.197328 3.092875 6.239162 4.276036 3.292525 35 H 2.199508 3.365016 7.596555 5.022908 4.203040 36 H 6.092174 4.979582 2.479003 2.420417 4.924749 37 H 6.819288 6.594605 2.481096 4.922730 2.438959 38 H 2.178390 1.091095 7.328887 3.420841 6.228220 39 O 5.678383 5.974534 7.895427 6.007836 4.255566 40 H 6.608077 6.906737 8.582805 6.864381 4.983726 41 O 6.033489 6.808586 8.138939 7.143115 3.896125 42 H 5.592865 6.547469 8.518257 7.252257 4.256769 31 32 33 34 35 31 H 0.000000 32 H 1.756319 0.000000 33 H 2.443228 3.041295 0.000000 34 H 2.387986 3.013713 3.113578 0.000000 35 H 2.796575 2.353645 3.905155 1.744383 0.000000 36 H 6.403951 7.000196 4.155778 5.850242 6.999577 37 H 7.071831 7.778078 5.959642 5.190481 6.452846 38 H 2.625416 2.403550 1.760187 4.080119 4.190000 39 O 6.583365 5.747213 6.462196 4.931408 4.071277 40 H 7.513881 6.621100 7.409556 5.852275 4.943139 41 O 6.594491 6.259029 7.104575 4.503679 3.963395 42 H 6.080932 5.741536 6.902741 4.137898 3.432975 36 37 38 39 40 36 H 0.000000 37 H 4.278926 0.000000 38 H 5.512553 7.589101 0.000000 39 O 7.695484 6.434040 6.812967 0.000000 40 H 8.476998 7.053064 7.716942 0.959827 0.000000 41 O 8.528064 6.090208 7.781863 2.723726 3.005657 42 H 8.772706 6.536243 7.479913 3.164145 3.545863 41 42 41 O 0.000000 42 H 0.959742 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3778721 0.2108386 0.1546738 Leave Link 202 at Sat Mar 3 17:18:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.7571674994 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031795615 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.7539879379 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 389.521 Ang**2 GePol: Cavity volume = 489.790 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152149093 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.7387730286 Hartrees. Leave Link 301 at Sat Mar 3 17:18:28 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96408. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.19D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 17:18:31 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:18:32 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000010 0.000008 0.000035 Rot= 1.000000 0.000075 -0.000041 0.000009 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46088637465 Leave Link 401 at Sat Mar 3 17:18:40 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2366 677. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-12 for 2714 1463. E= -1479.00456555166 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00456555166 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.73D-04 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00462169953 Delta-E= -0.000056147864 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00462169953 IErMin= 2 ErrMin= 6.80D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.37D-04 DE=-5.61D-05 OVMax= 4.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.12D+00 E= -1479.00462530774 Delta-E= -0.000003608217 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00462530774 IErMin= 3 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.118D-01 0.100D+01 Coeff: -0.163D-01 0.118D-01 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=4.72D-05 DE=-3.61D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 1.00D+00 1.13D+00 1.08D+00 E= -1479.00462546012 Delta-E= -0.000000152371 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00462546012 IErMin= 4 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 9.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.117D+00 0.559D+00 0.555D+00 Coeff: 0.248D-02-0.117D+00 0.559D+00 0.555D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=2.80D-05 DE=-1.52D-07 OVMax= 4.99D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.14D+00 1.17D+00 6.73D-01 E= -1479.00462553471 Delta-E= -0.000000074591 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00462553471 IErMin= 5 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.470D-01 0.101D+00 0.204D+00 0.740D+00 Coeff: 0.269D-02-0.470D-01 0.101D+00 0.204D+00 0.740D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=8.45D-06 DE=-7.46D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.24D-01 7.99D-01 E= -1479.00462553799 Delta-E= -0.000000003282 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00462553799 IErMin= 6 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-03-0.661D-02-0.850D-02 0.257D-01 0.242D+00 0.747D+00 Coeff: 0.700D-03-0.661D-02-0.850D-02 0.257D-01 0.242D+00 0.747D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=3.08D-06 DE=-3.28D-09 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.30D-01 8.74D-01 CP: 9.46D-01 E= -1479.00462553819 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00462553819 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.385D-02-0.189D-01-0.169D-01 0.952D-02 0.338D+00 Coeff-Com: 0.685D+00 Coeff: -0.586D-04 0.385D-02-0.189D-01-0.169D-01 0.952D-02 0.338D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=5.93D-07 DE=-2.00D-10 OVMax= 1.29D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00462554 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473734914162D+03 PE=-7.572925038873D+03 EE= 2.573446726144D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Sat Mar 3 17:32:50 2018, MaxMem= 3087007744 cpu: 10144.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:32:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48067601D+02 Leave Link 801 at Sat Mar 3 17:32:50 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:32:50 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:32:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:32:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:32:51 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44586 LenP2D= 96408. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 17:33:13 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:33:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:37:57 2018, MaxMem= 3087007744 cpu: 3408.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49129057D-01-1.59281793D-01 1.15847383D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027635 -0.000023355 -0.000105416 2 6 -0.000024529 0.000007334 -0.000023699 3 6 -0.000064987 0.000219360 -0.000024222 4 6 0.000049524 -0.000201074 -0.000092498 5 6 -0.000088948 0.000214713 0.000010052 6 6 0.000033006 -0.000212771 -0.000068179 7 6 -0.000009672 0.000001728 -0.000065594 8 8 -0.000009620 -0.000032464 -0.000063289 9 14 -0.000020020 -0.000031961 0.000043871 10 1 -0.000001300 -0.000001202 -0.000005625 11 6 0.000018756 -0.000037624 0.000009036 12 6 -0.000013098 -0.000004320 -0.000041604 13 6 0.000035145 -0.000004212 0.000044503 14 6 -0.000043606 0.000096716 -0.000016779 15 6 0.000126177 -0.000076552 0.000065105 16 6 -0.000053631 0.000136029 -0.000014349 17 6 0.000115185 -0.000037615 0.000068064 18 6 0.000035331 0.000065489 0.000002477 19 1 -0.000004806 0.000018223 -0.000001520 20 1 0.000009316 -0.000017829 0.000011074 21 1 -0.000003235 0.000022646 -0.000007026 22 1 0.000011190 -0.000013041 0.000005810 23 1 0.000001775 0.000008230 0.000001836 24 1 -0.000000723 -0.000004236 -0.000009489 25 1 0.000000056 0.000006067 -0.000004850 26 6 0.000036521 -0.000066273 0.000098570 27 6 0.000007367 0.000006695 0.000066961 28 1 -0.000000356 -0.000000018 -0.000004460 29 1 -0.000033986 0.000026741 0.000013552 30 1 0.000017563 -0.000028865 -0.000010155 31 1 0.000001760 -0.000005472 0.000015451 32 1 0.000006941 -0.000011391 0.000006031 33 1 -0.000001344 0.000004641 0.000009880 34 1 -0.000002168 -0.000001397 -0.000000248 35 1 0.000007506 -0.000004244 -0.000000695 36 1 -0.000026775 0.000028684 -0.000000698 37 1 0.000023800 -0.000030183 -0.000018369 38 1 0.000001052 -0.000000341 0.000007487 39 8 -0.000048800 -0.000011199 0.000008042 40 1 0.000003338 -0.000003608 0.000008457 41 8 -0.000055408 -0.000006204 0.000077351 42 1 -0.000006660 0.000004156 0.000005154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219360 RMS 0.000054071 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:37:58 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 300 Point Number: 182 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446494 -0.266540 -1.172696 2 6 1.619047 -0.439282 0.657838 3 6 2.848054 -0.241353 1.293316 4 6 0.528695 -0.794014 1.457336 5 6 2.979778 -0.378308 2.667815 6 6 0.658907 -0.928223 2.832338 7 6 1.883805 -0.718604 3.445504 8 8 -0.325495 -0.510682 -1.118227 9 14 -1.656973 0.362955 -1.327730 10 1 1.129936 1.029006 -1.612319 11 6 1.515736 -1.878638 -2.095000 12 6 3.258496 0.013788 -1.642871 13 6 -2.400465 0.964704 0.266827 14 6 -3.467595 0.303946 0.880012 15 6 -1.841311 2.064599 0.924187 16 6 -3.958063 0.725092 2.109487 17 6 -2.327976 2.491301 2.151497 18 6 -3.387713 1.819117 2.746210 19 1 -3.920601 -0.546992 0.384592 20 1 -1.008693 2.593790 0.471487 21 1 -4.787097 0.202563 2.570497 22 1 -1.880888 3.345198 2.644989 23 1 -3.768961 2.149465 3.704486 24 1 3.188969 0.428568 -2.656926 25 1 3.782883 0.763413 -1.051567 26 6 2.939853 -2.205012 -2.541371 27 6 3.916647 -1.351659 -1.719939 28 1 1.984730 -0.820256 4.518649 29 1 3.728456 0.020930 0.729135 30 1 -0.433654 -0.964915 1.004239 31 1 3.150841 -3.270033 -2.443839 32 1 3.058282 -1.947653 -3.595968 33 1 4.034703 -1.780625 -0.720524 34 1 1.110128 -2.609869 -1.394007 35 1 0.807640 -1.819469 -2.919340 36 1 3.945866 -0.215315 3.128164 37 1 -0.209328 -1.193676 3.422062 38 1 4.903856 -1.332935 -2.184220 39 8 -1.221925 1.647910 -2.260974 40 1 -1.904106 2.289202 -2.472257 41 8 -2.835472 -0.534578 -2.033172 42 1 -2.558402 -1.189724 -2.677471 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 20.28538 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. Point Number183 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:37:58 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446240 -0.266759 -1.173779 2 6 0 1.618677 -0.439024 0.656736 3 6 0 2.846363 -0.235662 1.292972 4 6 0 0.529500 -0.799329 1.455334 5 6 0 2.977891 -0.372640 2.667491 6 6 0 0.659557 -0.933797 2.830317 7 6 0 1.883095 -0.718609 3.444322 8 8 0 -0.325658 -0.511329 -1.119485 9 14 0 -1.657216 0.362615 -1.327248 10 1 0 1.129362 1.028529 -1.614014 11 6 0 1.516220 -1.879569 -2.094690 12 6 0 3.258148 0.013746 -1.643967 13 6 0 -2.399459 0.964557 0.267825 14 6 0 -3.468892 0.306399 0.879781 15 6 0 -1.837996 2.062732 0.926117 16 6 0 -3.959445 0.728460 2.108912 17 6 0 -2.324728 2.490338 2.153078 18 6 0 -3.386864 1.820796 2.746515 19 1 0 -3.923681 -0.543126 0.383586 20 1 0 -1.003570 2.589928 0.474399 21 1 0 -4.790328 0.207997 2.568934 22 1 0 -1.875888 3.342902 2.647280 23 1 0 -3.768231 2.151897 3.704485 24 1 0 3.188638 0.426616 -2.658812 25 1 0 3.782088 0.764727 -1.054006 26 6 0 2.940917 -2.206707 -2.538817 27 6 0 3.916848 -1.351552 -1.718161 28 1 0 1.983854 -0.820371 4.517472 29 1 0 3.725814 0.030923 0.729353 30 1 0 -0.431756 -0.974412 1.001398 31 1 0 3.151889 -3.271502 -2.438837 32 1 0 3.060482 -1.951543 -3.593814 33 1 0 4.034358 -1.778527 -0.717821 34 1 0 1.109300 -2.610170 -1.393823 35 1 0 0.809335 -1.820688 -2.920101 36 1 0 3.942883 -0.205249 3.128523 37 1 0 -0.207731 -1.203807 3.419404 38 1 0 4.904374 -1.333339 -2.181782 39 8 0 -1.222794 1.647595 -2.260773 40 1 0 -1.904773 2.289714 -2.470197 41 8 0 -2.836575 -0.534643 -2.031614 42 1 0 -2.560281 -1.189311 -2.676729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846672 0.000000 3 C 2.836578 1.397628 0.000000 4 C 2.834833 1.397815 2.389965 0.000000 5 C 4.136729 2.427963 1.387575 2.765141 0.000000 6 C 4.134804 2.426761 2.762778 1.387651 2.390833 7 C 4.660673 2.814023 2.406123 2.407241 1.386268 8 O 1.789520 2.634507 3.994703 2.728357 5.027311 9 Si 3.170347 3.912837 5.244589 3.724863 6.163015 10 H 1.404275 2.747625 3.605113 3.622402 4.869458 11 C 1.858529 3.107413 3.993491 3.839689 5.204392 12 C 1.892821 2.861136 2.976136 4.208595 4.337800 13 C 4.287628 4.273957 5.478147 3.619430 6.038409 14 C 5.357625 5.146724 6.351929 4.188203 6.724434 15 C 4.541178 4.275505 5.230719 3.751867 5.670643 16 C 6.402183 5.881096 6.922016 4.786641 7.046351 17 C 5.734959 5.135236 5.908556 4.410824 6.048060 18 C 6.563954 5.876173 6.722717 4.885705 6.732571 19 H 5.598018 5.550061 6.837763 4.587495 7.271656 20 H 4.108371 4.010483 4.845204 3.847025 5.425725 21 H 7.288901 6.719412 7.755254 5.527693 7.790512 22 H 6.218253 5.520617 6.077822 4.936062 6.112678 23 H 7.539102 6.709726 7.434290 5.677931 7.277279 24 H 2.392079 3.769213 4.021488 5.049768 5.390059 25 H 2.556266 3.009319 2.717475 4.395724 3.973648 26 C 2.803710 3.883887 4.310054 4.873283 5.520038 27 C 2.752641 3.428474 3.384978 4.674414 4.590627 28 H 5.743332 3.896674 3.388688 3.390026 2.147324 29 H 2.984458 2.160127 1.078040 3.381241 2.116278 30 H 2.959567 2.147023 3.372956 1.077370 3.842355 31 H 3.679415 4.467240 4.820380 5.305952 5.874373 32 H 3.361673 4.736421 5.183703 5.764318 6.457840 33 H 3.031781 3.085317 2.799116 4.238567 3.814836 34 H 2.377714 3.029543 3.984287 3.425348 4.999245 35 H 2.422805 3.918902 4.940828 4.501768 6.166091 36 H 4.974618 3.400929 2.138347 3.847555 1.082488 37 H 4.971017 3.398970 3.845322 2.136512 3.377040 38 H 3.756642 4.433146 4.185000 5.714306 5.305632 39 O 3.459776 4.576002 5.721346 4.781990 6.783428 40 H 4.409709 5.444118 6.565993 5.556768 7.571286 41 O 4.376088 5.204387 6.590755 4.853796 7.477690 42 H 4.377462 5.398019 6.774937 5.174242 7.739444 6 7 8 9 10 6 C 0.000000 7 C 1.385769 0.000000 8 O 4.092684 5.074435 0.000000 9 Si 4.932896 6.039100 1.606235 0.000000 10 H 4.880934 5.404384 2.175500 2.879356 0.000000 11 C 5.087638 5.671251 2.493115 3.960688 2.972834 12 C 5.260203 5.321447 3.659843 4.937897 2.358477 13 C 4.419014 5.591373 2.898882 1.859440 3.999748 14 C 4.731466 6.022565 3.813878 2.855925 5.280571 15 C 4.340845 5.284292 3.619039 2.828557 4.040675 16 C 4.961724 6.165436 5.016377 4.152264 6.312383 17 C 4.592309 5.447057 4.869903 4.133454 5.315882 18 C 4.895746 5.891349 5.454883 4.659777 6.327575 19 H 5.210104 6.566395 3.899488 2.980634 5.656301 20 H 4.553348 5.300915 3.552158 2.938385 3.368803 21 H 5.574340 6.794077 5.835679 5.002053 7.294728 22 H 4.975152 5.591163 5.607747 4.972605 5.704952 23 H 5.467264 6.343893 6.497289 5.742495 7.316748 24 H 6.194959 6.345410 3.949625 5.025879 2.386319 25 H 5.265278 5.103079 4.301881 5.460987 2.723996 26 C 5.970972 6.255508 3.944531 5.404826 3.821485 27 C 5.610091 5.584622 4.366147 5.844773 3.666839 28 H 2.147818 1.082663 6.099561 6.986959 6.460937 29 H 3.840140 3.365779 4.486275 5.772057 3.637053 30 H 2.130155 3.375182 2.173441 2.951607 3.645441 31 H 6.280173 6.537481 4.631693 6.129431 4.822988 32 H 6.933233 7.241666 4.434237 5.722702 4.065668 33 H 4.969118 4.803622 4.558164 6.111456 4.137840 34 H 4.566822 5.252086 2.557244 4.061464 3.645410 35 H 5.820337 6.547780 2.498970 3.658943 3.150606 36 H 3.376380 2.146158 6.029901 7.178961 5.650643 37 H 1.082643 2.146530 4.592923 5.204362 5.666254 38 H 6.580216 6.415533 5.399760 6.830882 4.489042 39 O 6.010494 6.913291 2.601604 1.646623 2.516780 40 H 6.712843 7.640647 3.487674 2.254180 3.395528 41 O 6.001720 7.231529 2.671560 1.640760 4.283288 42 H 6.384372 7.578418 2.806815 2.246130 4.434145 11 12 13 14 15 11 C 0.000000 12 C 2.611916 0.000000 13 C 5.385450 6.047107 0.000000 14 C 6.203006 7.190829 1.396907 0.000000 15 C 5.993145 6.064187 1.398062 2.397222 0.000000 16 C 7.379363 8.166307 2.424645 1.389079 2.771251 17 C 7.203645 7.191631 2.426473 2.774884 1.387511 18 C 7.821139 8.166881 2.802146 2.405166 2.402369 19 H 6.125394 7.483298 2.147036 1.083852 3.381556 20 H 5.738115 5.411694 2.152443 3.384767 1.085473 21 H 8.116642 9.086487 3.403490 2.146885 3.854238 22 H 7.827316 7.473714 3.404770 3.857728 2.145384 23 H 8.820916 9.085572 3.885092 3.387391 3.384240 24 H 2.904084 1.097818 6.330988 7.540478 6.387147 25 H 3.634485 1.089284 6.324451 7.518398 6.098446 26 C 1.527753 2.414913 6.815700 7.686883 7.285046 27 C 2.486682 1.517705 7.014572 8.002954 7.194982 28 H 6.712770 6.346882 6.360731 6.650929 5.984702 29 H 4.062943 2.419019 6.213183 7.201550 5.926462 30 H 3.768247 4.646483 2.858248 3.298403 3.347749 31 H 2.175161 3.381710 7.489170 8.224922 8.042134 32 H 2.153438 2.775489 7.295673 8.230679 7.780698 33 H 2.871758 2.161594 7.063285 7.949717 7.207103 34 H 1.091135 3.400743 5.277417 5.885193 5.992052 35 H 1.088328 3.315171 5.311950 6.104657 6.073114 36 H 5.997833 4.826332 7.055306 7.762284 6.588846 37 H 5.816691 6.255595 4.408845 4.400634 4.420918 38 H 3.433007 2.194070 8.039084 9.064960 8.164061 39 O 4.468856 4.809237 2.871391 4.087400 3.272168 40 H 5.406211 5.702495 3.081805 4.195516 3.404545 41 O 4.556274 6.131611 2.779585 3.095706 4.060997 42 H 4.175295 6.030594 3.651768 3.963772 4.906932 16 17 18 19 20 16 C 0.000000 17 C 2.403843 0.000000 18 C 1.388375 1.388736 0.000000 19 H 2.143587 3.858712 3.385223 0.000000 20 H 3.856669 2.138537 3.381444 4.283844 0.000000 21 H 1.082990 3.385439 2.145313 2.467997 4.939657 22 H 3.386201 1.082848 2.147022 4.941557 2.459536 23 H 2.146762 2.145951 1.082947 4.279683 4.274187 24 H 8.597523 7.603317 8.625458 7.796259 5.663174 25 H 8.362817 7.110297 8.182489 7.947076 5.345082 26 C 8.822222 8.473673 9.175856 7.643994 6.902620 27 C 9.000496 8.288780 9.129148 8.157499 6.674810 28 H 6.597185 5.925794 6.241528 7.215598 6.074642 29 H 7.839193 6.684667 7.606759 7.678793 5.383362 30 H 4.070743 4.112687 4.426204 3.572287 3.648179 31 H 9.340920 9.180294 9.776230 8.091588 7.753137 32 H 9.433074 9.041988 9.797887 8.159772 7.327471 33 H 8.841735 8.179439 8.946020 8.128326 6.773883 34 H 7.007695 7.098467 7.549262 5.723875 5.915698 35 H 7.384470 7.358290 7.935933 5.911679 5.853443 36 H 8.022357 6.892070 7.614197 8.338566 6.270948 37 H 4.418869 4.442067 4.439357 4.843653 4.868145 38 H 10.061231 9.255886 10.147971 9.227139 7.573052 39 O 5.237195 4.626722 5.457667 4.368831 2.901244 40 H 5.256180 4.646642 5.443396 4.499450 3.094017 41 O 4.472161 5.188848 5.355505 2.648596 4.404878 42 H 5.342085 6.076375 6.257440 3.412028 5.160969 21 22 23 24 25 21 H 0.000000 22 H 4.281090 0.000000 23 H 2.472429 2.473285 0.000000 24 H 9.541542 7.893590 9.584683 0.000000 25 H 9.323195 7.235965 9.031876 1.744106 0.000000 26 C 9.575598 8.994186 10.148345 2.647670 3.426610 27 C 9.829868 8.640067 10.036915 2.139391 2.222139 28 H 7.123475 5.977297 6.525474 7.382787 6.065274 29 H 8.714362 6.784299 8.337304 3.453230 1.929250 30 H 4.780420 4.840831 5.311548 5.335473 5.000577 31 H 10.013166 9.741533 10.725750 3.704837 4.313473 32 H 10.211675 9.557727 10.804383 2.558572 3.788069 33 H 9.624142 8.513750 9.792109 3.057016 2.577751 34 H 7.645334 7.789796 8.512363 3.891774 4.318472 35 H 8.099463 8.054118 8.978902 3.283250 4.359352 36 H 8.760873 6.832208 8.083882 5.870382 4.296541 37 H 4.869978 4.904232 4.900936 7.151105 6.309134 38 H 10.905607 9.547723 11.045772 2.503747 2.633114 39 O 6.174610 5.233505 6.505218 4.594558 5.223465 40 H 6.168696 5.224807 6.451214 5.426744 6.055706 41 O 5.053088 6.152262 6.402211 6.133563 6.815481 42 H 5.868778 7.025270 7.303608 5.971735 6.832067 26 27 28 29 30 26 C 0.000000 27 C 1.535320 0.000000 28 H 7.254593 6.549942 0.000000 29 H 4.037820 2.817456 4.255464 0.000000 30 H 5.042480 5.142820 4.268686 4.286035 0.000000 31 H 1.090088 2.188777 7.467435 4.612248 5.473057 32 H 1.091982 2.147423 8.260245 4.802355 5.853758 33 H 2.166790 1.093982 5.703588 2.337439 4.852678 34 H 2.197411 3.093806 6.237920 4.281285 3.284455 35 H 2.199553 3.364727 7.595896 5.025220 4.199363 36 H 6.093318 4.980466 2.478981 2.420519 4.924809 37 H 6.813237 6.590035 2.481093 4.922774 2.439173 38 H 2.178396 1.091093 7.326157 3.424167 6.223805 39 O 5.680621 5.975386 7.894179 6.003600 4.259392 40 H 6.610842 6.907651 8.580301 6.858774 4.987611 41 O 6.035932 6.809869 8.136874 7.141972 3.895602 42 H 5.596186 6.549685 8.517149 7.252956 4.255046 31 32 33 34 35 31 H 0.000000 32 H 1.756309 0.000000 33 H 2.443281 3.041333 0.000000 34 H 2.387799 3.013446 3.115216 0.000000 35 H 2.797148 2.353439 3.905457 1.744358 0.000000 36 H 6.404926 7.001285 4.156673 5.853585 7.001045 37 H 7.062676 7.773387 5.953339 5.184552 6.450139 38 H 2.625596 2.403321 1.760200 4.080902 4.189507 39 O 6.585368 5.751282 6.461939 4.931412 4.073482 40 H 7.516511 6.626050 7.409094 5.852528 4.946130 41 O 6.596812 6.262856 7.105140 4.503834 3.966861 42 H 6.084489 5.745870 6.904619 4.138903 3.436885 36 37 38 39 40 36 H 0.000000 37 H 4.278940 0.000000 38 H 5.513292 7.584436 0.000000 39 O 7.691669 6.436246 6.814279 0.000000 40 H 8.471458 7.054930 7.718431 0.959828 0.000000 41 O 8.526229 6.088694 7.783493 2.723778 3.006261 42 H 8.772713 6.534335 7.482433 3.163847 3.546260 41 42 41 O 0.000000 42 H 0.959740 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3779529 0.2108352 0.1547110 Leave Link 202 at Sat Mar 3 17:37:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.8088625612 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031806678 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.8056818933 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 389.523 Ang**2 GePol: Cavity volume = 489.765 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152188019 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.7904630915 Hartrees. Leave Link 301 at Sat Mar 3 17:37:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96407. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 17:38:01 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:38:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000011 0.000006 0.000036 Rot= 1.000000 0.000075 -0.000042 0.000011 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46091766154 Leave Link 401 at Sat Mar 3 17:38:10 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2048 286. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 4.98D-13 for 2740 1469. E= -1479.00458687624 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00458687624 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 4.11D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.60D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00464274171 Delta-E= -0.000055865474 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00464274171 IErMin= 2 ErrMin= 6.74D-05 ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=1.35D-04 DE=-5.59D-05 OVMax= 4.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.12D+00 E= -1479.00464633147 Delta-E= -0.000003589755 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00464633147 IErMin= 3 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.563D-02 0.101D+01 Coeff: -0.158D-01 0.563D-02 0.101D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=4.65D-05 DE=-3.59D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.35D-07 CP: 1.00D+00 1.13D+00 1.08D+00 E= -1479.00464648429 Delta-E= -0.000000152825 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00464648429 IErMin= 4 ErrMin= 7.07D-06 ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.116D+00 0.557D+00 0.557D+00 Coeff: 0.251D-02-0.116D+00 0.557D+00 0.557D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=2.77D-05 DE=-1.53D-07 OVMax= 4.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.14D+00 1.18D+00 6.79D-01 E= -1479.00464655450 Delta-E= -0.000000070213 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00464655450 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.467D-01 0.100D+00 0.207D+00 0.737D+00 Coeff: 0.268D-02-0.467D-01 0.100D+00 0.207D+00 0.737D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.24D-06 DE=-7.02D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.57D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.29D-01 7.98D-01 E= -1479.00464655779 Delta-E= -0.000000003285 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00464655779 IErMin= 6 ErrMin= 3.56D-07 ErrMax= 3.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-03-0.648D-02-0.882D-02 0.263D-01 0.240D+00 0.748D+00 Coeff: 0.694D-03-0.648D-02-0.882D-02 0.263D-01 0.240D+00 0.748D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=3.09D-06 DE=-3.29D-09 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.35D-01 8.74D-01 CP: 9.45D-01 E= -1479.00464655803 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00464655803 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-04 0.386D-02-0.189D-01-0.169D-01 0.926D-02 0.337D+00 Coeff-Com: 0.685D+00 Coeff: -0.608D-04 0.386D-02-0.189D-01-0.169D-01 0.926D-02 0.337D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.97D-09 MaxDP=6.09D-07 DE=-2.41D-10 OVMax= 1.21D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00464656 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0036 KE= 1.473734875246D+03 PE=-7.573029367979D+03 EE= 2.573499383083D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Sat Mar 3 17:52:21 2018, MaxMem= 3087007744 cpu: 10146.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 17:52:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48270301D+02 Leave Link 801 at Sat Mar 3 17:52:21 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 17:52:21 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 17:52:22 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 17:52:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 17:52:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44585 LenP2D= 96407. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 17:52:44 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 17:52:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 17:57:28 2018, MaxMem= 3087007744 cpu: 3407.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49303859D-01-1.58833766D-01 1.16813460D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027412 -0.000023617 -0.000106583 2 6 -0.000031349 0.000006259 -0.000023248 3 6 -0.000073989 0.000212286 -0.000019463 4 6 0.000040755 -0.000198687 -0.000096826 5 6 -0.000097990 0.000210482 0.000006397 6 6 0.000022880 -0.000211095 -0.000061672 7 6 -0.000019165 0.000001690 -0.000064895 8 8 -0.000009606 -0.000031523 -0.000064711 9 14 -0.000020570 -0.000031235 0.000042394 10 1 -0.000001159 -0.000001272 -0.000005787 11 6 0.000018468 -0.000037404 0.000008296 12 6 -0.000012719 -0.000006479 -0.000039976 13 6 0.000035353 -0.000004181 0.000044382 14 6 -0.000042174 0.000096159 -0.000016745 15 6 0.000127560 -0.000078330 0.000065382 16 6 -0.000050788 0.000135191 -0.000012880 17 6 0.000118531 -0.000040483 0.000069939 18 6 0.000039187 0.000062767 0.000004219 19 1 -0.000004694 0.000018478 -0.000001452 20 1 0.000009436 -0.000018072 0.000011048 21 1 -0.000003107 0.000022535 -0.000006768 22 1 0.000011486 -0.000013547 0.000005947 23 1 0.000002129 0.000007928 0.000002262 24 1 -0.000000630 -0.000003772 -0.000010355 25 1 0.000000781 0.000006994 -0.000003841 26 6 0.000035667 -0.000066294 0.000098140 27 6 0.000007080 0.000004920 0.000066970 28 1 -0.000000023 0.000000456 -0.000004704 29 1 -0.000024176 0.000031128 0.000007936 30 1 0.000027545 -0.000023782 -0.000006175 31 1 0.000001745 -0.000006188 0.000015362 32 1 0.000006941 -0.000011198 0.000005363 33 1 -0.000001392 0.000004137 0.000010674 34 1 -0.000002208 -0.000001580 -0.000000371 35 1 0.000007565 -0.000004190 -0.000000689 36 1 -0.000017450 0.000031299 0.000003087 37 1 0.000035921 -0.000023612 -0.000025491 38 1 0.000001002 -0.000000497 0.000007458 39 8 -0.000049750 -0.000010558 0.000007262 40 1 0.000003045 -0.000003330 0.000008427 41 8 -0.000056035 -0.000005950 0.000076606 42 1 -0.000006691 0.000004169 0.000005080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212286 RMS 0.000053811 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 17:57:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 300 Point Number: 183 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446240 -0.266759 -1.173779 2 6 1.618677 -0.439024 0.656736 3 6 2.846363 -0.235662 1.292972 4 6 0.529500 -0.799329 1.455334 5 6 2.977891 -0.372640 2.667491 6 6 0.659557 -0.933797 2.830317 7 6 1.883095 -0.718609 3.444322 8 8 -0.325658 -0.511329 -1.119485 9 14 -1.657216 0.362615 -1.327248 10 1 1.129362 1.028529 -1.614014 11 6 1.516220 -1.879569 -2.094690 12 6 3.258148 0.013746 -1.643967 13 6 -2.399459 0.964557 0.267825 14 6 -3.468892 0.306399 0.879781 15 6 -1.837996 2.062732 0.926117 16 6 -3.959445 0.728460 2.108912 17 6 -2.324728 2.490338 2.153078 18 6 -3.386864 1.820796 2.746515 19 1 -3.923681 -0.543126 0.383586 20 1 -1.003570 2.589928 0.474399 21 1 -4.790328 0.207997 2.568934 22 1 -1.875888 3.342902 2.647280 23 1 -3.768231 2.151897 3.704485 24 1 3.188638 0.426616 -2.658812 25 1 3.782088 0.764727 -1.054006 26 6 2.940917 -2.206707 -2.538817 27 6 3.916848 -1.351552 -1.718161 28 1 1.983854 -0.820371 4.517472 29 1 3.725814 0.030923 0.729353 30 1 -0.431756 -0.974412 1.001398 31 1 3.151889 -3.271502 -2.438837 32 1 3.060482 -1.951543 -3.593814 33 1 4.034358 -1.778527 -0.717821 34 1 1.109300 -2.610170 -1.393823 35 1 0.809335 -1.820688 -2.920101 36 1 3.942883 -0.205249 3.128523 37 1 -0.207731 -1.203807 3.419404 38 1 4.904374 -1.333339 -2.181782 39 8 -1.222794 1.647595 -2.260773 40 1 -1.904773 2.289714 -2.470197 41 8 -2.836575 -0.534643 -2.031614 42 1 -2.560281 -1.189311 -2.676729 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 20.39687 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. Point Number184 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 17:57:29 2018, MaxMem= 3087007744 cpu: 1.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445984 -0.266983 -1.174884 2 6 0 1.618276 -0.438768 0.655615 3 6 0 2.844623 -0.229996 1.292622 4 6 0 0.530281 -0.804536 1.453310 5 6 0 2.975936 -0.366986 2.667164 6 6 0 0.660161 -0.939248 2.828278 7 6 0 1.882313 -0.718596 3.443128 8 8 0 -0.325827 -0.511964 -1.120778 9 14 0 -1.657469 0.362279 -1.326783 10 1 0 1.128803 1.028038 -1.615762 11 6 0 1.516698 -1.880503 -2.094400 12 6 0 3.257814 0.013673 -1.645049 13 6 0 -2.398435 0.964401 0.268826 14 6 0 -3.470176 0.308870 0.879553 15 6 0 -1.834612 2.060805 0.928079 16 6 0 -3.960771 0.731825 2.108365 17 6 0 -2.321363 2.489289 2.154717 18 6 0 -3.385907 1.822421 2.746875 19 1 0 -3.926783 -0.539207 0.382565 20 1 0 -0.998367 2.585978 0.477347 21 1 0 -4.793509 0.213453 2.567396 22 1 0 -1.870724 3.340477 2.649653 23 1 0 -3.767356 2.154256 3.704557 24 1 0 3.188346 0.424628 -2.660689 25 1 0 3.781309 0.766006 -1.056425 26 6 0 2.941979 -2.208426 -2.536248 27 6 0 3.917041 -1.351483 -1.716351 28 1 0 1.982898 -0.820427 4.516287 29 1 0 3.723135 0.041004 0.729571 30 1 0 -0.429850 -0.983608 0.998543 31 1 0 3.152913 -3.272994 -2.433808 32 1 0 3.062709 -1.955465 -3.591641 33 1 0 4.033973 -1.776462 -0.715081 34 1 0 1.108440 -2.610473 -1.393676 35 1 0 0.811045 -1.821898 -2.920896 36 1 0 3.939835 -0.195108 3.128900 37 1 0 -0.206154 -1.213586 3.416722 38 1 0 4.904895 -1.333797 -2.179287 39 8 0 -1.223695 1.647294 -2.260585 40 1 0 -1.905465 2.290256 -2.468106 41 8 0 -2.837698 -0.534701 -2.030057 42 1 0 -2.562193 -1.188885 -2.675997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846597 0.000000 3 C 2.836573 1.397603 0.000000 4 C 2.834586 1.397797 2.390000 0.000000 5 C 4.136675 2.427905 1.387578 2.765162 0.000000 6 C 4.134581 2.426711 2.762816 1.387642 2.390869 7 C 4.660512 2.813938 2.406127 2.407229 1.386276 8 O 1.789485 2.634476 3.994467 2.728452 5.027043 9 Si 3.170247 3.911788 5.242224 3.725134 6.160510 10 H 1.404300 2.747773 3.603524 3.624329 4.868413 11 C 1.858483 3.106687 3.994932 3.836270 5.205055 12 C 1.892762 2.861091 2.976577 4.208174 4.338148 13 C 4.287209 4.272289 5.473976 3.620707 6.033944 14 C 5.359193 5.147956 6.351197 4.191960 6.723444 15 C 4.539093 4.271363 5.222635 3.752169 5.662152 16 C 6.403932 5.882731 6.921266 4.791560 7.045392 17 C 5.733775 5.132405 5.901283 4.412837 6.040057 18 C 6.564524 5.876069 6.719135 4.889861 6.728515 19 H 5.600570 5.552686 6.839281 4.591548 7.273004 20 H 4.104157 4.003460 4.833525 3.845108 5.413906 21 H 7.291554 6.722446 7.756466 5.533555 7.791736 22 H 6.216221 5.516521 6.068304 4.937327 6.102107 23 H 7.539911 6.710056 7.431041 5.682627 7.273572 24 H 2.392022 3.769409 4.021859 5.049865 5.390527 25 H 2.556333 3.010196 2.717982 4.397108 3.974596 26 C 2.803661 3.882251 4.310906 4.868652 5.519742 27 C 2.752353 3.426893 3.385518 4.670765 4.590219 28 H 5.743169 3.896588 3.388685 3.390011 2.147321 29 H 2.984497 2.160112 1.078077 3.381280 2.116371 30 H 2.959069 2.146921 3.372920 1.077373 3.842382 31 H 3.678939 4.464581 4.820909 5.299167 5.873339 32 H 3.362363 4.735604 5.184673 5.761021 6.457819 33 H 3.031110 3.082828 2.799461 4.233487 3.813875 34 H 2.377762 3.029163 3.987129 3.420673 5.001119 35 H 2.422699 3.918686 4.941997 4.499726 6.166841 36 H 4.974637 3.400903 2.138369 3.847604 1.082517 37 H 4.970761 3.398911 3.845321 2.136503 3.377020 38 H 3.756459 4.431660 4.185361 5.710790 5.305062 39 O 3.459825 4.575224 5.718454 4.783400 6.780629 40 H 4.409547 5.442606 6.561867 5.557707 7.567035 41 O 4.376405 5.203627 6.589523 4.852828 7.475985 42 H 4.378210 5.398021 6.775180 5.173228 7.739235 6 7 8 9 10 6 C 0.000000 7 C 1.385779 0.000000 8 O 4.092650 5.074231 0.000000 9 Si 4.932536 6.037416 1.606241 0.000000 10 H 4.882553 5.404709 2.175446 2.879246 0.000000 11 C 5.084523 5.669913 2.493138 3.961647 2.973075 12 C 5.259896 5.321444 3.659731 4.937897 2.358491 13 C 4.419240 5.588692 2.899372 1.859448 3.999642 14 C 4.734450 6.023018 3.816022 2.855989 5.281516 15 C 4.339927 5.278833 3.618479 2.828563 4.039748 16 C 4.966263 6.166599 5.018685 4.152349 6.313527 17 C 4.593260 5.442557 4.870170 4.133493 5.315582 18 C 4.899398 5.890304 5.456389 4.659849 6.328211 19 H 5.213597 6.568472 3.902265 2.980660 5.657607 20 H 4.550253 5.292862 3.550149 2.938390 3.366472 21 H 5.580259 6.797222 5.838582 5.002152 7.296310 22 H 4.975272 5.584887 5.607510 4.972643 5.704235 23 H 5.471795 6.343531 6.498978 5.742577 7.317550 24 H 6.195210 6.345807 3.949423 5.026442 2.386984 25 H 5.266913 5.104528 4.301850 5.460439 2.723473 26 C 5.966209 6.252634 3.944629 5.406131 3.822251 27 C 5.606323 5.582193 4.365939 5.844990 3.666948 28 H 2.147819 1.082662 6.099332 6.985165 6.461294 29 H 3.840218 3.365860 4.485940 5.769117 3.633921 30 H 2.130263 3.375252 2.173658 2.953912 3.648385 31 H 6.272936 6.532821 4.631302 6.130293 4.823390 32 H 6.929667 7.239555 4.435204 5.725522 4.067602 33 H 4.963761 4.799940 4.557565 6.110721 4.137204 34 H 4.562767 5.250976 2.556430 4.061032 3.645340 35 H 5.818491 6.547190 2.499766 3.661337 3.150632 36 H 3.376444 2.146200 6.029596 7.175904 5.648876 37 H 1.082603 2.146487 4.592984 5.204854 5.668587 38 H 6.576408 6.412957 5.399657 6.831403 4.489398 39 O 6.011292 6.912095 2.601485 1.646636 2.516649 40 H 6.712959 7.638268 3.487547 2.254155 3.395065 41 O 6.000174 7.229666 2.671479 1.640764 4.283331 42 H 6.383018 7.577499 2.806824 2.246111 4.434219 11 12 13 14 15 11 C 0.000000 12 C 2.611763 0.000000 13 C 5.385777 6.046483 0.000000 14 C 6.205374 7.192121 1.396902 0.000000 15 C 5.991709 6.061727 1.398075 2.397228 0.000000 16 C 7.381745 8.167730 2.424642 1.389084 2.771248 17 C 7.202833 7.189861 2.426481 2.774895 1.387503 18 C 7.822093 8.166981 2.802146 2.405167 2.402366 19 H 6.129105 7.485675 2.147002 1.083846 3.381542 20 H 5.734884 5.407069 2.152484 3.384794 1.085482 21 H 8.120081 9.088916 3.403487 2.146889 3.854237 22 H 7.825555 7.470876 3.404784 3.857738 2.145386 23 H 8.822042 9.085890 3.885093 3.387391 3.384238 24 H 2.903225 1.097831 6.331314 7.542057 6.386426 25 H 3.634538 1.089279 6.323361 7.519376 6.095353 26 C 1.527805 2.414894 6.815812 7.688967 7.283112 27 C 2.486851 1.517668 7.013522 8.004153 7.191539 28 H 6.711355 6.346904 6.357878 6.651103 5.979141 29 H 4.066370 2.419936 6.207945 7.199860 5.916719 30 H 3.762946 4.645644 2.864010 3.305789 3.353622 31 H 2.175184 3.381616 7.488472 8.226385 8.039098 32 H 2.153485 2.775751 7.297460 8.233916 7.780877 33 H 2.872284 2.161446 7.060898 7.950077 7.201728 34 H 1.091121 3.401343 5.276534 5.886753 5.989403 35 H 1.088337 3.314180 5.313996 6.108391 6.073672 36 H 5.999584 4.826938 7.049691 7.760272 6.578526 37 H 5.812527 6.255139 4.411233 4.405559 4.423445 38 H 3.433070 2.194075 8.038259 9.066238 8.160883 39 O 4.470204 4.809524 2.871285 4.086382 3.272886 40 H 5.407966 5.702605 3.080862 4.192974 3.404664 41 O 4.558080 6.132227 2.779410 3.094749 4.061206 42 H 4.177792 6.031706 3.651772 3.963538 4.907058 16 17 18 19 20 16 C 0.000000 17 C 2.403848 0.000000 18 C 1.388367 1.388747 0.000000 19 H 2.143610 3.858715 3.385232 0.000000 20 H 3.856675 2.138512 3.381438 4.283852 0.000000 21 H 1.082993 3.385446 2.145305 2.468035 4.939665 22 H 3.386200 1.082847 2.147027 4.941560 2.459510 23 H 2.146753 2.145961 1.082947 4.279695 4.274175 24 H 8.599309 7.603148 8.626493 7.798425 5.661031 25 H 8.364022 7.108005 8.182303 7.949148 5.339481 26 C 8.824141 8.472098 9.176124 7.647592 6.898869 27 C 9.001586 8.285794 9.128368 8.160320 6.669119 28 H 6.598088 5.920971 6.240155 7.217414 6.066677 29 H 7.837137 6.675410 7.601411 7.679734 5.369646 30 H 4.079439 4.120143 4.434945 3.578472 3.651959 31 H 9.342077 9.177481 9.775423 8.094914 7.748258 32 H 9.436147 9.042383 9.799686 8.164135 7.326234 33 H 8.841905 8.174513 8.943809 8.130760 6.765886 34 H 7.009433 7.096634 7.549428 5.727010 5.911215 35 H 7.388179 7.359359 7.938457 5.916516 5.852470 36 H 8.019991 6.881687 7.608078 8.339330 6.257077 37 H 4.426463 4.447252 4.447119 4.848090 4.868697 38 H 10.062345 9.253020 10.147225 9.230005 7.567750 39 O 5.236162 4.626956 5.457150 4.367346 2.903131 40 H 5.253292 4.645759 5.441195 4.496434 3.096123 41 O 4.471232 5.188781 5.354963 2.647050 4.405547 42 H 5.341841 6.076410 6.257316 3.411596 5.161271 21 22 23 24 25 21 H 0.000000 22 H 4.281088 0.000000 23 H 2.472417 2.473288 0.000000 24 H 9.543976 7.892788 9.585915 0.000000 25 H 9.325497 7.232454 9.031973 1.744077 0.000000 26 C 9.578646 8.991441 10.148686 2.647480 3.426601 27 C 9.832253 8.635665 10.036255 2.139472 2.222090 28 H 7.126484 5.970582 6.524804 7.383240 6.066809 29 H 8.714389 6.772334 8.332097 3.453553 1.928418 30 H 4.789131 4.847680 5.320494 5.335208 5.001790 31 H 10.015636 9.737376 10.724957 3.704745 4.313419 32 H 10.215581 9.557171 10.806207 2.558769 3.788154 33 H 9.625947 8.507053 9.790020 3.057003 2.577693 34 H 7.648376 7.787024 8.512815 3.891422 4.319557 35 H 8.104013 8.054379 8.981547 3.281181 4.358436 36 H 8.760908 6.818551 8.077852 5.870958 4.297188 37 H 4.878691 4.909041 4.909926 7.151314 6.310918 38 H 10.907980 9.543402 11.045093 2.504066 2.632952 39 O 6.173239 5.234114 6.504625 4.595770 5.222713 40 H 6.165241 5.224522 6.448791 5.428128 6.054385 41 O 5.051882 6.152376 6.401606 6.134428 6.815500 42 H 5.868432 7.025368 7.303457 5.972634 6.832615 26 27 28 29 30 26 C 0.000000 27 C 1.535360 0.000000 28 H 7.251526 6.547419 0.000000 29 H 4.041747 2.821197 4.255550 0.000000 30 H 5.036284 5.138233 4.268783 4.285961 0.000000 31 H 1.090088 2.188799 7.462428 4.616784 5.464294 32 H 1.091979 2.147415 8.257893 4.805718 5.849125 33 H 2.166955 1.093993 5.699835 2.342396 4.846735 34 H 2.197494 3.094740 6.236714 4.286623 3.276543 35 H 2.199600 3.364437 7.595253 5.027582 4.195777 36 H 6.094512 4.981383 2.479005 2.420638 4.924866 37 H 6.807225 6.585453 2.481041 4.922813 2.439369 38 H 2.178402 1.091090 7.323409 3.427548 6.219384 39 O 5.682905 5.976288 7.892900 5.999361 4.263068 40 H 6.613660 6.908616 8.577730 6.853132 4.991321 41 O 6.038398 6.811170 8.134765 7.140834 3.895082 42 H 5.599544 6.551933 8.516017 7.253679 4.253382 31 32 33 34 35 31 H 0.000000 32 H 1.756301 0.000000 33 H 2.443337 3.041380 0.000000 34 H 2.387609 3.013180 3.116858 0.000000 35 H 2.797727 2.353238 3.905759 1.744332 0.000000 36 H 6.405962 7.002419 4.157611 5.857002 7.002557 37 H 7.053594 7.768719 5.947041 5.178743 6.447491 38 H 2.625777 2.403095 1.760215 4.081685 4.189014 39 O 6.587407 5.755418 6.461715 4.931426 4.075717 40 H 7.519183 6.631081 7.408658 5.852792 4.949167 41 O 6.599142 6.266731 7.105701 4.503978 3.970364 42 H 6.088070 5.750267 6.906507 4.139904 3.440845 36 37 38 39 40 36 H 0.000000 37 H 4.278943 0.000000 38 H 5.514055 7.579748 0.000000 39 O 7.687850 6.438310 6.815653 0.000000 40 H 8.465875 7.056612 7.719986 0.959831 0.000000 41 O 8.524383 6.087143 7.785150 2.723830 3.006879 42 H 8.772729 6.532439 7.484993 3.163551 3.546679 41 42 41 O 0.000000 42 H 0.959739 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3780346 0.2108356 0.1547497 Leave Link 202 at Sat Mar 3 17:57:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.8660147909 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031817763 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.8628330146 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3493 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 389.525 Ang**2 GePol: Cavity volume = 489.741 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152224686 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.8476105460 Hartrees. Leave Link 301 at Sat Mar 3 17:57:29 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44589 LenP2D= 96416. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 17:57:32 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 17:57:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 0.000009 0.000037 Rot= 1.000000 0.000075 -0.000043 0.000013 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46094662053 Leave Link 401 at Sat Mar 3 17:57:41 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 7.95D-15 for 3293 3024. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-12 for 2725 1472. E= -1479.00460806632 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00460806632 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 4.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=4.43D-04 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1479.00466360335 Delta-E= -0.000055537023 Rises=F Damp=F DIIS: error= 6.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00466360335 IErMin= 2 ErrMin= 6.67D-05 ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 4.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.30D-04 DE=-5.55D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.12D+00 E= -1479.00466716657 Delta-E= -0.000003563223 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00466716657 IErMin= 3 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.908D-02 0.101D+01 Coeff: -0.161D-01 0.908D-02 0.101D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=4.44D-05 DE=-3.56D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 1.14D+00 1.08D+00 E= -1479.00466731611 Delta-E= -0.000000149545 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00466731611 IErMin= 4 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-08 BMatP= 9.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.117D+00 0.559D+00 0.555D+00 Coeff: 0.253D-02-0.117D+00 0.559D+00 0.555D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=2.67D-05 DE=-1.50D-07 OVMax= 5.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.14D+00 1.18D+00 6.73D-01 E= -1479.00466738949 Delta-E= -0.000000073378 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00466738949 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 8.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.466D-01 0.996D-01 0.203D+00 0.741D+00 Coeff: 0.269D-02-0.466D-01 0.996D-01 0.203D+00 0.741D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=8.22D-06 DE=-7.34D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.25D-01 8.00D-01 E= -1479.00466739275 Delta-E= -0.000000003256 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00466739275 IErMin= 6 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-03-0.677D-02-0.818D-02 0.269D-01 0.246D+00 0.741D+00 Coeff: 0.712D-03-0.677D-02-0.818D-02 0.269D-01 0.246D+00 0.741D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=3.09D-06 DE=-3.26D-09 OVMax= 3.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.31D-01 8.74D-01 CP: 9.43D-01 E= -1479.00466739280 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00466739280 IErMin= 7 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-04 0.388D-02-0.190D-01-0.169D-01 0.943D-02 0.339D+00 Coeff-Com: 0.684D+00 Coeff: -0.611D-04 0.388D-02-0.190D-01-0.169D-01 0.943D-02 0.339D+00 Coeff: 0.684D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=5.87D-07 DE=-5.59D-11 OVMax= 1.27D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00466739 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473734817818D+03 PE=-7.573144543731D+03 EE= 2.573557447975D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Sat Mar 3 18:11:53 2018, MaxMem= 3087007744 cpu: 10156.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:11:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48347717D+02 Leave Link 801 at Sat Mar 3 18:11:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:11:53 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:11:54 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:11:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:11:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44589 LenP2D= 96416. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 18:12:16 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:12:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:17:01 2018, MaxMem= 3087007744 cpu: 3407.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49433507D-01-1.58252749D-01 1.17820405D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027253 -0.000024041 -0.000107738 2 6 -0.000022650 0.000011386 -0.000024218 3 6 -0.000060934 0.000217189 -0.000028934 4 6 0.000053603 -0.000187799 -0.000089418 5 6 -0.000088000 0.000211888 0.000013798 6 6 0.000036450 -0.000196107 -0.000073461 7 6 -0.000008690 0.000009255 -0.000066887 8 8 -0.000010057 -0.000031077 -0.000065900 9 14 -0.000021462 -0.000029870 0.000040302 10 1 -0.000001134 -0.000001315 -0.000005878 11 6 0.000017927 -0.000037495 0.000007185 12 6 -0.000011199 -0.000006779 -0.000039052 13 6 0.000036161 -0.000004292 0.000044190 14 6 -0.000041328 0.000095740 -0.000016538 15 6 0.000129218 -0.000080042 0.000065571 16 6 -0.000048274 0.000134233 -0.000011325 17 6 0.000121338 -0.000043398 0.000071931 18 6 0.000043183 0.000060223 0.000005892 19 1 -0.000004631 0.000018593 -0.000001435 20 1 0.000009111 -0.000018417 0.000011040 21 1 -0.000002386 0.000022597 -0.000006775 22 1 0.000011493 -0.000014241 0.000005933 23 1 0.000002592 0.000007588 0.000002511 24 1 -0.000000198 -0.000004267 -0.000008998 25 1 0.000000026 0.000005107 -0.000004461 26 6 0.000035046 -0.000066851 0.000097949 27 6 0.000006525 0.000003818 0.000067763 28 1 -0.000001076 0.000000206 -0.000004297 29 1 -0.000043564 0.000021079 0.000018871 30 1 0.000008511 -0.000029878 -0.000013521 31 1 0.000001366 -0.000005683 0.000015112 32 1 0.000006921 -0.000011120 0.000005895 33 1 -0.000001574 0.000004033 0.000009570 34 1 -0.000002189 -0.000001499 -0.000000666 35 1 0.000007835 -0.000004151 -0.000000565 36 1 -0.000035293 0.000024229 -0.000003720 37 1 0.000014763 -0.000033780 -0.000012933 38 1 0.000000865 -0.000000528 0.000007598 39 8 -0.000051353 -0.000009149 0.000006340 40 1 0.000003565 -0.000003878 0.000008587 41 8 -0.000056540 -0.000005681 0.000075671 42 1 -0.000006712 0.000004176 0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217189 RMS 0.000053307 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:17:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 300 Point Number: 184 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445984 -0.266983 -1.174884 2 6 1.618276 -0.438768 0.655615 3 6 2.844623 -0.229996 1.292622 4 6 0.530281 -0.804536 1.453310 5 6 2.975936 -0.366986 2.667164 6 6 0.660161 -0.939248 2.828278 7 6 1.882313 -0.718596 3.443128 8 8 -0.325827 -0.511964 -1.120778 9 14 -1.657469 0.362279 -1.326783 10 1 1.128803 1.028038 -1.615762 11 6 1.516698 -1.880503 -2.094400 12 6 3.257814 0.013673 -1.645049 13 6 -2.398435 0.964401 0.268826 14 6 -3.470176 0.308870 0.879553 15 6 -1.834612 2.060805 0.928079 16 6 -3.960771 0.731825 2.108365 17 6 -2.321363 2.489289 2.154717 18 6 -3.385907 1.822421 2.746875 19 1 -3.926783 -0.539207 0.382565 20 1 -0.998367 2.585978 0.477347 21 1 -4.793509 0.213453 2.567396 22 1 -1.870724 3.340477 2.649653 23 1 -3.767356 2.154256 3.704557 24 1 3.188346 0.424628 -2.660689 25 1 3.781309 0.766006 -1.056425 26 6 2.941979 -2.208426 -2.536248 27 6 3.917041 -1.351483 -1.716351 28 1 1.982898 -0.820427 4.516287 29 1 3.723135 0.041004 0.729571 30 1 -0.429850 -0.983608 0.998543 31 1 3.152913 -3.272994 -2.433808 32 1 3.062709 -1.955465 -3.591641 33 1 4.033973 -1.776462 -0.715081 34 1 1.108440 -2.610473 -1.393676 35 1 0.811045 -1.821898 -2.920896 36 1 3.939835 -0.195108 3.128900 37 1 -0.206154 -1.213586 3.416722 38 1 4.904895 -1.333797 -2.179287 39 8 -1.223695 1.647294 -2.260585 40 1 -1.905465 2.290256 -2.468106 41 8 -2.837698 -0.534701 -2.030057 42 1 -2.562193 -1.188885 -2.675997 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 20.50836 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. Point Number185 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:17:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445729 -0.267210 -1.176009 2 6 0 1.617841 -0.438414 0.654488 3 6 0 2.842826 -0.224360 1.292264 4 6 0 0.531023 -0.809654 1.451273 5 6 0 2.973912 -0.361340 2.666831 6 6 0 0.660718 -0.944593 2.826227 7 6 0 1.881478 -0.718449 3.441929 8 8 0 -0.326003 -0.512591 -1.122108 9 14 0 -1.657732 0.361951 -1.326333 10 1 0 1.128267 1.027528 -1.617592 11 6 0 1.517167 -1.881443 -2.094124 12 6 0 3.257506 0.013556 -1.646087 13 6 0 -2.397391 0.964233 0.269831 14 6 0 -3.471443 0.311355 0.879329 15 6 0 -1.831164 2.058819 0.930068 16 6 0 -3.962034 0.735182 2.107847 17 6 0 -2.317888 2.488158 2.156409 18 6 0 -3.384840 1.823988 2.747289 19 1 0 -3.929904 -0.535238 0.381533 20 1 0 -0.993098 2.581948 0.480323 21 1 0 -4.796625 0.218918 2.565890 22 1 0 -1.865415 3.337929 2.652100 23 1 0 -3.766334 2.156539 3.704705 24 1 0 3.188152 0.422642 -2.662493 25 1 0 3.780554 0.767170 -1.058732 26 6 0 2.943026 -2.210159 -2.533685 27 6 0 3.917228 -1.351464 -1.714529 28 1 0 1.981871 -0.820412 4.515094 29 1 0 3.720360 0.050694 0.729768 30 1 0 -0.427993 -0.992963 0.995641 31 1 0 3.153898 -3.274498 -2.428802 32 1 0 3.064934 -1.959386 -3.589458 33 1 0 4.033573 -1.774484 -0.712356 34 1 0 1.107559 -2.610782 -1.393555 35 1 0 0.812755 -1.823103 -2.921709 36 1 0 3.936671 -0.185300 3.129248 37 1 0 -0.204644 -1.223587 3.414026 38 1 0 4.905411 -1.334306 -2.176774 39 8 0 -1.224622 1.647008 -2.260410 40 1 0 -1.906180 2.290814 -2.466009 41 8 0 -2.838836 -0.534749 -2.028505 42 1 0 -2.564129 -1.188441 -2.675281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846524 0.000000 3 C 2.836562 1.397557 0.000000 4 C 2.834350 1.397805 2.390038 0.000000 5 C 4.136619 2.427837 1.387581 2.765189 0.000000 6 C 4.134365 2.426675 2.762856 1.387633 2.390912 7 C 4.660348 2.813850 2.406112 2.407230 1.386260 8 O 1.789456 2.634450 3.994214 2.728559 5.026766 9 Si 3.170160 3.910705 5.239831 3.725373 6.157973 10 H 1.404323 2.747911 3.601971 3.626275 4.867405 11 C 1.858437 3.106016 3.996363 3.832891 5.205719 12 C 1.892707 2.861018 2.976990 4.207734 4.338459 13 C 4.286780 4.270535 5.469735 3.621891 6.029399 14 C 5.360758 5.149128 6.350393 4.195654 6.722372 15 C 4.536959 4.267055 5.214429 3.752295 5.653519 16 C 6.405654 5.884266 6.920405 4.796370 7.044301 17 C 5.732528 5.129382 5.893850 4.414643 6.031859 18 C 6.565042 5.875806 6.715404 4.893844 6.724274 19 H 5.603142 5.555300 6.840756 4.595598 7.274304 20 H 4.099880 3.996239 4.821714 3.843001 5.401938 21 H 7.294183 6.725393 7.757565 5.539329 7.792826 22 H 6.214106 5.512195 6.058596 4.938354 6.091296 23 H 7.540658 6.710212 7.427620 5.687137 7.269650 24 H 2.391980 3.769570 4.022184 5.049947 5.390939 25 H 2.556385 3.010961 2.718391 4.398403 3.975428 26 C 2.803611 3.880675 4.311765 4.864058 5.519461 27 C 2.752074 3.425358 3.386075 4.667145 4.589826 28 H 5.743007 3.896501 3.388680 3.389996 2.147317 29 H 2.984458 2.159972 1.078018 3.381218 2.116405 30 H 2.958651 2.146939 3.372980 1.077458 3.842497 31 H 3.678466 4.462008 4.821456 5.292439 5.872338 32 H 3.363038 4.734819 5.185640 5.757740 6.457801 33 H 3.030476 3.080439 2.799869 4.228480 3.812973 34 H 2.377817 3.028869 3.989960 3.416066 5.002999 35 H 2.422587 3.918509 4.943150 4.497713 6.167587 36 H 4.974608 3.400805 2.138348 3.847577 1.082461 37 H 4.970594 3.398970 3.845439 2.136573 3.377128 38 H 3.756278 4.430213 4.185745 5.707299 5.304513 39 O 3.459904 4.574409 5.715562 4.784775 6.777821 40 H 4.409408 5.441040 6.557726 5.558593 7.562755 41 O 4.376736 5.202855 6.588256 4.851842 7.474241 42 H 4.378977 5.398034 6.775398 5.172223 7.739002 6 7 8 9 10 6 C 0.000000 7 C 1.385816 0.000000 8 O 4.092627 5.074031 0.000000 9 Si 4.932142 6.035694 1.606248 0.000000 10 H 4.884197 5.405045 2.175401 2.879169 0.000000 11 C 5.081441 5.668612 2.493160 3.962613 2.973287 12 C 5.259557 5.321390 3.659634 4.937933 2.358519 13 C 4.419367 5.585907 2.899854 1.859457 3.999579 14 C 4.737359 6.023386 3.818171 2.856056 5.282504 15 C 4.338822 5.273175 3.617884 2.828566 4.038856 16 C 4.970669 6.167613 5.020983 4.152434 6.314707 17 C 4.593967 5.437791 4.870398 4.133528 5.315308 18 C 4.902837 5.889025 5.457868 4.659920 6.328875 19 H 5.217078 6.570521 3.905067 2.980692 5.658960 20 H 4.546962 5.284593 3.548094 2.938389 3.364173 21 H 5.586065 6.800232 5.841481 5.002251 7.297925 22 H 4.975104 5.578283 5.607222 4.972676 5.703538 23 H 5.476087 6.342900 6.500635 5.742656 7.318376 24 H 6.195426 6.346138 3.949270 5.027086 2.387642 25 H 5.268436 5.105831 4.301815 5.459924 2.723001 26 C 5.961479 6.249804 3.944722 5.407441 3.822982 27 C 5.602576 5.579789 4.365739 5.845225 3.667056 28 H 2.147822 1.082662 6.099106 6.983335 6.461683 29 H 3.840201 3.365842 4.485509 5.766134 3.630874 30 H 2.130416 3.375402 2.173942 2.956285 3.651481 31 H 6.265758 6.528240 4.630906 6.131148 4.823761 32 H 6.926115 7.237465 4.436157 5.728343 4.069471 33 H 4.958471 4.796333 4.556992 6.110014 4.136608 34 H 4.558773 5.249932 2.555619 4.060603 3.645260 35 H 5.816670 6.546626 2.500555 3.663740 3.150613 36 H 3.376420 2.146121 6.029223 7.172797 5.647173 37 H 1.082680 2.146590 4.593120 5.205420 5.671097 38 H 6.572618 6.410404 5.399558 6.831938 4.489740 39 O 6.012052 6.910855 2.601367 1.646649 2.516557 40 H 6.713016 7.635821 3.487421 2.254129 3.394639 41 O 5.998605 7.227777 2.671399 1.640769 4.283393 42 H 6.381667 7.576580 2.806835 2.246092 4.434299 11 12 13 14 15 11 C 0.000000 12 C 2.611616 0.000000 13 C 5.386086 6.045857 0.000000 14 C 6.207738 7.193411 1.396898 0.000000 15 C 5.990219 6.059227 1.398086 2.397232 0.000000 16 C 7.384100 8.169120 2.424639 1.389088 2.771242 17 C 7.201951 7.188021 2.426488 2.774904 1.387496 18 C 7.822990 8.167018 2.802148 2.405169 2.402363 19 H 6.132840 7.488076 2.146971 1.083839 3.381528 20 H 5.731585 5.402397 2.152521 3.384818 1.085490 21 H 8.123498 9.091311 3.403484 2.146891 3.854232 22 H 7.823704 7.467944 3.404797 3.857745 2.145389 23 H 8.823101 9.086126 3.885095 3.387391 3.384235 24 H 2.902419 1.097836 6.331678 7.543679 6.385695 25 H 3.634571 1.089265 6.322256 7.520326 6.092213 26 C 1.527855 2.414878 6.815902 7.691040 7.281115 27 C 2.487018 1.517628 7.012456 8.005343 7.188040 28 H 6.709956 6.346881 6.354932 6.651189 5.973409 29 H 4.069592 2.420805 6.202659 7.198079 5.906954 30 H 3.757618 4.644859 2.869834 3.313210 3.359548 31 H 2.175201 3.381520 7.487741 8.227831 8.035989 32 H 2.153527 2.776018 7.299223 8.237144 7.780994 33 H 2.872807 2.161301 7.058510 7.950437 7.196312 34 H 1.091106 3.401940 5.275629 5.888305 5.986692 35 H 1.088345 3.313206 5.316033 6.112131 6.074192 36 H 6.001209 4.827487 7.044007 7.758153 6.568134 37 H 5.808367 6.254738 4.413690 4.410522 4.426037 38 H 3.433130 2.194072 8.037417 9.067505 8.157647 39 O 4.471579 4.809889 2.871182 4.085356 3.273627 40 H 5.409744 5.702791 3.079923 4.190417 3.404818 41 O 4.559896 6.132884 2.779238 3.093797 4.061421 42 H 4.180307 6.032866 3.651778 3.963313 4.907185 16 17 18 19 20 16 C 0.000000 17 C 2.403850 0.000000 18 C 1.388358 1.388757 0.000000 19 H 2.143633 3.858718 3.385239 0.000000 20 H 3.856677 2.138488 3.381430 4.283858 0.000000 21 H 1.082993 3.385448 2.145296 2.468070 4.939668 22 H 3.386195 1.082845 2.147028 4.941560 2.459484 23 H 2.146744 2.145970 1.082947 4.279707 4.274161 24 H 8.601104 7.602937 8.627499 7.800664 5.658865 25 H 8.365161 7.105627 8.182025 7.951213 5.333842 26 C 8.826024 8.470441 9.176323 7.651210 6.895042 27 C 9.002633 8.282724 9.127513 8.163159 6.663363 28 H 6.598842 5.915908 6.238556 7.219192 6.058538 29 H 7.834973 6.666107 7.595975 7.680568 5.355946 30 H 4.088146 4.127625 4.443696 3.584693 3.655802 31 H 9.343190 9.174574 9.774537 8.098257 7.743290 32 H 9.439188 9.042699 9.801422 8.168520 7.324920 33 H 8.842042 8.169516 8.941532 8.133221 6.757841 34 H 7.011138 7.094725 7.549531 5.730170 5.906659 35 H 7.391878 7.360379 7.940945 5.921386 5.851444 36 H 8.017486 6.871194 7.601819 8.339987 6.243163 37 H 4.434056 4.452466 4.454874 4.852566 4.869329 38 H 10.063416 9.250068 10.146402 9.232889 7.562382 39 O 5.235124 4.627208 5.456639 4.365846 2.905053 40 H 5.250399 4.644911 5.439011 4.493387 3.098281 41 O 4.470314 5.188723 5.354434 2.645508 4.406218 42 H 5.341608 6.076449 6.257200 3.411176 5.161569 21 22 23 24 25 21 H 0.000000 22 H 4.281081 0.000000 23 H 2.472403 2.473288 0.000000 24 H 9.546421 7.891916 9.587100 0.000000 25 H 9.327726 7.228834 9.031955 1.744044 0.000000 26 C 9.581663 8.988590 10.148944 2.647323 3.426576 27 C 9.834597 8.631153 10.035502 2.139542 2.222016 28 H 7.129349 5.963569 6.523866 7.383634 6.068214 29 H 8.714280 6.760337 8.326789 3.453842 1.927614 30 H 4.797841 4.854551 5.329438 5.335016 5.003038 31 H 10.018069 9.733101 10.724070 3.704676 4.313336 32 H 10.219463 9.556513 10.807955 2.559004 3.788244 33 H 9.627717 8.500258 9.787846 3.056981 2.577596 34 H 7.651391 7.784154 8.513192 3.891109 4.320598 35 H 8.108559 8.054576 8.984151 3.279188 4.357525 36 H 8.760777 6.804778 8.071657 5.871468 4.297761 37 H 4.887375 4.913870 4.918880 7.151588 6.312724 38 H 10.910310 9.538967 11.044318 2.504350 2.632778 39 O 6.171857 5.234748 6.504039 4.597099 5.222062 40 H 6.161772 5.224285 6.446388 5.429631 6.053169 41 O 5.050684 6.152499 6.401014 6.135399 6.815554 42 H 5.868097 7.025469 7.303315 5.973649 6.833201 26 27 28 29 30 26 C 0.000000 27 C 1.535397 0.000000 28 H 7.248482 6.544908 0.000000 29 H 4.045470 2.824781 4.255568 0.000000 30 H 5.030057 5.133662 4.268930 4.285877 0.000000 31 H 1.090085 2.188817 7.457471 4.621076 5.455470 32 H 1.091974 2.147402 8.255547 4.808921 5.844455 33 H 2.167105 1.093998 5.696136 2.347147 4.840827 34 H 2.197574 3.095665 6.235542 4.291699 3.268565 35 H 2.199643 3.364146 7.594620 5.029768 4.192162 36 H 6.095587 4.982217 2.478947 2.420741 4.924925 37 H 6.801206 6.580900 2.481079 4.922874 2.439601 38 H 2.178407 1.091087 7.320674 3.430825 6.214976 39 O 5.685218 5.977243 7.891591 5.995184 4.266842 40 H 6.616504 6.909630 8.575107 6.847560 4.995123 41 O 6.040871 6.812488 8.132620 7.139598 3.894558 42 H 5.602920 6.554205 8.514872 7.254282 4.251700 31 32 33 34 35 31 H 0.000000 32 H 1.756290 0.000000 33 H 2.443370 3.041409 0.000000 34 H 2.387417 3.012910 3.118491 0.000000 35 H 2.798295 2.353035 3.906056 1.744305 0.000000 36 H 6.406855 7.003450 4.158463 5.860254 7.003950 37 H 7.044478 7.764041 5.940791 5.172912 6.444847 38 H 2.625959 2.402864 1.760221 4.082463 4.188518 39 O 6.589462 5.759578 6.461555 4.931458 4.077976 40 H 7.521866 6.636137 7.408280 5.853069 4.952230 41 O 6.601463 6.270619 7.106278 4.504121 3.973888 42 H 6.091651 5.754687 6.908414 4.140914 3.444832 36 37 38 39 40 36 H 0.000000 37 H 4.278975 0.000000 38 H 5.514756 7.575088 0.000000 39 O 7.684055 6.440488 6.817077 0.000000 40 H 8.460316 7.058403 7.721588 0.959832 0.000000 41 O 8.522441 6.085606 7.786824 2.723881 3.007501 42 H 8.772641 6.530548 7.487577 3.163252 3.547098 41 42 41 O 0.000000 42 H 0.959738 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3781168 0.2108399 0.1547897 Leave Link 202 at Sat Mar 3 18:17:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.9277622572 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031828982 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.9245793590 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 232 GePol: Fraction of low-weight points (<1% of avg) = 6.63% GePol: Cavity surface area = 389.528 Ang**2 GePol: Cavity volume = 489.719 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152259028 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.9093534562 Hartrees. Leave Link 301 at Sat Mar 3 18:17:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44592 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.20D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 18:17:05 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:17:05 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 0.000001 0.000038 Rot= 1.000000 0.000074 -0.000044 0.000016 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46097670107 Leave Link 401 at Sat Mar 3 18:17:13 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2150 1540. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 6.09D-13 for 2759 1475. E= -1479.00462902811 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00462902811 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 4.05D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.54D-04 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00468426935 Delta-E= -0.000055241236 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00468426935 IErMin= 2 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.31D-04 DE=-5.52D-05 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.11D+00 E= -1479.00468781664 Delta-E= -0.000003547291 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00468781664 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01-0.226D-02 0.102D+01 Coeff: -0.150D-01-0.226D-02 0.102D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.74D-07 MaxDP=4.46D-05 DE=-3.55D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 1.00D+00 1.13D+00 1.09D+00 E= -1479.00468796963 Delta-E= -0.000000152992 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00468796963 IErMin= 4 ErrMin= 5.92D-06 ErrMax= 5.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 8.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-02-0.116D+00 0.554D+00 0.559D+00 Coeff: 0.258D-02-0.116D+00 0.554D+00 0.559D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=2.67D-05 DE=-1.53D-07 OVMax= 4.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.13D+00 1.18D+00 6.88D-01 E= -1479.00468803361 Delta-E= -0.000000063979 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00468803361 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 7.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.463D-01 0.990D-01 0.211D+00 0.734D+00 Coeff: 0.268D-02-0.463D-01 0.990D-01 0.211D+00 0.734D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=7.78D-06 DE=-6.40D-08 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 1.13D+00 1.20D+00 7.37D-01 8.00D-01 E= -1479.00468803686 Delta-E= -0.000000003252 Rises=F Damp=F DIIS: error= 3.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00468803686 IErMin= 6 ErrMin= 3.59D-07 ErrMax= 3.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.636D-02-0.914D-02 0.275D-01 0.240D+00 0.747D+00 Coeff: 0.689D-03-0.636D-02-0.914D-02 0.275D-01 0.240D+00 0.747D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=3.04D-06 DE=-3.25D-09 OVMax= 3.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.44D-01 8.75D-01 CP: 9.41D-01 E= -1479.00468803711 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00468803711 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-04 0.388D-02-0.190D-01-0.171D-01 0.914D-02 0.338D+00 Coeff-Com: 0.685D+00 Coeff: -0.640D-04 0.388D-02-0.190D-01-0.171D-01 0.914D-02 0.338D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=6.06D-07 DE=-2.47D-10 OVMax= 1.30D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00468804 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473734772008D+03 PE=-7.573269008783D+03 EE= 2.573620195282D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Sat Mar 3 18:31:23 2018, MaxMem= 3087007744 cpu: 10141.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:31:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48402404D+02 Leave Link 801 at Sat Mar 3 18:31:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:31:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:31:24 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:31:25 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:31:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44592 LenP2D= 96423. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sat Mar 3 18:31:47 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:31:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:36:31 2018, MaxMem= 3087007744 cpu: 3406.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49704065D-01-1.57995462D-01 1.18793672D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027186 -0.000024111 -0.000108414 2 6 -0.000042897 0.000004335 -0.000021842 3 6 -0.000090730 0.000199098 -0.000011147 4 6 0.000028578 -0.000192098 -0.000102837 5 6 -0.000116109 0.000200934 0.000000753 6 6 0.000005066 -0.000207529 -0.000049285 7 6 -0.000034668 0.000002036 -0.000064392 8 8 -0.000009677 -0.000029778 -0.000067199 9 14 -0.000021453 -0.000029729 0.000038992 10 1 -0.000000883 -0.000001438 -0.000006093 11 6 0.000017578 -0.000036882 0.000006838 12 6 -0.000011967 -0.000010527 -0.000036796 13 6 0.000036124 -0.000004425 0.000043795 14 6 -0.000040140 0.000095235 -0.000016444 15 6 0.000130107 -0.000081527 0.000066089 16 6 -0.000045379 0.000132862 -0.000010241 17 6 0.000124638 -0.000045968 0.000073147 18 6 0.000046504 0.000057197 0.000007844 19 1 -0.000004488 0.000018728 -0.000001314 20 1 0.000009640 -0.000018312 0.000010877 21 1 -0.000002599 0.000022230 -0.000006387 22 1 0.000011989 -0.000014335 0.000006181 23 1 0.000002865 0.000007298 0.000002932 24 1 -0.000000416 -0.000002994 -0.000011691 25 1 0.000002026 0.000008550 -0.000002163 26 6 0.000033814 -0.000066357 0.000097038 27 6 0.000006294 0.000001244 0.000066842 28 1 0.000000744 0.000001381 -0.000005180 29 1 -0.000007024 0.000038960 -0.000001747 30 1 0.000041795 -0.000015840 -0.000000458 31 1 0.000001577 -0.000007136 0.000015046 32 1 0.000006888 -0.000010810 0.000004360 33 1 -0.000001571 0.000003174 0.000011928 34 1 -0.000002292 -0.000001568 -0.000000463 35 1 0.000007674 -0.000004020 -0.000000604 36 1 -0.000001362 0.000036381 0.000009961 37 1 0.000058428 -0.000010584 -0.000038811 38 1 0.000000870 -0.000000794 0.000007386 39 8 -0.000051551 -0.000008742 0.000005610 40 1 0.000002896 -0.000003168 0.000008435 41 8 -0.000056953 -0.000005289 0.000074446 42 1 -0.000006751 0.000004319 0.000005009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207529 RMS 0.000053659 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:36:31 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 300 Point Number: 185 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445729 -0.267210 -1.176009 2 6 1.617841 -0.438414 0.654488 3 6 2.842826 -0.224360 1.292264 4 6 0.531023 -0.809654 1.451273 5 6 2.973912 -0.361340 2.666831 6 6 0.660718 -0.944593 2.826227 7 6 1.881478 -0.718449 3.441929 8 8 -0.326003 -0.512591 -1.122108 9 14 -1.657732 0.361951 -1.326333 10 1 1.128267 1.027528 -1.617592 11 6 1.517167 -1.881443 -2.094124 12 6 3.257506 0.013556 -1.646087 13 6 -2.397391 0.964233 0.269831 14 6 -3.471443 0.311355 0.879329 15 6 -1.831164 2.058819 0.930068 16 6 -3.962034 0.735182 2.107847 17 6 -2.317888 2.488158 2.156409 18 6 -3.384840 1.823988 2.747289 19 1 -3.929904 -0.535238 0.381533 20 1 -0.993098 2.581948 0.480323 21 1 -4.796625 0.218918 2.565890 22 1 -1.865415 3.337929 2.652100 23 1 -3.766334 2.156539 3.704705 24 1 3.188152 0.422642 -2.662493 25 1 3.780554 0.767170 -1.058732 26 6 2.943026 -2.210159 -2.533685 27 6 3.917228 -1.351464 -1.714529 28 1 1.981871 -0.820412 4.515094 29 1 3.720360 0.050694 0.729768 30 1 -0.427993 -0.992963 0.995641 31 1 3.153898 -3.274498 -2.428802 32 1 3.064934 -1.959386 -3.589458 33 1 4.033573 -1.774484 -0.712356 34 1 1.107559 -2.610782 -1.393555 35 1 0.812755 -1.823103 -2.921709 36 1 3.936671 -0.185300 3.129248 37 1 -0.204644 -1.223587 3.414026 38 1 4.905411 -1.334306 -2.176774 39 8 -1.224622 1.647008 -2.260410 40 1 -1.906180 2.290814 -2.466009 41 8 -2.838836 -0.534749 -2.028505 42 1 -2.564129 -1.188441 -2.675281 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11148 NET REACTION COORDINATE UP TO THIS POINT = 20.61984 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. Point Number186 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:36:32 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445470 -0.267444 -1.177150 2 6 0 1.617379 -0.438163 0.653337 3 6 0 2.840996 -0.218744 1.291904 4 6 0 0.531756 -0.814654 1.449215 5 6 0 2.971830 -0.355723 2.666498 6 6 0 0.661242 -0.949794 2.824159 7 6 0 1.880564 -0.718388 3.440717 8 8 0 -0.326186 -0.513202 -1.123466 9 14 0 -1.658004 0.361628 -1.325904 10 1 0 1.127739 1.027015 -1.619433 11 6 0 1.517628 -1.882380 -2.093870 12 6 0 3.257196 0.013420 -1.647139 13 6 0 -2.396337 0.964058 0.270833 14 6 0 -3.472699 0.313855 0.879105 15 6 0 -1.827655 2.056774 0.932086 16 6 0 -3.963246 0.738533 2.107352 17 6 0 -2.314305 2.486941 2.158158 18 6 0 -3.383674 1.825498 2.747755 19 1 0 -3.933048 -0.531218 0.380484 20 1 0 -0.987754 2.577833 0.483336 21 1 0 -4.799698 0.224400 2.564403 22 1 0 -1.859948 3.335249 2.654631 23 1 0 -3.765179 2.158745 3.704925 24 1 0 3.187936 0.420584 -2.664345 25 1 0 3.779810 0.768372 -1.061109 26 6 0 2.944072 -2.211919 -2.531095 27 6 0 3.917399 -1.351474 -1.712658 28 1 0 1.980770 -0.820334 4.513897 29 1 0 3.717608 0.060935 0.729989 30 1 0 -0.426086 -1.001624 0.992768 31 1 0 3.154861 -3.276031 -2.423737 32 1 0 3.067200 -1.963361 -3.587251 33 1 0 4.033104 -1.772496 -0.709553 34 1 0 1.106632 -2.611084 -1.393474 35 1 0 0.814485 -1.824288 -2.922564 36 1 0 3.933494 -0.175027 3.129660 37 1 0 -0.203098 -1.232671 3.411310 38 1 0 4.905931 -1.334874 -2.174173 39 8 0 -1.225575 1.646738 -2.260246 40 1 0 -1.906912 2.291412 -2.463870 41 8 0 -2.839990 -0.534785 -2.026963 42 1 0 -2.566094 -1.187985 -2.674577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846450 0.000000 3 C 2.836563 1.397552 0.000000 4 C 2.834096 1.397764 2.390071 0.000000 5 C 4.136568 2.427788 1.387584 2.765204 0.000000 6 C 4.134136 2.426609 2.762891 1.387624 2.390940 7 C 4.660188 2.813767 2.406132 2.407203 1.386290 8 O 1.789426 2.634407 3.993965 2.728667 5.026483 9 Si 3.170080 3.909627 5.237437 3.725584 6.155422 10 H 1.404348 2.748086 3.600423 3.628159 4.866399 11 C 1.858387 3.105296 3.997806 3.829548 5.206390 12 C 1.892650 2.860964 2.977431 4.207272 4.338798 13 C 4.286342 4.268775 5.465460 3.623000 6.024802 14 C 5.362320 5.150281 6.349551 4.199312 6.721239 15 C 4.534778 4.262706 5.206126 3.752245 5.644766 16 C 6.407351 5.885758 6.919468 4.801102 7.043104 17 C 5.731214 5.126290 5.886276 4.416242 6.023485 18 C 6.565509 5.875480 6.711552 4.897673 6.719877 19 H 5.605734 5.557908 6.842221 4.599674 7.275575 20 H 4.095533 3.988965 4.809776 3.840677 5.389828 21 H 7.296797 6.728301 7.758598 5.545060 7.793819 22 H 6.211903 5.507778 6.048700 4.939127 6.080255 23 H 7.541347 6.710294 7.424060 5.691483 7.265547 24 H 2.391928 3.769762 4.022563 5.049998 5.391405 25 H 2.556467 3.011836 2.718904 4.399721 3.976365 26 C 2.803562 3.879037 4.312620 4.859474 5.519167 27 C 2.751785 3.423764 3.386608 4.663496 4.589404 28 H 5.742843 3.896413 3.388678 3.389978 2.147311 29 H 2.984563 2.160078 1.078155 3.381359 2.116568 30 H 2.958088 2.146730 3.372863 1.077387 3.842445 31 H 3.677987 4.459342 4.821981 5.285718 5.871302 32 H 3.363737 4.734004 5.186618 5.754476 6.457783 33 H 3.029798 3.077928 2.800196 4.223408 3.811990 34 H 2.377867 3.028511 3.992814 3.411528 5.004896 35 H 2.422473 3.918297 4.944316 4.495748 6.168341 36 H 4.974677 3.400854 2.138413 3.847705 1.082575 37 H 4.970252 3.398793 3.845314 2.136485 3.376973 38 H 3.756095 4.428711 4.186095 5.703768 5.303921 39 O 3.460011 4.573638 5.712687 4.786102 6.775018 40 H 4.409292 5.439502 6.553575 5.559405 7.558447 41 O 4.377079 5.202064 6.586984 4.850857 7.472475 42 H 4.379764 5.398026 6.775620 5.171240 7.738756 6 7 8 9 10 6 C 0.000000 7 C 1.385799 0.000000 8 O 4.092599 5.073816 0.000000 9 Si 4.931708 6.033951 1.606253 0.000000 10 H 4.885786 5.405395 2.175351 2.879108 0.000000 11 C 5.078398 5.667297 2.493187 3.963582 2.973497 12 C 5.259207 5.321366 3.659534 4.937978 2.358544 13 C 4.419399 5.583070 2.900326 1.859469 3.999522 14 C 4.740201 6.023687 3.820321 2.856127 5.283495 15 C 4.337510 5.267413 3.617247 2.828571 4.037945 16 C 4.974952 6.168517 5.023269 4.152523 6.315875 17 C 4.594408 5.432864 4.870578 4.133566 5.315001 18 C 4.906060 5.887593 5.459313 4.659994 6.329514 19 H 5.220560 6.572529 3.907894 2.980731 5.660328 20 H 4.543434 5.276213 3.545981 2.938391 3.361842 21 H 5.591786 6.803138 5.844377 5.002355 7.299533 22 H 4.974609 5.571475 5.606873 4.972712 5.702793 23 H 5.480143 6.342091 6.502256 5.742739 7.319170 24 H 6.195627 6.346516 3.949091 5.027727 2.388307 25 H 5.269997 5.107252 4.301805 5.459429 2.722517 26 C 5.956762 6.246937 3.944826 5.408765 3.823727 27 C 5.598805 5.577344 4.365531 5.845461 3.667166 28 H 2.147820 1.082659 6.098872 6.981474 6.462051 29 H 3.840377 3.366025 4.485220 5.763186 3.627742 30 H 2.130483 3.375397 2.174163 2.958432 3.654223 31 H 6.258588 6.523587 4.630509 6.132004 4.824141 32 H 6.922581 7.235357 4.437146 5.731214 4.071384 33 H 4.953121 4.792631 4.556375 6.109262 4.135975 34 H 4.554853 5.248873 2.554795 4.060147 3.645170 35 H 5.814899 6.546059 2.501366 3.666164 3.150589 36 H 3.376571 2.146281 6.028957 7.169721 5.645445 37 H 1.082520 2.146392 4.593145 5.205741 5.673243 38 H 6.568789 6.407799 5.399461 6.832490 4.490100 39 O 6.012756 6.909624 2.601252 1.646663 2.516503 40 H 6.712978 7.633349 3.487296 2.254105 3.394242 41 O 5.997019 7.225847 2.671326 1.640772 4.283476 42 H 6.380324 7.575626 2.806861 2.246075 4.434406 11 12 13 14 15 11 C 0.000000 12 C 2.611460 0.000000 13 C 5.386386 6.045226 0.000000 14 C 6.210104 7.194696 1.396895 0.000000 15 C 5.988678 6.056682 1.398099 2.397237 0.000000 16 C 7.386436 8.170482 2.424638 1.389093 2.771238 17 C 7.201001 7.186112 2.426498 2.774916 1.387488 18 C 7.823839 8.166998 2.802151 2.405170 2.402361 19 H 6.136606 7.490493 2.146941 1.083832 3.381515 20 H 5.728213 5.397659 2.152564 3.384846 1.085501 21 H 8.126908 9.093687 3.403484 2.146895 3.854231 22 H 7.821761 7.464914 3.404813 3.857756 2.145392 23 H 8.824102 9.086295 3.885099 3.387392 3.384233 24 H 2.901554 1.097856 6.332040 7.545296 6.384950 25 H 3.634632 1.089269 6.321166 7.521296 6.089044 26 C 1.527909 2.414863 6.815981 7.693110 7.279062 27 C 2.487185 1.517596 7.011361 8.006504 7.184460 28 H 6.708579 6.346871 6.351906 6.651197 5.967514 29 H 4.073152 2.421770 6.197320 7.196299 5.896961 30 H 3.752478 4.643919 2.875237 3.320430 3.364800 31 H 2.175226 3.381430 7.486979 8.229252 8.032796 32 H 2.153582 2.776292 7.301016 8.240408 7.781098 33 H 2.873331 2.161157 7.056032 7.950708 7.190742 34 H 1.091092 3.402542 5.274689 5.889835 5.983909 35 H 1.088355 3.312207 5.318086 6.115905 6.074691 36 H 6.003060 4.828115 7.038264 7.756010 6.557523 37 H 5.804312 6.254141 4.415712 4.415212 4.427888 38 H 3.433192 2.194081 8.036558 9.068751 8.154342 39 O 4.472977 4.810287 2.871079 4.084320 3.274387 40 H 5.411553 5.703008 3.078962 4.187828 3.404975 41 O 4.561723 6.133552 2.779070 3.092854 4.061646 42 H 4.182845 6.034046 3.651787 3.963094 4.907318 16 17 18 19 20 16 C 0.000000 17 C 2.403855 0.000000 18 C 1.388349 1.388770 0.000000 19 H 2.143654 3.858722 3.385246 0.000000 20 H 3.856684 2.138464 3.381425 4.283869 0.000000 21 H 1.082996 3.385456 2.145288 2.468105 4.939677 22 H 3.386194 1.082845 2.147035 4.941564 2.459457 23 H 2.146735 2.145982 1.082947 4.279718 4.274151 24 H 8.602883 7.602698 8.628480 7.802904 5.656677 25 H 8.366298 7.103195 8.181714 7.953319 5.328144 26 C 8.827877 8.468701 9.176457 7.654856 6.891137 27 C 9.003620 8.279539 9.126560 8.166001 6.657504 28 H 6.599459 5.910604 6.236742 7.220937 6.050215 29 H 7.832738 6.656511 7.590340 7.681492 5.341913 30 H 4.096577 4.134439 4.451957 3.590955 3.658894 31 H 9.344246 9.171553 9.773554 8.101611 7.738220 32 H 9.442241 9.042980 9.803138 8.172969 7.323576 33 H 8.842049 8.164322 8.939078 8.135633 6.749619 34 H 7.012801 7.092725 7.549562 5.733336 5.902010 35 H 7.395595 7.361369 7.943424 5.926316 5.850375 36 H 8.014874 6.860385 7.595321 8.340703 6.228960 37 H 4.441246 4.456804 4.461924 4.857002 4.869154 38 H 10.064431 9.247008 10.145485 9.235782 7.556927 39 O 5.234080 4.627479 5.456135 4.364327 2.907015 40 H 5.247477 4.644065 5.436813 4.490302 3.100470 41 O 4.469408 5.188681 5.353920 2.643973 4.406900 42 H 5.341381 6.076496 6.257092 3.410763 5.161876 21 22 23 24 25 21 H 0.000000 22 H 4.281081 0.000000 23 H 2.472390 2.473294 0.000000 24 H 9.548853 7.891002 9.588254 0.000000 25 H 9.329962 7.225127 9.031892 1.744029 0.000000 26 C 9.584661 8.985624 10.149123 2.647130 3.426580 27 C 9.836890 8.626490 10.034632 2.139630 2.221979 28 H 7.132093 5.956245 6.522674 7.384056 6.069697 29 H 8.714144 6.747927 8.321247 3.454186 1.926750 30 H 4.806418 4.860681 5.337909 5.334633 5.004084 31 H 10.020457 9.728677 10.723070 3.704585 4.313294 32 H 10.223367 9.555791 10.809671 2.559204 3.788346 33 H 9.629370 8.493224 9.785473 3.056979 2.577549 34 H 7.654377 7.781172 8.513488 3.890752 4.321697 35 H 8.113136 8.054721 8.986740 3.277102 4.356610 36 H 8.760577 6.790557 8.065171 5.872061 4.298391 37 H 4.895819 4.917684 4.927102 7.151640 6.314290 38 H 10.912593 9.534387 11.043429 2.504678 2.632623 39 O 6.170465 5.235410 6.503461 4.598460 5.221430 40 H 6.158269 5.224065 6.443973 5.431175 6.051958 41 O 5.049501 6.152640 6.400439 6.136357 6.815631 42 H 5.867770 7.025579 7.303181 5.974652 6.833821 26 27 28 29 30 26 C 0.000000 27 C 1.535438 0.000000 28 H 7.245438 6.542372 0.000000 29 H 4.049554 2.828663 4.255726 0.000000 30 H 5.023982 5.129092 4.268977 4.285823 0.000000 31 H 1.090088 2.188839 7.452497 4.625798 5.446890 32 H 1.091974 2.147403 8.253207 4.812417 5.839911 33 H 2.167278 1.094014 5.692374 2.352294 4.834926 34 H 2.197658 3.096596 6.234415 4.297205 3.260941 35 H 2.199693 3.363852 7.594017 5.032229 4.188749 36 H 6.096887 4.983204 2.479045 2.420890 4.924988 37 H 6.795276 6.576295 2.480927 4.922889 2.439764 38 H 2.178415 1.091085 7.317896 3.434319 6.210554 39 O 5.687579 5.978237 7.890254 5.990938 4.270259 40 H 6.619408 6.910683 8.572413 6.841855 4.998528 41 O 6.043368 6.813815 8.130444 7.138470 3.894053 42 H 5.606333 6.556501 8.513713 7.255052 4.250152 31 32 33 34 35 31 H 0.000000 32 H 1.756289 0.000000 33 H 2.443431 3.041470 0.000000 34 H 2.387224 3.012645 3.120130 0.000000 35 H 2.798883 2.352844 3.906355 1.744280 0.000000 36 H 6.408019 7.004676 4.159493 5.863810 7.005547 37 H 7.035551 7.759421 5.934503 5.167336 6.442317 38 H 2.626141 2.402647 1.760242 4.083243 4.188024 39 O 6.591556 5.763825 6.461387 4.931484 4.080262 40 H 7.524598 6.641300 7.407885 5.853346 4.955339 41 O 6.603794 6.274569 7.106821 4.504236 3.977449 42 H 6.095259 5.759183 6.910310 4.141902 3.448869 36 37 38 39 40 36 H 0.000000 37 H 4.278941 0.000000 38 H 5.515571 7.570353 0.000000 39 O 7.680229 6.442283 6.818562 0.000000 40 H 8.454658 7.059737 7.723257 0.959837 0.000000 41 O 8.520579 6.084000 7.788523 2.723931 3.008141 42 H 8.772679 6.528688 7.490203 3.162960 3.547552 41 42 41 O 0.000000 42 H 0.959736 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3781995 0.2108480 0.1548310 Leave Link 202 at Sat Mar 3 18:36:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2046.9955195183 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031840115 Hartrees. Nuclear repulsion after empirical dispersion term = 2046.9923355067 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3503 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 234 GePol: Fraction of low-weight points (<1% of avg) = 6.68% GePol: Cavity surface area = 389.531 Ang**2 GePol: Cavity volume = 489.698 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152291148 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2046.9771063919 Hartrees. Leave Link 301 at Sat Mar 3 18:36:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44596 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 18:36:35 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:36:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000014 0.000041 Rot= 1.000000 0.000076 -0.000046 0.000017 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46100212918 Leave Link 401 at Sat Mar 3 18:36:44 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2532 883. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-12 for 2777 1478. E= -1479.00464983006 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00464983006 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=4.24D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00470472907 Delta-E= -0.000054899008 Rises=F Damp=F DIIS: error= 6.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00470472907 IErMin= 2 ErrMin= 6.52D-05 ErrMax= 6.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.21D-04 DE=-5.49D-05 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.12D+00 E= -1479.00470823948 Delta-E= -0.000003510411 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00470823948 IErMin= 3 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.245D-01 0.993D+00 Coeff: -0.175D-01 0.245D-01 0.993D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=3.99D-05 DE=-3.51D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.14D+00 1.08D+00 E= -1479.00470838222 Delta-E= -0.000000142742 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00470838222 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-08 BMatP= 9.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.117D+00 0.559D+00 0.555D+00 Coeff: 0.253D-02-0.117D+00 0.559D+00 0.555D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=2.44D-05 DE=-1.43D-07 OVMax= 7.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 1.14D+00 1.18D+00 6.65D-01 E= -1479.00470846586 Delta-E= -0.000000083640 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00470846586 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 8.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.463D-01 0.976D-01 0.194D+00 0.752D+00 Coeff: 0.270D-02-0.463D-01 0.976D-01 0.194D+00 0.752D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=8.17D-06 DE=-8.36D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 1.00D+00 1.14D+00 1.20D+00 7.18D-01 8.10D-01 E= -1479.00470846912 Delta-E= -0.000000003260 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00470846912 IErMin= 6 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.764D-02-0.632D-02 0.281D-01 0.262D+00 0.723D+00 Coeff: 0.764D-03-0.764D-02-0.632D-02 0.281D-01 0.262D+00 0.723D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=3.02D-06 DE=-3.26D-09 OVMax= 3.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-08 CP: 1.00D+00 1.14D+00 1.21D+00 7.23D-01 8.81D-01 CP: 9.30D-01 E= -1479.00470846926 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00470846926 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-04 0.387D-02-0.191D-01-0.170D-01 0.104D-01 0.339D+00 Coeff-Com: 0.683D+00 Coeff: -0.585D-04 0.387D-02-0.191D-01-0.170D-01 0.104D-01 0.339D+00 Coeff: 0.683D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.48D-09 MaxDP=4.98D-07 DE=-1.41D-10 OVMax= 1.36D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00470847 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473734696534D+03 PE=-7.573405284801D+03 EE= 2.573688773405D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 18:50:56 2018, MaxMem= 3087007744 cpu: 10165.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 18:50:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48269348D+02 Leave Link 801 at Sat Mar 3 18:50:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 18:50:56 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 18:50:57 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 18:50:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 18:50:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44596 LenP2D= 96428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 18:51:19 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 18:51:19 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 18:56:04 2018, MaxMem= 3087007744 cpu: 3406.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49755489D-01-1.57168465D-01 1.19877013D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027171 -0.000024901 -0.000109570 2 6 -0.000005563 0.000021587 -0.000026277 3 6 -0.000035976 0.000227228 -0.000048292 4 6 0.000074333 -0.000168232 -0.000077642 5 6 -0.000064131 0.000216013 0.000028024 6 6 0.000064551 -0.000165832 -0.000096989 7 6 0.000010959 0.000023339 -0.000069570 8 8 -0.000010818 -0.000030055 -0.000067788 9 14 -0.000022955 -0.000027102 0.000036320 10 1 -0.000001070 -0.000001338 -0.000005970 11 6 0.000016686 -0.000037677 0.000005116 12 6 -0.000008291 -0.000007316 -0.000037192 13 6 0.000037298 -0.000004610 0.000043741 14 6 -0.000039192 0.000095226 -0.000016655 15 6 0.000131932 -0.000083294 0.000065745 16 6 -0.000043232 0.000132050 -0.000008535 17 6 0.000126935 -0.000048796 0.000075244 18 6 0.000050305 0.000054753 0.000009195 19 1 -0.000004370 0.000018656 -0.000001352 20 1 0.000008579 -0.000018846 0.000010945 21 1 -0.000001445 0.000022315 -0.000006492 22 1 0.000011564 -0.000015265 0.000005933 23 1 0.000003326 0.000006839 0.000003102 24 1 0.000000609 -0.000005188 -0.000006301 25 1 -0.000001413 0.000001304 -0.000005550 26 6 0.000033562 -0.000067806 0.000097433 27 6 0.000005250 0.000001626 0.000069256 28 1 -0.000003458 -0.000000413 -0.000003312 29 1 -0.000082437 0.000000598 0.000040648 30 1 -0.000022382 -0.000040013 -0.000025164 31 1 0.000000637 -0.000004784 0.000014528 32 1 0.000006810 -0.000010885 0.000006760 33 1 -0.000001906 0.000003790 0.000007301 34 1 -0.000002165 -0.000001179 -0.000001126 35 1 0.000008274 -0.000004022 -0.000000250 36 1 -0.000071467 0.000009644 -0.000018028 37 1 -0.000029276 -0.000054933 0.000013491 38 1 0.000000546 -0.000000607 0.000007798 39 8 -0.000053626 -0.000006697 0.000004649 40 1 0.000004201 -0.000004513 0.000008734 41 8 -0.000057369 -0.000004734 0.000073415 42 1 -0.000006645 0.000004073 0.000004677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227228 RMS 0.000053945 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 18:56:04 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 300 Point Number: 186 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445470 -0.267444 -1.177150 2 6 1.617379 -0.438163 0.653337 3 6 2.840996 -0.218744 1.291904 4 6 0.531756 -0.814654 1.449215 5 6 2.971830 -0.355723 2.666498 6 6 0.661242 -0.949794 2.824159 7 6 1.880564 -0.718388 3.440717 8 8 -0.326186 -0.513202 -1.123466 9 14 -1.658004 0.361628 -1.325904 10 1 1.127739 1.027015 -1.619433 11 6 1.517628 -1.882380 -2.093870 12 6 3.257196 0.013420 -1.647139 13 6 -2.396337 0.964058 0.270833 14 6 -3.472699 0.313855 0.879105 15 6 -1.827655 2.056774 0.932086 16 6 -3.963246 0.738533 2.107352 17 6 -2.314305 2.486941 2.158158 18 6 -3.383674 1.825498 2.747755 19 1 -3.933048 -0.531218 0.380484 20 1 -0.987754 2.577833 0.483336 21 1 -4.799698 0.224400 2.564403 22 1 -1.859948 3.335249 2.654631 23 1 -3.765179 2.158745 3.704925 24 1 3.187936 0.420584 -2.664345 25 1 3.779810 0.768372 -1.061109 26 6 2.944072 -2.211919 -2.531095 27 6 3.917399 -1.351474 -1.712658 28 1 1.980770 -0.820334 4.513897 29 1 3.717608 0.060935 0.729989 30 1 -0.426086 -1.001624 0.992768 31 1 3.154861 -3.276031 -2.423737 32 1 3.067200 -1.963361 -3.587251 33 1 4.033104 -1.772496 -0.709553 34 1 1.106632 -2.611084 -1.393474 35 1 0.814485 -1.824288 -2.922564 36 1 3.933494 -0.175027 3.129660 37 1 -0.203098 -1.232671 3.411310 38 1 4.905931 -1.334874 -2.174173 39 8 -1.225575 1.646738 -2.260246 40 1 -1.906912 2.291412 -2.463870 41 8 -2.839990 -0.534785 -2.026963 42 1 -2.566094 -1.187985 -2.674577 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 20.73130 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. Point Number187 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 18:56:04 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445215 -0.267673 -1.178310 2 6 0 1.616881 -0.437610 0.652201 3 6 0 2.839085 -0.213176 1.291529 4 6 0 0.532426 -0.819576 1.447166 5 6 0 2.969683 -0.350100 2.666155 6 6 0 0.661712 -0.954936 2.822097 7 6 0 1.879636 -0.717994 3.439516 8 8 0 -0.326375 -0.513806 -1.124858 9 14 0 -1.658281 0.361320 -1.325490 10 1 0 1.127246 1.026467 -1.621423 11 6 0 1.518072 -1.883324 -2.093620 12 6 0 3.256941 0.013216 -1.648088 13 6 0 -2.395259 0.963869 0.271836 14 6 0 -3.473929 0.316358 0.878883 15 6 0 -1.824094 2.054674 0.934121 16 6 0 -3.964387 0.741861 2.106885 17 6 0 -2.310628 2.485644 2.159948 18 6 0 -3.382400 1.826943 2.748270 19 1 0 -3.936198 -0.527159 0.379420 20 1 0 -0.982366 2.573649 0.486362 21 1 0 -4.802689 0.229870 2.562949 22 1 0 -1.854363 3.332453 2.657222 23 1 0 -3.763876 2.160861 3.705217 24 1 0 3.187930 0.418607 -2.666005 25 1 0 3.779108 0.769306 -1.063192 26 6 0 2.945080 -2.213680 -2.528544 27 6 0 3.917567 -1.351553 -1.710820 28 1 0 1.979617 -0.820212 4.512696 29 1 0 3.714643 0.069838 0.730140 30 1 0 -0.424317 -1.011223 0.989800 31 1 0 3.155760 -3.277559 -2.418775 32 1 0 3.069409 -1.967283 -3.585055 33 1 0 4.032672 -1.770693 -0.706865 34 1 0 1.105706 -2.611395 -1.393396 35 1 0 0.816184 -1.825479 -2.923404 36 1 0 3.930119 -0.165893 3.129939 37 1 0 -0.201718 -1.243153 3.408599 38 1 0 4.906431 -1.335485 -2.171634 39 8 0 -1.226544 1.646484 -2.260100 40 1 0 -1.907655 2.292018 -2.461744 41 8 0 -2.841150 -0.534810 -2.025435 42 1 0 -2.568071 -1.187495 -2.673911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846379 0.000000 3 C 2.836538 1.397460 0.000000 4 C 2.833885 1.397823 2.390109 0.000000 5 C 4.136509 2.427703 1.387588 2.765242 0.000000 6 C 4.133940 2.426607 2.762933 1.387613 2.390998 7 C 4.660024 2.813677 2.406082 2.407229 1.386230 8 O 1.789406 2.634386 3.993676 2.728798 5.026189 9 Si 3.170013 3.908482 5.234991 3.725766 6.152836 10 H 1.404369 2.748205 3.598944 3.630141 4.865474 11 C 1.858341 3.104736 3.999214 3.826255 5.207054 12 C 1.892601 2.860834 2.977785 4.206795 4.339033 13 C 4.285891 4.266859 5.461096 3.624005 6.020123 14 C 5.363871 5.151329 6.348609 4.202876 6.720018 15 C 4.532553 4.258082 5.197704 3.752028 5.635882 16 C 6.409014 5.887088 6.918391 4.805689 7.041767 17 C 5.729841 5.122894 5.878548 4.417634 6.014929 18 C 6.565920 5.874905 6.707538 4.901306 6.715297 19 H 5.608339 5.560495 6.843609 4.603714 7.276791 20 H 4.091136 3.981364 4.797726 3.838191 5.377592 21 H 7.299375 6.731075 7.759480 5.550654 7.794664 22 H 6.209624 5.503001 6.038631 4.939671 6.068995 23 H 7.541966 6.710105 7.420313 5.695614 7.261225 24 H 2.391918 3.769853 4.022800 5.050047 5.391704 25 H 2.556488 3.012382 2.719122 4.400839 3.976967 26 C 2.803510 3.877586 4.313491 4.854966 5.518916 27 C 2.751525 3.422326 3.387200 4.659942 4.589042 28 H 5.742685 3.896329 3.388672 3.389961 2.147312 29 H 2.984358 2.159672 1.077894 3.381078 2.116475 30 H 2.957823 2.146973 3.373087 1.077622 3.842718 31 H 3.677517 4.456944 4.822560 5.279115 5.870362 32 H 3.364388 4.733295 5.187582 5.751240 6.457774 33 H 3.029235 3.075747 2.800730 4.218554 3.811206 34 H 2.377933 3.028384 3.995608 3.407060 5.006777 35 H 2.422353 3.918194 4.945433 4.493800 6.169073 36 H 4.974546 3.400601 2.138303 3.847511 1.082342 37 H 4.970280 3.399108 3.845689 2.136727 3.377358 38 H 3.755919 4.427343 4.186525 5.700333 5.303412 39 O 3.460140 4.572746 5.709794 4.787405 6.772197 40 H 4.409191 5.437819 6.549397 5.560179 7.554109 41 O 4.377432 5.201271 6.585649 4.849851 7.470670 42 H 4.380566 5.398071 6.775792 5.170273 7.738491 6 7 8 9 10 6 C 0.000000 7 C 1.385889 0.000000 8 O 4.092598 5.073627 0.000000 9 Si 4.931264 6.032168 1.606260 0.000000 10 H 4.887489 5.405769 2.175324 2.879090 0.000000 11 C 5.075385 5.666068 2.493204 3.964552 2.973651 12 C 5.258810 5.321217 3.659464 4.938081 2.358598 13 C 4.419357 5.580106 2.900785 1.859476 3.999549 14 C 4.742973 6.023901 3.822465 2.856196 5.284562 15 C 4.336062 5.261398 3.616579 2.828566 4.037131 16 C 4.979100 6.169253 5.025534 4.152606 6.317121 17 C 4.594653 5.427606 4.870720 4.133593 5.314786 18 C 4.909088 5.885878 5.460724 4.660059 6.330236 19 H 5.224025 6.574536 3.910735 2.980775 5.661766 20 H 4.539775 5.267550 3.543830 2.938378 3.359613 21 H 5.597375 6.805901 5.847253 5.002454 7.301211 22 H 4.973884 5.564248 5.606477 4.972733 5.702138 23 H 5.483970 6.340949 6.503836 5.742812 7.320043 24 H 6.195777 6.346722 3.949034 5.028521 2.388946 25 H 5.271303 5.108271 4.301763 5.458978 2.722154 26 C 5.952105 6.244196 3.944911 5.410073 3.824387 27 C 5.595108 5.574990 4.365343 5.845724 3.667269 28 H 2.147824 1.082663 6.098647 6.979594 6.462521 29 H 3.840160 3.365806 4.484583 5.760112 3.624860 30 H 2.130713 3.375691 2.174579 2.960931 3.657597 31 H 6.251526 6.519159 4.630099 6.132838 4.824445 32 H 6.919064 7.233317 4.438076 5.734028 4.073129 33 H 4.947969 4.789176 4.555851 6.108611 4.135459 34 H 4.550974 5.247949 2.553987 4.059713 3.645065 35 H 5.813130 6.545548 2.502138 3.668569 3.150478 36 H 3.376365 2.145957 6.028439 7.166520 5.643869 37 H 1.082851 2.146808 4.593443 5.206487 5.676130 38 H 6.565044 6.405294 5.399367 6.833048 4.490410 39 O 6.013453 6.908309 2.601141 1.646675 2.516478 40 H 6.712922 7.630768 3.487171 2.254075 3.393875 41 O 5.995424 7.223923 2.671249 1.640778 4.283571 42 H 6.379003 7.574729 2.806888 2.246060 4.434493 11 12 13 14 15 11 C 0.000000 12 C 2.611327 0.000000 13 C 5.386655 6.044602 0.000000 14 C 6.212443 7.195977 1.396891 0.000000 15 C 5.987079 6.054111 1.398108 2.397237 0.000000 16 C 7.388721 8.171800 2.424635 1.389098 2.771228 17 C 7.199977 7.184140 2.426506 2.774922 1.387481 18 C 7.824616 8.166910 2.802154 2.405171 2.402356 19 H 6.140372 7.492932 2.146912 1.083825 3.381499 20 H 5.724780 5.392904 2.152598 3.384866 1.085508 21 H 8.130268 9.096011 3.403480 2.146896 3.854221 22 H 7.819729 7.461800 3.404824 3.857760 2.145393 23 H 8.825017 9.086370 3.885101 3.387392 3.384229 24 H 2.900851 1.097843 6.332473 7.546989 6.384200 25 H 3.634626 1.089235 6.320044 7.522191 6.085828 26 C 1.527954 2.414855 6.816022 7.695149 7.276944 27 C 2.487347 1.517550 7.010269 8.007665 7.180861 28 H 6.707208 6.346764 6.348809 6.651131 5.961491 29 H 4.075952 2.422533 6.191949 7.194335 5.887171 30 H 3.747121 4.643230 2.881159 3.327899 3.370786 31 H 2.175233 3.381331 7.486181 8.230647 8.029543 32 H 2.153619 2.776578 7.302729 8.243605 7.781096 33 H 2.873846 2.161017 7.053650 7.951065 7.185261 34 H 1.091076 3.403126 5.273733 5.891353 5.981075 35 H 1.088362 3.311272 5.320093 6.119634 6.075126 36 H 6.004424 4.828539 7.032462 7.753692 6.547022 37 H 5.800165 6.253868 4.418354 4.420283 4.430667 38 H 3.433248 2.194063 8.035686 9.069987 8.151003 39 O 4.474392 4.810796 2.870985 4.083281 3.275169 40 H 5.413373 5.703335 3.078018 4.185240 3.405175 41 O 4.563546 6.134283 2.778904 3.091918 4.061872 42 H 4.185389 6.035294 3.651802 3.962890 4.907449 16 17 18 19 20 16 C 0.000000 17 C 2.403853 0.000000 18 C 1.388339 1.388778 0.000000 19 H 2.143675 3.858722 3.385252 0.000000 20 H 3.856681 2.138438 3.381414 4.283873 0.000000 21 H 1.082996 3.385453 2.145275 2.468137 4.939674 22 H 3.386184 1.082842 2.147033 4.941561 2.459430 23 H 2.146725 2.145989 1.082947 4.279728 4.274134 24 H 8.604685 7.602408 8.629428 7.805273 5.654467 25 H 8.367309 7.100657 8.181261 7.955368 5.322443 26 C 8.829675 8.466881 9.176513 7.658498 6.887162 27 C 9.004580 8.276312 9.125560 8.168865 6.651629 28 H 6.599938 5.905109 6.234730 7.222652 6.041771 29 H 7.830361 6.647132 7.584741 7.682107 5.328263 30 H 4.105275 4.141920 4.460680 3.597248 3.662810 31 H 9.345257 9.168457 9.772503 8.104965 7.733081 32 H 9.445207 9.043142 9.804744 8.177380 7.322116 33 H 8.842119 8.159196 8.936680 8.138137 6.741491 34 H 7.014424 7.090656 7.549525 5.736524 5.897305 35 H 7.399250 7.362283 7.945828 5.931224 5.849240 36 H 8.012108 6.849705 7.588808 8.341151 6.214990 37 H 4.448867 4.462125 4.469705 4.861575 4.869995 38 H 10.065411 9.243894 10.144512 9.238688 7.551437 39 O 5.233038 4.627770 5.455643 4.362799 2.909005 40 H 5.244569 4.643266 5.434649 4.487199 3.102709 41 O 4.468514 5.188644 5.353418 2.642445 4.407575 42 H 5.341173 6.076547 6.256997 3.410373 5.162169 21 22 23 24 25 21 H 0.000000 22 H 4.281068 0.000000 23 H 2.472375 2.473290 0.000000 24 H 9.551313 7.889991 9.589345 0.000000 25 H 9.332049 7.221302 9.031653 1.743987 0.000000 26 C 9.587605 8.982562 10.149211 2.647037 3.426523 27 C 9.839150 8.621768 10.033697 2.139677 2.221854 28 H 7.134694 5.948682 6.521237 7.384338 6.070854 29 H 8.713768 6.735884 8.315751 3.454399 1.925994 30 H 4.815107 4.867531 5.346800 5.334571 5.005381 31 H 10.022801 9.724162 10.721989 3.704565 4.313152 32 H 10.227188 9.554934 10.811264 2.559525 3.788453 33 H 9.631072 8.486246 9.783136 3.056936 2.577374 34 H 7.657323 7.778100 8.513702 3.890514 4.322644 35 H 8.117652 8.054780 8.989243 3.275264 4.355710 36 H 8.760140 6.776587 8.058678 5.872431 4.298808 37 H 4.904473 4.922599 4.936018 7.152061 6.316160 38 H 10.914836 9.529734 11.042466 2.504893 2.632422 39 O 6.169069 5.236096 6.502895 4.600002 5.220975 40 H 6.154772 5.223902 6.441596 5.432898 6.050940 41 O 5.048330 6.152784 6.399878 6.137518 6.815749 42 H 5.867465 7.025688 7.303062 5.975882 6.834483 26 27 28 29 30 26 C 0.000000 27 C 1.535470 0.000000 28 H 7.242439 6.539887 0.000000 29 H 4.052863 2.831928 4.255612 0.000000 30 H 5.017716 5.124561 4.269212 4.285686 0.000000 31 H 1.090080 2.188847 7.447627 4.629587 5.437978 32 H 1.091964 2.147383 8.250878 4.815298 5.835192 33 H 2.167397 1.094008 5.688784 2.356624 4.829101 34 H 2.197734 3.097503 6.233296 4.301740 3.252867 35 H 2.199729 3.363561 7.593399 5.034051 4.185095 36 H 6.097717 4.983863 2.478832 2.420957 4.925026 37 H 6.789251 6.571812 2.481155 4.923004 2.440068 38 H 2.178419 1.091082 7.315191 3.437380 6.206181 39 O 5.689936 5.979282 7.888905 5.986876 4.274205 40 H 6.622297 6.911781 8.569695 6.836406 5.002485 41 O 6.045839 6.815153 8.128247 7.137031 3.893545 42 H 5.609725 6.558808 8.512560 7.255408 4.248474 31 32 33 34 35 31 H 0.000000 32 H 1.756271 0.000000 33 H 2.443411 3.041464 0.000000 34 H 2.387027 3.012371 3.121736 0.000000 35 H 2.799428 2.352640 3.906641 1.744251 0.000000 36 H 6.408612 7.005495 4.160163 5.866715 7.006694 37 H 7.026361 7.754730 5.928356 5.161453 6.439681 38 H 2.626325 2.402410 1.760230 4.084007 4.187526 39 O 6.593631 5.768018 6.461347 4.931542 4.082554 40 H 7.527297 6.646401 7.407612 5.853646 4.958449 41 O 6.606081 6.278463 7.107423 4.504370 3.980988 42 H 6.098828 5.763630 6.912250 4.142927 3.452891 36 37 38 39 40 36 H 0.000000 37 H 4.279044 0.000000 38 H 5.516140 7.565759 0.000000 39 O 7.676484 6.444720 6.820070 0.000000 40 H 8.449133 7.061769 7.724941 0.959837 0.000000 41 O 8.518454 6.082522 7.790216 2.723979 3.008776 42 H 8.772389 6.526841 7.492821 3.162652 3.547981 41 42 41 O 0.000000 42 H 0.959735 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3782819 0.2108602 0.1548736 Leave Link 202 at Sat Mar 3 18:56:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.0662748167 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031851566 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.0630896601 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.79% GePol: Cavity surface area = 389.534 Ang**2 GePol: Cavity volume = 489.679 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152320612 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.0478575989 Hartrees. Leave Link 301 at Sat Mar 3 18:56:05 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44598 LenP2D= 96432. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 18:56:08 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 18:56:08 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 -0.000015 0.000040 Rot= 1.000000 0.000071 -0.000045 0.000022 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46103428636 Leave Link 401 at Sat Mar 3 18:56:16 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2058 286. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-12 for 2736 1479. E= -1479.00467014018 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00467014018 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 4.01D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.68D-04 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1479.00472487143 Delta-E= -0.000054731252 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00472487143 IErMin= 2 ErrMin= 6.48D-05 ErrMax= 6.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 4.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=1.32D-04 DE=-5.47D-05 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.24D-06 CP: 1.00D+00 1.11D+00 E= -1479.00472837776 Delta-E= -0.000003506327 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00472837776 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.307D-01 0.988D+00 Coeff: -0.183D-01 0.307D-01 0.988D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=4.25D-05 DE=-3.51D-06 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 1.12D+00 1.08D+00 E= -1479.00472852698 Delta-E= -0.000000149223 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00472852698 IErMin= 4 ErrMin= 7.82D-06 ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.116D+00 0.543D+00 0.570D+00 Coeff: 0.249D-02-0.116D+00 0.543D+00 0.570D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.33D-05 DE=-1.49D-07 OVMax= 7.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.12D+00 1.17D+00 7.10D-01 E= -1479.00472860645 Delta-E= -0.000000079472 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00472860645 IErMin= 5 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 8.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.461D-01 0.949D-01 0.199D+00 0.750D+00 Coeff: 0.268D-02-0.461D-01 0.949D-01 0.199D+00 0.750D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=7.52D-06 DE=-7.95D-08 OVMax= 1.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.46D-01 8.46D-01 E= -1479.00472860955 Delta-E= -0.000000003096 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00472860955 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.646D-02-0.892D-02 0.235D-01 0.246D+00 0.746D+00 Coeff: 0.695D-03-0.646D-02-0.892D-02 0.235D-01 0.246D+00 0.746D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.68D-06 DE=-3.10D-09 OVMax= 4.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.53D-01 9.12D-01 CP: 9.42D-01 E= -1479.00472860968 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00472860968 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-04 0.377D-02-0.182D-01-0.171D-01 0.959D-02 0.338D+00 Coeff-Com: 0.684D+00 Coeff: -0.572D-04 0.377D-02-0.182D-01-0.171D-01 0.959D-02 0.338D+00 Coeff: 0.684D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=4.70D-07 DE=-1.32D-10 OVMax= 1.91D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00472861 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473734681412D+03 PE=-7.573547956630D+03 EE= 2.573760689009D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 19:10:28 2018, MaxMem= 3087007744 cpu: 10161.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:10:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48299519D+02 Leave Link 801 at Sat Mar 3 19:10:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:10:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:10:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:10:29 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:10:29 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44598 LenP2D= 96432. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 19:10:51 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:10:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:15:35 2018, MaxMem= 3087007744 cpu: 3405.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.50305916D-01-1.57552408D-01 1.20792314D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027224 -0.000023875 -0.000109806 2 6 -0.000085538 -0.000010989 -0.000017180 3 6 -0.000151226 0.000163035 0.000027353 4 6 -0.000020307 -0.000201561 -0.000128250 5 6 -0.000177396 0.000176476 -0.000026221 6 6 -0.000064464 -0.000235961 0.000002817 7 6 -0.000085553 -0.000014552 -0.000059832 8 8 -0.000008784 -0.000027180 -0.000069455 9 14 -0.000021493 -0.000028913 0.000036251 10 1 -0.000000319 -0.000001722 -0.000006357 11 6 0.000016751 -0.000035638 0.000006499 12 6 -0.000013822 -0.000018081 -0.000032657 13 6 0.000036212 -0.000004392 0.000042783 14 6 -0.000038803 0.000094939 -0.000016810 15 6 0.000132425 -0.000084447 0.000066796 16 6 -0.000040525 0.000130219 -0.000008290 17 6 0.000131181 -0.000050852 0.000075812 18 6 0.000052747 0.000051420 0.000011572 19 1 -0.000003988 0.000018665 -0.000001033 20 1 0.000009763 -0.000018051 0.000010431 21 1 -0.000002303 0.000021261 -0.000005721 22 1 0.000012264 -0.000014664 0.000006297 23 1 0.000003264 0.000006530 0.000003721 24 1 -0.000000882 -0.000000283 -0.000016972 25 1 0.000006190 0.000015723 0.000002390 26 6 0.000031540 -0.000066037 0.000095521 27 6 0.000005629 -0.000003981 0.000064988 28 1 0.000005196 0.000004007 -0.000007078 29 1 0.000070600 0.000076893 -0.000044856 30 1 0.000105905 0.000011057 0.000025183 31 1 0.000001791 -0.000009345 0.000014512 32 1 0.000006610 -0.000010066 0.000001669 33 1 -0.000001595 0.000001365 0.000016607 34 1 -0.000002477 -0.000001639 -0.000000017 35 1 0.000007191 -0.000003677 -0.000000608 36 1 0.000071071 0.000062618 0.000039597 37 1 0.000153602 0.000042234 -0.000095410 38 1 0.000000912 -0.000001311 0.000006713 39 8 -0.000052539 -0.000006797 0.000004099 40 1 0.000002710 -0.000002773 0.000008291 41 8 -0.000057580 -0.000004472 0.000071497 42 1 -0.000006734 0.000004819 0.000005153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235961 RMS 0.000061131 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:15:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 300 Point Number: 187 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445215 -0.267673 -1.178310 2 6 1.616881 -0.437610 0.652201 3 6 2.839085 -0.213176 1.291529 4 6 0.532426 -0.819576 1.447166 5 6 2.969683 -0.350100 2.666155 6 6 0.661712 -0.954936 2.822097 7 6 1.879636 -0.717994 3.439516 8 8 -0.326375 -0.513806 -1.124858 9 14 -1.658281 0.361320 -1.325490 10 1 1.127246 1.026467 -1.621423 11 6 1.518072 -1.883324 -2.093620 12 6 3.256941 0.013216 -1.648088 13 6 -2.395259 0.963869 0.271836 14 6 -3.473929 0.316358 0.878883 15 6 -1.824094 2.054674 0.934121 16 6 -3.964387 0.741861 2.106885 17 6 -2.310628 2.485644 2.159948 18 6 -3.382400 1.826943 2.748270 19 1 -3.936198 -0.527159 0.379420 20 1 -0.982366 2.573649 0.486362 21 1 -4.802689 0.229870 2.562949 22 1 -1.854363 3.332453 2.657222 23 1 -3.763876 2.160861 3.705217 24 1 3.187930 0.418607 -2.666005 25 1 3.779108 0.769306 -1.063192 26 6 2.945080 -2.213680 -2.528544 27 6 3.917567 -1.351553 -1.710820 28 1 1.979617 -0.820212 4.512696 29 1 3.714643 0.069838 0.730140 30 1 -0.424317 -1.011223 0.989800 31 1 3.155760 -3.277559 -2.418775 32 1 3.069409 -1.967283 -3.585055 33 1 4.032672 -1.770693 -0.706865 34 1 1.105706 -2.611395 -1.393396 35 1 0.816184 -1.825479 -2.923404 36 1 3.930119 -0.165893 3.129939 37 1 -0.201718 -1.243153 3.408599 38 1 4.906431 -1.335485 -2.171634 39 8 -1.226544 1.646484 -2.260100 40 1 -1.907655 2.292018 -2.461744 41 8 -2.841150 -0.534810 -2.025435 42 1 -2.568071 -1.187495 -2.673911 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11137 NET REACTION COORDINATE UP TO THIS POINT = 20.84267 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. Point Number188 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:15:36 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444950 -0.267913 -1.179461 2 6 0 1.616375 -0.437599 0.651020 3 6 0 2.837215 -0.207623 1.291181 4 6 0 0.533151 -0.824369 1.445089 5 6 0 2.967513 -0.344602 2.665835 6 6 0 0.662190 -0.959833 2.820021 7 6 0 1.878594 -0.718133 3.438291 8 8 0 -0.326571 -0.514372 -1.126238 9 14 0 -1.658566 0.361019 -1.325107 10 1 0 1.126736 1.025964 -1.623248 11 6 0 1.518506 -1.884233 -2.093416 12 6 0 3.256620 0.013058 -1.649173 13 6 0 -2.394209 0.963687 0.272812 14 6 0 -3.475173 0.318873 0.878640 15 6 0 -1.820515 2.052529 0.936173 16 6 0 -3.965504 0.745163 2.106426 17 6 0 -2.306883 2.484258 2.161791 18 6 0 -3.381066 1.828312 2.748826 19 1 0 -3.939393 -0.523049 0.378312 20 1 0 -0.976916 2.569377 0.489438 21 1 0 -4.805678 0.235344 2.561489 22 1 0 -1.848636 3.329502 2.659913 23 1 0 -3.762481 2.162879 3.705573 24 1 0 3.187637 0.416410 -2.667961 25 1 0 3.778393 0.770612 -1.065737 26 6 0 2.946115 -2.215481 -2.525909 27 6 0 3.917703 -1.351608 -1.708863 28 1 0 1.978404 -0.819996 4.511508 29 1 0 3.711960 0.081295 0.730429 30 1 0 -0.422305 -1.018584 0.987007 31 1 0 3.156661 -3.279137 -2.413576 32 1 0 3.071754 -1.971371 -3.582809 33 1 0 4.032054 -1.768664 -0.703912 34 1 0 1.104667 -2.611663 -1.393414 35 1 0 0.817950 -1.826582 -2.924355 36 1 0 3.926952 -0.154630 3.130507 37 1 0 -0.200066 -1.250253 3.405875 38 1 0 4.906955 -1.336162 -2.168863 39 8 0 -1.227524 1.646266 -2.259951 40 1 0 -1.908393 2.292715 -2.459510 41 8 0 -2.842311 -0.534808 -2.023956 42 1 0 -2.570066 -1.187011 -2.673260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846305 0.000000 3 C 2.836566 1.397549 0.000000 4 C 2.833599 1.397680 2.390140 0.000000 5 C 4.136470 2.427695 1.387593 2.765233 0.000000 6 C 4.133682 2.426471 2.762952 1.387602 2.390983 7 C 4.659869 2.813599 2.406170 2.407147 1.386347 8 O 1.789375 2.634308 3.993439 2.728909 5.025896 9 Si 3.169950 3.907442 5.232625 3.725957 6.150295 10 H 1.404395 2.748465 3.597412 3.631909 4.864478 11 C 1.858283 3.103910 4.000689 3.822991 5.207740 12 C 1.892543 2.860836 2.978301 4.206307 4.339446 13 C 4.285450 4.265141 5.456816 3.625026 6.015500 14 C 5.365418 5.152467 6.347726 4.206486 6.718814 15 C 4.530300 4.253735 5.189293 3.751704 5.627004 16 C 6.410646 5.888506 6.917326 4.810269 7.040401 17 C 5.728408 5.119729 5.870769 4.418876 6.006310 18 C 6.566280 5.874483 6.703489 4.904848 6.710655 19 H 5.610963 5.563113 6.845088 4.607869 7.278045 20 H 4.086670 3.974062 4.785615 3.835503 5.365305 21 H 7.301941 6.733907 7.760394 5.556298 7.795494 22 H 6.207245 5.498454 6.028422 4.939974 6.057587 23 H 7.542523 6.710057 7.416505 5.699640 7.256813 24 H 2.391838 3.770123 4.023309 5.050050 5.392306 25 H 2.556643 3.013528 2.719894 4.402250 3.978172 26 C 2.803469 3.875817 4.314340 4.850404 5.518592 27 C 2.751212 3.420610 3.387687 4.656241 4.588563 28 H 5.742517 3.896237 3.388666 3.389941 2.147287 29 H 2.984788 2.160332 1.078469 3.381684 2.116928 30 H 2.956980 2.146310 3.372632 1.077245 3.842340 31 H 3.677019 4.454051 4.823014 5.272380 5.869215 32 H 3.365166 4.732430 5.188602 5.748032 6.457770 33 H 3.028450 3.072960 2.800872 4.213338 3.810039 34 H 2.377968 3.027889 3.998522 3.402668 5.008718 35 H 2.422237 3.917915 4.946635 4.491946 6.169854 36 H 4.974836 3.400984 2.138564 3.847995 1.082836 37 H 4.969545 3.398395 3.845007 2.136274 3.376598 38 H 3.755735 4.425729 4.186804 5.696731 5.302729 39 O 3.460297 4.572090 5.706973 4.788667 6.769436 40 H 4.409110 5.436359 6.545240 5.560867 7.549772 41 O 4.377786 5.200464 6.584390 4.848903 7.468893 42 H 4.381385 5.398031 6.776037 5.169358 7.738240 6 7 8 9 10 6 C 0.000000 7 C 1.385755 0.000000 8 O 4.092560 5.073382 0.000000 9 Si 4.930785 6.030426 1.606259 0.000000 10 H 4.888950 5.406139 2.175260 2.879053 0.000000 11 C 5.072441 5.664737 2.493243 3.965507 2.973851 12 C 5.258448 5.321267 3.659358 4.938132 2.358613 13 C 4.419251 5.577242 2.901229 1.859496 3.999497 14 C 4.745715 6.024120 3.824594 2.856280 5.285545 15 C 4.334401 5.255528 3.615853 2.828572 4.036181 16 C 4.983149 6.169974 5.027760 4.152703 6.318245 17 C 4.594608 5.422452 4.870785 4.133632 5.314403 18 C 4.911897 5.884196 5.462072 4.660138 6.330803 19 H 5.227550 6.576511 3.913595 2.980836 5.663156 20 H 4.535814 5.259030 3.541591 2.938378 3.357218 21 H 5.602934 6.808627 5.850112 5.002573 7.302783 22 H 4.972753 5.557109 5.605978 4.972766 5.701279 23 H 5.487553 6.339827 6.505347 5.742900 7.320747 24 H 6.195956 6.347211 3.948788 5.029116 2.389623 25 H 5.272976 5.109977 4.301811 5.458531 2.721638 26 C 5.947431 6.241261 3.945038 5.411410 3.825167 27 C 5.591301 5.572473 4.365121 5.845950 3.667380 28 H 2.147814 1.082651 6.098401 6.977709 6.462827 29 H 3.840760 3.366427 4.484615 5.757258 3.621544 30 H 2.130615 3.375382 2.174672 2.962688 3.659663 31 H 6.244366 6.514334 4.629695 6.133671 4.824843 32 H 6.915594 7.231188 4.439167 5.737002 4.075168 33 H 4.942499 4.785275 4.555131 6.107748 4.134731 34 H 4.547237 5.246884 2.553126 4.059182 3.644947 35 H 5.811486 6.544990 2.503007 3.671011 3.150436 36 H 3.376896 2.146634 6.028413 7.163547 5.642092 37 H 1.082152 2.145934 4.593210 5.206305 5.677468 38 H 6.561145 6.402586 5.399278 6.833623 4.490812 39 O 6.014057 6.907121 2.601034 1.646690 2.516487 40 H 6.712705 7.628272 3.487049 2.254048 3.393523 41 O 5.993854 7.221959 2.671191 1.640777 4.283679 42 H 6.377713 7.573736 2.806953 2.246051 4.434651 11 12 13 14 15 11 C 0.000000 12 C 2.611150 0.000000 13 C 5.386931 6.043971 0.000000 14 C 6.214791 7.197249 1.396888 0.000000 15 C 5.985446 6.051508 1.398124 2.397242 0.000000 16 C 7.390992 8.173100 2.424635 1.389102 2.771223 17 C 7.198896 7.182119 2.426520 2.774936 1.387473 18 C 7.825350 8.166787 2.802161 2.405174 2.402354 19 H 6.144178 7.495379 2.146883 1.083817 3.381487 20 H 5.721268 5.388065 2.152647 3.384899 1.085525 21 H 8.133638 9.098337 3.403485 2.146906 3.854221 22 H 7.817596 7.458596 3.404846 3.857777 2.145397 23 H 8.825883 9.086408 3.885109 3.387396 3.384226 24 H 2.899837 1.097898 6.332825 7.548571 6.383436 25 H 3.634751 1.089281 6.319020 7.523223 6.082658 26 C 1.528019 2.414843 6.816085 7.697197 7.274798 27 C 2.487511 1.517534 7.009127 8.008763 7.177152 28 H 6.705903 6.346794 6.345693 6.651034 5.955351 29 H 4.080274 2.423736 6.186545 7.192585 5.876765 30 H 3.742339 4.642005 2.885807 3.334747 3.374805 31 H 2.175273 3.381250 7.485346 8.231985 8.026193 32 H 2.153709 2.776884 7.304597 8.246938 7.781212 33 H 2.874369 2.160868 7.051000 7.951147 7.179412 34 H 1.091064 3.403744 5.272720 5.892809 5.978156 35 H 1.088376 3.310208 5.322166 6.123450 6.075580 36 H 6.006789 4.829369 7.026673 7.751552 6.536056 37 H 5.796346 6.252850 4.419488 4.424409 4.430988 38 H 3.433315 2.194101 8.034804 9.071189 8.147596 39 O 4.475806 4.811233 2.870881 4.082236 3.275957 40 H 5.415215 5.703582 3.076998 4.182594 3.405301 41 O 4.565359 6.134947 2.778746 3.091010 4.062111 42 H 4.187930 6.036488 3.651817 3.962688 4.907591 16 17 18 19 20 16 C 0.000000 17 C 2.403860 0.000000 18 C 1.388330 1.388792 0.000000 19 H 2.143692 3.858727 3.385257 0.000000 20 H 3.856691 2.138416 3.381413 4.283890 0.000000 21 H 1.083001 3.385462 2.145265 2.468172 4.939690 22 H 3.386191 1.082845 2.147049 4.941570 2.459400 23 H 2.146721 2.145999 1.082948 4.279739 4.274124 24 H 8.606409 7.602121 8.630348 7.807491 5.652250 25 H 8.368465 7.098176 8.180921 7.957579 5.316680 26 C 8.831444 8.464990 9.176509 7.662183 6.883121 27 C 9.005433 8.272926 9.124413 8.171705 6.645596 28 H 6.600317 5.899403 6.232535 7.224390 6.033143 29 H 7.827997 6.636980 7.578721 7.683255 5.313585 30 H 4.113169 4.147488 4.468007 3.603605 3.664510 31 H 9.346157 9.165207 9.771300 8.108307 7.727811 32 H 9.448277 9.043384 9.806430 8.181949 7.320745 33 H 8.841847 8.153632 8.933867 8.140438 6.732939 34 H 7.015967 7.088481 7.549393 5.739675 5.892478 35 H 7.402976 7.363206 7.948268 5.936254 5.848075 36 H 8.009321 6.838336 7.581877 8.342043 6.200273 37 H 4.455196 4.464638 4.475269 4.865956 4.868129 38 H 10.066306 9.240651 10.143414 9.241597 7.545842 39 O 5.231994 4.628071 5.455157 4.361260 2.911027 40 H 5.241602 4.642402 5.432421 4.484051 3.104913 41 O 4.467655 5.188633 5.352947 2.640950 4.408267 42 H 5.340967 6.076610 6.256909 3.409984 5.162483 21 22 23 24 25 21 H 0.000000 22 H 4.281075 0.000000 23 H 2.472363 2.473301 0.000000 24 H 9.553692 7.889004 9.590424 0.000000 25 H 9.334322 7.217468 9.031533 1.744010 0.000000 26 C 9.590540 8.979377 10.149220 2.646765 3.426593 27 C 9.841326 8.616824 10.032595 2.139802 2.221899 28 H 7.137233 5.940789 6.519574 7.384830 6.072532 29 H 8.713591 6.722647 8.309738 3.454891 1.925041 30 H 4.823411 4.872257 5.354352 5.333824 5.006081 31 H 10.025054 9.719434 10.720730 3.704421 4.313199 32 H 10.231125 9.554112 10.812923 2.559663 3.788596 33 H 9.632466 8.478746 9.780356 3.056972 2.577438 34 H 7.660215 7.774889 8.513815 3.890046 4.323883 35 H 8.122267 8.054807 8.991779 3.272946 4.354779 36 H 8.759834 6.761512 8.051641 5.873236 4.299605 37 H 4.912398 4.924266 4.942680 7.151628 6.317226 38 H 10.917010 9.524888 11.041350 2.505326 2.632306 39 O 6.167672 5.236805 6.502336 4.601377 5.220357 40 H 6.151217 5.223694 6.439157 5.434474 6.049706 41 O 5.047202 6.152959 6.399353 6.138390 6.815866 42 H 5.867167 7.025815 7.302953 5.976800 6.835156 26 27 28 29 30 26 C 0.000000 27 C 1.535521 0.000000 28 H 7.239412 6.537317 0.000000 29 H 4.057763 2.836492 4.256066 0.000000 30 H 5.011925 5.119989 4.269069 4.285757 0.000000 31 H 1.090097 2.188874 7.442611 4.635259 5.429831 32 H 1.091976 2.147419 8.248578 4.819474 5.830906 33 H 2.167621 1.094047 5.684897 2.362656 4.823188 34 H 2.197825 3.098453 6.232302 4.308214 3.245912 35 H 2.199792 3.363255 7.592886 5.037135 4.182086 36 H 6.099524 4.985213 2.479257 2.421209 4.925144 37 H 6.783523 6.567103 2.480580 4.922903 2.440079 38 H 2.178434 1.091081 7.312332 3.441380 6.201724 39 O 5.692371 5.980326 7.887527 5.982475 4.276978 40 H 6.625292 6.912883 8.566869 6.830407 5.005161 41 O 6.048346 6.816467 8.126064 7.136153 3.893117 42 H 5.613173 6.561120 8.511414 7.256552 4.247210 31 32 33 34 35 31 H 0.000000 32 H 1.756293 0.000000 33 H 2.443520 3.041597 0.000000 34 H 2.386825 3.012118 3.123404 0.000000 35 H 2.800068 2.352479 3.906940 1.744230 0.000000 36 H 6.410363 7.007177 4.161601 5.870960 7.008757 37 H 7.017835 7.750259 5.921988 5.156447 6.437416 38 H 2.626511 2.402227 1.760282 4.084803 4.187032 39 O 6.595777 5.772438 6.461127 4.931527 4.084858 40 H 7.530101 6.651774 7.407148 5.853889 4.961617 41 O 6.608390 6.282507 7.107869 4.504392 3.984584 42 H 6.102445 5.768243 6.914090 4.143827 3.456986 36 37 38 39 40 36 H 0.000000 37 H 4.278843 0.000000 38 H 5.517223 7.560869 0.000000 39 O 7.672606 6.445702 6.821657 0.000000 40 H 8.443284 7.062134 7.726719 0.959846 0.000000 41 O 8.516804 6.080821 7.791937 2.724025 3.009452 42 H 8.772728 6.525088 7.495498 3.162388 3.548520 41 42 41 O 0.000000 42 H 0.959730 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3783635 0.2108755 0.1549168 Leave Link 202 at Sat Mar 3 19:15:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.1438026281 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031862521 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.1406163760 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3505 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.85% GePol: Cavity surface area = 389.537 Ang**2 GePol: Cavity volume = 489.663 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152348816 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.1253814943 Hartrees. Leave Link 301 at Sat Mar 3 19:15:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44602 LenP2D= 96442. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 19:15:40 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:15:40 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000017 0.000042 0.000045 Rot= 1.000000 0.000077 -0.000047 0.000019 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46105010755 Leave Link 401 at Sat Mar 3 19:15:48 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2626 674. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 9.66D-15 for 1290 1263. E= -1479.00468947130 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00468947130 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=4.84D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00474436319 Delta-E= -0.000054891891 Rises=F Damp=F DIIS: error= 6.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00474436319 IErMin= 2 ErrMin= 6.32D-05 ErrMax= 6.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=1.15D-04 DE=-5.49D-05 OVMax= 4.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.12D+00 E= -1479.00474779099 Delta-E= -0.000003427798 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00474779099 IErMin= 3 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.209D+00 0.826D+00 Coeff: -0.350D-01 0.209D+00 0.826D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=5.04D-05 DE=-3.43D-06 OVMax= 2.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.91D-07 CP: 1.00D+00 1.13D+00 1.00D+00 E= -1479.00474797219 Delta-E= -0.000000181197 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00474797219 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.116D+00 0.485D+00 0.629D+00 Coeff: 0.200D-02-0.116D+00 0.485D+00 0.629D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=2.68D-05 DE=-1.81D-07 OVMax= 1.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.14D+00 1.14D+00 7.04D-01 E= -1479.00474812949 Delta-E= -0.000000157301 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00474812949 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.490D-01 0.891D-01 0.180D+00 0.777D+00 Coeff: 0.275D-02-0.490D-01 0.891D-01 0.180D+00 0.777D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=7.99D-06 DE=-1.57D-07 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.52D-01 8.59D-01 E= -1479.00474813220 Delta-E= -0.000000002711 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00474813220 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.129D-01 0.244D-02 0.327D-01 0.343D+00 0.634D+00 Coeff: 0.107D-02-0.129D-01 0.244D-02 0.327D-01 0.343D+00 0.634D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=2.40D-06 DE=-2.71D-09 OVMax= 4.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 1.00D+00 1.14D+00 1.17D+00 7.53D-01 9.21D-01 CP: 8.30D-01 E= -1479.00474813266 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00474813266 IErMin= 7 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.352D-02-0.162D-01-0.189D-01 0.150D-01 0.278D+00 Coeff-Com: 0.739D+00 Coeff: -0.230D-04 0.352D-02-0.162D-01-0.189D-01 0.150D-01 0.278D+00 Coeff: 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=6.42D-07 DE=-4.60D-10 OVMax= 1.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.14D+00 1.17D+00 7.57D-01 9.30D-01 CP: 9.25D-01 9.21D-01 E= -1479.00474813274 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00474813274 IErMin= 8 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-04 0.235D-02-0.727D-02-0.101D-01-0.136D-01 0.813D-01 Coeff-Com: 0.315D+00 0.632D+00 Coeff: -0.753D-04 0.235D-02-0.727D-02-0.101D-01-0.136D-01 0.813D-01 Coeff: 0.315D+00 0.632D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=1.66D-07 DE=-8.09D-11 OVMax= 6.06D-07 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00474813 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473734516227D+03 PE=-7.573703366440D+03 EE= 2.573838720586D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 19:31:53 2018, MaxMem= 3087007744 cpu: 11507.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47836110D+02 Leave Link 801 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:31:54 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44602 LenP2D= 96442. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 19:32:16 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:32:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:37:01 2018, MaxMem= 3087007744 cpu: 3402.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49909778D-01-1.55512692D-01 1.22122527D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027654 -0.000026615 -0.000113060 2 6 0.000078328 0.000059432 -0.000036516 3 6 0.000087691 0.000296895 -0.000133300 4 6 0.000168169 -0.000125041 -0.000029062 5 6 0.000061677 0.000262981 0.000087226 6 6 0.000200545 -0.000076986 -0.000206548 7 6 0.000109705 0.000069145 -0.000077800 8 8 -0.000013068 -0.000031145 -0.000068980 9 14 -0.000025863 -0.000021878 0.000031425 10 1 -0.000001390 -0.000000807 -0.000004907 11 6 0.000014838 -0.000039894 0.000001548 12 6 -0.000000512 0.000000851 -0.000039420 13 6 0.000040017 -0.000004424 0.000042946 14 6 -0.000040188 0.000096582 -0.000018060 15 6 0.000138467 -0.000087490 0.000065958 16 6 -0.000041514 0.000132080 -0.000006472 17 6 0.000135367 -0.000054123 0.000079714 18 6 0.000056936 0.000050386 0.000012787 19 1 -0.000003372 0.000017398 -0.000000978 20 1 0.000004517 -0.000018831 0.000010378 21 1 0.000001019 0.000020503 -0.000006144 22 1 0.000008922 -0.000016555 0.000004381 23 1 0.000003453 0.000005227 0.000003533 24 1 0.000002687 -0.000009815 0.000006468 25 1 -0.000009237 -0.000015642 -0.000012621 26 6 0.000034016 -0.000073130 0.000100891 27 6 0.000003515 0.000002718 0.000076788 28 1 -0.000013341 -0.000005085 0.000001582 29 1 -0.000254375 -0.000090321 0.000137294 30 1 -0.000151213 -0.000087311 -0.000073713 31 1 -0.000001844 0.000001688 0.000012178 32 1 0.000005918 -0.000010498 0.000012482 33 1 -0.000002523 0.000004981 -0.000004395 34 1 -0.000001601 -0.000000362 -0.000002803 35 1 0.000009154 -0.000003593 0.000000727 36 1 -0.000230527 -0.000055304 -0.000083438 37 1 -0.000231262 -0.000156597 0.000134542 38 1 -0.000000549 -0.000000034 0.000008143 39 8 -0.000057547 -0.000002532 0.000003270 40 1 0.000007107 -0.000007126 0.000008846 41 8 -0.000058948 -0.000002538 0.000072059 42 1 -0.000005519 0.000002812 0.000003051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296895 RMS 0.000080224 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:37:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 300 Point Number: 188 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444950 -0.267913 -1.179461 2 6 1.616375 -0.437599 0.651020 3 6 2.837215 -0.207623 1.291181 4 6 0.533151 -0.824369 1.445089 5 6 2.967513 -0.344602 2.665835 6 6 0.662190 -0.959833 2.820021 7 6 1.878594 -0.718133 3.438291 8 8 -0.326571 -0.514372 -1.126238 9 14 -1.658566 0.361019 -1.325107 10 1 1.126736 1.025964 -1.623248 11 6 1.518506 -1.884233 -2.093416 12 6 3.256620 0.013058 -1.649173 13 6 -2.394209 0.963687 0.272812 14 6 -3.475173 0.318873 0.878640 15 6 -1.820515 2.052529 0.936173 16 6 -3.965504 0.745163 2.106426 17 6 -2.306883 2.484258 2.161791 18 6 -3.381066 1.828312 2.748826 19 1 -3.939393 -0.523049 0.378312 20 1 -0.976916 2.569377 0.489438 21 1 -4.805678 0.235344 2.561489 22 1 -1.848636 3.329502 2.659913 23 1 -3.762481 2.162879 3.705573 24 1 3.187637 0.416410 -2.667961 25 1 3.778393 0.770612 -1.065737 26 6 2.946115 -2.215481 -2.525909 27 6 3.917703 -1.351608 -1.708863 28 1 1.978404 -0.819996 4.511508 29 1 3.711960 0.081295 0.730429 30 1 -0.422305 -1.018584 0.987007 31 1 3.156661 -3.279137 -2.413576 32 1 3.071754 -1.971371 -3.582809 33 1 4.032054 -1.768664 -0.703912 34 1 1.104667 -2.611663 -1.393414 35 1 0.817950 -1.826582 -2.924355 36 1 3.926952 -0.154630 3.130507 37 1 -0.200066 -1.250253 3.405875 38 1 4.906955 -1.336162 -2.168863 39 8 -1.227524 1.646266 -2.259951 40 1 -1.908393 2.292715 -2.459510 41 8 -2.842311 -0.534808 -2.023956 42 1 -2.570066 -1.187011 -2.673260 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11101 NET REACTION COORDINATE UP TO THIS POINT = 20.95369 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. Point Number189 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:37:02 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444716 -0.268100 -1.180599 2 6 0 1.615866 -0.436446 0.649973 3 6 0 2.835215 -0.202249 1.290813 4 6 0 0.533740 -0.829012 1.443128 5 6 0 2.965324 -0.339073 2.665505 6 6 0 0.662592 -0.964802 2.818035 7 6 0 1.877711 -0.717162 3.437159 8 8 0 -0.326762 -0.514926 -1.127604 9 14 0 -1.658830 0.360766 -1.324752 10 1 0 1.126312 1.025383 -1.625440 11 6 0 1.518893 -1.885104 -2.093231 12 6 0 3.256458 0.012755 -1.649941 13 6 0 -2.393178 0.963467 0.273748 14 6 0 -3.476392 0.321307 0.878363 15 6 0 -1.816998 2.050337 0.938187 16 6 0 -3.966550 0.748320 2.105972 17 6 0 -2.303176 2.482772 2.163622 18 6 0 -3.379684 1.829526 2.749402 19 1 0 -3.942613 -0.518958 0.377121 20 1 0 -0.971515 2.565033 0.492506 21 1 0 -4.808585 0.240684 2.560032 22 1 0 -1.842900 3.326380 2.662646 23 1 0 -3.760972 2.164690 3.705990 24 1 0 3.187951 0.414567 -2.669293 25 1 0 3.777782 0.771094 -1.067331 26 6 0 2.947031 -2.217236 -2.523428 27 6 0 3.917847 -1.351785 -1.707102 28 1 0 1.977203 -0.819974 4.510335 29 1 0 3.708582 0.087476 0.730470 30 1 0 -0.420742 -1.029910 0.983894 31 1 0 3.157388 -3.280652 -2.408630 32 1 0 3.073909 -1.975341 -3.580662 33 1 0 4.031655 -1.767156 -0.701440 34 1 0 1.103596 -2.611942 -1.393505 35 1 0 0.819641 -1.827573 -2.925278 36 1 0 3.923229 -0.147865 3.130545 37 1 0 -0.199013 -1.263715 3.403226 38 1 0 4.907414 -1.336840 -2.166421 39 8 0 -1.228443 1.646092 -2.259810 40 1 0 -1.909042 2.293503 -2.457189 41 8 0 -2.843407 -0.534771 -2.022582 42 1 0 -2.571991 -1.186424 -2.672785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846247 0.000000 3 C 2.836495 1.397260 0.000000 4 C 2.833451 1.397927 2.390151 0.000000 5 C 4.136399 2.427527 1.387597 2.765293 0.000000 6 C 4.133545 2.426600 2.763003 1.387593 2.391104 7 C 4.659703 2.813497 2.405982 2.407266 1.386111 8 O 1.789376 2.634340 3.993070 2.729062 5.025578 9 Si 3.169898 3.906242 5.230164 3.726137 6.147742 10 H 1.404408 2.748474 3.596103 3.634010 4.863734 11 C 1.858251 3.103736 4.002056 3.819907 5.208448 12 C 1.892504 2.860582 2.978541 4.205810 4.339540 13 C 4.285010 4.263067 5.452468 3.625918 6.010878 14 C 5.366939 5.153392 6.346701 4.209911 6.717565 15 C 4.528044 4.248731 5.180886 3.751211 5.618141 16 C 6.412212 5.889565 6.916074 4.814556 7.038919 17 C 5.726937 5.115844 5.862951 4.419854 5.997648 18 C 6.566566 5.873479 6.699296 4.908062 6.705892 19 H 5.613621 5.565784 6.846466 4.611967 7.279330 20 H 4.082168 3.965881 4.773503 3.832625 5.352985 21 H 7.304448 6.736498 7.761108 5.561669 7.796211 22 H 6.204776 5.492975 6.018132 4.939932 6.046037 23 H 7.542971 6.709362 7.412501 5.703275 7.252206 24 H 2.391884 3.770040 4.023347 5.050082 5.392365 25 H 2.556551 3.013497 2.719683 4.403016 3.978268 26 C 2.803438 3.874750 4.315218 4.846102 5.518410 27 C 2.750991 3.419468 3.388365 4.652893 4.588308 28 H 5.742373 3.896159 3.388671 3.389901 2.147336 29 H 2.983908 2.158803 1.077355 3.380451 2.116302 30 H 2.957249 2.147435 3.373496 1.078096 3.843242 31 H 3.676516 4.452061 4.823508 5.265938 5.868272 32 H 3.365894 4.732056 5.189614 5.744997 6.457845 33 H 3.028038 3.071341 2.801691 4.208882 3.809566 34 H 2.378084 3.028366 4.001335 3.398537 5.010740 35 H 2.422102 3.918115 4.947690 4.490192 6.170611 36 H 4.974279 3.400065 2.138071 3.847074 1.081853 37 H 4.970366 3.399788 3.846496 2.137259 3.378198 38 H 3.755573 4.424598 4.187335 5.693484 5.302335 39 O 3.460435 4.570985 5.704087 4.789904 6.766631 40 H 4.408989 5.434341 6.540969 5.561453 7.545322 41 O 4.378133 5.199744 6.583002 4.847973 7.467115 42 H 4.382222 5.398271 6.776177 5.168563 7.738035 6 7 8 9 10 6 C 0.000000 7 C 1.386056 0.000000 8 O 4.092589 5.073230 0.000000 9 Si 4.930398 6.028669 1.606272 0.000000 10 H 4.890843 5.406567 2.175273 2.879088 0.000000 11 C 5.069590 5.663748 2.493244 3.966411 2.973866 12 C 5.258001 5.320931 3.659337 4.938312 2.358715 13 C 4.419203 5.574242 2.901639 1.859494 3.999694 14 C 4.748431 6.024307 3.826664 2.856362 5.286741 15 C 4.332812 5.249265 3.615089 2.828526 4.035565 16 C 4.987061 6.170501 5.029897 4.152787 6.319607 17 C 4.594540 5.416760 4.870788 4.133623 5.314353 18 C 4.914568 5.882077 5.463330 4.660186 6.331658 19 H 5.231133 6.578699 3.916452 2.980931 5.664736 20 H 4.531901 5.249940 3.539295 2.938303 3.355159 21 H 5.608346 6.811268 5.852892 5.002692 7.304582 22 H 4.971507 5.549148 5.605382 4.972735 5.700744 23 H 5.490911 6.338146 6.506748 5.742953 7.321728 24 H 6.196036 6.347148 3.948920 5.030107 2.390205 25 H 5.273880 5.110343 4.301717 5.458149 2.721478 26 C 5.942936 6.238771 3.945111 5.412659 3.825699 27 C 5.587782 5.570307 4.364957 5.846225 3.667460 28 H 2.147802 1.082671 6.098170 6.975897 6.463520 29 H 3.839696 3.365367 4.483228 5.753933 3.619130 30 H 2.131180 3.376270 2.175423 2.965922 3.664181 31 H 6.237403 6.510168 4.629208 6.134385 4.824996 32 H 6.912233 7.229364 4.440143 5.739804 4.076809 33 H 4.937718 4.782254 4.554722 6.107225 4.134376 34 H 4.543636 5.246403 2.552274 4.058660 3.644782 35 H 5.809878 6.544702 2.503779 3.673327 3.150077 36 H 3.375915 2.145287 6.027354 7.160152 5.640802 37 H 1.083586 2.147708 4.594064 5.208050 5.681894 38 H 6.557570 6.400250 5.399193 6.834167 4.491046 39 O 6.014757 6.905695 2.600945 1.646702 2.516461 40 H 6.712514 7.625414 3.486930 2.253994 3.393127 41 O 5.992373 7.220179 2.671120 1.640785 4.283745 42 H 6.376578 7.573074 2.807052 2.246074 4.434688 11 12 13 14 15 11 C 0.000000 12 C 2.611035 0.000000 13 C 5.387137 6.043411 0.000000 14 C 6.217032 7.198527 1.396883 0.000000 15 C 5.983758 6.048975 1.398124 2.397231 0.000000 16 C 7.393126 8.174337 2.424631 1.389107 2.771200 17 C 7.197731 7.180095 2.426523 2.774933 1.387465 18 C 7.825959 8.166594 2.802163 2.405175 2.402342 19 H 6.147930 7.497888 2.146862 1.083813 3.381466 20 H 5.717682 5.383303 2.152672 3.384908 1.085534 21 H 8.136880 9.100590 3.403484 2.146916 3.854196 22 H 7.815342 7.455331 3.404850 3.857775 2.145394 23 H 8.826594 9.086316 3.885110 3.387406 3.384205 24 H 2.899325 1.097827 6.333386 7.550366 6.382724 25 H 3.634616 1.089170 6.317931 7.524033 6.079484 26 C 1.528057 2.414867 6.816076 7.699139 7.272615 27 C 2.487670 1.517455 7.008080 8.009908 7.173592 28 H 6.704598 6.346569 6.342678 6.650973 5.949361 29 H 4.081555 2.424120 6.181216 7.190299 5.867538 30 H 3.736608 4.641771 2.892812 3.342742 3.382239 31 H 2.175246 3.381117 7.484415 8.233193 8.022789 32 H 2.153757 2.777325 7.306306 8.250087 7.781198 33 H 2.874885 2.160710 7.048813 7.951618 7.174146 34 H 1.091046 3.404351 5.271689 5.894203 5.975241 35 H 1.088378 3.309286 5.324084 6.127093 6.075888 36 H 6.007218 4.829434 7.020922 7.748990 6.526004 37 H 5.792094 6.253331 4.423611 4.430400 4.435903 38 H 3.433369 2.194041 8.033958 9.072396 8.144279 39 O 4.477158 4.811868 2.870801 4.081232 3.276736 40 H 5.417006 5.704021 3.075939 4.179958 3.405316 41 O 4.567062 6.135715 2.778588 3.090149 4.062321 42 H 4.190390 6.037802 3.651856 3.962555 4.907724 16 17 18 19 20 16 C 0.000000 17 C 2.403843 0.000000 18 C 1.388316 1.388790 0.000000 19 H 2.143710 3.858720 3.385260 0.000000 20 H 3.856676 2.138390 3.381394 4.283893 0.000000 21 H 1.082999 3.385436 2.145237 2.468210 4.939673 22 H 3.386174 1.082846 2.147045 4.941563 2.459363 23 H 2.146724 2.145984 1.082947 4.279757 4.274087 24 H 8.608219 7.601776 8.631234 7.810061 5.650012 25 H 8.369292 7.095558 8.180284 7.959597 5.311038 26 C 8.833089 8.463047 9.176402 7.665802 6.879023 27 C 9.006313 8.269670 9.123329 8.174620 6.639698 28 H 6.600660 5.893796 6.230327 7.226222 6.024629 29 H 7.825367 6.628166 7.573265 7.683320 5.300775 30 H 4.122368 4.156230 4.477581 3.610100 3.669935 31 H 9.346910 9.161893 9.769981 8.111558 7.722464 32 H 9.451148 9.043484 9.807935 8.186371 7.319231 33 H 8.841971 8.148652 8.931538 8.143110 6.724959 34 H 7.017412 7.086279 7.549180 5.742815 5.887630 35 H 7.406505 7.363963 7.950516 5.941159 5.846749 36 H 8.006342 6.828126 7.575479 8.342094 6.186888 37 H 4.463797 4.472167 4.484673 4.870987 4.871176 38 H 10.067198 9.237495 10.142346 9.244540 7.540312 39 O 5.230992 4.628373 5.454695 4.359767 2.913025 40 H 5.238642 4.641450 5.430162 4.480922 3.106990 41 O 4.466848 5.188614 5.352507 2.639523 4.408904 42 H 5.340837 6.076683 6.256871 3.409698 5.162753 21 22 23 24 25 21 H 0.000000 22 H 4.281044 0.000000 23 H 2.472349 2.473276 0.000000 24 H 9.556184 7.887819 9.591386 0.000000 25 H 9.336209 7.213479 9.031031 1.743931 0.000000 26 C 9.593358 8.976106 10.149100 2.646829 3.426439 27 C 9.843526 8.611976 10.031521 2.139756 2.221608 28 H 7.139720 5.932908 6.517810 7.384921 6.073215 29 H 8.712801 6.711390 8.304383 3.454915 1.924633 30 H 4.832369 4.880369 5.363992 5.334318 5.007868 31 H 10.027170 9.714607 10.719329 3.704527 4.312844 32 H 10.234872 9.553122 10.814377 2.560324 3.788823 33 H 9.634234 8.471810 9.778030 3.056828 2.577022 34 H 7.663016 7.771606 8.513817 3.889977 4.324649 35 H 8.126699 8.054641 8.994103 3.271332 4.353808 36 H 8.759055 6.748152 8.045247 5.873252 4.299745 37 H 4.921621 4.931510 4.953098 7.152876 6.319907 38 H 10.919184 9.520097 11.040237 2.505367 2.632006 39 O 6.166317 5.237509 6.501801 4.603137 5.220146 40 H 6.147676 5.223401 6.436692 5.436426 6.048917 41 O 5.046148 6.153118 6.398871 6.139768 6.816006 42 H 5.866972 7.025937 7.302903 5.978303 6.835859 26 27 28 29 30 26 C 0.000000 27 C 1.535538 0.000000 28 H 7.236486 6.534941 0.000000 29 H 4.059497 2.838490 4.255410 0.000000 30 H 5.005292 5.115507 4.269660 4.285334 0.000000 31 H 1.090084 2.188828 7.437731 4.637030 5.420154 32 H 1.091950 2.147389 8.246325 4.821192 5.825942 33 H 2.167631 1.094003 5.681595 2.365249 4.817439 34 H 2.197901 3.099410 6.231345 4.310925 3.237044 35 H 2.199797 3.362916 7.592335 5.037647 4.178090 36 H 6.099400 4.985207 2.478421 2.421119 4.925058 37 H 6.777316 6.562906 2.481635 4.923274 2.440695 38 H 2.178452 1.091073 7.309744 3.443523 6.197414 39 O 5.694680 5.981392 7.886223 5.978736 4.281937 40 H 6.628167 6.913999 8.564055 6.825352 5.010106 41 O 6.050678 6.817741 8.123954 7.134077 3.892733 42 H 5.616447 6.563374 8.510385 7.256070 4.245429 31 32 33 34 35 31 H 0.000000 32 H 1.756265 0.000000 33 H 2.443258 3.041470 0.000000 34 H 2.386569 3.011818 3.125083 0.000000 35 H 2.800612 2.352252 3.907191 1.744188 0.000000 36 H 6.409628 7.007233 4.161486 5.872736 7.009042 37 H 7.007933 7.745522 5.916103 5.150061 6.434714 38 H 2.626721 2.401979 1.760198 4.085623 4.186475 39 O 6.597762 5.776648 6.461224 4.931505 4.087034 40 H 7.532747 6.656953 7.406989 5.854127 4.964684 41 O 6.610479 6.286293 7.108493 4.504355 3.987997 42 H 6.105846 5.772592 6.916038 4.144707 3.460923 36 37 38 39 40 36 H 0.000000 37 H 4.279294 0.000000 38 H 5.517258 7.556580 0.000000 39 O 7.669025 6.449549 6.823148 0.000000 40 H 8.437917 7.065583 7.728390 0.959851 0.000000 41 O 8.514211 6.079767 7.793538 2.724068 3.010159 42 H 8.771837 6.523412 7.498035 3.162090 3.549066 41 42 41 O 0.000000 42 H 0.959730 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3784403 0.2108944 0.1549603 Leave Link 202 at Sat Mar 3 19:37:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.2160059659 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031874433 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.2128185226 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 230 GePol: Fraction of low-weight points (<1% of avg) = 6.57% GePol: Cavity surface area = 389.544 Ang**2 GePol: Cavity volume = 489.645 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152373660 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.1975811566 Hartrees. Leave Link 301 at Sat Mar 3 19:37:03 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44604 LenP2D= 96443. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 19:37:06 2018, MaxMem= 3087007744 cpu: 35.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:37:06 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 -0.000075 0.000039 Rot= 1.000000 0.000054 -0.000039 0.000028 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46109255965 Leave Link 401 at Sat Mar 3 19:37:15 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2188 64. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 9.15D-15 for 1087 1020. E= -1479.00470502431 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00470502431 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 4.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.21D-03 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 E= -1479.00476189579 Delta-E= -0.000056871473 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00476189579 IErMin= 2 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 4.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-01 0.109D+01 Coeff: -0.943D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=1.53D-04 DE=-5.69D-05 OVMax= 5.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.63D-06 CP: 1.00D+00 1.08D+00 E= -1479.00476532620 Delta-E= -0.000003430417 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00476532620 IErMin= 3 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.372D+00 0.678D+00 Coeff: -0.502D-01 0.372D+00 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.81D-05 DE=-3.43D-06 OVMax= 3.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.08D+00 9.16D-01 E= -1479.00476576645 Delta-E= -0.000000440245 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00476576645 IErMin= 4 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 4.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.106D+00 0.345D+00 0.760D+00 Coeff: 0.319D-03-0.106D+00 0.345D+00 0.760D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=3.09D-05 DE=-4.40D-07 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 1.08D+00 1.06D+00 8.80D-01 E= -1479.00476593980 Delta-E= -0.000000173352 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00476593980 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.533D-01 0.658D-01 0.223D+00 0.761D+00 Coeff: 0.275D-02-0.533D-01 0.658D-01 0.223D+00 0.761D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=8.54D-06 DE=-1.73D-07 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.37D-08 CP: 1.00D+00 1.08D+00 1.09D+00 9.08D-01 9.11D-01 E= -1479.00476594379 Delta-E= -0.000000003988 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00476594379 IErMin= 6 ErrMin= 7.27D-07 ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.141D-01-0.318D-03 0.341D-01 0.319D+00 0.660D+00 Coeff: 0.114D-02-0.141D-01-0.318D-03 0.341D-01 0.319D+00 0.660D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=1.86D-06 DE=-3.99D-09 OVMax= 6.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.08D+00 1.09D+00 9.12D-01 9.54D-01 CP: 9.13D-01 E= -1479.00476594433 Delta-E= -0.000000000545 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00476594433 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-04 0.226D-02-0.107D-01-0.197D-01 0.245D-01 0.283D+00 Coeff-Com: 0.721D+00 Coeff: 0.727D-04 0.226D-02-0.107D-01-0.197D-01 0.245D-01 0.283D+00 Coeff: 0.721D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=8.49D-07 DE=-5.45D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.08D+00 1.09D+00 9.16D-01 9.71D-01 CP: 9.96D-01 8.69D-01 E= -1479.00476594434 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00476594434 IErMin= 8 ErrMin= 6.71D-08 ErrMax= 6.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 6.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-04 0.238D-02-0.488D-02-0.119D-01-0.182D-01 0.648D-01 Coeff-Com: 0.317D+00 0.651D+00 Coeff: -0.721D-04 0.238D-02-0.488D-02-0.119D-01-0.182D-01 0.648D-01 Coeff: 0.317D+00 0.651D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=2.05D-07 DE=-3.64D-12 OVMax= 8.38D-07 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00476594 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0036 KE= 1.473734561255D+03 PE=-7.573849531849D+03 EE= 2.573912623493D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 19:53:13 2018, MaxMem= 3087007744 cpu: 11440.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 19:53:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48281539D+02 Leave Link 801 at Sat Mar 3 19:53:13 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 19:53:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 19:53:14 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 19:53:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 19:53:14 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44604 LenP2D= 96443. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 19:53:36 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 19:53:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 19:58:21 2018, MaxMem= 3087007744 cpu: 3415.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.51515713D-01-1.58372467D-01 1.22846652D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000028351 -0.000019069 -0.000118928 2 6 -0.000250218 -0.000073384 -0.000009511 3 6 -0.000383413 0.000049874 0.000187512 4 6 -0.000222154 -0.000292450 -0.000230450 5 6 -0.000418744 0.000107692 -0.000140589 6 6 -0.000359901 -0.000418233 0.000214640 7 6 -0.000279482 -0.000090880 -0.000035271 8 8 -0.000003972 -0.000023356 -0.000074732 9 14 -0.000020270 -0.000032747 0.000037691 10 1 0.000001823 -0.000002124 -0.000005075 11 6 0.000017780 -0.000034014 0.000009479 12 6 -0.000024846 -0.000037570 -0.000029487 13 6 0.000036695 -0.000003257 0.000039773 14 6 -0.000048989 0.000099658 -0.000020886 15 6 0.000148676 -0.000091314 0.000072936 16 6 -0.000046057 0.000135650 -0.000010162 17 6 0.000153631 -0.000056484 0.000083219 18 6 0.000058214 0.000048194 0.000017781 19 1 0.000001150 0.000015477 0.000001764 20 1 0.000000783 -0.000014434 0.000007658 21 1 0.000002206 0.000014149 -0.000004370 22 1 0.000004086 -0.000014168 0.000001359 23 1 0.000000889 0.000003005 0.000004082 24 1 -0.000002866 0.000010486 -0.000031733 25 1 0.000020916 0.000041381 0.000018849 26 6 0.000032700 -0.000076203 0.000102348 27 6 0.000006591 -0.000015424 0.000065321 28 1 0.000027000 0.000014439 -0.000014071 29 1 0.000393213 0.000226832 -0.000222193 30 1 0.000362188 0.000121808 0.000132709 31 1 0.000000875 -0.000007483 0.000008441 32 1 0.000003028 -0.000006602 -0.000002451 33 1 -0.000000479 -0.000004908 0.000030054 34 1 -0.000001459 -0.000001418 0.000000667 35 1 0.000003741 -0.000001012 0.000000110 36 1 0.000373340 0.000165395 0.000160990 37 1 0.000555248 0.000267818 -0.000333909 38 1 0.000001209 -0.000001803 0.000001405 39 8 -0.000059887 0.000001872 0.000002684 40 1 0.000009709 -0.000007952 0.000007963 41 8 -0.000060368 -0.000003418 0.000069261 42 1 -0.000004239 0.000005976 0.000005122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555248 RMS 0.000137167 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 19:58:22 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 300 Point Number: 189 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444716 -0.268100 -1.180599 2 6 1.615866 -0.436446 0.649973 3 6 2.835215 -0.202249 1.290813 4 6 0.533740 -0.829012 1.443128 5 6 2.965324 -0.339073 2.665505 6 6 0.662592 -0.964802 2.818035 7 6 1.877711 -0.717162 3.437159 8 8 -0.326762 -0.514926 -1.127604 9 14 -1.658830 0.360766 -1.324752 10 1 1.126312 1.025383 -1.625440 11 6 1.518893 -1.885104 -2.093231 12 6 3.256458 0.012755 -1.649941 13 6 -2.393178 0.963467 0.273748 14 6 -3.476392 0.321307 0.878363 15 6 -1.816998 2.050337 0.938187 16 6 -3.966550 0.748320 2.105972 17 6 -2.303176 2.482772 2.163622 18 6 -3.379684 1.829526 2.749402 19 1 -3.942613 -0.518958 0.377121 20 1 -0.971515 2.565033 0.492506 21 1 -4.808585 0.240684 2.560032 22 1 -1.842900 3.326380 2.662646 23 1 -3.760972 2.164690 3.705990 24 1 3.187951 0.414567 -2.669293 25 1 3.777782 0.771094 -1.067331 26 6 2.947031 -2.217236 -2.523428 27 6 3.917847 -1.351785 -1.707102 28 1 1.977203 -0.819974 4.510335 29 1 3.708582 0.087476 0.730470 30 1 -0.420742 -1.029910 0.983894 31 1 3.157388 -3.280652 -2.408630 32 1 3.073909 -1.975341 -3.580662 33 1 4.031655 -1.767156 -0.701440 34 1 1.103596 -2.611942 -1.393505 35 1 0.819641 -1.827573 -2.925278 36 1 3.923229 -0.147865 3.130545 37 1 -0.199013 -1.263715 3.403226 38 1 4.907414 -1.336840 -2.166421 39 8 -1.228443 1.646092 -2.259810 40 1 -1.909042 2.293503 -2.457189 41 8 -2.843407 -0.534771 -2.022582 42 1 -2.571991 -1.186424 -2.672785 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10985 NET REACTION COORDINATE UP TO THIS POINT = 21.06353 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. Point Number190 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 19:58:22 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444481 -0.268237 -1.181609 2 6 0 1.615347 -0.437282 0.648860 3 6 0 2.833497 -0.197123 1.290558 4 6 0 0.534562 -0.833712 1.441174 5 6 0 2.963262 -0.334108 2.665270 6 6 0 0.663170 -0.969406 2.816104 7 6 0 1.876616 -0.718031 3.436024 8 8 0 -0.326930 -0.515293 -1.128751 9 14 0 -1.659099 0.360520 -1.324470 10 1 0 1.125819 1.024991 -1.627103 11 6 0 1.519287 -1.885732 -2.093135 12 6 0 3.256127 0.012760 -1.651070 13 6 0 -2.392365 0.963307 0.274534 14 6 0 -3.477690 0.323676 0.878019 15 6 0 -1.813744 2.048232 0.940060 16 6 0 -3.967648 0.751352 2.105485 17 6 0 -2.299682 2.481304 2.165356 18 6 0 -3.378438 1.830665 2.749920 19 1 0 -3.945939 -0.514872 0.375829 20 1 0 -0.966184 2.560618 0.495571 21 1 0 -4.811610 0.245985 2.558514 22 1 0 -1.837173 3.323101 2.665416 23 1 0 -3.759546 2.166404 3.706382 24 1 0 3.187370 0.412338 -2.671429 25 1 0 3.777217 0.772869 -1.070277 26 6 0 2.948037 -2.218933 -2.520772 27 6 0 3.917956 -1.351706 -1.705121 28 1 0 1.976091 -0.819306 4.509297 29 1 0 3.706431 0.102512 0.730926 30 1 0 -0.418224 -1.034677 0.981470 31 1 0 3.158162 -3.282131 -2.403000 32 1 0 3.076404 -1.979689 -3.578458 33 1 0 4.030884 -1.764809 -0.698310 34 1 0 1.102318 -2.611977 -1.393800 35 1 0 0.821500 -1.828212 -2.926437 36 1 0 3.920584 -0.133476 3.131630 37 1 0 -0.196629 -1.266175 3.400535 38 1 0 4.907960 -1.337476 -2.163525 39 8 0 -1.229345 1.645985 -2.259668 40 1 0 -1.909618 2.294552 -2.454482 41 8 0 -2.844402 -0.534741 -2.021387 42 1 0 -2.573855 -1.185869 -2.672457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846182 0.000000 3 C 2.836552 1.397620 0.000000 4 C 2.833144 1.397503 2.390195 0.000000 5 C 4.136365 2.427639 1.387601 2.765248 0.000000 6 C 4.133254 2.426261 2.762974 1.387582 2.390978 7 C 4.659570 2.813426 2.406240 2.407056 1.386455 8 O 1.789337 2.634088 3.992816 2.729115 5.025215 9 Si 3.169851 3.905447 5.228074 3.726544 6.145467 10 H 1.404440 2.749161 3.594785 3.635751 4.862903 11 C 1.858162 3.102542 4.003489 3.816774 5.209129 12 C 1.892462 2.860834 2.979235 4.205401 4.340147 13 C 4.284675 4.261868 5.448718 3.627289 6.006799 14 C 5.368445 5.154667 6.346062 4.213652 6.716607 15 C 4.525875 4.245143 5.173134 3.751168 5.609963 16 C 6.413712 5.891048 6.915149 4.819091 7.037691 17 C 5.725462 5.113253 5.855662 4.421167 5.989578 18 C 6.566800 5.873323 6.695506 4.911547 6.701534 19 H 5.616322 5.568525 6.848244 4.616439 7.280884 20 H 4.077580 3.959192 4.761797 3.829867 5.341121 21 H 7.306957 6.739392 7.762197 5.567382 7.797213 22 H 6.202142 5.488795 6.008109 4.939939 6.034845 23 H 7.543330 6.709477 7.408824 5.707121 7.247938 24 H 2.391737 3.770601 4.024179 5.050102 5.393308 25 H 2.556942 3.015556 2.721219 4.404917 3.980231 26 C 2.803435 3.872584 4.315908 4.841560 5.517955 27 C 2.750645 3.417515 3.388688 4.649176 4.587730 28 H 5.742186 3.896031 3.388589 3.389925 2.147174 29 H 2.985241 2.161191 1.079344 3.382561 2.117693 30 H 2.955674 2.145441 3.372049 1.076808 3.841930 31 H 3.675875 4.448291 4.823386 5.258869 5.866531 32 H 3.367065 4.731165 5.190748 5.742032 6.457932 33 H 3.027009 3.067901 2.801245 4.203403 3.807939 34 H 2.378070 3.027368 4.004282 3.394355 5.012768 35 H 2.421994 3.917605 4.948902 4.488585 6.171441 36 H 4.975266 3.401553 2.139008 3.848781 1.083610 37 H 4.968417 3.397357 3.844026 2.135594 3.375541 38 H 3.755411 4.422800 4.187420 5.689836 5.301496 39 O 3.460607 4.570755 5.701564 4.791294 6.764151 40 H 4.408863 5.433141 6.536888 5.562031 7.541000 41 O 4.378444 5.198950 6.581907 4.847279 7.465519 42 H 4.383116 5.398235 6.776619 5.168001 7.737990 6 7 8 9 10 6 C 0.000000 7 C 1.385619 0.000000 8 O 4.092480 5.072858 0.000000 9 Si 4.930111 6.027177 1.606247 0.000000 10 H 4.892213 5.407133 2.175157 2.879041 0.000000 11 C 5.066874 5.662403 2.493322 3.967194 2.973939 12 C 5.257729 5.321244 3.659228 4.938325 2.358686 13 C 4.419417 5.571904 2.901980 1.859529 3.999706 14 C 4.751311 6.024710 3.828614 2.856499 5.287700 15 C 4.331372 5.244121 3.614174 2.828495 4.034647 16 C 4.991039 6.171292 5.031849 4.152920 6.320641 17 C 4.594493 5.412191 4.870574 4.133638 5.313911 18 C 4.917253 5.880662 5.464367 4.660269 6.332122 19 H 5.235020 6.580898 3.919310 2.981101 5.666185 20 H 4.527774 5.241881 3.536706 2.938216 3.352666 21 H 5.613977 6.814082 5.855580 5.002899 7.306113 22 H 4.969914 5.542275 5.604445 4.972705 5.699680 23 H 5.494207 6.337142 6.507907 5.743045 7.322272 24 H 6.196275 6.347976 3.948501 5.030432 2.390806 25 H 5.276056 5.112907 4.301953 5.457855 2.720944 26 C 5.938364 6.235709 3.945316 5.413909 3.826508 27 C 5.584018 5.567763 4.364727 5.846380 3.667534 28 H 2.147835 1.082620 6.097861 6.974199 6.463730 29 H 3.841667 3.367354 4.484204 5.751534 3.615361 30 H 2.130623 3.375113 2.175115 2.967104 3.664826 31 H 6.229986 6.504704 4.628711 6.134993 4.825322 32 H 6.909037 7.227325 4.441644 5.742999 4.079298 33 H 4.932065 4.778006 4.553802 6.106145 4.133406 34 H 4.540284 5.245357 2.551291 4.057829 3.644520 35 H 5.808562 6.544210 2.504860 3.675625 3.149865 36 H 3.377733 2.147596 6.028101 7.157774 5.638999 37 H 1.081151 2.144776 4.592954 5.206787 5.681149 38 H 6.553656 6.397477 5.399149 6.834725 4.491502 39 O 6.015425 6.904815 2.600855 1.646726 2.516459 40 H 6.712059 7.622945 3.486789 2.253923 3.392671 41 O 5.991103 7.218375 2.671113 1.640770 4.283793 42 H 6.375695 7.572259 2.807379 2.246145 4.434891 11 12 13 14 15 11 C 0.000000 12 C 2.610806 0.000000 13 C 5.387383 6.042925 0.000000 14 C 6.219246 7.199809 1.396872 0.000000 15 C 5.982093 6.046544 1.398137 2.397219 0.000000 16 C 7.395207 8.175582 2.424629 1.389115 2.771176 17 C 7.196546 7.178150 2.426543 2.774941 1.387458 18 C 7.826525 8.166452 2.802175 2.405178 2.402331 19 H 6.151726 7.500431 2.146828 1.083797 3.381437 20 H 5.713929 5.378434 2.152731 3.384943 1.085573 21 H 8.140166 9.102931 3.403507 2.146961 3.854177 22 H 7.812911 7.451987 3.404876 3.857802 2.145389 23 H 8.827246 9.086260 3.885126 3.387436 3.384176 24 H 2.897939 1.097964 6.333696 7.551786 6.382017 25 H 3.634920 1.089321 6.317319 7.525377 6.076747 26 C 1.528143 2.414902 6.816177 7.701078 7.270530 27 C 2.487841 1.517467 7.007030 8.010936 7.170003 28 H 6.703584 6.346727 6.339900 6.651039 5.943491 29 H 4.088036 2.425847 6.176129 7.189030 5.856783 30 H 3.732484 4.639853 2.896365 3.349054 3.384305 31 H 2.175283 3.381021 7.483400 8.234164 8.019269 32 H 2.153979 2.777945 7.308503 8.253595 7.781690 33 H 2.875461 2.160498 7.046075 7.951432 7.168209 34 H 1.091038 3.405044 5.270560 5.895396 5.972259 35 H 1.088397 3.308043 5.326136 6.130868 6.076276 36 H 6.011222 4.830849 7.015644 7.747400 6.515010 37 H 5.788663 6.251073 4.423090 4.433517 4.433316 38 H 3.433460 2.194152 8.033211 9.073563 8.141042 39 O 4.478363 4.812200 2.870688 4.080274 3.277436 40 H 5.418739 5.704118 3.074539 4.177172 3.404818 41 O 4.568600 6.136232 2.778442 3.089415 4.062533 42 H 4.192760 6.038926 3.651939 3.962515 4.907898 16 17 18 19 20 16 C 0.000000 17 C 2.403836 0.000000 18 C 1.388301 1.388798 0.000000 19 H 2.143713 3.858710 3.385249 0.000000 20 H 3.856690 2.138386 3.381404 4.283914 0.000000 21 H 1.083006 3.385410 2.145187 2.468279 4.939692 22 H 3.386198 1.082865 2.147092 4.941573 2.459315 23 H 2.146753 2.145955 1.082951 4.279786 4.274059 24 H 8.609769 7.601504 8.632063 7.812145 5.647743 25 H 8.370715 7.093432 8.180234 7.962201 5.305448 26 C 8.834678 8.461121 9.176258 7.669487 6.874849 27 C 9.007015 8.266292 9.122074 8.177499 6.633562 28 H 6.601009 5.888151 6.228061 7.228325 6.015885 29 H 7.823165 6.617374 7.566916 7.685443 5.284980 30 H 4.129374 4.159759 4.483355 3.616874 3.669128 31 H 9.347331 9.158336 9.768337 8.114670 7.716842 32 H 9.454336 9.044013 9.809799 8.191177 7.318102 33 H 8.841315 8.142858 8.928369 8.145295 6.716052 34 H 7.018657 7.083976 7.548818 5.745811 5.882530 35 H 7.410151 7.364786 7.952855 5.946285 5.845321 36 H 8.003756 6.816339 7.568308 8.343986 6.171504 37 H 4.468574 4.471252 4.487497 4.875513 4.865735 38 H 10.067973 9.234306 10.141176 9.247515 7.534686 39 O 5.230032 4.628631 5.454235 4.358330 2.914987 40 H 5.235481 4.640036 5.427562 4.477738 3.108645 41 O 4.466183 5.188648 5.352168 2.638261 4.409538 42 H 5.340807 6.076823 6.256917 3.409531 5.163059 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472337 2.473272 0.000000 24 H 9.558433 7.886729 9.592333 0.000000 25 H 9.338826 7.209748 9.031124 1.744015 0.000000 26 C 9.596201 8.972676 10.148905 2.646425 3.426711 27 C 9.845634 8.606795 10.030229 2.139944 2.221858 28 H 7.142359 5.924561 6.515878 7.385592 6.075420 29 H 8.713075 6.696716 8.297819 3.455639 1.923207 30 H 4.840352 4.882553 5.369963 5.332713 5.007854 31 H 10.029032 9.709341 10.717544 3.704323 4.313050 32 H 10.238985 9.552423 10.816154 2.560627 3.789285 33 H 9.635346 8.463780 9.774791 3.056908 2.577307 34 H 7.665721 7.768076 8.513665 3.889249 4.326307 35 H 8.131353 8.054402 8.996512 3.268399 4.352839 36 H 8.759205 6.731795 8.037673 5.874607 4.300935 37 H 4.928861 4.928817 4.956865 7.151056 6.319598 38 H 10.921311 9.515065 11.038960 2.506042 2.631981 39 O 6.165022 5.238189 6.501270 4.604215 5.219448 40 H 6.143966 5.222693 6.433887 5.437746 6.047448 41 O 5.045287 6.153339 6.398516 6.140178 6.816179 42 H 5.866925 7.026123 7.302957 5.978794 6.836647 26 27 28 29 30 26 C 0.000000 27 C 1.535614 0.000000 28 H 7.233637 6.532479 0.000000 29 H 4.066670 2.844964 4.256749 0.000000 30 H 4.999986 5.110844 4.269039 4.285878 0.000000 31 H 1.090144 2.188803 7.432540 4.645202 5.412598 32 H 1.091978 2.147548 8.244329 4.827348 5.822234 33 H 2.167984 1.094109 5.677616 2.373789 4.811373 34 H 2.198005 3.100487 6.230867 4.320222 3.231382 35 H 2.199860 3.362545 7.592175 5.042502 4.175925 36 H 6.102837 4.987810 2.479795 2.421761 4.925506 37 H 6.771894 6.557808 2.479871 4.922804 2.440199 38 H 2.178506 1.091075 7.306908 3.448925 6.192811 39 O 5.697041 5.982339 7.884882 5.973931 4.283554 40 H 6.631195 6.915009 8.560904 6.818495 5.011366 41 O 6.052953 6.818867 8.122067 7.134055 3.892740 42 H 5.619743 6.565580 8.509640 7.258439 4.245090 31 32 33 34 35 31 H 0.000000 32 H 1.756343 0.000000 33 H 2.443333 3.041785 0.000000 34 H 2.386228 3.011567 3.126963 0.000000 35 H 2.801402 2.352162 3.907520 1.744169 0.000000 36 H 6.413068 7.010451 4.164355 5.879209 7.012605 37 H 6.999980 7.741330 5.909402 5.146270 6.432966 38 H 2.626942 2.401889 1.760321 4.086531 4.185930 39 O 6.599779 5.781366 6.460755 4.931189 4.089082 40 H 7.535545 6.662798 7.406221 5.854130 4.967789 41 O 6.612455 6.290334 7.108668 4.503929 3.991369 42 H 6.109250 5.777233 6.917731 4.145238 3.464902 36 37 38 39 40 36 H 0.000000 37 H 4.278641 0.000000 38 H 5.519347 7.551204 0.000000 39 O 7.665138 6.448649 6.824719 0.000000 40 H 8.431561 7.063592 7.730178 0.959877 0.000000 41 O 8.513497 6.078070 7.795108 2.724107 3.011029 42 H 8.773409 6.522184 7.500637 3.161883 3.549938 41 42 41 O 0.000000 42 H 0.959717 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3785081 0.2109106 0.1550003 Leave Link 202 at Sat Mar 3 19:58:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.2890964345 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031884704 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.2859079641 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3493 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 389.551 Ang**2 GePol: Cavity volume = 489.639 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152401088 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.2706678553 Hartrees. Leave Link 301 at Sat Mar 3 19:58:23 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44610 LenP2D= 96451. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 19:58:26 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 19:58:26 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000027 0.000125 0.000049 Rot= 1.000000 0.000068 -0.000037 0.000008 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46108959175 Leave Link 401 at Sat Mar 3 19:58:35 2018, MaxMem= 3087007744 cpu: 97.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2886. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1872 1307. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 5.16D-15 for 1081 1018. E= -1479.00471543388 DIIS: error= 2.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00471543388 IErMin= 1 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.46D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 E= -1479.00477668081 Delta-E= -0.000061246933 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00477668081 IErMin= 2 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=1.67D-04 DE=-6.12D-05 OVMax= 8.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 1.08D+00 E= -1479.00477988051 Delta-E= -0.000003199696 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00477988051 IErMin= 3 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.500D+00 0.561D+00 Coeff: -0.610D-01 0.500D+00 0.561D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=9.60D-05 DE=-3.20D-06 OVMax= 4.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.09D+00 7.78D-01 E= -1479.00478113238 Delta-E= -0.000001251870 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00478113238 IErMin= 4 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02-0.865D-01 0.196D+00 0.893D+00 Coeff: -0.232D-02-0.865D-01 0.196D+00 0.893D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=3.05D-05 DE=-1.25D-06 OVMax= 1.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.38D-07 CP: 1.00D+00 1.09D+00 9.26D-01 1.00D+00 E= -1479.00478129711 Delta-E= -0.000000164726 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00478129711 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.572D-01 0.354D-01 0.294D+00 0.725D+00 Coeff: 0.245D-02-0.572D-01 0.354D-01 0.294D+00 0.725D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=8.43D-06 DE=-1.65D-07 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.09D+00 9.48D-01 1.06D+00 8.69D-01 E= -1479.00478130287 Delta-E= -0.000000005766 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00478130287 IErMin= 6 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 5.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.201D-01-0.316D-02 0.559D-01 0.363D+00 0.603D+00 Coeff: 0.148D-02-0.201D-01-0.316D-02 0.559D-01 0.363D+00 0.603D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=3.71D-06 DE=-5.77D-09 OVMax= 7.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.09D+00 9.54D-01 1.06D+00 9.36D-01 CP: 7.86D-01 E= -1479.00478130395 Delta-E= -0.000000001081 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00478130395 IErMin= 7 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03 0.757D-03-0.647D-02-0.202D-01 0.341D-01 0.211D+00 Coeff-Com: 0.780D+00 Coeff: 0.195D-03 0.757D-03-0.647D-02-0.202D-01 0.341D-01 0.211D+00 Coeff: 0.780D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=8.22D-07 DE=-1.08D-09 OVMax= 3.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 1.09D+00 9.54D-01 1.07D+00 9.46D-01 CP: 8.55D-01 9.74D-01 E= -1479.00478130395 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00478130395 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 7.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-04 0.238D-02-0.245D-02-0.137D-01-0.219D-01 0.255D-01 Coeff-Com: 0.319D+00 0.692D+00 Coeff: -0.666D-04 0.238D-02-0.245D-02-0.137D-01-0.219D-01 0.255D-01 Coeff: 0.319D+00 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=2.68D-07 DE= 7.73D-12 OVMax= 1.54D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00478130 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0036 KE= 1.473734138881D+03 PE=-7.573994931115D+03 EE= 2.573985343075D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 20:14:37 2018, MaxMem= 3087007744 cpu: 11490.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:14:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47429069D+02 Leave Link 801 at Sat Mar 3 20:14:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:14:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:14:38 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:14:38 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:14:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44610 LenP2D= 96451. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 20:15:00 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:15:00 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:19:45 2018, MaxMem= 3087007744 cpu: 3418.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.49876374D-01-1.52836177D-01 1.25002985D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030488 -0.000040397 -0.000138948 2 6 0.000292684 0.000137190 -0.000075523 3 6 0.000455148 0.000562560 -0.000380471 4 6 0.000418984 -0.000083790 0.000084557 5 6 0.000453732 0.000467104 0.000263395 6 6 0.000608152 0.000116321 -0.000523477 7 6 0.000334235 0.000153089 -0.000098301 8 8 -0.000017041 -0.000040652 -0.000073701 9 14 -0.000035507 -0.000015683 0.000029186 10 1 -0.000001302 0.000002670 0.000008784 11 6 0.000013650 -0.000047138 -0.000010617 12 6 0.000009404 0.000022734 -0.000055279 13 6 0.000050370 -0.000005098 0.000039302 14 6 -0.000073641 0.000116983 -0.000028567 15 6 0.000189456 -0.000107557 0.000081853 16 6 -0.000069215 0.000155568 -0.000017130 17 6 0.000190134 -0.000067620 0.000098688 18 6 0.000066824 0.000057340 0.000025321 19 1 0.000007659 0.000001837 0.000004537 20 1 -0.000028959 -0.000007982 0.000003657 21 1 0.000015202 0.000000026 -0.000003593 22 1 -0.000018867 -0.000012979 -0.000011393 23 1 -0.000003816 -0.000003828 0.000001726 24 1 0.000000667 -0.000014809 0.000031870 25 1 -0.000024519 -0.000051515 -0.000026678 26 6 0.000050690 -0.000112459 0.000139234 27 6 0.000003799 0.000005770 0.000118519 28 1 -0.000042388 -0.000023066 0.000021878 29 1 -0.000732088 -0.000360077 0.000418785 30 1 -0.000477421 -0.000172539 -0.000188120 31 1 -0.000009575 0.000027215 -0.000006143 32 1 -0.000002061 -0.000001736 0.000024494 33 1 -0.000002383 0.000004973 -0.000037373 34 1 0.000001783 0.000002575 -0.000007577 35 1 0.000005742 0.000002009 0.000003510 36 1 -0.000692114 -0.000259652 -0.000284526 37 1 -0.000785951 -0.000404902 0.000478837 38 1 -0.000003405 0.000002755 0.000002748 39 8 -0.000078310 0.000014901 0.000004964 40 1 0.000025916 -0.000022214 0.000006677 41 8 -0.000067483 0.000000632 0.000074309 42 1 0.000002305 0.000001442 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785951 RMS 0.000205479 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:19:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 300 Point Number: 190 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444481 -0.268237 -1.181609 2 6 1.615347 -0.437282 0.648860 3 6 2.833497 -0.197123 1.290558 4 6 0.534562 -0.833712 1.441174 5 6 2.963262 -0.334108 2.665270 6 6 0.663170 -0.969406 2.816104 7 6 1.876616 -0.718031 3.436024 8 8 -0.326930 -0.515293 -1.128751 9 14 -1.659099 0.360520 -1.324470 10 1 1.125819 1.024991 -1.627103 11 6 1.519287 -1.885732 -2.093135 12 6 3.256127 0.012760 -1.651070 13 6 -2.392365 0.963307 0.274534 14 6 -3.477690 0.323676 0.878019 15 6 -1.813744 2.048232 0.940060 16 6 -3.967648 0.751352 2.105485 17 6 -2.299682 2.481304 2.165356 18 6 -3.378438 1.830665 2.749920 19 1 -3.945939 -0.514872 0.375829 20 1 -0.966184 2.560618 0.495571 21 1 -4.811610 0.245985 2.558514 22 1 -1.837173 3.323101 2.665416 23 1 -3.759546 2.166404 3.706382 24 1 3.187370 0.412338 -2.671429 25 1 3.777217 0.772869 -1.070277 26 6 2.948037 -2.218933 -2.520772 27 6 3.917956 -1.351706 -1.705121 28 1 1.976091 -0.819306 4.509297 29 1 3.706431 0.102512 0.730926 30 1 -0.418224 -1.034677 0.981470 31 1 3.158162 -3.282131 -2.403000 32 1 3.076404 -1.979689 -3.578458 33 1 4.030884 -1.764809 -0.698310 34 1 1.102318 -2.611977 -1.393800 35 1 0.821500 -1.828212 -2.926437 36 1 3.920584 -0.133476 3.131630 37 1 -0.196629 -1.266175 3.400535 38 1 4.907960 -1.337476 -2.163525 39 8 -1.229345 1.645985 -2.259668 40 1 -1.909618 2.294552 -2.454482 41 8 -2.844402 -0.534741 -2.021387 42 1 -2.573855 -1.185869 -2.672457 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10741 NET REACTION COORDINATE UP TO THIS POINT = 21.17094 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. Point Number191 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:19:46 2018, MaxMem= 3087007744 cpu: 6.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444269 -0.268467 -1.182618 2 6 0 1.615102 -0.435670 0.647960 3 6 0 2.831672 -0.191730 1.290316 4 6 0 0.535190 -0.837568 1.439410 5 6 0 2.961262 -0.328755 2.665069 6 6 0 0.663558 -0.973625 2.814300 7 6 0 1.875957 -0.716934 3.435021 8 8 0 -0.327129 -0.515842 -1.130001 9 14 0 -1.659303 0.360378 -1.324221 10 1 0 1.125442 1.024518 -1.628720 11 6 0 1.519512 -1.886411 -2.093317 12 6 0 3.255875 0.012359 -1.651960 13 6 0 -2.391508 0.963012 0.275318 14 6 0 -3.479037 0.325871 0.877532 15 6 0 -1.810453 2.045905 0.942067 16 6 0 -3.968791 0.754041 2.104913 17 6 0 -2.296165 2.479452 2.167271 18 6 0 -3.377177 1.831345 2.750534 19 1 0 -3.949322 -0.510910 0.374293 20 1 0 -0.961045 2.556178 0.498736 21 1 0 -4.814612 0.250808 2.556837 22 1 0 -1.831616 3.319473 2.668386 23 1 0 -3.758137 2.167497 3.706908 24 1 0 3.187278 0.410053 -2.673021 25 1 0 3.776562 0.773423 -1.072288 26 6 0 2.948872 -2.220853 -2.518238 27 6 0 3.917978 -1.351989 -1.703307 28 1 0 1.974823 -0.820285 4.508209 29 1 0 3.702553 0.106527 0.731237 30 1 0 -0.416966 -1.046191 0.978359 31 1 0 3.158610 -3.283786 -2.397504 32 1 0 3.078847 -1.984260 -3.576292 33 1 0 4.030186 -1.763296 -0.695739 34 1 0 1.100394 -2.612218 -1.394844 35 1 0 0.823469 -1.828256 -2.928054 36 1 0 3.916343 -0.129282 3.131464 37 1 0 -0.196273 -1.281325 3.398301 38 1 0 4.908388 -1.338373 -2.160823 39 8 0 -1.229983 1.646047 -2.259354 40 1 0 -1.909771 2.295948 -2.451458 41 8 0 -2.845316 -0.534476 -2.020476 42 1 0 -2.575537 -1.184945 -2.672522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846120 0.000000 3 C 2.836579 1.397201 0.000000 4 C 2.832902 1.397900 2.390223 0.000000 5 C 4.136375 2.427407 1.387629 2.765313 0.000000 6 C 4.133051 2.426491 2.763078 1.387557 2.391144 7 C 4.659407 2.813337 2.406032 2.407213 1.386145 8 O 1.789362 2.634356 3.992619 2.729281 5.025045 9 Si 3.169805 3.904474 5.225848 3.726732 6.143204 10 H 1.404446 2.748670 3.593222 3.637194 4.861913 11 C 1.858165 3.102965 4.005332 3.814331 5.210295 12 C 1.892369 2.860507 2.979696 4.204886 4.340495 13 C 4.284310 4.260058 5.444746 3.628052 6.002643 14 C 5.369954 5.155861 6.345341 4.217027 6.715749 15 C 4.523696 4.240181 5.165037 3.750174 5.601518 16 C 6.415186 5.892197 6.914069 4.823065 7.036466 17 C 5.723956 5.109232 5.847989 4.421422 5.981168 18 C 6.566982 5.872224 6.691403 4.914138 6.696950 19 H 5.619037 5.571657 6.850025 4.620825 7.282651 20 H 4.073219 3.950943 4.749979 3.826368 5.329196 21 H 7.309362 6.742127 7.763090 5.572575 7.798194 22 H 6.199595 5.482981 5.997823 4.938941 6.023393 23 H 7.543634 6.708601 7.404826 5.710045 7.243412 24 H 2.391604 3.770398 4.024505 5.049972 5.393712 25 H 2.556814 3.015472 2.721440 4.405724 3.980873 26 C 2.803483 3.871774 4.316962 4.837594 5.517867 27 C 2.750340 3.416334 3.389401 4.645918 4.587485 28 H 5.742082 3.896004 3.388821 3.389745 2.147517 29 H 2.983842 2.158325 1.077015 3.380091 2.116291 30 H 2.956158 2.147369 3.373583 1.078282 3.843452 31 H 3.675195 4.446239 4.823663 5.252450 5.865220 32 H 3.368302 4.731277 5.192122 5.739543 6.458258 33 H 3.026306 3.066064 2.801905 4.198908 3.807300 34 H 2.378330 3.029081 4.008262 3.391435 5.015967 35 H 2.421751 3.918399 4.950327 4.487684 6.172656 36 H 4.974116 3.399614 2.137811 3.846676 1.081432 37 H 4.970120 3.400087 3.846982 2.137572 3.378616 38 H 3.755223 4.421524 4.187828 5.686594 5.300931 39 O 3.460686 4.569521 5.698651 4.792184 6.761384 40 H 4.408602 5.430733 6.532281 5.561978 7.536237 41 O 4.378734 5.198619 6.580807 4.846700 7.464114 42 H 4.383901 5.398932 6.777055 5.167715 7.738158 6 7 8 9 10 6 C 0.000000 7 C 1.386036 0.000000 8 O 4.092498 5.072815 0.000000 9 Si 4.929767 6.025699 1.606291 0.000000 10 H 4.893499 5.407162 2.175176 2.878994 0.000000 11 C 5.064636 5.661913 2.493296 3.967926 2.973995 12 C 5.257352 5.321036 3.659147 4.938371 2.358760 13 C 4.419324 5.569309 2.902343 1.859521 3.999761 14 C 4.754036 6.025293 3.830561 2.856631 5.288727 15 C 4.329382 5.238102 3.613345 2.828411 4.033814 16 C 4.994669 6.172036 5.033783 4.153031 6.321739 17 C 4.593729 5.406540 4.870410 4.133592 5.313547 18 C 4.919295 5.878576 5.465403 4.660307 6.332647 19 H 5.238931 6.583644 3.922143 2.981322 5.667700 20 H 4.523348 5.232935 3.534394 2.938073 3.350445 21 H 5.619241 6.816996 5.858160 5.003059 7.307651 22 H 4.967683 5.534113 5.603648 4.972610 5.698784 23 H 5.496798 6.335367 6.509056 5.743086 7.322886 24 H 6.196323 6.348058 3.948322 5.031012 2.391506 25 H 5.277171 5.113639 4.301838 5.457353 2.720496 26 C 5.934155 6.233315 3.945434 5.415137 3.827345 27 C 5.580607 5.565569 4.364488 5.846535 3.667642 28 H 2.147616 1.082676 6.097629 6.972667 6.464259 29 H 3.839449 3.365262 4.482175 5.747943 3.612977 30 H 2.131543 3.376550 2.175896 2.970474 3.669293 31 H 6.222944 6.500176 4.628008 6.135483 4.825586 32 H 6.906132 7.225757 4.443114 5.746235 4.081858 33 H 4.927285 4.774804 4.553122 6.105347 4.132783 34 H 4.537919 5.246065 2.550050 4.056753 3.644334 35 H 5.807805 6.544577 2.505853 3.677847 3.149249 36 H 3.375517 2.144915 6.026323 7.154071 5.637351 37 H 1.083996 2.148028 4.594411 5.209402 5.686368 38 H 6.550074 6.394944 5.399055 6.835220 4.491889 39 O 6.015824 6.903365 2.600836 1.646734 2.516352 40 H 6.711210 7.619700 3.486713 2.253847 3.392043 41 O 5.990001 7.217074 2.671060 1.640781 4.283790 42 H 6.375078 7.572115 2.807563 2.246202 4.434918 11 12 13 14 15 11 C 0.000000 12 C 2.610571 0.000000 13 C 5.387553 6.042440 0.000000 14 C 6.221385 7.201088 1.396900 0.000000 15 C 5.980413 6.044168 1.398155 2.397260 0.000000 16 C 7.397202 8.176795 2.424646 1.389119 2.771200 17 C 7.195330 7.176226 2.426555 2.774982 1.387445 18 C 7.827015 8.166275 2.802185 2.405195 2.402335 19 H 6.155424 7.502957 2.146864 1.083799 3.381484 20 H 5.710386 5.373911 2.152747 3.384973 1.085548 21 H 8.143265 9.105141 3.403527 2.146966 3.854196 22 H 7.810577 7.448823 3.404874 3.857824 2.145367 23 H 8.827817 9.086168 3.885134 3.387455 3.384169 24 H 2.896765 1.097921 6.334140 7.553362 6.381394 25 H 3.634761 1.089198 6.316413 7.526342 6.073843 26 C 1.528227 2.414938 6.816202 7.702927 7.268433 27 C 2.488042 1.517387 7.005983 8.011977 7.166492 28 H 6.702543 6.346816 6.337378 6.651322 5.938074 29 H 4.088469 2.426524 6.170820 7.186429 5.847980 30 H 3.727078 4.639920 2.903443 3.356934 3.391781 31 H 2.175276 3.380809 7.482185 8.234917 8.015606 32 H 2.154138 2.778647 7.310683 8.257063 7.782226 33 H 2.876085 2.160293 7.043711 7.951618 7.162784 34 H 1.091018 3.405966 5.269259 5.896376 5.969279 35 H 1.088413 3.306490 5.328119 6.134681 6.076554 36 H 6.010876 4.830882 7.009969 7.744613 6.505466 37 H 5.785147 6.252686 4.428220 4.440034 4.439496 38 H 3.433567 2.194133 8.032412 9.074702 8.137819 39 O 4.479459 4.812565 2.870582 4.079358 3.278098 40 H 5.420367 5.704198 3.073125 4.174443 3.404174 41 O 4.569985 6.136723 2.778323 3.088729 4.062754 42 H 4.194874 6.039905 3.652033 3.962545 4.908055 16 17 18 19 20 16 C 0.000000 17 C 2.403874 0.000000 18 C 1.388314 1.388822 0.000000 19 H 2.143718 3.858752 3.385267 0.000000 20 H 3.856688 2.138327 3.381372 4.283960 0.000000 21 H 1.083002 3.385439 2.145189 2.468287 4.939686 22 H 3.386216 1.082847 2.147099 4.941597 2.459247 23 H 2.146770 2.145963 1.082949 4.279806 4.274010 24 H 8.611406 7.601250 8.632908 7.814432 5.645749 25 H 8.371707 7.091071 8.179801 7.964382 5.300118 26 C 8.836152 8.459154 9.176010 7.673051 6.870925 27 C 9.007720 8.262983 9.120833 8.180357 6.627792 28 H 6.601582 5.882992 6.226112 7.230523 6.007970 29 H 7.820216 6.608902 7.561424 7.685039 5.272949 30 H 4.138287 4.168340 4.492624 3.623391 3.674659 31 H 9.347495 9.154598 9.766441 8.117536 7.711352 32 H 9.457462 9.044556 9.811616 8.195915 7.317250 33 H 8.841056 8.137595 8.925652 8.147759 6.707981 34 H 7.019732 7.081693 7.548381 5.748475 5.877711 35 H 7.413823 7.365514 7.955154 5.951506 5.843855 36 H 8.000588 6.806646 7.562051 8.343639 6.158885 37 H 4.477439 4.479780 4.497384 4.880936 4.870194 38 H 10.068715 9.231131 10.139977 9.250434 7.529345 39 O 5.229108 4.628857 5.453784 4.356991 2.916800 40 H 5.232357 4.638495 5.424929 4.474717 3.109894 41 O 4.465569 5.188695 5.351871 2.637101 4.410108 42 H 5.340853 6.076961 6.257010 3.409500 5.163280 21 22 23 24 25 21 H 0.000000 22 H 4.281053 0.000000 23 H 2.472347 2.473268 0.000000 24 H 9.560702 7.885725 9.593273 0.000000 25 H 9.340875 7.206016 9.030827 1.744030 0.000000 26 C 9.598811 8.969356 10.148597 2.646216 3.426592 27 C 9.847635 8.601865 10.028955 2.139873 2.221612 28 H 7.145035 5.917054 6.514273 7.386057 6.076851 29 H 8.711816 6.686000 8.292413 3.456387 1.924300 30 H 4.849030 4.890445 5.379237 5.333272 5.010171 31 H 10.030510 9.704052 10.715490 3.704211 4.312657 32 H 10.242924 9.551870 10.817875 2.561325 3.789677 33 H 9.636717 8.456512 9.772021 3.056727 2.577025 34 H 7.668116 7.764759 8.513452 3.888822 4.327641 35 H 8.136000 8.054113 8.998882 3.265373 4.351247 36 H 8.758096 6.719181 8.031437 5.874901 4.301853 37 H 4.938071 4.937050 4.967543 7.153331 6.323890 38 H 10.923303 9.510229 11.037665 2.506304 2.631658 39 O 6.163762 5.238792 6.500750 4.605540 5.218820 40 H 6.140336 5.221735 6.431051 5.439265 6.046038 41 O 5.044461 6.153531 6.398189 6.140859 6.816079 42 H 5.866945 7.026272 7.303050 5.979470 6.837040 26 27 28 29 30 26 C 0.000000 27 C 1.535645 0.000000 28 H 7.230582 6.530045 0.000000 29 H 4.067410 2.846169 4.255531 0.000000 30 H 4.993484 5.106523 4.269839 4.284888 0.000000 31 H 1.090135 2.188696 7.426915 4.645333 5.402594 32 H 1.091947 2.147552 8.242139 4.828582 5.817690 33 H 2.167972 1.094055 5.674051 2.374835 4.805622 34 H 2.198193 3.101952 6.230705 4.322386 3.222873 35 H 2.199868 3.361967 7.592077 5.042115 4.172573 36 H 6.101622 4.986985 2.478390 2.421239 4.924850 37 H 6.766099 6.554271 2.481554 4.923435 2.441335 38 H 2.178582 1.091063 7.304123 3.450477 6.188637 39 O 5.699365 5.983219 7.883748 5.970232 4.288581 40 H 6.634182 6.915911 8.557917 6.813318 5.016174 41 O 6.055102 6.819903 8.120293 7.131438 3.892525 42 H 5.622811 6.567574 8.508916 7.257265 4.243539 31 32 33 34 35 31 H 0.000000 32 H 1.756323 0.000000 33 H 2.442855 3.041620 0.000000 34 H 2.385914 3.011199 3.129392 0.000000 35 H 2.802309 2.351867 3.907746 1.744138 0.000000 36 H 6.410502 7.009730 4.162984 5.880646 7.012142 37 H 6.989739 7.737279 5.903933 5.140706 6.431313 38 H 2.627237 2.401654 1.760191 4.087814 4.185115 39 O 6.601673 5.786144 6.460486 4.930604 4.090795 40 H 7.538225 6.668713 7.405613 5.853855 4.970594 41 O 6.614226 6.294295 7.108970 4.503005 3.994691 42 H 6.112382 5.781675 6.919374 4.145123 3.468774 36 37 38 39 40 36 H 0.000000 37 H 4.279255 0.000000 38 H 5.518546 7.547496 0.000000 39 O 7.661421 6.453459 6.826131 0.000000 40 H 8.425815 7.067718 7.731756 0.959889 0.000000 41 O 8.510388 6.077694 7.796530 2.724160 3.012025 42 H 8.771841 6.521126 7.502967 3.161604 3.550878 41 42 41 O 0.000000 42 H 0.959716 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3785693 0.2109355 0.1550402 Leave Link 202 at Sat Mar 3 20:19:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.3542944359 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031896296 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.3511048062 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 229 GePol: Fraction of low-weight points (<1% of avg) = 6.55% GePol: Cavity surface area = 389.558 Ang**2 GePol: Cavity volume = 489.624 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152421002 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.3358627060 Hartrees. Leave Link 301 at Sat Mar 3 20:19:47 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44617 LenP2D= 96464. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.21D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 20:19:50 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:19:51 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000124 0.000036 Rot= 1.000000 0.000026 -0.000022 0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46112182748 Leave Link 401 at Sat Mar 3 20:19:59 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2375 676. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-15 for 1382 1257. E= -1479.00473653496 DIIS: error= 2.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00473653496 IErMin= 1 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-05 BMatP= 4.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=2.17D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -1479.00479584047 Delta-E= -0.000059305507 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00479584047 IErMin= 2 ErrMin= 5.87D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 4.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.107D+01 Coeff: -0.655D-01 0.107D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=1.96D-04 DE=-5.93D-05 OVMax= 8.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 1.07D+00 E= -1479.00479879157 Delta-E= -0.000002951102 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00479879157 IErMin= 3 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-01 0.510D+00 0.551D+00 Coeff: -0.605D-01 0.510D+00 0.551D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=9.96D-05 DE=-2.95D-06 OVMax= 5.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.07D+00 7.76D-01 E= -1479.00480022487 Delta-E= -0.000001433300 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00480022487 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-02-0.799D-01 0.174D+00 0.909D+00 Coeff: -0.335D-02-0.799D-01 0.174D+00 0.909D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=2.97D-05 DE=-1.43D-06 OVMax= 1.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 1.00D+00 1.07D+00 9.02D-01 1.04D+00 E= -1479.00480037965 Delta-E= -0.000000154780 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00480037965 IErMin= 5 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.558D-01 0.277D-01 0.297D+00 0.729D+00 Coeff: 0.217D-02-0.558D-01 0.277D-01 0.297D+00 0.729D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.04D-05 DE=-1.55D-07 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.07D+00 9.23D-01 1.08D+00 9.07D-01 E= -1479.00480038596 Delta-E= -0.000000006311 Rises=F Damp=F DIIS: error= 9.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00480038596 IErMin= 6 ErrMin= 9.50D-07 ErrMax= 9.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.188D-01-0.546D-02 0.484D-01 0.348D+00 0.627D+00 Coeff: 0.140D-02-0.188D-01-0.546D-02 0.484D-01 0.348D+00 0.627D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=3.01D-06 DE=-6.31D-09 OVMax= 7.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 1.07D+00 9.29D-01 1.09D+00 9.56D-01 CP: 8.58D-01 E= -1479.00480038712 Delta-E= -0.000000001161 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00480038712 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.149D-03-0.593D-02-0.182D-01 0.457D-01 0.238D+00 Coeff-Com: 0.740D+00 Coeff: 0.262D-03-0.149D-03-0.593D-02-0.182D-01 0.457D-01 0.238D+00 Coeff: 0.740D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=9.90D-07 DE=-1.16D-09 OVMax= 3.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.07D+00 9.29D-01 1.09D+00 9.71D-01 CP: 9.42D-01 8.98D-01 E= -1479.00480038724 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00480038724 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 8.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-04 0.223D-02-0.204D-02-0.136D-01-0.212D-01 0.281D-01 Coeff-Com: 0.314D+00 0.693D+00 Coeff: -0.505D-04 0.223D-02-0.204D-02-0.136D-01-0.212D-01 0.281D-01 Coeff: 0.314D+00 0.693D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=2.68D-07 DE=-1.17D-10 OVMax= 1.47D-06 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00480039 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 1.473734051830D+03 PE=-7.574127114009D+03 EE= 2.574052399086D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Sat Mar 3 20:36:07 2018, MaxMem= 3087007744 cpu: 11558.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:36:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48354350D+02 Leave Link 801 at Sat Mar 3 20:36:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:36:08 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:36:08 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:36:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:36:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44617 LenP2D= 96464. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 20:36:31 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:36:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 20:41:16 2018, MaxMem= 3087007744 cpu: 3413.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52341178D-01-1.57463873D-01 1.25782103D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000032486 0.000007915 -0.000151718 2 6 -0.000281172 -0.000045429 -0.000012797 3 6 -0.000608814 0.000012517 0.000320687 4 6 -0.000293332 -0.000361772 -0.000290970 5 6 -0.000687702 0.000094762 -0.000244963 6 6 -0.000590480 -0.000614134 0.000329521 7 6 -0.000284809 -0.000050895 -0.000029644 8 8 -0.000006024 -0.000026169 -0.000087316 9 14 -0.000021883 -0.000039363 0.000043313 10 1 0.000004528 -0.000000268 -0.000003712 11 6 0.000022055 -0.000039549 0.000005329 12 6 -0.000017851 -0.000024873 -0.000067164 13 6 0.000035228 -0.000005382 0.000050995 14 6 -0.000069317 0.000137542 -0.000042248 15 6 0.000175458 -0.000140084 0.000094708 16 6 -0.000062594 0.000184569 -0.000021378 17 6 0.000184431 -0.000097288 0.000111216 18 6 0.000073243 0.000049994 0.000012142 19 1 0.000019869 0.000000430 0.000008088 20 1 -0.000016766 0.000007186 -0.000010789 21 1 0.000018352 -0.000008715 0.000002877 22 1 -0.000021561 0.000001642 -0.000009544 23 1 -0.000005182 -0.000005497 0.000003126 24 1 0.000011349 0.000010809 0.000012668 25 1 0.000012959 0.000010867 0.000026508 26 6 0.000047625 -0.000122722 0.000163687 27 6 0.000004279 -0.000007273 0.000109471 28 1 0.000057192 0.000025185 -0.000020995 29 1 0.000618231 0.000267245 -0.000363129 30 1 0.000432351 0.000166199 0.000187650 31 1 -0.000010087 0.000019513 -0.000015679 32 1 -0.000011038 0.000005226 0.000010131 33 1 0.000001521 -0.000013452 0.000001146 34 1 0.000007771 0.000002180 -0.000006632 35 1 0.000000718 0.000003632 0.000009924 36 1 0.000641607 0.000192526 0.000273672 37 1 0.000768421 0.000398383 -0.000471072 38 1 -0.000003762 0.000001964 -0.000012214 39 8 -0.000082330 0.000023500 0.000004464 40 1 0.000032122 -0.000027935 0.000004010 41 8 -0.000067005 0.000001737 0.000073158 42 1 0.000004887 0.000005280 0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768421 RMS 0.000198545 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 20:41:16 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 300 Point Number: 191 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444269 -0.268467 -1.182618 2 6 1.615102 -0.435670 0.647960 3 6 2.831672 -0.191730 1.290316 4 6 0.535190 -0.837568 1.439410 5 6 2.961262 -0.328755 2.665069 6 6 0.663558 -0.973625 2.814300 7 6 1.875957 -0.716934 3.435021 8 8 -0.327129 -0.515842 -1.130001 9 14 -1.659303 0.360378 -1.324221 10 1 1.125442 1.024518 -1.628720 11 6 1.519512 -1.886411 -2.093317 12 6 3.255875 0.012359 -1.651960 13 6 -2.391508 0.963012 0.275318 14 6 -3.479037 0.325871 0.877532 15 6 -1.810453 2.045905 0.942067 16 6 -3.968791 0.754041 2.104913 17 6 -2.296165 2.479452 2.167271 18 6 -3.377177 1.831345 2.750534 19 1 -3.949322 -0.510910 0.374293 20 1 -0.961045 2.556178 0.498736 21 1 -4.814612 0.250808 2.556837 22 1 -1.831616 3.319473 2.668386 23 1 -3.758137 2.167497 3.706908 24 1 3.187278 0.410053 -2.673021 25 1 3.776562 0.773423 -1.072288 26 6 2.948872 -2.220853 -2.518238 27 6 3.917978 -1.351989 -1.703307 28 1 1.974823 -0.820285 4.508209 29 1 3.702553 0.106527 0.731237 30 1 -0.416966 -1.046191 0.978359 31 1 3.158610 -3.283786 -2.397504 32 1 3.078847 -1.984260 -3.576292 33 1 4.030186 -1.763296 -0.695739 34 1 1.100394 -2.612218 -1.394844 35 1 0.823469 -1.828256 -2.928054 36 1 3.916343 -0.129282 3.131464 37 1 -0.196273 -1.281325 3.398301 38 1 4.908388 -1.338373 -2.160823 39 8 -1.229983 1.646047 -2.259354 40 1 -1.909771 2.295948 -2.451458 41 8 -2.845316 -0.534476 -2.020476 42 1 -2.575537 -1.184945 -2.672522 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10507 NET REACTION COORDINATE UP TO THIS POINT = 21.27602 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. Point Number192 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 20:41:17 2018, MaxMem= 3087007744 cpu: 7.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444027 -0.268433 -1.183723 2 6 0 1.614378 -0.436016 0.646804 3 6 0 2.829763 -0.186992 1.289894 4 6 0 0.535826 -0.842745 1.437464 5 6 0 2.959177 -0.323709 2.664656 6 6 0 0.664067 -0.978940 2.812383 7 6 0 1.874969 -0.716928 3.433897 8 8 0 -0.327268 -0.516105 -1.131257 9 14 0 -1.659620 0.360130 -1.323910 10 1 0 1.125073 1.024227 -1.630752 11 6 0 1.519879 -1.886997 -2.093076 12 6 0 3.255781 0.012299 -1.652594 13 6 0 -2.390623 0.962898 0.276133 14 6 0 -3.480268 0.328344 0.877215 15 6 0 -1.807156 2.043859 0.943905 16 6 0 -3.969795 0.757186 2.104460 17 6 0 -2.292610 2.478054 2.168986 18 6 0 -3.375818 1.832548 2.751084 19 1 0 -3.952228 -0.506985 0.373243 20 1 0 -0.956228 2.552219 0.501383 21 1 0 -4.817095 0.255812 2.555559 22 1 0 -1.826364 3.316619 2.670852 23 1 0 -3.756615 2.169124 3.707376 24 1 0 3.187896 0.408730 -2.674073 25 1 0 3.776056 0.774070 -1.073610 26 6 0 2.949750 -2.222429 -2.515499 27 6 0 3.918168 -1.351956 -1.701405 28 1 0 1.974168 -0.818648 4.507153 29 1 0 3.700413 0.118419 0.731128 30 1 0 -0.414744 -1.052796 0.976127 31 1 0 3.159160 -3.285075 -2.392430 32 1 0 3.080909 -1.988050 -3.573834 33 1 0 4.030018 -1.761509 -0.693099 34 1 0 1.099078 -2.612195 -1.395039 35 1 0 0.825301 -1.828779 -2.929043 36 1 0 3.914049 -0.116727 3.132190 37 1 0 -0.193778 -1.285922 3.395459 38 1 0 4.908753 -1.338840 -2.158542 39 8 0 -1.230980 1.645863 -2.259301 40 1 0 -1.910378 2.296535 -2.449679 41 8 0 -2.846312 -0.534612 -2.019148 42 1 0 -2.577138 -1.184117 -2.672420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.846059 0.000000 3 C 2.836490 1.397404 0.000000 4 C 2.832893 1.397801 2.390385 0.000000 5 C 4.136273 2.427514 1.387592 2.765507 0.000000 6 C 4.133040 2.426435 2.763221 1.387586 2.391376 7 C 4.659321 2.813309 2.406078 2.407255 1.386311 8 O 1.789297 2.633991 3.992134 2.729460 5.024609 9 Si 3.169758 3.903412 5.223588 3.727208 6.140813 10 H 1.404470 2.749361 3.592101 3.639607 4.861214 11 C 1.858070 3.101809 4.006282 3.810976 5.210707 12 C 1.892380 2.860493 2.979839 4.204487 4.340452 13 C 4.283911 4.258449 5.440808 3.629481 5.998396 14 C 5.371433 5.156816 6.344475 4.220703 6.714653 15 C 4.521470 4.236148 5.157270 3.750419 5.593237 16 C 6.416659 5.893342 6.912958 4.827554 7.035112 17 C 5.722439 5.106212 5.840718 4.422994 5.973009 18 C 6.567172 5.871664 6.687515 4.917697 6.692464 19 H 5.621444 5.573776 6.851135 4.624709 7.283659 20 H 4.069015 3.944453 4.739067 3.824689 5.317999 21 H 7.311547 6.744318 7.763532 5.577699 7.798600 22 H 6.197242 5.478846 5.988477 4.939787 6.012772 23 H 7.543952 6.708310 7.401073 5.713921 7.239015 24 H 2.391814 3.770647 4.024448 5.050189 5.393590 25 H 2.556814 3.016121 2.721261 4.406663 3.980836 26 C 2.803378 3.869709 4.317223 4.832854 5.517176 27 C 2.750161 3.414744 3.389637 4.642417 4.586878 28 H 5.741938 3.895914 3.388479 3.390044 2.147091 29 H 2.984557 2.160104 1.078668 3.381916 2.117414 30 H 2.955538 2.146207 3.372668 1.077281 3.842660 31 H 3.674613 4.443020 4.823498 5.245470 5.863771 32 H 3.368842 4.730043 5.192565 5.736051 6.457833 33 H 3.026108 3.063917 2.802138 4.194378 3.806375 34 H 2.378416 3.028269 4.010704 3.386928 5.017794 35 H 2.421496 3.917794 4.951036 4.485805 6.173178 36 H 4.975050 3.401114 2.138847 3.848583 1.083148 37 H 4.968560 3.398069 3.844847 2.135994 3.376544 38 H 3.755045 4.420176 4.188157 5.683296 5.300432 39 O 3.460789 4.568996 5.696119 4.793834 6.758845 40 H 4.408372 5.429452 6.528495 5.563171 7.532242 41 O 4.379018 5.197574 6.579394 4.845820 7.462319 42 H 4.384571 5.398677 6.777077 5.167033 7.737924 6 7 8 9 10 6 C 0.000000 7 C 1.386078 0.000000 8 O 4.092585 5.072554 0.000000 9 Si 4.929660 6.024127 1.606257 0.000000 10 H 4.895574 5.407830 2.175181 2.879182 0.000000 11 C 5.061670 5.660616 2.493270 3.968678 2.974028 12 C 5.256952 5.320789 3.659132 4.938642 2.358897 13 C 4.419777 5.566737 2.902693 1.859525 4.000010 14 C 4.757035 6.025594 3.832552 2.856698 5.289925 15 C 4.328449 5.232596 3.612448 2.828373 4.033172 16 C 4.998797 6.172656 5.035785 4.153106 6.323037 17 C 4.594204 5.401539 4.870232 4.133595 5.313396 18 C 4.922286 5.876805 5.466480 4.660358 6.333395 19 H 5.242359 6.585432 3.924785 2.981321 5.669179 20 H 4.520526 5.225192 3.532097 2.937977 3.348517 21 H 5.624386 6.819196 5.860632 5.003081 7.309242 22 H 4.967304 5.527351 5.602954 4.972601 5.698231 23 H 5.500341 6.333942 6.510241 5.743143 7.323747 24 H 6.196494 6.348085 3.948669 5.032267 2.392195 25 H 5.278112 5.114179 4.301761 5.457158 2.720423 26 C 5.929328 6.230328 3.945443 5.416252 3.827924 27 C 5.576970 5.563205 4.364338 5.846833 3.667781 28 H 2.148093 1.082620 6.097524 6.971028 6.464597 29 H 3.841251 3.366750 4.482556 5.745568 3.609894 30 H 2.130991 3.375829 2.176409 2.972583 3.671631 31 H 6.215611 6.495430 4.627411 6.135951 4.825738 32 H 6.902405 7.223457 4.443926 5.748801 4.083464 33 H 4.922442 4.771528 4.552906 6.105018 4.132580 34 H 4.534220 5.245251 2.549047 4.055883 3.644146 35 H 5.806220 6.544082 2.506704 3.680028 3.148820 36 H 3.377583 2.146884 6.027044 7.151923 5.636114 37 H 1.081718 2.145914 4.593647 5.208707 5.686734 38 H 6.546523 6.392650 5.398900 6.835687 4.492091 39 O 6.016873 6.902333 2.600631 1.646753 2.516444 40 H 6.711617 7.617498 3.486462 2.253863 3.391662 41 O 5.988646 7.215222 2.671006 1.640780 4.284008 42 H 6.374211 7.571435 2.807728 2.246112 4.434887 11 12 13 14 15 11 C 0.000000 12 C 2.610499 0.000000 13 C 5.387678 6.041978 0.000000 14 C 6.223490 7.202372 1.396884 0.000000 15 C 5.978633 6.041720 1.398152 2.397236 0.000000 16 C 7.399158 8.177974 2.424641 1.389127 2.771177 17 C 7.194020 7.174195 2.426561 2.774970 1.387449 18 C 7.827436 8.166015 2.802193 2.405188 2.402342 19 H 6.158825 7.505269 2.146765 1.083747 3.381390 20 H 5.706922 5.369528 2.152712 3.384915 1.085511 21 H 8.146083 9.107095 3.403457 2.146906 3.854124 22 H 7.808327 7.445731 3.404860 3.857762 2.145375 23 H 8.828292 9.085971 3.885144 3.387426 3.384206 24 H 2.896585 1.097810 6.334879 7.555297 6.380749 25 H 3.634684 1.089130 6.315488 7.527193 6.070832 26 C 1.528230 2.415009 6.816091 7.704679 7.266144 27 C 2.488265 1.517343 7.005001 8.013085 7.163000 28 H 6.701550 6.346297 6.334574 6.651534 5.932040 29 H 4.092988 2.427156 6.166107 7.185233 5.838314 30 H 3.722723 4.638680 2.908111 3.363743 3.395456 31 H 2.175196 3.380734 7.481082 8.235859 8.012051 32 H 2.153990 2.779054 7.312181 8.259936 7.781995 33 H 2.876887 2.160200 7.041763 7.952217 7.157738 34 H 1.090981 3.406709 5.268028 5.897484 5.966213 35 H 1.088425 3.305468 5.329989 6.138298 6.076750 36 H 6.014093 4.831575 7.005108 7.743314 6.495300 37 H 5.781169 6.250413 4.428714 4.443920 4.438530 38 H 3.433545 2.194054 8.031595 9.075846 8.134572 39 O 4.480620 4.813278 2.870477 4.078343 3.278858 40 H 5.421787 5.704584 3.072340 4.172116 3.404543 41 O 4.571437 6.137509 2.778219 3.087962 4.063009 42 H 4.197050 6.041059 3.652181 3.962712 4.908208 16 17 18 19 20 16 C 0.000000 17 C 2.403851 0.000000 18 C 1.388285 1.388832 0.000000 19 H 2.143723 3.858689 3.385232 0.000000 20 H 3.856629 2.138298 3.381346 4.283826 0.000000 21 H 1.082951 3.385383 2.145136 2.468270 4.939577 22 H 3.386118 1.082796 2.147024 4.941483 2.459277 23 H 2.146708 2.146017 1.082951 4.279751 4.274029 24 H 8.613266 7.600874 8.633767 7.817036 5.643742 25 H 8.372493 7.088491 8.179118 7.966233 5.294991 26 C 8.837547 8.457026 9.175650 7.676255 6.866986 27 C 9.008499 8.259702 9.119647 8.182987 6.622280 28 H 6.602036 5.877130 6.223742 7.232463 5.999679 29 H 7.818321 6.599366 7.555892 7.686490 5.259321 30 H 4.145788 4.173271 4.499294 3.629763 3.676236 31 H 9.347935 9.151064 9.764822 8.120257 7.706138 32 H 9.460009 9.044378 9.812792 8.199878 7.315730 33 H 8.841220 8.132715 8.923343 8.150287 6.700573 34 H 7.020876 7.079298 7.547899 5.751037 5.872978 35 H 7.417299 7.366144 7.957296 5.956259 5.842500 36 H 7.998434 6.795827 7.555599 8.345203 6.145243 37 H 4.483221 4.480719 4.501717 4.885333 4.867065 38 H 10.069514 9.227990 10.138848 9.253048 7.524196 39 O 5.228123 4.629182 5.453361 4.355484 2.918620 40 H 5.229817 4.638009 5.423167 4.471887 3.112000 41 O 4.464874 5.188758 5.351536 2.635783 4.410671 42 H 5.341043 6.077143 6.257201 3.409611 5.163388 21 22 23 24 25 21 H 0.000000 22 H 4.280924 0.000000 23 H 2.472259 2.473256 0.000000 24 H 9.563071 7.884596 9.594171 0.000000 25 H 9.342468 7.202268 9.030235 1.743814 0.000000 26 C 9.601104 8.966078 10.148164 2.646669 3.426490 27 C 9.849441 8.597201 10.027722 2.139952 2.221331 28 H 7.147338 5.909016 6.512165 7.385770 6.076880 29 H 8.711795 6.673550 8.286778 3.455770 1.921635 30 H 4.856723 4.894543 5.385962 5.332826 5.010156 31 H 10.032005 9.699208 10.713723 3.704638 4.312367 32 H 10.246114 9.550756 10.818958 2.562337 3.789941 33 H 9.638193 8.449897 9.769631 3.056692 2.576518 34 H 7.670319 7.761477 8.513131 3.889097 4.328547 35 H 8.140210 8.053898 9.001069 3.263941 4.350219 36 H 8.758091 6.704703 8.024651 5.875040 4.301316 37 H 4.945447 4.936980 4.972770 7.151698 6.322636 38 H 10.925098 9.505690 11.036457 2.506216 2.631438 39 O 6.162413 5.239496 6.500297 4.607494 5.218840 40 H 6.137260 5.221826 6.429164 5.441191 6.045412 41 O 5.043480 6.153728 6.397805 6.142515 6.816337 42 H 5.867075 7.026439 7.303232 5.981035 6.837673 26 27 28 29 30 26 C 0.000000 27 C 1.535677 0.000000 28 H 7.227724 6.527614 0.000000 29 H 4.072303 2.850726 4.256334 0.000000 30 H 4.987917 5.102235 4.269645 4.285590 0.000000 31 H 1.090052 2.188734 7.422379 4.651166 5.394723 32 H 1.091884 2.147465 8.239826 4.832566 5.813470 33 H 2.168079 1.094041 5.670814 2.381426 4.800468 34 H 2.198257 3.103115 6.230446 4.329409 3.216491 35 H 2.199833 3.361588 7.591921 5.045265 4.170158 36 H 6.104117 4.988933 2.479184 2.421990 4.925777 37 H 6.760046 6.549082 2.480765 4.922961 2.440561 38 H 2.178495 1.091057 7.301635 3.454545 6.184463 39 O 5.701564 5.984303 7.882365 5.966102 4.291503 40 H 6.636733 6.916888 8.555207 6.807547 5.019072 41 O 6.057180 6.821085 8.118516 7.130923 3.892648 42 H 5.625763 6.569630 8.508479 7.258676 4.243241 31 32 33 34 35 31 H 0.000000 32 H 1.756164 0.000000 33 H 2.442821 3.041507 0.000000 34 H 2.385685 3.010707 3.131580 0.000000 35 H 2.802793 2.351359 3.908219 1.744093 0.000000 36 H 6.413245 7.011899 4.165524 5.886189 7.014986 37 H 6.981294 7.732244 5.897706 5.136083 6.429038 38 H 2.627472 2.401154 1.760212 4.088764 4.184291 39 O 6.603423 5.790139 6.460748 4.930231 4.092675 40 H 7.540415 6.673405 7.405511 5.853608 4.973122 41 O 6.615896 6.297736 7.109683 4.502440 3.997940 42 H 6.115352 5.785529 6.921387 4.145561 3.472469 36 37 38 39 40 36 H 0.000000 37 H 4.279084 0.000000 38 H 5.520402 7.542250 0.000000 39 O 7.658082 6.453484 6.827512 0.000000 40 H 8.420514 7.067273 7.733127 0.959792 0.000000 41 O 8.509606 6.076049 7.797900 2.724232 3.012760 42 H 8.773159 6.519963 7.505103 3.160949 3.550932 41 42 41 O 0.000000 42 H 0.959727 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3786408 0.2109523 0.1550829 Leave Link 202 at Sat Mar 3 20:41:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.4276942076 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031907085 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.4245034991 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.30% GePol: Cavity surface area = 389.564 Ang**2 GePol: Cavity volume = 489.616 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152440102 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.4092594889 Hartrees. Leave Link 301 at Sat Mar 3 20:41:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44618 LenP2D= 96467. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 20:41:20 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 20:41:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000039 0.000083 0.000044 Rot= 1.000000 0.000062 -0.000037 0.000014 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46116857211 Leave Link 401 at Sat Mar 3 20:41:29 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 2409 693. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 9.48D-15 for 1287 1260. E= -1479.00476449874 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00476449874 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 3.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=1.75D-03 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -1479.00481756736 Delta-E= -0.000053068628 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00481756736 IErMin= 2 ErrMin= 6.02D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-01 0.108D+01 Coeff: -0.828D-01 0.108D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=1.44D-04 DE=-5.31D-05 OVMax= 6.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 1.09D+00 E= -1479.00482048003 Delta-E= -0.000002912666 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00482048003 IErMin= 3 ErrMin= 3.05D-05 ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-01 0.464D+00 0.593D+00 Coeff: -0.573D-01 0.464D+00 0.593D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=8.60D-05 DE=-2.91D-06 OVMax= 4.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.09D+00 8.31D-01 E= -1479.00482125322 Delta-E= -0.000000773191 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00482125322 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 7.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02-0.939D-01 0.246D+00 0.849D+00 Coeff: -0.135D-02-0.939D-01 0.246D+00 0.849D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=2.81D-05 DE=-7.73D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.00D+00 1.09D+00 9.81D-01 9.31D-01 E= -1479.00482140233 Delta-E= -0.000000149109 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00482140233 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.548D-01 0.500D-01 0.267D+00 0.735D+00 Coeff: 0.236D-02-0.548D-01 0.500D-01 0.267D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=6.43D-06 DE=-1.49D-07 OVMax= 1.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 1.09D+00 1.00D+00 9.85D-01 8.68D-01 E= -1479.00482140643 Delta-E= -0.000000004105 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00482140643 IErMin= 6 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.178D-01-0.120D-02 0.449D-01 0.366D+00 0.607D+00 Coeff: 0.133D-02-0.178D-01-0.120D-02 0.449D-01 0.366D+00 0.607D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.88D-06 DE=-4.11D-09 OVMax= 5.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 1.00D+00 1.09D+00 1.01D+00 9.87D-01 9.34D-01 CP: 7.85D-01 E= -1479.00482140746 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00482140746 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03 0.803D-03-0.738D-02-0.185D-01 0.421D-01 0.214D+00 Coeff-Com: 0.769D+00 Coeff: 0.179D-03 0.803D-03-0.738D-02-0.185D-01 0.421D-01 0.214D+00 Coeff: 0.769D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=7.70D-07 DE=-1.03D-09 OVMax= 1.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.97D-09 CP: 1.00D+00 1.09D+00 1.01D+00 9.90D-01 9.41D-01 CP: 8.56D-01 9.62D-01 E= -1479.00482140740 Delta-E= 0.000000000066 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00482140746 IErMin= 8 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-04 0.220D-02-0.346D-02-0.131D-01-0.155D-01 0.403D-01 Coeff-Com: 0.352D+00 0.638D+00 Coeff: -0.476D-04 0.220D-02-0.346D-02-0.131D-01-0.155D-01 0.403D-01 Coeff: 0.352D+00 0.638D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=2.26D-07 DE= 6.59D-11 OVMax= 8.31D-07 Error on total polarization charges = 0.00942 SCF Done: E(RM062X) = -1479.00482141 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0036 KE= 1.473734428059D+03 PE=-7.574274469850D+03 EE= 2.574125960895D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 11439.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48604830D+02 Leave Link 801 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 20:57:28 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 20:57:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44618 LenP2D= 96467. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 20:57:51 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 20:57:51 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 21:02:36 2018, MaxMem= 3087007744 cpu: 3414.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.51265106D-01-1.53315718D-01 1.26856542D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030003 -0.000062838 -0.000130178 2 6 0.000040100 -0.000002810 0.000003713 3 6 0.000138688 0.000439400 -0.000232240 4 6 0.000317803 -0.000153631 -0.000014580 5 6 0.000183469 0.000402844 0.000197626 6 6 0.000608219 0.000077569 -0.000345998 7 6 -0.000035428 -0.000017698 -0.000156672 8 8 -0.000016134 -0.000028274 -0.000078733 9 14 -0.000027754 -0.000014754 0.000030976 10 1 0.000000118 0.000001843 0.000007083 11 6 0.000006683 -0.000024387 -0.000016216 12 6 -0.000026965 -0.000061852 -0.000005500 13 6 0.000034887 -0.000011053 0.000047206 14 6 -0.000050104 0.000144246 -0.000020526 15 6 0.000145945 -0.000133448 0.000109049 16 6 -0.000029815 0.000168722 -0.000038886 17 6 0.000163482 -0.000112350 0.000091483 18 6 0.000075908 0.000046195 0.000018631 19 1 -0.000003773 -0.000019059 -0.000005309 20 1 0.000013435 0.000019167 -0.000015552 21 1 -0.000016878 -0.000016627 0.000014647 22 1 0.000003472 0.000023084 0.000004184 23 1 -0.000001238 0.000002284 0.000000502 24 1 -0.000013753 0.000020097 -0.000057954 25 1 0.000026140 0.000041905 0.000022090 26 6 0.000033971 -0.000077189 0.000146237 27 6 -0.000001642 -0.000023740 0.000099281 28 1 -0.000036836 -0.000013526 0.000022269 29 1 -0.000331482 -0.000169917 0.000206684 30 1 -0.000210923 -0.000048516 -0.000104117 31 1 0.000007481 -0.000029572 0.000001426 32 1 0.000001189 0.000012114 -0.000032373 33 1 0.000002779 -0.000002182 0.000013594 34 1 0.000003923 0.000002819 0.000004574 35 1 -0.000000660 -0.000003908 0.000005732 36 1 -0.000406883 -0.000156868 -0.000180154 37 1 -0.000452817 -0.000221200 0.000312180 38 1 0.000004202 0.000000652 -0.000004145 39 8 -0.000012499 -0.000042623 0.000020644 40 1 -0.000041281 0.000037391 -0.000014068 41 8 -0.000061927 0.000000222 0.000062596 42 1 -0.000003096 0.000007467 0.000010790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608219 RMS 0.000133059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 21:02:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 300 Point Number: 192 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444027 -0.268433 -1.183723 2 6 1.614378 -0.436016 0.646804 3 6 2.829763 -0.186992 1.289894 4 6 0.535826 -0.842745 1.437464 5 6 2.959177 -0.323709 2.664656 6 6 0.664067 -0.978940 2.812383 7 6 1.874969 -0.716928 3.433897 8 8 -0.327268 -0.516105 -1.131257 9 14 -1.659620 0.360130 -1.323910 10 1 1.125073 1.024227 -1.630752 11 6 1.519879 -1.886997 -2.093076 12 6 3.255781 0.012299 -1.652594 13 6 -2.390623 0.962898 0.276133 14 6 -3.480268 0.328344 0.877215 15 6 -1.807156 2.043859 0.943905 16 6 -3.969795 0.757186 2.104460 17 6 -2.292610 2.478054 2.168986 18 6 -3.375818 1.832548 2.751084 19 1 -3.952228 -0.506985 0.373243 20 1 -0.956228 2.552219 0.501383 21 1 -4.817095 0.255812 2.555559 22 1 -1.826364 3.316619 2.670852 23 1 -3.756615 2.169124 3.707376 24 1 3.187896 0.408730 -2.674073 25 1 3.776056 0.774070 -1.073610 26 6 2.949750 -2.222429 -2.515499 27 6 3.918168 -1.351956 -1.701405 28 1 1.974168 -0.818648 4.507153 29 1 3.700413 0.118419 0.731128 30 1 -0.414744 -1.052796 0.976127 31 1 3.159160 -3.285075 -2.392430 32 1 3.080909 -1.988050 -3.573834 33 1 4.030018 -1.761509 -0.693099 34 1 1.099078 -2.612195 -1.395039 35 1 0.825301 -1.828779 -2.929043 36 1 3.914049 -0.116727 3.132190 37 1 -0.193778 -1.285922 3.395459 38 1 4.908753 -1.338840 -2.158542 39 8 -1.230980 1.645863 -2.259301 40 1 -1.910378 2.296535 -2.449679 41 8 -2.846312 -0.534612 -2.019148 42 1 -2.577138 -1.184117 -2.672420 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10641 NET REACTION COORDINATE UP TO THIS POINT = 21.38242 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. Point Number193 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 21:02:38 2018, MaxMem= 3087007744 cpu: 22.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443753 -0.268812 -1.184892 2 6 0 1.613929 -0.435182 0.645671 3 6 0 2.827796 -0.180975 1.289598 4 6 0 0.536630 -0.846447 1.435411 5 6 0 2.956799 -0.318122 2.664394 6 6 0 0.664615 -0.982720 2.810295 7 6 0 1.873792 -0.716982 3.432646 8 8 0 -0.327538 -0.516707 -1.132778 9 14 0 -1.659900 0.359970 -1.323636 10 1 0 1.124687 1.023626 -1.632537 11 6 0 1.520230 -1.888046 -2.092889 12 6 0 3.255492 0.011842 -1.653499 13 6 0 -2.389566 0.962605 0.277092 14 6 0 -3.481572 0.330790 0.876823 15 6 0 -1.803415 2.041351 0.946177 16 6 0 -3.970875 0.760210 2.103958 17 6 0 -2.288580 2.476075 2.171165 18 6 0 -3.374260 1.833364 2.751854 19 1 0 -3.955514 -0.502919 0.371921 20 1 0 -0.950793 2.547811 0.504568 21 1 0 -4.820056 0.260914 2.554045 22 1 0 -1.820462 3.313161 2.673856 23 1 0 -3.755006 2.170487 3.707981 24 1 0 3.187608 0.406173 -2.676013 25 1 0 3.775405 0.775205 -1.075945 26 6 0 2.950655 -2.224304 -2.512963 27 6 0 3.918225 -1.352376 -1.699338 28 1 0 1.972368 -0.820209 4.505869 29 1 0 3.697262 0.126421 0.731642 30 1 0 -0.413003 -1.060533 0.973072 31 1 0 3.159895 -3.286747 -2.387672 32 1 0 3.083123 -1.991847 -3.571586 33 1 0 4.029299 -1.760012 -0.690120 34 1 0 1.098305 -2.612542 -1.394836 35 1 0 0.826769 -1.830288 -2.929799 36 1 0 3.910014 -0.110211 3.132149 37 1 0 -0.192781 -1.296245 3.393115 38 1 0 4.909206 -1.339873 -2.155669 39 8 0 -1.231849 1.645860 -2.259089 40 1 0 -1.911097 2.297187 -2.447927 41 8 0 -2.847456 -0.534303 -2.018037 42 1 0 -2.578966 -1.183732 -2.671584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845968 0.000000 3 C 2.836616 1.397403 0.000000 4 C 2.832406 1.397642 2.390305 0.000000 5 C 4.136271 2.427394 1.387629 2.765274 0.000000 6 C 4.132583 2.426230 2.763090 1.387536 2.391042 7 C 4.659125 2.813213 2.406259 2.407013 1.386436 8 O 1.789313 2.634164 3.992086 2.729672 5.024421 9 Si 3.169745 3.902358 5.221210 3.727269 6.138249 10 H 1.404487 2.749129 3.590337 3.640782 4.860096 11 C 1.858017 3.101501 4.008122 3.808057 5.211538 12 C 1.892288 2.860199 2.980255 4.203598 4.340771 13 C 4.283470 4.256481 5.436341 3.630013 5.993587 14 C 5.372989 5.157933 6.343533 4.224199 6.713353 15 C 4.519116 4.231047 5.148280 3.748939 5.583817 16 C 6.418225 5.894540 6.911652 4.831760 7.033459 17 C 5.720825 5.102169 5.832185 4.422929 5.963624 18 C 6.567371 5.870634 6.682908 4.920312 6.687215 19 H 5.624105 5.576579 6.852669 4.629080 7.284892 20 H 4.064663 3.936490 4.726550 3.820980 5.305439 21 H 7.314066 6.747044 7.764260 5.583160 7.799162 22 H 6.194801 5.473449 5.977580 4.938823 6.000710 23 H 7.544367 6.707661 7.396704 5.717045 7.233987 24 H 2.391668 3.770666 4.024957 5.049807 5.394239 25 H 2.557037 3.016782 2.721771 4.407531 3.981911 26 C 2.803297 3.868432 4.318536 4.828630 5.517118 27 C 2.749868 3.413223 3.390421 4.638729 4.586521 28 H 5.741797 3.895877 3.388920 3.389653 2.147610 29 H 2.984562 2.159413 1.077859 3.381029 2.116940 30 H 2.954856 2.146325 3.372920 1.077679 3.842825 31 H 3.674201 4.441014 4.824771 5.239517 5.863219 32 H 3.369376 4.729376 5.193800 5.732939 6.457922 33 H 3.025480 3.061621 2.802900 4.189418 3.805531 34 H 2.378336 3.028273 4.013707 3.383026 5.019532 35 H 2.421483 3.917899 4.952540 4.484104 6.174032 36 H 4.974378 3.400027 2.138036 3.847166 1.081962 37 H 4.969105 3.399129 3.846101 2.137045 3.377516 38 H 3.754855 4.418689 4.188696 5.679678 5.299893 39 O 3.461028 4.568022 5.693086 4.794627 6.755937 40 H 4.408472 5.427891 6.524377 5.563643 7.528086 41 O 4.379395 5.197031 6.578281 4.845181 7.460648 42 H 4.385157 5.398600 6.777135 5.166054 7.737353 6 7 8 9 10 6 C 0.000000 7 C 1.385657 0.000000 8 O 4.092598 5.072382 0.000000 9 Si 4.929054 6.022377 1.606294 0.000000 10 H 4.896513 5.408045 2.175164 2.879199 0.000000 11 C 5.058943 5.659323 2.493317 3.969705 2.974258 12 C 5.256163 5.320634 3.659045 4.938733 2.358914 13 C 4.419211 5.563700 2.903111 1.859545 4.000047 14 C 4.759673 6.025776 3.834668 2.856809 5.290985 15 C 4.325634 5.226163 3.611638 2.828372 4.032283 16 C 5.002448 6.173139 5.037944 4.153214 6.324202 17 C 4.592724 5.395581 4.870161 4.133615 5.313017 18 C 4.924049 5.874504 5.467697 4.660422 6.333963 19 H 5.246091 6.587463 3.927661 2.981498 5.670681 20 H 4.515591 5.216396 3.529960 2.937994 3.346337 21 H 5.629734 6.821717 5.863453 5.003279 7.310893 22 H 4.964758 5.519541 5.602425 4.972631 5.697446 23 H 5.502872 6.332192 6.511642 5.743222 7.324467 24 H 6.196296 6.348488 3.948358 5.032831 2.392850 25 H 5.279221 5.115677 4.301907 5.456768 2.719892 26 C 5.924912 6.227513 3.945548 5.417582 3.828624 27 C 5.573098 5.560638 4.364153 5.847116 3.667929 28 H 2.147464 1.082673 6.097214 6.969170 6.465162 29 H 3.840305 3.366273 4.482040 5.742639 3.607279 30 H 2.131362 3.375939 2.176615 2.974466 3.673881 31 H 6.209172 6.491059 4.627101 6.136868 4.826138 32 H 6.898980 7.221290 4.444820 5.751573 4.085151 33 H 4.917132 4.767737 4.552338 6.104315 4.132017 34 H 4.530732 5.243959 2.548378 4.055687 3.644025 35 H 5.804597 6.543425 2.507430 3.682461 3.149042 36 H 3.376015 2.145850 6.025918 7.148359 5.634347 37 H 1.083100 2.146587 4.594512 5.209916 5.689877 38 H 6.542546 6.389913 5.398832 6.836293 4.492480 39 O 6.017031 6.901006 2.600587 1.646759 2.516546 40 H 6.711258 7.615231 3.486441 2.253872 3.391578 41 O 5.987363 7.213425 2.670952 1.640794 4.284119 42 H 6.372772 7.570108 2.807450 2.246032 4.434985 11 12 13 14 15 11 C 0.000000 12 C 2.610320 0.000000 13 C 5.387905 6.041341 0.000000 14 C 6.225788 7.203630 1.396905 0.000000 15 C 5.976847 6.039020 1.398192 2.397299 0.000000 16 C 7.401285 8.179175 2.424653 1.389129 2.771220 17 C 7.192687 7.171976 2.426583 2.775031 1.387432 18 C 7.827928 8.165702 2.802195 2.405200 2.402350 19 H 6.162600 7.507723 2.146846 1.083798 3.381510 20 H 5.703469 5.364813 2.152834 3.385055 1.085580 21 H 8.149310 9.109332 3.403553 2.146974 3.854260 22 H 7.806064 7.442446 3.404919 3.857869 2.145382 23 H 8.828923 9.085829 3.885152 3.387433 3.384220 24 H 2.895449 1.098017 6.335243 7.556869 6.379998 25 H 3.634954 1.089312 6.314482 7.528248 6.067564 26 C 1.528283 2.414944 6.816065 7.706666 7.263790 27 C 2.488414 1.517368 7.003830 8.014153 7.159141 28 H 6.699875 6.346379 6.331465 6.651333 5.925916 29 H 4.095793 2.428412 6.160787 7.183209 5.828416 30 H 3.717833 4.637533 2.912778 3.370632 3.399361 31 H 2.175261 3.380656 7.480271 8.237267 8.008596 32 H 2.154055 2.779126 7.313783 8.263062 7.781717 33 H 2.877427 2.160172 7.039174 7.952355 7.151810 34 H 1.090960 3.407015 5.267092 5.899060 5.963140 35 H 1.088413 3.304706 5.331905 6.141859 6.077059 36 H 6.014382 4.831741 6.999071 7.740576 6.484672 37 H 5.777618 6.250599 4.431463 4.449169 4.440855 38 H 3.433597 2.194100 8.030678 9.077018 8.131014 39 O 4.482193 4.813832 2.870429 4.077329 3.279761 40 H 5.423673 5.705047 3.071769 4.169780 3.405435 41 O 4.573282 6.138171 2.778131 3.087184 4.063321 42 H 4.199328 6.042085 3.652029 3.962280 4.908241 16 17 18 19 20 16 C 0.000000 17 C 2.403919 0.000000 18 C 1.388301 1.388877 0.000000 19 H 2.143754 3.858802 3.385285 0.000000 20 H 3.856742 2.138309 3.381409 4.284028 0.000000 21 H 1.083044 3.385543 2.145239 2.468307 4.939782 22 H 3.386240 1.082842 2.147132 4.941642 2.459246 23 H 2.146712 2.146064 1.082957 4.279789 4.274089 24 H 8.614948 7.600544 8.634623 7.819241 5.641725 25 H 8.373581 7.085803 8.178598 7.968502 5.289338 26 C 8.839166 8.454833 9.175376 7.679902 6.862934 27 C 9.009216 8.256044 9.118245 8.185808 6.616343 28 H 6.602200 5.871288 6.221290 7.233947 5.991564 29 H 7.815706 6.589645 7.549923 7.687031 5.245866 30 H 4.153608 4.178614 4.506412 3.636166 3.678159 31 H 9.348822 9.147622 9.763475 8.123675 7.700965 32 H 9.462795 9.044154 9.814068 8.204301 7.314096 33 H 8.840881 8.126930 8.920327 8.152635 6.692230 34 H 7.022364 7.076820 7.547513 5.754392 5.868201 35 H 7.420699 7.366818 7.959408 5.960998 5.841435 36 H 7.995200 6.784906 7.548693 8.345035 6.131615 37 H 4.490538 4.485080 4.508600 4.890311 4.867756 38 H 10.070283 9.224482 10.137505 9.255942 7.518678 39 O 5.227124 4.629589 5.452948 4.354058 2.920670 40 H 5.227297 4.637942 5.421596 4.468979 3.114840 41 O 4.464154 5.188847 5.351189 2.634516 4.411383 42 H 5.340610 6.077065 6.256919 3.409004 5.163652 21 22 23 24 25 21 H 0.000000 22 H 4.281137 0.000000 23 H 2.472320 2.473374 0.000000 24 H 9.565421 7.883681 9.595210 0.000000 25 H 9.344692 7.198330 9.029941 1.744106 0.000000 26 C 9.603896 8.962710 10.147917 2.646156 3.426702 27 C 9.851473 8.592123 10.026371 2.140138 2.221625 28 H 7.149508 5.901405 6.510276 7.386491 6.078893 29 H 8.711139 6.661290 8.280887 3.456894 1.922082 30 H 4.864958 4.899266 5.393347 5.332114 5.011104 31 H 10.034245 9.694421 10.712340 3.704263 4.312648 32 H 10.249806 9.549544 10.820218 2.561927 3.789994 33 H 9.639494 8.442341 9.766653 3.056890 2.576946 34 H 7.673161 7.758055 8.512974 3.888347 4.329594 35 H 8.144465 8.053810 9.003276 3.261859 4.349692 36 H 8.757058 6.690879 8.017836 5.875650 4.302341 37 H 4.953832 4.940983 4.980644 7.152591 6.325338 38 H 10.927143 9.500708 11.035106 2.506658 2.631513 39 O 6.161134 5.240258 6.499806 4.608931 5.218281 40 H 6.134181 5.222363 6.427383 5.442862 6.044425 41 O 5.042564 6.153987 6.397406 6.143242 6.816498 42 H 5.866573 7.026457 7.302923 5.981738 6.838240 26 27 28 29 30 26 C 0.000000 27 C 1.535720 0.000000 28 H 7.224440 6.524888 0.000000 29 H 4.075633 2.854002 4.256309 0.000000 30 H 4.982068 5.097694 4.269474 4.285023 0.000000 31 H 1.090075 2.188757 7.417205 4.654953 5.386671 32 H 1.091910 2.147471 8.237221 4.835493 5.808972 33 H 2.168363 1.094087 5.666789 2.385432 4.794739 34 H 2.198212 3.103657 6.228544 4.333405 3.209326 35 H 2.199976 3.361478 7.590904 5.047236 4.166769 36 H 6.103855 4.988618 2.479048 2.421506 4.924754 37 H 6.754571 6.544967 2.480465 4.923399 2.441447 38 H 2.178485 1.091071 7.298709 3.457656 6.180045 39 O 5.704030 5.985482 7.881191 5.962324 4.294408 40 H 6.639634 6.918142 8.553055 6.802615 5.022131 41 O 6.059633 6.822408 8.116268 7.129560 3.892328 42 H 5.628913 6.571696 8.506623 7.258752 4.241473 31 32 33 34 35 31 H 0.000000 32 H 1.756221 0.000000 33 H 2.443044 3.041685 0.000000 34 H 2.385461 3.010483 3.132756 0.000000 35 H 2.803328 2.351409 3.908619 1.744066 0.000000 36 H 6.412603 7.011731 4.164830 5.887356 7.015147 37 H 6.972806 7.728031 5.891846 5.130693 6.426813 38 H 2.627590 2.400931 1.760280 4.089195 4.184026 39 O 6.605646 5.794354 6.460752 4.930573 4.095286 40 H 7.543136 6.678372 7.405340 5.854139 4.976360 41 O 6.618221 6.301565 7.110239 4.502943 4.001353 42 H 6.118644 5.789845 6.922967 4.146554 3.476168 36 37 38 39 40 36 H 0.000000 37 H 4.278751 0.000000 38 H 5.520097 7.537982 0.000000 39 O 7.654279 6.456242 6.829191 0.000000 40 H 8.415352 7.069875 7.734995 0.959825 0.000000 41 O 8.506920 6.075230 7.799596 2.724226 3.013122 42 H 8.771695 6.518213 7.507547 3.160929 3.551460 41 42 41 O 0.000000 42 H 0.959671 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3787206 0.2109836 0.1551282 Leave Link 202 at Sat Mar 3 21:02:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.5225247659 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031917700 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.5193329959 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.39% GePol: Cavity surface area = 389.570 Ang**2 GePol: Cavity volume = 489.607 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152461566 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.5040868393 Hartrees. Leave Link 301 at Sat Mar 3 21:02:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44623 LenP2D= 96472. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 21:02:41 2018, MaxMem= 3087007744 cpu: 32.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 21:02:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000050 0.000046 Rot= 1.000000 0.000053 -0.000039 0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46117750058 Leave Link 401 at Sat Mar 3 21:02:50 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2888. Iteration 1 A*A^-1 deviation from orthogonality is 7.07D-15 for 3293 3023. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-14 for 1289 1262. E= -1479.00478671968 DIIS: error= 2.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00478671968 IErMin= 1 ErrMin= 2.33D-04 ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=1.87D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -1479.00483777810 Delta-E= -0.000051058425 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00483777810 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.60D-04 DE=-5.11D-05 OVMax= 4.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1479.00484092766 Delta-E= -0.000003149561 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00484092766 IErMin= 3 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.204D+00 0.831D+00 Coeff: -0.343D-01 0.204D+00 0.831D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=4.68D-05 DE=-3.15D-06 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 1.09D+00 1.01D+00 E= -1479.00484111049 Delta-E= -0.000000182831 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00484111049 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-03-0.106D+00 0.460D+00 0.645D+00 Coeff: 0.920D-03-0.106D+00 0.460D+00 0.645D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=3.03D-05 DE=-1.83D-07 OVMax= 1.19D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.09D+00 1.14D+00 7.85D-01 E= -1479.00484123665 Delta-E= -0.000000126161 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00484123665 IErMin= 5 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.514D-01 0.980D-01 0.209D+00 0.742D+00 Coeff: 0.266D-02-0.514D-01 0.980D-01 0.209D+00 0.742D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.81D-08 MaxDP=7.40D-06 DE=-1.26D-07 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 1.09D+00 1.16D+00 8.14D-01 8.68D-01 E= -1479.00484124018 Delta-E= -0.000000003530 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00484124018 IErMin= 6 ErrMin= 5.23D-07 ErrMax= 5.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.116D-01-0.174D-02 0.270D-01 0.306D+00 0.680D+00 Coeff: 0.101D-02-0.116D-01-0.174D-02 0.270D-01 0.306D+00 0.680D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.80D-06 DE=-3.53D-09 OVMax= 6.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.09D+00 1.17D+00 8.17D-01 9.25D-01 CP: 9.23D-01 E= -1479.00484124055 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00484124055 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04 0.288D-02-0.140D-01-0.180D-01 0.139D-01 0.236D+00 Coeff-Com: 0.779D+00 Coeff: 0.128D-04 0.288D-02-0.140D-01-0.180D-01 0.139D-01 0.236D+00 Coeff: 0.779D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=5.11D-07 DE=-3.70D-10 OVMax= 2.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.09D+00 1.17D+00 8.21D-01 9.37D-01 CP: 9.94D-01 9.52D-01 E= -1479.00484124052 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 9.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00484124055 IErMin= 8 ErrMin= 9.04D-08 ErrMax= 9.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-04 0.224D-02-0.655D-02-0.105D-01-0.153D-01 0.616D-01 Coeff-Com: 0.364D+00 0.605D+00 Coeff: -0.676D-04 0.224D-02-0.655D-02-0.105D-01-0.153D-01 0.616D-01 Coeff: 0.364D+00 0.605D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=1.87D-07 DE= 3.68D-11 OVMax= 8.51D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00484124 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0036 KE= 1.473734393800D+03 PE=-7.574465203610D+03 EE= 2.574221881730D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 21:18:46 2018, MaxMem= 3087007744 cpu: 11412.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 21:18:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49428727D+02 Leave Link 801 at Sat Mar 3 21:18:46 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 21:18:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 21:18:47 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 21:18:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 21:18:47 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44623 LenP2D= 96472. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 21:19:09 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 21:19:09 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 21:23:54 2018, MaxMem= 3087007744 cpu: 3411.8 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52259217D-01-1.55496412D-01 1.27718386D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000027520 -0.000005942 -0.000131160 2 6 0.000018581 0.000092712 -0.000030323 3 6 -0.000288029 0.000124910 0.000108387 4 6 -0.000005186 -0.000200326 -0.000140271 5 6 -0.000470894 0.000084145 -0.000113150 6 6 -0.000387345 -0.000473191 0.000056843 7 6 0.000172303 0.000147563 -0.000043344 8 8 -0.000015892 -0.000023988 -0.000080006 9 14 -0.000024391 -0.000025526 0.000029800 10 1 0.000001176 -0.000001737 -0.000004298 11 6 0.000024136 -0.000037812 0.000024023 12 6 0.000019045 0.000032126 -0.000067994 13 6 0.000035709 -0.000005152 0.000054991 14 6 -0.000037999 0.000114421 -0.000033449 15 6 0.000145776 -0.000121182 0.000070404 16 6 -0.000047479 0.000154105 0.000002594 17 6 0.000139610 -0.000089201 0.000102526 18 6 0.000076572 0.000046042 0.000006898 19 1 0.000012179 0.000018599 0.000002921 20 1 -0.000010044 -0.000012127 0.000004507 21 1 0.000029267 0.000018041 -0.000011122 22 1 -0.000004997 -0.000014351 0.000002439 23 1 0.000004999 -0.000001612 -0.000000658 24 1 0.000012833 -0.000015635 0.000055543 25 1 -0.000027120 -0.000057278 -0.000026475 26 6 0.000038519 -0.000082555 0.000137663 27 6 0.000004739 0.000012429 0.000095964 28 1 0.000035404 0.000009525 -0.000021300 29 1 0.000122131 0.000064493 -0.000089040 30 1 0.000023391 0.000001993 0.000014660 31 1 -0.000001117 -0.000016240 -0.000002381 32 1 0.000002830 0.000005309 -0.000014987 33 1 -0.000005968 -0.000001584 -0.000014322 34 1 -0.000007993 -0.000007404 0.000003868 35 1 -0.000000545 0.000001272 -0.000003049 36 1 0.000296863 0.000110706 0.000158243 37 1 0.000261734 0.000151976 -0.000191517 38 1 -0.000004499 -0.000000492 0.000005374 39 8 -0.000032150 -0.000019497 0.000013622 40 1 -0.000017880 0.000014814 -0.000004253 41 8 -0.000071308 0.000037684 0.000102816 42 1 0.000010559 -0.000030036 -0.000030985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473191 RMS 0.000104412 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 21:23:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 300 Point Number: 193 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443753 -0.268812 -1.184892 2 6 1.613929 -0.435182 0.645671 3 6 2.827796 -0.180975 1.289598 4 6 0.536630 -0.846447 1.435411 5 6 2.956799 -0.318122 2.664394 6 6 0.664615 -0.982720 2.810295 7 6 1.873792 -0.716982 3.432646 8 8 -0.327538 -0.516707 -1.132778 9 14 -1.659900 0.359970 -1.323636 10 1 1.124687 1.023626 -1.632537 11 6 1.520230 -1.888046 -2.092889 12 6 3.255492 0.011842 -1.653499 13 6 -2.389566 0.962605 0.277092 14 6 -3.481572 0.330790 0.876823 15 6 -1.803415 2.041351 0.946177 16 6 -3.970875 0.760210 2.103958 17 6 -2.288580 2.476075 2.171165 18 6 -3.374260 1.833364 2.751854 19 1 -3.955514 -0.502919 0.371921 20 1 -0.950793 2.547811 0.504568 21 1 -4.820056 0.260914 2.554045 22 1 -1.820462 3.313161 2.673856 23 1 -3.755006 2.170487 3.707981 24 1 3.187608 0.406173 -2.676013 25 1 3.775405 0.775205 -1.075945 26 6 2.950655 -2.224304 -2.512963 27 6 3.918225 -1.352376 -1.699338 28 1 1.972368 -0.820209 4.505869 29 1 3.697262 0.126421 0.731642 30 1 -0.413003 -1.060533 0.973072 31 1 3.159895 -3.286747 -2.387672 32 1 3.083123 -1.991847 -3.571586 33 1 4.029299 -1.760012 -0.690120 34 1 1.098305 -2.612542 -1.394836 35 1 0.826769 -1.830288 -2.929799 36 1 3.910014 -0.110211 3.132149 37 1 -0.192781 -1.296245 3.393115 38 1 4.909206 -1.339873 -2.155669 39 8 -1.231849 1.645860 -2.259089 40 1 -1.911097 2.297187 -2.447927 41 8 -2.847456 -0.534303 -2.018037 42 1 -2.578966 -1.183732 -2.671584 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10887 NET REACTION COORDINATE UP TO THIS POINT = 21.49129 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. Point Number194 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 21:23:54 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443559 -0.268925 -1.186077 2 6 0 1.613275 -0.434764 0.644527 3 6 0 2.825518 -0.176226 1.289240 4 6 0 0.537085 -0.851731 1.433319 5 6 0 2.954344 -0.312658 2.664095 6 6 0 0.664772 -0.988235 2.808223 7 6 0 1.872794 -0.715504 3.431537 8 8 0 -0.327695 -0.517026 -1.134263 9 14 0 -1.660179 0.359816 -1.323345 10 1 0 1.124442 1.023183 -1.634676 11 6 0 1.520586 -1.888974 -2.092488 12 6 0 3.255489 0.011462 -1.654079 13 6 0 -2.388473 0.962482 0.278002 14 6 0 -3.482549 0.333295 0.876578 15 6 0 -1.799919 2.039180 0.948183 16 6 0 -3.971554 0.763304 2.103624 17 6 0 -2.284764 2.474460 2.173101 18 6 0 -3.372569 1.834403 2.752594 19 1 0 -3.958195 -0.498901 0.370878 20 1 0 -0.945811 2.543784 0.507396 21 1 0 -4.822081 0.265799 2.552916 22 1 0 -1.814868 3.310016 2.676638 23 1 0 -3.753030 2.171892 3.708685 24 1 0 3.188571 0.404838 -2.676772 25 1 0 3.774999 0.774961 -1.076855 26 6 0 2.951424 -2.225901 -2.510655 27 6 0 3.918290 -1.352677 -1.697593 28 1 0 1.971504 -0.817339 4.504831 29 1 0 3.694223 0.134907 0.731644 30 1 0 -0.411457 -1.069883 0.970213 31 1 0 3.160484 -3.288147 -2.383649 32 1 0 3.084836 -1.995023 -3.569501 33 1 0 4.028634 -1.758832 -0.687769 34 1 0 1.097561 -2.612805 -1.394408 35 1 0 0.828126 -1.831651 -2.930271 36 1 0 3.906920 -0.098753 3.132969 37 1 0 -0.191378 -1.303614 3.390209 38 1 0 4.909603 -1.340759 -2.153196 39 8 0 -1.232848 1.645781 -2.259050 40 1 0 -1.911950 2.297800 -2.446207 41 8 0 -2.848575 -0.534219 -2.016611 42 1 0 -2.580930 -1.182844 -2.671441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845919 0.000000 3 C 2.836476 1.397151 0.000000 4 C 2.832418 1.397941 2.390396 0.000000 5 C 4.136206 2.427350 1.387601 2.765601 0.000000 6 C 4.132595 2.426431 2.763239 1.387551 2.391509 7 C 4.658973 2.813110 2.405814 2.407395 1.386002 8 O 1.789296 2.634051 3.991524 2.729899 5.024049 9 Si 3.169754 3.901201 5.218660 3.727600 6.135610 10 H 1.404500 2.749424 3.589084 3.643197 4.859263 11 C 1.857976 3.100736 4.009044 3.804531 5.212054 12 C 1.892283 2.859996 2.980475 4.203196 4.340780 13 C 4.283031 4.254482 5.431847 3.631117 5.988748 14 C 5.374361 5.158603 6.342052 4.227494 6.711636 15 C 4.516919 4.226405 5.139943 3.748908 5.574810 16 C 6.419585 5.895307 6.909857 4.835853 7.031350 17 C 5.719320 5.098513 5.824288 4.424213 5.954607 18 C 6.567510 5.869557 6.678347 4.923534 6.681880 19 H 5.626361 5.578554 6.853194 4.632581 7.285377 20 H 4.060575 3.929309 4.715152 3.819141 5.293563 21 H 7.316026 6.748818 7.763893 5.587757 7.798702 22 H 6.192473 5.468548 5.967575 4.939399 5.989099 23 H 7.544588 6.706783 7.392203 5.720548 7.228625 24 H 2.391902 3.770612 4.024759 5.049969 5.393933 25 H 2.556803 3.016562 2.721154 4.408083 3.981344 26 C 2.803199 3.867039 4.319285 4.824138 5.517114 27 C 2.749630 3.411918 3.391070 4.635311 4.586410 28 H 5.741595 3.895720 3.388273 3.390122 2.146855 29 H 2.984329 2.159273 1.078131 3.381320 2.117098 30 H 2.955030 2.146855 3.373190 1.077863 3.843337 31 H 3.673924 4.439088 4.825595 5.233315 5.863084 32 H 3.369558 4.728418 5.194481 5.729430 6.457949 33 H 3.025020 3.059760 2.803692 4.184825 3.805327 34 H 2.378422 3.027718 4.015559 3.378099 5.020933 35 H 2.421381 3.917516 4.953209 4.481726 6.174551 36 H 4.975064 3.400891 2.138871 3.848582 1.083052 37 H 4.968500 3.398594 3.845353 2.136417 3.377099 38 H 3.754679 4.417450 4.189261 5.676368 5.299653 39 O 3.461289 4.567257 5.690378 4.796229 6.753177 40 H 4.408565 5.426486 6.520581 5.564894 7.523994 41 O 4.379792 5.196118 6.576636 4.844122 7.458683 42 H 4.386122 5.398761 6.777165 5.165337 7.737210 6 7 8 9 10 6 C 0.000000 7 C 1.386441 0.000000 8 O 4.092704 5.072285 0.000000 9 Si 4.928741 6.020557 1.606273 0.000000 10 H 4.898617 5.408288 2.175169 2.879426 0.000000 11 C 5.055760 5.658262 2.493307 3.970629 2.974421 12 C 5.255792 5.320133 3.659060 4.939082 2.359093 13 C 4.419233 5.560468 2.903487 1.859551 4.000324 14 C 4.762139 6.025570 3.836617 2.856816 5.292137 15 C 4.324314 5.219593 3.610846 2.828361 4.031786 16 C 5.005983 6.173057 5.039927 4.153236 6.325472 17 C 4.592755 5.389324 4.870089 4.133638 5.313008 18 C 4.926510 5.871696 5.468832 4.660468 6.334770 19 H 5.248992 6.589004 3.930179 2.981386 5.672053 20 H 4.512531 5.207503 3.527842 2.937967 3.344644 21 H 5.634123 6.823216 5.865800 5.003185 7.312366 22 H 4.963959 5.511219 5.601866 4.972672 5.697067 23 H 5.505834 6.329594 6.512859 5.743254 7.325351 24 H 6.196400 6.348060 3.948835 5.034299 2.393521 25 H 5.279792 5.115219 4.301701 5.456580 2.719969 26 C 5.920394 6.225302 3.945547 5.418720 3.829067 27 C 5.569612 5.558599 4.363949 5.847393 3.668005 28 H 2.148309 1.082624 6.097203 6.967240 6.465182 29 H 3.840729 3.366040 4.481345 5.739615 3.604480 30 H 2.131482 3.376611 2.177495 2.977205 3.677684 31 H 6.202718 6.487914 4.626821 6.137643 4.826385 32 H 6.895339 7.219470 4.445249 5.753751 4.086107 33 H 4.912367 4.764962 4.551818 6.103705 4.131655 34 H 4.526438 5.243137 2.547807 4.055447 3.644017 35 H 5.802444 6.542914 2.507949 3.684617 3.149040 36 H 3.377597 2.146438 6.026292 7.145741 5.633060 37 H 1.082204 2.146715 4.594361 5.209795 5.691646 38 H 6.539001 6.387675 5.398709 6.836859 4.492720 39 O 6.017994 6.899525 2.600419 1.646774 2.516800 40 H 6.711673 7.612632 3.486302 2.253884 3.391594 41 O 5.985713 7.211553 2.670892 1.640793 4.284418 42 H 6.371749 7.569703 2.807721 2.246096 4.435225 11 12 13 14 15 11 C 0.000000 12 C 2.610316 0.000000 13 C 5.388020 6.040835 0.000000 14 C 6.227776 7.204788 1.396844 0.000000 15 C 5.975100 6.036602 1.398147 2.397168 0.000000 16 C 7.403076 8.180205 2.424606 1.389128 2.771083 17 C 7.191348 7.169943 2.426569 2.774933 1.387432 18 C 7.828238 8.165355 2.802195 2.405173 2.402302 19 H 6.165834 7.509871 2.146693 1.083752 3.381314 20 H 5.700162 5.360555 2.152769 3.384908 1.085551 21 H 8.151825 9.111018 3.403388 2.146861 3.854025 22 H 7.803801 7.439361 3.404907 3.857752 2.145415 23 H 8.829227 9.085485 3.885135 3.387393 3.384173 24 H 2.895710 1.097781 6.336014 7.558787 6.379373 25 H 3.634616 1.089040 6.313413 7.528810 6.064548 26 C 1.528294 2.414948 6.815930 7.708362 7.261525 27 C 2.488482 1.517259 7.002728 8.015066 7.155609 28 H 6.698981 6.345684 6.327972 6.650930 5.918874 29 H 4.098355 2.428868 6.155474 7.180977 5.818826 30 H 3.712658 4.637102 2.918605 3.377764 3.405082 31 H 2.175253 3.380639 7.479515 8.238556 8.005443 32 H 2.153995 2.779199 7.314864 8.265545 7.781073 33 H 2.877582 2.159965 7.036869 7.952487 7.146556 34 H 1.090961 3.407472 5.266124 5.900363 5.960208 35 H 1.088425 3.304214 5.333545 6.144999 6.077200 36 H 6.017049 4.832426 6.993499 7.738361 6.473953 37 H 5.773511 6.249413 4.432635 4.453047 4.441302 38 H 3.433608 2.194018 8.029792 9.078007 8.127744 39 O 4.483707 4.814785 2.870366 4.076265 3.280651 40 H 5.425541 5.705895 3.071069 4.167369 3.406071 41 O 4.575006 6.139120 2.777959 3.086267 4.063504 42 H 4.201933 6.043607 3.652216 3.962327 4.908472 16 17 18 19 20 16 C 0.000000 17 C 2.403777 0.000000 18 C 1.388236 1.388814 0.000000 19 H 2.143769 3.858659 3.385237 0.000000 20 H 3.856576 2.138265 3.381314 4.283810 0.000000 21 H 1.082946 3.385324 2.145105 2.468270 4.939518 22 H 3.386057 1.082823 2.147006 4.941480 2.459265 23 H 2.146647 2.146012 1.082940 4.279740 4.273995 24 H 8.616732 7.600131 8.635405 7.821840 5.639781 25 H 8.374047 7.083166 8.177703 7.970003 5.284376 26 C 8.840506 8.452730 9.175007 7.683007 6.859080 27 C 9.009787 8.252705 9.116922 8.188194 6.610890 28 H 6.601830 5.864189 6.217811 7.235488 5.982253 29 H 7.812896 6.580243 7.544009 7.687090 5.232866 30 H 4.161669 4.185522 4.514415 3.642056 3.682163 31 H 9.349644 9.144525 9.762289 8.126678 7.696182 32 H 9.464955 9.043582 9.814860 8.207878 7.312180 33 H 8.840591 8.121843 8.917692 8.154606 6.684760 34 H 7.023551 7.074426 7.547009 5.757212 5.863671 35 H 7.423666 7.367299 7.961202 5.965122 5.840278 36 H 7.992062 6.773458 7.541402 8.345615 6.117649 37 H 4.496353 4.487479 4.513722 4.894163 4.866442 38 H 10.070876 9.221262 10.136212 9.258375 7.513608 39 O 5.226107 4.630032 5.452573 4.352436 2.922674 40 H 5.224711 4.637694 5.419933 4.465940 3.117323 41 O 4.463293 5.188807 5.350725 2.632985 4.411941 42 H 5.340653 6.077268 6.257046 3.408863 5.163950 21 22 23 24 25 21 H 0.000000 22 H 4.280875 0.000000 23 H 2.472217 2.473241 0.000000 24 H 9.567628 7.882478 9.595955 0.000000 25 H 9.345816 7.194570 9.029066 1.743738 0.000000 26 C 9.606025 8.959461 10.147437 2.646625 3.426256 27 C 9.852938 8.587416 10.024948 2.140126 2.220966 28 H 7.150941 5.891856 6.506891 7.385823 6.078095 29 H 8.709857 6.649391 8.274881 3.456276 1.920120 30 H 4.872639 4.905606 5.401338 5.332495 5.012021 31 H 10.036013 9.690015 10.710986 3.704706 4.312098 32 H 10.252544 9.548026 10.820887 2.562628 3.789779 33 H 9.640349 8.435578 9.763897 3.056682 2.576009 34 H 7.675278 7.754706 8.512527 3.888824 4.329720 35 H 8.147974 8.053545 9.005059 3.261572 4.348982 36 H 8.755845 6.675838 8.010126 5.875603 4.301558 37 H 4.960598 4.942721 4.986576 7.152001 6.325131 38 H 10.928596 9.496079 11.033657 2.506630 2.630990 39 O 6.159705 5.241129 6.499382 4.611223 5.218663 40 H 6.130997 5.222791 6.425583 5.445345 6.044465 41 O 5.041363 6.154127 6.396881 6.145304 6.816804 42 H 5.866450 7.026706 7.303019 5.983971 6.839119 26 27 28 29 30 26 C 0.000000 27 C 1.535715 0.000000 28 H 7.222281 6.522778 0.000000 29 H 4.078930 2.857325 4.255758 0.000000 30 H 4.976122 5.093513 4.270340 4.285445 0.000000 31 H 1.090047 2.188833 7.414157 4.659102 5.378461 32 H 1.091906 2.147393 8.235368 4.838161 5.804218 33 H 2.168282 1.094021 5.664035 2.390149 4.789359 34 H 2.198298 3.104249 6.228041 4.337358 3.201433 35 H 2.199979 3.361254 7.590579 5.048909 4.163007 36 H 6.106409 4.990670 2.478751 2.422024 4.926357 37 H 6.748927 6.540452 2.481310 4.922927 2.441198 38 H 2.178467 1.091062 7.296281 3.460786 6.175980 39 O 5.706256 5.986669 7.879397 5.958440 4.298564 40 H 6.642322 6.919401 8.549984 6.797501 5.026400 41 O 6.061836 6.823643 8.114340 7.128031 3.891991 42 H 5.632119 6.573971 8.506299 7.259133 4.240403 31 32 33 34 35 31 H 0.000000 32 H 1.756171 0.000000 33 H 2.443051 3.041533 0.000000 34 H 2.385442 3.010307 3.133656 0.000000 35 H 2.803581 2.351180 3.908628 1.744039 0.000000 36 H 6.415799 7.013898 4.167579 5.891528 7.017464 37 H 6.964969 7.723289 5.886054 5.125223 6.423915 38 H 2.627707 2.400783 1.760217 4.089685 4.183692 39 O 6.607611 5.797856 6.460921 4.930919 4.097644 40 H 7.545615 6.682664 7.405330 5.854697 4.979428 41 O 6.620243 6.304822 7.110661 4.503292 4.004526 42 H 6.122006 5.793709 6.924815 4.148120 3.479886 36 37 38 39 40 36 H 0.000000 37 H 4.279475 0.000000 38 H 5.521910 7.533308 0.000000 39 O 7.650783 6.457377 6.830837 0.000000 40 H 8.410109 7.070666 7.736832 0.959863 0.000000 41 O 8.505558 6.073415 7.801185 2.724289 3.013661 42 H 8.772607 6.516760 7.510100 3.160461 3.551500 41 42 41 O 0.000000 42 H 0.959766 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3787912 0.2110131 0.1551762 Leave Link 202 at Sat Mar 3 21:23:55 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.6061085344 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031929397 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.6029155947 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 389.584 Ang**2 GePol: Cavity volume = 489.604 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152477242 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.5876678705 Hartrees. Leave Link 301 at Sat Mar 3 21:23:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44624 LenP2D= 96476. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 21:23:58 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 21:23:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000024 0.000020 0.000049 Rot= 1.000000 0.000065 -0.000045 0.000026 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46122863180 Leave Link 401 at Sat Mar 3 21:24:07 2018, MaxMem= 3087007744 cpu: 99.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2098 1654. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 7.70D-15 for 2311 2179. E= -1479.00480385064 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00480385064 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=2.00D-03 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 E= -1479.00485649442 Delta-E= -0.000052643783 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00485649442 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=1.94D-04 DE=-5.26D-05 OVMax= 4.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1479.00485986308 Delta-E= -0.000003368658 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00485986308 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-01 0.422D-01 0.978D+00 Coeff: -0.198D-01 0.422D-01 0.978D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=3.22D-05 DE=-3.37D-06 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 1.10D+00 1.10D+00 E= -1479.00486002265 Delta-E= -0.000000159569 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00486002265 IErMin= 4 ErrMin= 6.59D-06 ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 9.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.106D+00 0.508D+00 0.596D+00 Coeff: 0.139D-02-0.106D+00 0.508D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=1.99D-05 DE=-1.60D-07 OVMax= 5.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.10D+00 1.19D+00 7.29D-01 E= -1479.00486009015 Delta-E= -0.000000067502 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00486009015 IErMin= 5 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 6.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.470D-01 0.929D-01 0.224D+00 0.728D+00 Coeff: 0.262D-02-0.470D-01 0.929D-01 0.224D+00 0.728D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=5.61D-06 DE=-6.75D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 1.00D+00 1.10D+00 1.21D+00 7.89D-01 8.25D-01 E= -1479.00486009364 Delta-E= -0.000000003494 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00486009364 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.119D-01-0.916D-03 0.483D-01 0.317D+00 0.646D+00 Coeff: 0.104D-02-0.119D-01-0.916D-03 0.483D-01 0.317D+00 0.646D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.35D-08 MaxDP=1.62D-06 DE=-3.49D-09 OVMax= 6.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.10D+00 1.21D+00 7.93D-01 8.90D-01 CP: 8.91D-01 E= -1479.00486009418 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00486009418 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04 0.423D-02-0.173D-01-0.217D-01-0.118D-01 0.229D+00 Coeff-Com: 0.818D+00 Coeff: -0.809D-04 0.423D-02-0.173D-01-0.217D-01-0.118D-01 0.229D+00 Coeff: 0.818D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=4.80D-07 DE=-5.38D-10 OVMax= 3.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.10D+00 1.21D+00 7.96D-01 9.06D-01 CP: 9.92D-01 9.90D-01 E= -1479.00486009419 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00486009419 IErMin= 8 ErrMin= 6.15D-08 ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-12 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-04 0.216D-02-0.628D-02-0.103D-01-0.209D-01 0.517D-01 Coeff-Com: 0.301D+00 0.682D+00 Coeff: -0.816D-04 0.216D-02-0.628D-02-0.103D-01-0.209D-01 0.517D-01 Coeff: 0.301D+00 0.682D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=1.57D-07 DE=-5.91D-12 OVMax= 1.13D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00486009 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0036 KE= 1.473734193813D+03 PE=-7.574633286019D+03 EE= 2.574306564241D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 11394.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49488257D+02 Leave Link 801 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 3.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 21:40:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44624 LenP2D= 96476. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 21:40:24 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 21:40:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 21:45:09 2018, MaxMem= 3087007744 cpu: 3415.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52272351D-01-1.53900686D-01 1.28309814D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000023089 -0.000046288 -0.000111607 2 6 -0.000150582 -0.000102478 0.000004311 3 6 -0.000031257 0.000269910 -0.000101716 4 6 0.000039014 -0.000208553 -0.000101934 5 6 0.000252645 0.000419495 0.000134010 6 6 0.000532246 0.000123087 -0.000142209 7 6 -0.000411714 -0.000190913 -0.000111522 8 8 -0.000006267 -0.000021287 -0.000071455 9 14 -0.000021195 -0.000015745 0.000025762 10 1 0.000000453 -0.000000037 -0.000003965 11 6 0.000008306 -0.000031191 0.000007607 12 6 -0.000037727 -0.000085619 0.000004969 13 6 0.000045896 -0.000006085 0.000024435 14 6 -0.000047118 0.000094486 -0.000006452 15 6 0.000145528 -0.000080220 0.000083223 16 6 -0.000014431 0.000117140 -0.000024955 17 6 0.000173507 -0.000055904 0.000074929 18 6 0.000062071 0.000036054 0.000036025 19 1 -0.000013414 0.000000939 -0.000004556 20 1 0.000018783 -0.000005422 0.000002486 21 1 -0.000036640 -0.000002147 0.000009969 22 1 0.000012444 -0.000007109 0.000002566 23 1 -0.000001761 0.000004957 0.000008174 24 1 -0.000011666 0.000019481 -0.000080568 25 1 0.000040531 0.000082404 0.000040174 26 6 0.000024391 -0.000060771 0.000098002 27 6 0.000004882 -0.000036720 0.000062036 28 1 -0.000040430 -0.000007637 0.000020980 29 1 -0.000030784 0.000020266 0.000017741 30 1 0.000129624 0.000043219 0.000030807 31 1 0.000007947 -0.000031635 0.000009726 32 1 0.000004571 0.000001382 -0.000023886 33 1 0.000003573 -0.000005399 0.000034387 34 1 -0.000000957 -0.000001047 0.000002659 35 1 0.000001113 -0.000001323 -0.000001435 36 1 -0.000345890 -0.000109478 -0.000168404 37 1 -0.000165704 -0.000130233 0.000144141 38 1 0.000000498 -0.000000212 0.000001601 39 8 -0.000060597 0.000010253 0.000000954 40 1 0.000008785 -0.000010568 0.000005076 41 8 -0.000050593 -0.000026594 0.000029120 42 1 -0.000014992 0.000037542 0.000038797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532246 RMS 0.000105757 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 21:45:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 300 Point Number: 194 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443559 -0.268925 -1.186077 2 6 1.613275 -0.434764 0.644527 3 6 2.825518 -0.176226 1.289240 4 6 0.537085 -0.851731 1.433319 5 6 2.954344 -0.312658 2.664095 6 6 0.664772 -0.988235 2.808223 7 6 1.872794 -0.715504 3.431537 8 8 -0.327695 -0.517026 -1.134263 9 14 -1.660179 0.359816 -1.323345 10 1 1.124442 1.023183 -1.634676 11 6 1.520586 -1.888974 -2.092488 12 6 3.255489 0.011462 -1.654079 13 6 -2.388473 0.962482 0.278002 14 6 -3.482549 0.333295 0.876578 15 6 -1.799919 2.039180 0.948183 16 6 -3.971554 0.763304 2.103624 17 6 -2.284764 2.474460 2.173101 18 6 -3.372569 1.834403 2.752594 19 1 -3.958195 -0.498901 0.370878 20 1 -0.945811 2.543784 0.507396 21 1 -4.822081 0.265799 2.552916 22 1 -1.814868 3.310016 2.676638 23 1 -3.753030 2.171892 3.708685 24 1 3.188571 0.404838 -2.676772 25 1 3.774999 0.774961 -1.076855 26 6 2.951424 -2.225901 -2.510655 27 6 3.918290 -1.352677 -1.697593 28 1 1.971504 -0.817339 4.504831 29 1 3.694223 0.134907 0.731644 30 1 -0.411457 -1.069883 0.970213 31 1 3.160484 -3.288147 -2.383649 32 1 3.084836 -1.995023 -3.569501 33 1 4.028634 -1.758832 -0.687769 34 1 1.097561 -2.612805 -1.394408 35 1 0.828126 -1.831651 -2.930271 36 1 3.906920 -0.098753 3.132969 37 1 -0.191378 -1.303614 3.390209 38 1 4.909603 -1.340759 -2.153196 39 8 -1.232848 1.645781 -2.259050 40 1 -1.911950 2.297800 -2.446207 41 8 -2.848575 -0.534219 -2.016611 42 1 -2.580930 -1.182844 -2.671441 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10996 NET REACTION COORDINATE UP TO THIS POINT = 21.60124 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. Point Number195 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 21:45:10 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443276 -0.269237 -1.187214 2 6 0 1.612662 -0.434267 0.643406 3 6 0 2.823532 -0.169984 1.288907 4 6 0 0.537995 -0.855132 1.431392 5 6 0 2.951894 -0.307156 2.663762 6 6 0 0.665486 -0.991705 2.806282 7 6 0 1.871358 -0.716794 3.430268 8 8 0 -0.327947 -0.517553 -1.135601 9 14 0 -1.660472 0.359581 -1.323083 10 1 0 1.124003 1.022500 -1.636869 11 6 0 1.520947 -1.889941 -2.092259 12 6 0 3.255186 0.011090 -1.655107 13 6 0 -2.387456 0.962205 0.278894 14 6 0 -3.483849 0.335768 0.876224 15 6 0 -1.796169 2.036704 0.950313 16 6 0 -3.972575 0.766401 2.103175 17 6 0 -2.280637 2.472536 2.175170 18 6 0 -3.370917 1.835319 2.753331 19 1 0 -3.961733 -0.494587 0.369496 20 1 0 -0.940038 2.539034 0.510610 21 1 0 -4.825320 0.271333 2.551343 22 1 0 -1.808498 3.306274 2.679717 23 1 0 -3.751229 2.173390 3.709297 24 1 0 3.188080 0.402048 -2.679021 25 1 0 3.774415 0.776567 -1.079675 26 6 0 2.952364 -2.227771 -2.508096 27 6 0 3.918370 -1.353034 -1.695491 28 1 0 1.969460 -0.820416 4.503505 29 1 0 3.691269 0.146210 0.731953 30 1 0 -0.409166 -1.075312 0.967620 31 1 0 3.161237 -3.289863 -2.378707 32 1 0 3.087123 -1.998963 -3.567300 33 1 0 4.027818 -1.757142 -0.684639 34 1 0 1.096561 -2.613141 -1.394353 35 1 0 0.829724 -1.832860 -2.931109 36 1 0 3.902750 -0.092061 3.132854 37 1 0 -0.189878 -1.312699 3.387884 38 1 0 4.910113 -1.341769 -2.150174 39 8 0 -1.233811 1.645700 -2.258910 40 1 0 -1.912869 2.298047 -2.444825 41 8 0 -2.849687 -0.534050 -2.015483 42 1 0 -2.582715 -1.182525 -2.670593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845833 0.000000 3 C 2.836571 1.397398 0.000000 4 C 2.831944 1.397483 2.390274 0.000000 5 C 4.136107 2.427249 1.387630 2.765126 0.000000 6 C 4.132182 2.426089 2.763116 1.387526 2.390937 7 C 4.658831 2.813066 2.406462 2.406761 1.386684 8 O 1.789289 2.633964 3.991349 2.730068 5.023622 9 Si 3.169720 3.900087 5.216246 3.727723 6.132976 10 H 1.404531 2.749657 3.587559 3.644604 4.858456 11 C 1.857908 3.100204 4.010893 3.801729 5.212729 12 C 1.892228 2.859964 2.980995 4.202374 4.341185 13 C 4.282573 4.252523 5.427373 3.631698 5.983940 14 C 5.375906 5.159611 6.341068 4.231038 6.710248 15 C 4.514464 4.221376 5.130862 3.747328 5.565400 16 C 6.421109 5.896388 6.908466 4.840030 7.029584 17 C 5.717558 5.094465 5.815574 4.423941 5.945148 18 C 6.567610 5.868463 6.673602 4.926016 6.676538 19 H 5.629232 5.581447 6.854962 4.637367 7.286771 20 H 4.055758 3.921024 4.702019 3.814810 5.280529 21 H 7.318764 6.751718 7.764884 5.593599 7.799509 22 H 6.189626 5.462833 5.956041 4.937777 5.976493 23 H 7.544874 6.706033 7.387636 5.723481 7.223441 24 H 2.391747 3.770927 4.025490 5.049649 5.394820 25 H 2.557241 3.017997 2.722190 4.409344 3.983003 26 C 2.803201 3.865673 4.320685 4.820051 5.516963 27 C 2.749373 3.410405 3.391889 4.631657 4.585959 28 H 5.741512 3.895738 3.389120 3.389421 2.147852 29 H 2.984841 2.159954 1.078492 3.381573 2.117569 30 H 2.953745 2.145656 3.372414 1.077347 3.842353 31 H 3.673585 4.436855 4.826912 5.227445 5.862325 32 H 3.370311 4.727828 5.195902 5.726547 6.458067 33 H 3.024286 3.057234 2.804328 4.179722 3.804189 34 H 2.378446 3.027592 4.018871 3.374527 5.022760 35 H 2.421266 3.917424 4.954691 4.480232 6.175269 36 H 4.974274 3.399847 2.137972 3.846924 1.081869 37 H 4.968655 3.398963 3.846055 2.137060 3.377307 38 H 3.754541 4.415975 4.189771 5.672729 5.298964 39 O 3.461547 4.566411 5.687332 4.797061 6.750294 40 H 4.408655 5.425134 6.516550 5.565459 7.520017 41 O 4.380146 5.195402 6.575481 4.843597 7.456886 42 H 4.386696 5.398487 6.777195 5.164523 7.736504 6 7 8 9 10 6 C 0.000000 7 C 1.385301 0.000000 8 O 4.092697 5.071863 0.000000 9 Si 4.928256 6.018866 1.606280 0.000000 10 H 4.899882 5.409211 2.175130 2.879449 0.000000 11 C 5.053151 5.656621 2.493402 3.971575 2.974434 12 C 5.255105 5.320322 3.658988 4.939169 2.359073 13 C 4.418813 5.557670 2.903800 1.859567 4.000517 14 C 4.764902 6.025717 3.838661 2.856960 5.293349 15 C 4.321530 5.213701 3.609839 2.828336 4.031070 16 C 5.009681 6.173539 5.041976 4.153380 6.326818 17 C 4.591177 5.383879 4.869788 4.133637 5.312798 18 C 4.928226 5.869665 5.469868 4.660534 6.335522 19 H 5.253210 6.591104 3.933224 2.981649 5.673780 20 H 4.507098 5.198919 3.525250 2.937936 3.342425 21 H 5.639965 6.826008 5.868752 5.003521 7.314357 22 H 4.960770 5.503612 5.600923 4.972657 5.696323 23 H 5.508233 6.328073 6.514067 5.743345 7.326249 24 H 6.196336 6.348935 3.948450 5.034763 2.394046 25 H 5.281371 5.117747 4.302005 5.456292 2.719491 26 C 5.916104 6.222201 3.945761 5.420047 3.829648 27 C 5.565767 5.555939 4.363796 5.847667 3.668117 28 H 2.147150 1.082682 6.096665 6.965481 6.466477 29 H 3.840969 3.367158 4.481343 5.736709 3.601396 30 H 2.131324 3.375493 2.177437 2.978592 3.678966 31 H 6.196323 6.482951 4.626600 6.138539 4.826709 32 H 6.892129 7.217202 4.446397 5.756640 4.087743 33 H 4.906902 4.760787 4.551114 6.102849 4.131016 34 H 4.523297 5.241508 2.547090 4.055045 3.643824 35 H 5.801049 6.541996 2.508801 3.686953 3.148768 36 H 3.375779 2.145997 6.024911 7.142044 5.631513 37 H 1.083027 2.146064 4.594914 5.210794 5.694522 38 H 6.534972 6.384823 5.398701 6.837490 4.493093 39 O 6.018256 6.898565 2.600399 1.646789 2.516864 40 H 6.711520 7.610937 3.486208 2.253810 3.391520 41 O 5.984589 7.209567 2.670887 1.640800 4.284438 42 H 6.370508 7.568102 2.807555 2.245975 4.435141 11 12 13 14 15 11 C 0.000000 12 C 2.610098 0.000000 13 C 5.388201 6.040231 0.000000 14 C 6.230060 7.206085 1.396891 0.000000 15 C 5.973193 6.033864 1.398203 2.397277 0.000000 16 C 7.405173 8.181425 2.424653 1.389139 2.771192 17 C 7.189867 7.167641 2.426597 2.775024 1.387420 18 C 7.828641 8.165009 2.802206 2.405190 2.402345 19 H 6.169848 7.512567 2.146812 1.083806 3.381487 20 H 5.696243 5.355439 2.152929 3.385119 1.085650 21 H 8.155319 9.113535 3.403602 2.147025 3.854295 22 H 7.801129 7.435713 3.404968 3.857888 2.145414 23 H 8.829753 9.085275 3.885165 3.387425 3.384219 24 H 2.894277 1.098067 6.336375 7.560344 6.378629 25 H 3.635067 1.089347 6.312593 7.530089 6.061369 26 C 1.528400 2.414910 6.815933 7.710395 7.259125 27 C 2.488640 1.517326 7.001569 8.016147 7.151681 28 H 6.696950 6.346100 6.325172 6.650753 5.913397 29 H 4.102729 2.430325 6.149960 7.179071 5.808064 30 H 3.708344 4.635347 2.922234 3.384254 3.407157 31 H 2.175405 3.380638 7.478698 8.239961 8.001910 32 H 2.154192 2.779396 7.316608 8.268830 7.780872 33 H 2.878095 2.159956 7.034130 7.952465 7.140388 34 H 1.090960 3.407967 5.265095 5.901842 5.957046 35 H 1.088447 3.303211 5.335424 6.148629 6.077357 36 H 6.017239 4.832654 6.987365 7.735455 6.463188 37 H 5.769930 6.249211 4.435128 4.458265 4.443019 38 H 3.433700 2.194106 8.028897 9.079197 8.124119 39 O 4.485223 4.815354 2.870281 4.075250 3.281500 40 H 5.427213 5.706367 3.070562 4.165080 3.407181 41 O 4.576764 6.139750 2.777877 3.085566 4.063819 42 H 4.204158 6.044586 3.652049 3.961965 4.908466 16 17 18 19 20 16 C 0.000000 17 C 2.403900 0.000000 18 C 1.388265 1.388894 0.000000 19 H 2.143794 3.858804 3.385291 0.000000 20 H 3.856783 2.138315 3.381447 4.284089 0.000000 21 H 1.083107 3.385589 2.145260 2.468374 4.939886 22 H 3.386235 1.082868 2.147157 4.941669 2.459249 23 H 2.146681 2.146083 1.082959 4.279800 4.274119 24 H 8.618418 7.599800 8.636270 7.824145 5.637536 25 H 8.375350 7.080535 8.177326 7.972699 5.278386 26 C 8.842153 8.450454 9.174704 7.686950 6.854619 27 C 9.010487 8.248920 9.115443 8.191284 6.604483 28 H 6.602071 5.859010 6.215759 7.237075 5.974470 29 H 7.810210 6.569499 7.537474 7.688331 5.217623 30 H 4.168846 4.189010 4.520233 3.649073 3.681600 31 H 9.350498 9.140953 9.760857 8.130369 7.690555 32 H 9.467886 9.043402 9.816230 8.212667 7.310321 33 H 8.840048 8.115743 8.914409 8.157093 6.675727 34 H 7.024966 7.071850 7.546551 5.760710 5.858457 35 H 7.427129 7.367826 7.963276 5.970178 5.838744 36 H 7.988613 6.762292 7.534259 8.345554 6.103394 37 H 4.503546 4.491097 4.520142 4.899680 4.865932 38 H 10.071619 9.217614 10.134777 9.261540 7.507641 39 O 5.225111 4.630396 5.452131 4.350966 2.924822 40 H 5.222321 4.637894 5.418565 4.462853 3.120748 41 O 4.462667 5.188926 5.350437 2.631792 4.412681 42 H 5.340307 6.077182 6.256803 3.408385 5.164149 21 22 23 24 25 21 H 0.000000 22 H 4.281187 0.000000 23 H 2.472317 2.473391 0.000000 24 H 9.570181 7.881396 9.596993 0.000000 25 H 9.348529 7.190366 9.028880 1.744122 0.000000 26 C 9.609152 8.955717 10.147135 2.645889 3.426690 27 C 9.855266 8.581877 10.023479 2.140319 2.221521 28 H 7.153453 5.884619 6.505377 7.387025 6.081127 29 H 8.709656 6.635301 8.268301 3.457369 1.919963 30 H 4.880988 4.907923 5.407425 5.331113 5.012307 31 H 10.038555 9.684779 10.709487 3.704202 4.312693 32 H 10.256646 9.546616 10.822220 2.562047 3.790016 33 H 9.641801 8.427316 9.760600 3.056930 2.576810 34 H 7.678370 7.750928 8.512296 3.887954 4.331287 35 H 8.152571 8.053091 9.007228 3.258866 4.348348 36 H 8.754965 6.661259 8.002996 5.876461 4.303067 37 H 4.969535 4.945336 4.993931 7.152503 6.327696 38 H 10.930920 9.490621 11.032162 2.507185 2.631184 39 O 6.158437 5.241928 6.498872 4.612623 5.218076 40 H 6.127939 5.223825 6.424042 5.446957 6.043487 41 O 5.040602 6.154435 6.396571 6.145827 6.817051 42 H 5.866139 7.026702 7.302779 5.984398 6.839749 26 27 28 29 30 26 C 0.000000 27 C 1.535792 0.000000 28 H 7.218677 6.519929 0.000000 29 H 4.084077 2.862131 4.257181 0.000000 30 H 4.970780 5.088895 4.269111 4.284999 0.000000 31 H 1.090141 2.188912 7.408329 4.665162 5.371212 32 H 1.091983 2.147525 8.232620 4.842555 5.800230 33 H 2.168661 1.094123 5.659605 2.396403 4.783479 34 H 2.198394 3.105021 6.225796 4.343697 3.195473 35 H 2.200113 3.361059 7.589303 5.052047 4.160386 36 H 6.106129 4.990312 2.479273 2.421946 4.924189 37 H 6.743413 6.536056 2.479858 4.923990 2.441744 38 H 2.178506 1.091063 7.293195 3.465014 6.171416 39 O 5.708760 5.987890 7.878638 5.954003 4.300517 40 H 6.645113 6.920639 8.548484 6.791810 5.028465 41 O 6.064252 6.824934 8.111929 7.127079 3.892045 42 H 5.635250 6.576017 8.504181 7.259871 4.239387 31 32 33 34 35 31 H 0.000000 32 H 1.756323 0.000000 33 H 2.443371 3.041894 0.000000 34 H 2.385329 3.010191 3.135075 0.000000 35 H 2.804275 2.351209 3.908985 1.744035 0.000000 36 H 6.415067 7.013814 4.166700 5.892889 7.017515 37 H 6.956488 7.719085 5.879790 5.120143 6.421824 38 H 2.627901 2.400717 1.760333 4.090334 4.183373 39 O 6.609886 5.802235 6.460836 4.931108 4.100050 40 H 7.548223 6.687613 7.405037 5.854906 4.982236 41 O 6.622510 6.308710 7.111060 4.503476 4.007910 42 H 6.125280 5.798079 6.926279 4.148798 3.483610 36 37 38 39 40 36 H 0.000000 37 H 4.278388 0.000000 38 H 5.521498 7.528668 0.000000 39 O 7.646908 6.459737 6.832614 0.000000 40 H 8.405031 7.072954 7.738745 0.959812 0.000000 41 O 8.502713 6.072664 7.802887 2.724265 3.013758 42 H 8.770995 6.515194 7.512567 3.160361 3.551625 41 42 41 O 0.000000 42 H 0.959667 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3788678 0.2110462 0.1552230 Leave Link 202 at Sat Mar 3 21:45:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.7057195926 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031939651 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.7025256275 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 218 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 389.595 Ang**2 GePol: Cavity volume = 489.602 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152498256 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.6872758019 Hartrees. Leave Link 301 at Sat Mar 3 21:45:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44630 LenP2D= 96485. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 21:45:14 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 21:45:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 -0.000019 0.000039 Rot= 1.000000 0.000053 -0.000040 0.000032 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46121814105 Leave Link 401 at Sat Mar 3 21:45:23 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2533 627. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 1462 1447. E= -1479.00482073324 DIIS: error= 2.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00482073324 IErMin= 1 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 3.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.83D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 E= -1479.00487444695 Delta-E= -0.000053713707 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00487444695 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 3.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.110D+01 Coeff: -0.993D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=2.68D-04 DE=-5.37D-05 OVMax= 4.19D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.09D+00 E= -1479.00487780305 Delta-E= -0.000003356102 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00487780305 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.182D+00 0.851D+00 Coeff: -0.328D-01 0.182D+00 0.851D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.87D-07 MaxDP=5.01D-05 DE=-3.36D-06 OVMax= 2.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.79D-07 CP: 1.00D+00 1.10D+00 1.02D+00 E= -1479.00487799315 Delta-E= -0.000000190104 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00487799315 IErMin= 4 ErrMin= 9.66D-06 ErrMax= 9.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.982D-01 0.459D+00 0.639D+00 Coeff: 0.107D-03-0.982D-01 0.459D+00 0.639D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=2.83D-05 DE=-1.90D-07 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 1.10D+00 1.15D+00 7.43D-01 E= -1479.00487810938 Delta-E= -0.000000116231 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00487810938 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.532D-01 0.101D+00 0.236D+00 0.713D+00 Coeff: 0.269D-02-0.532D-01 0.101D+00 0.236D+00 0.713D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=8.07D-06 DE=-1.16D-07 OVMax= 2.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.81D-08 CP: 1.00D+00 1.10D+00 1.17D+00 7.95D-01 8.19D-01 E= -1479.00487811413 Delta-E= -0.000000004745 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00487811413 IErMin= 6 ErrMin= 7.34D-07 ErrMax= 7.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.150D-01 0.170D-03 0.459D-01 0.320D+00 0.648D+00 Coeff: 0.126D-02-0.150D-01 0.170D-03 0.459D-01 0.320D+00 0.648D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.52D-06 DE=-4.74D-09 OVMax= 9.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.45D-08 CP: 1.00D+00 1.10D+00 1.18D+00 8.03D-01 8.90D-01 CP: 8.96D-01 E= -1479.00487811485 Delta-E= -0.000000000718 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00487811485 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 6.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04 0.315D-02-0.145D-01-0.193D-01-0.431D-02 0.198D+00 Coeff-Com: 0.837D+00 Coeff: 0.118D-04 0.315D-02-0.145D-01-0.193D-01-0.431D-02 0.198D+00 Coeff: 0.837D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=6.86D-07 DE=-7.18D-10 OVMax= 4.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.10D+00 1.18D+00 8.07D-01 9.04D-01 CP: 9.97D-01 1.03D+00 E= -1479.00487811485 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00487811485 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.290D-02-0.646D-02-0.130D-01-0.345D-01 0.244D-01 Coeff-Com: 0.386D+00 0.641D+00 Coeff: -0.116D-03 0.290D-02-0.646D-02-0.130D-01-0.345D-01 0.244D-01 Coeff: 0.386D+00 0.641D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=2.75D-07 DE=-4.55D-12 OVMax= 1.89D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00487811 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0036 KE= 1.473734187459D+03 PE=-7.574833104902D+03 EE= 2.574406763526D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 22:01:22 2018, MaxMem= 3087007744 cpu: 11458.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 22:01:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50463902D+02 Leave Link 801 at Sat Mar 3 22:01:23 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 22:01:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 22:01:23 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 22:01:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 22:01:24 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44630 LenP2D= 96485. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 22:01:46 2018, MaxMem= 3087007744 cpu: 262.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 22:01:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 22:06:30 2018, MaxMem= 3087007744 cpu: 3408.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.52691151D-01-1.55164450D-01 1.29228825D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030966 -0.000014064 -0.000129933 2 6 0.000127227 0.000163956 -0.000066707 3 6 0.000024454 0.000261560 -0.000016742 4 6 0.000129102 -0.000079483 -0.000062024 5 6 -0.000581960 -0.000073003 -0.000101767 6 6 -0.000591049 -0.000543574 -0.000026720 7 6 0.000526039 0.000317123 -0.000023022 8 8 -0.000013730 -0.000028652 -0.000075435 9 14 -0.000029899 -0.000010142 0.000024371 10 1 -0.000000082 -0.000003748 -0.000000329 11 6 0.000015017 -0.000049369 0.000006451 12 6 0.000033823 0.000054123 -0.000066294 13 6 0.000036829 -0.000004273 0.000048058 14 6 -0.000048798 0.000094774 -0.000035821 15 6 0.000173266 -0.000099563 0.000061004 16 6 -0.000078293 0.000127238 0.000015247 17 6 0.000152926 -0.000070348 0.000104508 18 6 0.000080456 0.000041981 0.000019257 19 1 0.000017130 0.000029314 0.000010490 20 1 -0.000036636 -0.000029650 0.000018779 21 1 0.000062352 0.000035343 -0.000027244 22 1 -0.000012621 -0.000030550 -0.000006481 23 1 0.000004912 -0.000001580 -0.000001700 24 1 0.000011063 -0.000026808 0.000077163 25 1 -0.000043727 -0.000088556 -0.000050240 26 6 0.000034502 -0.000093457 0.000107405 27 6 -0.000004123 0.000008516 0.000094273 28 1 0.000050079 0.000009183 -0.000030399 29 1 -0.000224170 -0.000097715 0.000132651 30 1 -0.000211812 -0.000111809 -0.000089230 31 1 -0.000010442 0.000026336 -0.000000813 32 1 0.000001090 -0.000007647 0.000029654 33 1 -0.000007255 0.000005206 -0.000027637 34 1 0.000001753 0.000001364 -0.000005577 35 1 0.000009595 -0.000001308 0.000004723 36 1 0.000336527 0.000165379 0.000195191 37 1 0.000208895 0.000122379 -0.000181391 38 1 -0.000002256 -0.000000419 0.000006237 39 8 -0.000020413 -0.000034400 0.000011322 40 1 -0.000027459 0.000029224 -0.000003311 41 8 -0.000069707 0.000038610 0.000095378 42 1 0.000008359 -0.000031493 -0.000033345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591049 RMS 0.000131833 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 22:06:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 300 Point Number: 195 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443276 -0.269237 -1.187214 2 6 1.612662 -0.434267 0.643406 3 6 2.823532 -0.169984 1.288907 4 6 0.537995 -0.855132 1.431392 5 6 2.951894 -0.307156 2.663762 6 6 0.665486 -0.991705 2.806282 7 6 1.871358 -0.716794 3.430268 8 8 -0.327947 -0.517553 -1.135601 9 14 -1.660472 0.359581 -1.323083 10 1 1.124003 1.022500 -1.636869 11 6 1.520947 -1.889941 -2.092259 12 6 3.255186 0.011090 -1.655107 13 6 -2.387456 0.962205 0.278894 14 6 -3.483849 0.335768 0.876224 15 6 -1.796169 2.036704 0.950313 16 6 -3.972575 0.766401 2.103175 17 6 -2.280637 2.472536 2.175170 18 6 -3.370917 1.835319 2.753331 19 1 -3.961733 -0.494587 0.369496 20 1 -0.940038 2.539034 0.510610 21 1 -4.825320 0.271333 2.551343 22 1 -1.808498 3.306274 2.679717 23 1 -3.751229 2.173390 3.709297 24 1 3.188080 0.402048 -2.679021 25 1 3.774415 0.776567 -1.079675 26 6 2.952364 -2.227771 -2.508096 27 6 3.918370 -1.353034 -1.695491 28 1 1.969460 -0.820416 4.503505 29 1 3.691269 0.146210 0.731953 30 1 -0.409166 -1.075312 0.967620 31 1 3.161237 -3.289863 -2.378707 32 1 3.087123 -1.998963 -3.567300 33 1 4.027818 -1.757142 -0.684639 34 1 1.096561 -2.613141 -1.394353 35 1 0.829724 -1.832860 -2.931109 36 1 3.902750 -0.092061 3.132854 37 1 -0.189878 -1.312699 3.387884 38 1 4.910113 -1.341769 -2.150174 39 8 -1.233811 1.645700 -2.258910 40 1 -1.912869 2.298047 -2.444825 41 8 -2.849687 -0.534050 -2.015483 42 1 -2.582715 -1.182525 -2.670593 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10957 NET REACTION COORDINATE UP TO THIS POINT = 21.71082 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. Point Number196 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 22:06:31 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443105 -0.269386 -1.188329 2 6 0 1.612151 -0.433566 0.642360 3 6 0 2.821296 -0.165465 1.288723 4 6 0 0.538371 -0.860141 1.429302 5 6 0 2.949461 -0.302040 2.663647 6 6 0 0.665494 -0.997135 2.804174 7 6 0 1.870566 -0.714483 3.429265 8 8 0 -0.328129 -0.517884 -1.137024 9 14 0 -1.660722 0.359516 -1.322856 10 1 0 1.123761 1.022031 -1.638835 11 6 0 1.521232 -1.890762 -2.092076 12 6 0 3.255139 0.010640 -1.655723 13 6 0 -2.386474 0.962052 0.279725 14 6 0 -3.484907 0.338171 0.875887 15 6 0 -1.792748 2.034414 0.952352 16 6 0 -3.973270 0.769269 2.102817 17 6 0 -2.276858 2.470695 2.177185 18 6 0 -3.369222 1.836073 2.754136 19 1 0 -3.964622 -0.490489 0.368261 20 1 0 -0.935024 2.534709 0.513653 21 1 0 -4.827327 0.276074 2.550107 22 1 0 -1.802752 3.302641 2.682738 23 1 0 -3.749197 2.174441 3.710111 24 1 0 3.188762 0.400412 -2.679884 25 1 0 3.774002 0.776302 -1.080796 26 6 0 2.953066 -2.229373 -2.505857 27 6 0 3.918364 -1.353386 -1.693798 28 1 0 1.968805 -0.816774 4.502551 29 1 0 3.687734 0.152227 0.732339 30 1 0 -0.407843 -1.086483 0.964315 31 1 0 3.161657 -3.291212 -2.374503 32 1 0 3.088969 -2.002350 -3.565232 33 1 0 4.027025 -1.756015 -0.682359 34 1 0 1.095613 -2.613389 -1.394369 35 1 0 0.831162 -1.833883 -2.931881 36 1 0 3.899668 -0.079708 3.134102 37 1 0 -0.188583 -1.320403 3.384860 38 1 0 4.910489 -1.342730 -2.147643 39 8 0 -1.234652 1.645729 -2.258836 40 1 0 -1.913393 2.299314 -2.442292 41 8 0 -2.850703 -0.533813 -2.014330 42 1 0 -2.584573 -1.181830 -2.670323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845794 0.000000 3 C 2.836547 1.397030 0.000000 4 C 2.831877 1.397945 2.390416 0.000000 5 C 4.136169 2.427199 1.387622 2.765581 0.000000 6 C 4.132115 2.426357 2.763286 1.387515 2.391528 7 C 4.658649 2.812923 2.405666 2.407450 1.385747 8 O 1.789316 2.634009 3.990905 2.730200 5.023373 9 Si 3.169756 3.899070 5.213869 3.727995 6.130550 10 H 1.404527 2.749752 3.586414 3.646741 4.857746 11 C 1.857880 3.099811 4.012059 3.798460 5.213518 12 C 1.892179 2.859705 2.981441 4.201960 4.341447 13 C 4.282207 4.250678 5.423121 3.632718 5.979399 14 C 5.377305 5.160437 6.339738 4.234263 6.708728 15 C 4.512290 4.216677 5.122696 3.747005 5.556626 16 C 6.422427 5.897175 6.906707 4.843914 7.027548 17 C 5.716017 5.090659 5.807743 4.424851 5.936254 18 C 6.567684 5.867277 6.669041 4.928898 6.671242 19 H 5.631639 5.583795 6.855769 4.641055 7.287581 20 H 4.051567 3.913480 4.690588 3.812390 5.268666 21 H 7.320638 6.753515 7.764501 5.598026 7.799073 22 H 6.187093 5.457467 5.945826 4.937683 5.964697 23 H 7.544999 6.704987 7.383066 5.726606 7.218037 24 H 2.391795 3.770746 4.025554 5.049651 5.394814 25 H 2.556973 3.017722 2.721983 4.409972 3.982906 26 C 2.803108 3.864486 4.321564 4.815707 5.517101 27 C 2.749084 3.409152 3.392660 4.628326 4.586003 28 H 5.741264 3.895526 3.388161 3.390116 2.146673 29 H 2.984139 2.158540 1.077593 3.380701 2.116922 30 H 2.954239 2.147169 3.373552 1.078316 3.843770 31 H 3.673127 4.434927 4.827563 5.221175 5.862007 32 H 3.370712 4.727145 5.196794 5.723248 6.458285 33 H 3.023692 3.055383 2.805137 4.175214 3.804069 34 H 2.378560 3.027656 4.021106 3.370091 5.024596 35 H 2.421176 3.917401 4.955577 4.478149 6.176055 36 H 4.975349 3.400989 2.139081 3.848862 1.083353 37 H 4.968007 3.398592 3.845392 2.136471 3.377059 38 H 3.754345 4.414717 4.190381 5.669466 5.298790 39 O 3.461796 4.565599 5.684744 4.798475 6.747699 40 H 4.408710 5.423392 6.512518 5.566197 7.515651 41 O 4.380524 5.194721 6.573995 4.842615 7.455138 42 H 4.387601 5.398728 6.777202 5.163641 7.736329 6 7 8 9 10 6 C 0.000000 7 C 1.386662 0.000000 8 O 4.092677 5.071874 0.000000 9 Si 4.927895 6.017152 1.606290 0.000000 10 H 4.901772 5.409144 2.175118 2.879603 0.000000 11 C 5.050160 5.656047 2.493401 3.972440 2.974521 12 C 5.254764 5.319770 3.658988 4.939453 2.359231 13 C 4.418797 5.554527 2.904166 1.859579 4.000777 14 C 4.767301 6.025688 3.840558 2.857022 5.294460 15 C 4.320010 5.206862 3.608993 2.828301 4.030533 16 C 5.013005 6.173444 5.043847 4.153434 6.327999 17 C 4.590903 5.377192 4.869613 4.133641 5.312705 18 C 4.930365 5.866559 5.470877 4.660586 6.336225 19 H 5.256266 6.593128 3.935825 2.981667 5.675190 20 H 4.503561 5.189353 3.522979 2.937834 3.340657 21 H 5.644174 6.827584 5.870953 5.003418 7.315677 22 H 4.959340 5.494347 5.600135 4.972619 5.695757 23 H 5.510818 6.325069 6.515140 5.743382 7.327004 24 H 6.196362 6.348412 3.948696 5.035940 2.394666 25 H 5.282129 5.117241 4.301808 5.456054 2.719480 26 C 5.911669 6.220320 3.945775 5.421151 3.830107 27 C 5.562358 5.554048 4.363572 5.847890 3.668165 28 H 2.148403 1.082616 6.096725 6.963655 6.466214 29 H 3.840243 3.365516 4.480036 5.733478 3.599026 30 H 2.131928 3.377205 2.178367 2.981906 3.683481 31 H 6.189694 6.479983 4.626154 6.139145 4.826831 32 H 6.888615 7.215684 4.447065 5.759012 4.089001 33 H 4.902213 4.758209 4.550500 6.102144 4.130536 34 H 4.519407 5.241549 2.546450 4.054708 3.643739 35 H 5.799130 6.541987 2.509446 3.689098 3.148623 36 H 3.377929 2.146466 6.025677 7.139701 5.630313 37 H 1.082195 2.146906 4.594665 5.210749 5.696205 38 H 6.531455 6.382611 5.398596 6.838035 4.493362 39 O 6.019082 6.896918 2.600283 1.646797 2.517044 40 H 6.711382 7.607662 3.486172 2.253841 3.391357 41 O 5.983000 7.208034 2.670824 1.640802 4.284625 42 H 6.369236 7.567804 2.807734 2.246089 4.435393 11 12 13 14 15 11 C 0.000000 12 C 2.610013 0.000000 13 C 5.388335 6.039780 0.000000 14 C 6.232044 7.207256 1.396850 0.000000 15 C 5.971433 6.031491 1.398177 2.397183 0.000000 16 C 7.406918 8.182423 2.424614 1.389137 2.771072 17 C 7.188489 7.165615 2.426597 2.774962 1.387414 18 C 7.828896 8.164632 2.802216 2.405185 2.402298 19 H 6.173217 7.514824 2.146687 1.083738 3.381321 20 H 5.692786 5.351129 2.152831 3.384951 1.085561 21 H 8.157772 9.115137 3.403375 2.146849 3.853991 22 H 7.798663 7.432481 3.404931 3.857776 2.145398 23 H 8.829987 9.084874 3.885157 3.387412 3.384159 24 H 2.894072 1.097831 6.337033 7.562092 6.377974 25 H 3.634678 1.089035 6.311655 7.530758 6.058485 26 C 1.528405 2.414878 6.815817 7.712067 7.256849 27 C 2.488702 1.517196 7.000502 8.017048 7.148154 28 H 6.696482 6.345361 6.321784 6.650531 5.906139 29 H 4.104248 2.431054 6.144647 7.176487 5.798855 30 H 3.702664 4.635269 2.929188 3.392017 3.414397 31 H 2.175320 3.380475 7.477763 8.241011 7.998524 32 H 2.154168 2.779562 7.317913 8.271482 7.780436 33 H 2.878273 2.159702 7.031818 7.952538 7.135082 34 H 1.090934 3.408428 5.264153 5.903129 5.954142 35 H 1.088441 3.302500 5.337120 6.151858 6.077491 36 H 6.020782 4.833840 6.982000 7.733441 6.452376 37 H 5.765899 6.248069 4.436462 4.462237 4.443562 38 H 3.433729 2.194033 8.028064 9.080189 8.120866 39 O 4.486588 4.816169 2.870261 4.074290 3.282419 40 H 5.429184 5.707052 3.069439 4.162457 3.407101 41 O 4.578337 6.140549 2.777735 3.084789 4.064021 42 H 4.206494 6.045960 3.652158 3.961895 4.908665 16 17 18 19 20 16 C 0.000000 17 C 2.403788 0.000000 18 C 1.388223 1.388840 0.000000 19 H 2.143770 3.858674 3.385231 0.000000 20 H 3.856574 2.138213 3.381298 4.283856 0.000000 21 H 1.082923 3.385310 2.145063 2.468265 4.939494 22 H 3.386065 1.082818 2.147032 4.941490 2.459187 23 H 2.146651 2.146022 1.082941 4.279745 4.273956 24 H 8.620034 7.599354 8.636947 7.826608 5.635558 25 H 8.375898 7.078016 8.176519 7.974385 5.273442 26 C 8.843408 8.448292 9.174242 7.690168 6.850633 27 C 9.010984 8.245536 9.114037 8.193786 6.598901 28 H 6.601706 5.851533 6.212012 7.239086 5.964560 29 H 7.807044 6.560429 7.531509 7.687925 5.205184 30 H 4.177591 4.197354 4.529300 3.655292 3.687010 31 H 9.350994 9.137553 9.759322 8.133305 7.685414 32 H 9.470157 9.042985 9.817134 8.216522 7.308538 33 H 8.839626 8.110549 8.911625 8.159153 6.668035 34 H 7.026113 7.069474 7.546029 5.763640 5.853798 35 H 7.430151 7.368292 7.965086 5.974545 5.837441 36 H 7.985454 6.750535 7.526709 8.346596 6.089021 37 H 4.509348 4.493528 4.525220 4.903783 4.864452 38 H 10.072146 9.214353 10.133402 9.264107 7.502470 39 O 5.224196 4.630879 5.451835 4.349460 2.926903 40 H 5.219401 4.636922 5.416355 4.459793 3.122536 41 O 4.461959 5.188947 5.350093 2.630481 4.413202 42 H 5.340237 6.077332 6.256850 3.408150 5.164434 21 22 23 24 25 21 H 0.000000 22 H 4.280859 0.000000 23 H 2.472199 2.473253 0.000000 24 H 9.572144 7.880092 9.597629 0.000000 25 H 9.349681 7.186568 9.028073 1.743812 0.000000 26 C 9.611169 8.952235 10.146535 2.646055 3.426195 27 C 9.856621 8.576935 10.021940 2.140207 2.220851 28 H 7.154982 5.874176 6.501606 7.386285 6.080328 29 H 8.707806 6.623791 8.262229 3.457431 1.919471 30 H 4.889083 4.915603 5.416426 5.331661 5.014008 31 H 10.039979 9.679873 10.707744 3.704332 4.311996 32 H 10.259451 9.545102 10.822971 2.562628 3.789801 33 H 9.642498 8.420224 9.757659 3.056626 2.575927 34 H 7.680437 7.747433 8.511828 3.888035 4.331523 35 H 8.156139 8.052659 9.009018 3.257891 4.347400 36 H 8.753746 6.645420 7.994880 5.876933 4.302780 37 H 4.976294 4.946822 4.999770 7.151837 6.327743 38 H 10.932266 9.485761 11.030591 2.507224 2.630601 39 O 6.157045 5.242828 6.498523 4.614617 5.218266 40 H 6.124424 5.223489 6.421669 5.449245 6.043153 41 O 5.039548 6.154594 6.396183 6.147429 6.817229 42 H 5.865861 7.026876 7.302797 5.986232 6.840493 26 27 28 29 30 26 C 0.000000 27 C 1.535771 0.000000 28 H 7.216786 6.517935 0.000000 29 H 4.086278 2.864647 4.255371 0.000000 30 H 4.964273 5.084572 4.270869 4.285087 0.000000 31 H 1.090076 2.188866 7.405378 4.667601 5.361890 32 H 1.091917 2.147397 8.231007 4.844567 5.795110 33 H 2.168548 1.094042 5.657007 2.399557 4.777851 34 H 2.198410 3.105670 6.226070 4.346332 3.186724 35 H 2.200088 3.360735 7.589435 5.052835 4.156210 36 H 6.109522 4.993118 2.478739 2.422226 4.927091 37 H 6.737710 6.531528 2.481371 4.922432 2.441686 38 H 2.178522 1.091055 7.290762 3.467610 6.167220 39 O 5.710904 5.988951 7.876701 5.950426 4.305496 40 H 6.647968 6.921838 8.544725 6.786818 5.033416 41 O 6.066322 6.826032 8.110331 7.125027 3.891700 42 H 5.638249 6.578086 8.503920 7.259453 4.237669 31 32 33 34 35 31 H 0.000000 32 H 1.756213 0.000000 33 H 2.443163 3.041642 0.000000 34 H 2.385088 3.009897 3.136116 0.000000 35 H 2.804582 2.351001 3.908958 1.743992 0.000000 36 H 6.418968 7.016756 4.170324 5.898246 7.020613 37 H 6.948270 7.714348 5.873957 5.114880 6.419092 38 H 2.628015 2.400540 1.760219 4.090877 4.182962 39 O 6.611679 5.805932 6.460835 4.931281 4.102229 40 H 7.550808 6.692453 7.404838 5.855503 4.985539 41 O 6.624307 6.312020 7.111334 4.503599 4.011012 42 H 6.128308 5.801999 6.927837 4.149843 3.487238 36 37 38 39 40 36 H 0.000000 37 H 4.279720 0.000000 38 H 5.523931 7.523936 0.000000 39 O 7.643439 6.460921 6.834180 0.000000 40 H 8.399262 7.073403 7.740587 0.959958 0.000000 41 O 8.501769 6.070985 7.804373 2.724300 3.014683 42 H 8.772195 6.513464 7.514988 3.160173 3.552583 41 42 41 O 0.000000 42 H 0.959728 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789266 0.2110811 0.1552687 Leave Link 202 at Sat Mar 3 22:06:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.7832486112 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031951759 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.7800534353 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 223 GePol: Fraction of low-weight points (<1% of avg) = 6.39% GePol: Cavity surface area = 389.610 Ang**2 GePol: Cavity volume = 489.602 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152511666 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.7648022687 Hartrees. Leave Link 301 at Sat Mar 3 22:06:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44638 LenP2D= 96498. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 22:06:35 2018, MaxMem= 3087007744 cpu: 33.8 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 22:06:35 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000020 -0.000002 0.000052 Rot= 1.000000 0.000055 -0.000038 0.000026 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46126758536 Leave Link 401 at Sat Mar 3 22:06:43 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 7.88D-15 for 2490 699. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 9.96D-15 for 2219 2179. E= -1479.00483607328 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00483607328 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=3.32D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 E= -1479.00489183190 Delta-E= -0.000055758620 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00489183190 IErMin= 2 ErrMin= 6.29D-05 ErrMax= 6.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=3.05D-04 DE=-5.58D-05 OVMax= 4.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 1.08D+00 E= -1479.00489531749 Delta-E= -0.000003485588 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00489531749 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.242D+00 0.797D+00 Coeff: -0.383D-01 0.242D+00 0.797D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=7.18D-05 DE=-3.49D-06 OVMax= 2.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.76D-07 CP: 1.00D+00 1.09D+00 9.94D-01 E= -1479.00489556214 Delta-E= -0.000000244656 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00489556214 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-03-0.943D-01 0.430D+00 0.665D+00 Coeff: -0.965D-03-0.943D-01 0.430D+00 0.665D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=3.05D-05 DE=-2.45D-07 OVMax= 1.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.00D-07 CP: 1.00D+00 1.08D+00 1.12D+00 7.85D-01 E= -1479.00489571440 Delta-E= -0.000000152259 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00489571440 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.499D-01 0.731D-01 0.210D+00 0.764D+00 Coeff: 0.253D-02-0.499D-01 0.731D-01 0.210D+00 0.764D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=7.66D-06 DE=-1.52D-07 OVMax= 3.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.01D-08 CP: 1.00D+00 1.08D+00 1.14D+00 8.32D-01 9.48D-01 E= -1479.00489571958 Delta-E= -0.000000005178 Rises=F Damp=F DIIS: error= 9.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00489571958 IErMin= 6 ErrMin= 9.69D-07 ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.155D-01-0.327D-02 0.416D-01 0.347D+00 0.629D+00 Coeff: 0.131D-02-0.155D-01-0.327D-02 0.416D-01 0.347D+00 0.629D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=1.96D-06 DE=-5.18D-09 OVMax= 9.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.08D+00 1.15D+00 8.38D-01 1.00D+00 CP: 9.47D-01 E= -1479.00489572046 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00489572046 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-11 BMatP= 6.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.411D-02-0.125D-01-0.219D-01-0.335D-01 0.162D+00 Coeff-Com: 0.902D+00 Coeff: -0.563D-04 0.411D-02-0.125D-01-0.219D-01-0.335D-01 0.162D+00 Coeff: 0.902D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=8.20D-07 DE=-8.75D-10 OVMax= 6.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.08D+00 1.15D+00 8.42D-01 1.02D+00 CP: 1.07D+00 1.05D+00 E= -1479.00489572059 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00489572059 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 4.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.290D-02-0.495D-02-0.121D-01-0.422D-01 0.180D-01 Coeff-Com: 0.388D+00 0.650D+00 Coeff: -0.123D-03 0.290D-02-0.495D-02-0.121D-01-0.422D-01 0.180D-01 Coeff: 0.388D+00 0.650D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=2.33D-07 DE=-1.36D-10 OVMax= 2.17D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00489572 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0036 KE= 1.473733809457D+03 PE=-7.574988916002D+03 EE= 2.574485408556D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 22:22:43 2018, MaxMem= 3087007744 cpu: 11455.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 22:22:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50298827D+02 Leave Link 801 at Sat Mar 3 22:22:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 22:22:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 22:22:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 22:22:44 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 22:22:44 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44638 LenP2D= 96498. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 22:23:06 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 22:23:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 22:27:51 2018, MaxMem= 3087007744 cpu: 3416.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.53325920D-01-1.54251545D-01 1.30487776D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000024249 -0.000036369 -0.000119144 2 6 -0.000199637 -0.000118865 -0.000008840 3 6 -0.000305544 0.000082542 0.000031326 4 6 -0.000201126 -0.000350291 -0.000173672 5 6 0.000548193 0.000626806 0.000157659 6 6 0.000633278 0.000211353 -0.000114934 7 6 -0.000665277 -0.000329314 -0.000065287 8 8 -0.000004876 -0.000018479 -0.000075189 9 14 -0.000018601 -0.000023252 0.000025986 10 1 0.000002508 0.000002576 -0.000002746 11 6 0.000013318 -0.000034838 0.000004887 12 6 -0.000035571 -0.000078348 -0.000010133 13 6 0.000046553 0.000000394 0.000027383 14 6 -0.000048377 0.000109034 -0.000013676 15 6 0.000143127 -0.000101617 0.000085210 16 6 0.000001444 0.000139330 -0.000028862 17 6 0.000182790 -0.000072301 0.000083120 18 6 0.000066726 0.000030724 0.000033116 19 1 -0.000006713 -0.000005085 -0.000004007 20 1 0.000017188 0.000001855 -0.000005609 21 1 -0.000046665 -0.000015740 0.000019320 22 1 0.000004132 -0.000000082 0.000000860 23 1 -0.000003490 0.000001068 0.000008232 24 1 -0.000001218 0.000022899 -0.000055251 25 1 0.000037778 0.000072006 0.000045650 26 6 0.000026016 -0.000075669 0.000105121 27 6 0.000005160 -0.000037170 0.000069463 28 1 -0.000043096 0.000011629 0.000027848 29 1 0.000284676 0.000189280 -0.000174227 30 1 0.000368468 0.000149726 0.000151252 31 1 0.000002060 -0.000014850 0.000005996 32 1 0.000000226 -0.000001704 -0.000016359 33 1 0.000002393 -0.000008517 0.000028168 34 1 -0.000002140 -0.000002750 0.000002535 35 1 0.000000621 0.000000835 0.000000773 36 1 -0.000508884 -0.000201099 -0.000262011 37 1 -0.000158028 -0.000142759 0.000149368 38 1 -0.000001001 0.000000238 -0.000004297 39 8 -0.000123771 0.000077576 -0.000014918 40 1 0.000075881 -0.000072059 0.000023019 41 8 -0.000060061 -0.000006285 0.000049351 42 1 -0.000004212 0.000017572 0.000013519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665277 RMS 0.000156562 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 22:27:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 300 Point Number: 196 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443105 -0.269386 -1.188329 2 6 1.612151 -0.433566 0.642360 3 6 2.821296 -0.165465 1.288723 4 6 0.538371 -0.860141 1.429302 5 6 2.949461 -0.302040 2.663647 6 6 0.665494 -0.997135 2.804174 7 6 1.870566 -0.714483 3.429265 8 8 -0.328129 -0.517884 -1.137024 9 14 -1.660722 0.359516 -1.322856 10 1 1.123761 1.022031 -1.638835 11 6 1.521232 -1.890762 -2.092076 12 6 3.255139 0.010640 -1.655723 13 6 -2.386474 0.962052 0.279725 14 6 -3.484907 0.338171 0.875887 15 6 -1.792748 2.034414 0.952352 16 6 -3.973270 0.769269 2.102817 17 6 -2.276858 2.470695 2.177185 18 6 -3.369222 1.836073 2.754136 19 1 -3.964622 -0.490489 0.368261 20 1 -0.935024 2.534709 0.513653 21 1 -4.827327 0.276074 2.550107 22 1 -1.802752 3.302641 2.682738 23 1 -3.749197 2.174441 3.710111 24 1 3.188762 0.400412 -2.679884 25 1 3.774002 0.776302 -1.080796 26 6 2.953066 -2.229373 -2.505857 27 6 3.918364 -1.353386 -1.693798 28 1 1.968805 -0.816774 4.502551 29 1 3.687734 0.152227 0.732339 30 1 -0.407843 -1.086483 0.964315 31 1 3.161657 -3.291212 -2.374503 32 1 3.088969 -2.002350 -3.565232 33 1 4.027025 -1.756015 -0.682359 34 1 1.095613 -2.613389 -1.394369 35 1 0.831162 -1.833883 -2.931881 36 1 3.899668 -0.079708 3.134102 37 1 -0.188583 -1.320403 3.384860 38 1 4.910489 -1.342730 -2.147643 39 8 -1.234652 1.645729 -2.258836 40 1 -1.913393 2.299314 -2.442292 41 8 -2.850703 -0.533813 -2.014330 42 1 -2.584573 -1.181830 -2.670323 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10854 NET REACTION COORDINATE UP TO THIS POINT = 21.81935 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. Point Number197 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 22:27:52 2018, MaxMem= 3087007744 cpu: 5.8 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442839 -0.269642 -1.189399 2 6 0 1.611428 -0.433545 0.641271 3 6 0 2.819266 -0.159686 1.288367 4 6 0 0.539200 -0.864297 1.427473 5 6 0 2.947123 -0.296015 2.663345 6 6 0 0.666237 -1.000633 2.802399 7 6 0 1.869043 -0.715545 3.428138 8 8 0 -0.328323 -0.518254 -1.138282 9 14 0 -1.660982 0.359321 -1.322652 10 1 0 1.123485 1.021476 -1.640858 11 6 0 1.521495 -1.891578 -2.091929 12 6 0 3.255008 0.010238 -1.656423 13 6 0 -2.385544 0.961836 0.280487 14 6 0 -3.486058 0.340535 0.875522 15 6 0 -1.789292 2.032086 0.954276 16 6 0 -3.974063 0.772146 2.102421 17 6 0 -2.272963 2.468826 2.179112 18 6 0 -3.367533 1.836846 2.754865 19 1 0 -3.967793 -0.486380 0.366946 20 1 0 -0.929689 2.530174 0.516608 21 1 0 -4.830074 0.281193 2.548727 22 1 0 -1.796728 3.298949 2.685685 23 1 0 -3.747195 2.175609 3.710836 24 1 0 3.189039 0.398445 -2.681300 25 1 0 3.773638 0.777085 -1.082605 26 6 0 2.953819 -2.231127 -2.503455 27 6 0 3.918392 -1.353785 -1.691893 28 1 0 1.966763 -0.818067 4.501483 29 1 0 3.685034 0.165638 0.732506 30 1 0 -0.405285 -1.091829 0.962146 31 1 0 3.162105 -3.292774 -2.369754 32 1 0 3.090998 -2.006210 -3.563150 33 1 0 4.026236 -1.754571 -0.679560 34 1 0 1.094462 -2.613601 -1.394461 35 1 0 0.832660 -1.834818 -2.932772 36 1 0 3.895233 -0.073088 3.133786 37 1 0 -0.186979 -1.330101 3.382640 38 1 0 4.910875 -1.343772 -2.144965 39 8 0 -1.235507 1.645745 -2.258665 40 1 0 -1.913923 2.299957 -2.440362 41 8 0 -2.851738 -0.533633 -2.013281 42 1 0 -2.586508 -1.180368 -2.670964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845709 0.000000 3 C 2.836542 1.397356 0.000000 4 C 2.831642 1.397617 2.390508 0.000000 5 C 4.136086 2.427298 1.387623 2.765577 0.000000 6 C 4.131817 2.425994 2.763154 1.387497 2.391289 7 C 4.658555 2.812919 2.406351 2.406921 1.386784 8 O 1.789256 2.633747 3.990553 2.730465 5.022978 9 Si 3.169709 3.897987 5.211469 3.728435 6.127991 10 H 1.404560 2.750144 3.584854 3.648587 4.856707 11 C 1.857801 3.099086 4.013734 3.795576 5.214487 12 C 1.892195 2.859667 2.981699 4.201290 4.341541 13 C 4.281778 4.248887 5.418827 3.633795 5.974742 14 C 5.378684 5.161244 6.338594 4.237803 6.707259 15 C 4.509985 4.212150 5.114127 3.746309 5.547486 16 C 6.423724 5.897997 6.905094 4.847994 7.025555 17 C 5.714303 5.086965 5.799422 4.425261 5.926898 18 C 6.567663 5.866175 6.664326 4.931603 6.665759 19 H 5.634192 5.586211 6.857107 4.645484 7.288741 20 H 4.047013 3.905951 4.678207 3.809166 5.255996 21 H 7.323008 6.755900 7.765004 5.603433 7.799429 22 H 6.184328 5.452217 5.934817 4.936829 5.952175 23 H 7.545065 6.704085 7.378372 5.729569 7.212492 24 H 2.391928 3.771013 4.025730 5.049572 5.395001 25 H 2.557277 3.018697 2.722109 4.410920 3.983317 26 C 2.803075 3.862981 4.322833 4.811528 5.517294 27 C 2.748859 3.407723 3.393508 4.624822 4.585885 28 H 5.741203 3.895556 3.388856 3.389633 2.147649 29 H 2.985067 2.160367 1.079060 3.382309 2.117965 30 H 2.953084 2.145561 3.372394 1.077197 3.842660 31 H 3.672661 4.432387 4.828626 5.214984 5.861644 32 H 3.371467 4.726474 5.198145 5.720311 6.458693 33 H 3.023060 3.053032 2.805918 4.170323 3.803537 34 H 2.378563 3.027227 4.024204 3.366258 5.026863 35 H 2.421042 3.917120 4.956883 4.476579 6.177005 36 H 4.974213 3.399753 2.137937 3.847138 1.081630 37 H 4.968342 3.398997 3.846213 2.137051 3.377767 38 H 3.754215 4.413386 4.191021 5.666017 5.298487 39 O 3.462019 4.564879 5.681743 4.799741 6.744702 40 H 4.408582 5.421863 6.508175 5.566908 7.511103 41 O 4.380852 5.193892 6.572747 4.842168 7.453461 42 H 4.388632 5.399196 6.777941 5.164023 7.736796 6 7 8 9 10 6 C 0.000000 7 C 1.385484 0.000000 8 O 4.092775 5.071443 0.000000 9 Si 4.927624 6.015515 1.606272 0.000000 10 H 4.903115 5.409974 2.175109 2.879750 0.000000 11 C 5.047742 5.654643 2.493450 3.973222 2.974519 12 C 5.254016 5.319814 3.658967 4.939658 2.359288 13 C 4.418676 5.551831 2.904432 1.859589 4.001051 14 C 4.770025 6.025633 3.842422 2.857136 5.295633 15 C 4.317704 5.201239 3.607972 2.828252 4.029929 16 C 5.016483 6.173543 5.045662 4.153541 6.329242 17 C 4.589611 5.371824 4.869227 4.133629 5.312519 18 C 4.932023 5.864275 5.471735 4.660638 6.336912 19 H 5.260240 6.594851 3.938587 2.981833 5.676796 20 H 4.498713 5.181177 3.520399 2.937732 3.338615 21 H 5.649501 6.829715 5.873577 5.003681 7.317479 22 H 4.956433 5.486827 5.599105 4.972586 5.695042 23 H 5.512907 6.323038 6.516097 5.743448 7.327767 24 H 6.196201 6.348905 3.948807 5.036879 2.395245 25 H 5.282943 5.118812 4.301987 5.455937 2.719317 26 C 5.907558 6.217518 3.945896 5.422279 3.830617 27 C 5.558767 5.551747 4.363392 5.848118 3.668239 28 H 2.147459 1.082649 6.096249 6.961848 6.467101 29 H 3.841586 3.367602 4.480467 5.730713 3.595392 30 H 2.131433 3.375689 2.178694 2.983775 3.684946 31 H 6.183400 6.475313 4.625751 6.139738 4.827009 32 H 6.885555 7.213675 4.448119 5.761673 4.090623 33 H 4.897148 4.754603 4.549845 6.101357 4.129951 34 H 4.516490 5.240235 2.545668 4.054120 3.643534 35 H 5.797909 6.541257 2.510263 3.691203 3.148339 36 H 3.375880 2.145889 6.023882 7.135708 5.628310 37 H 1.083146 2.146386 4.595411 5.212159 5.699365 38 H 6.527718 6.380195 5.398526 6.838569 4.493645 39 O 6.019495 6.895915 2.600217 1.646825 2.517189 40 H 6.711011 7.605483 3.485951 2.253735 3.391101 41 O 5.982058 7.206102 2.670858 1.640803 4.284794 42 H 6.369487 7.567499 2.808364 2.246149 4.435458 11 12 13 14 15 11 C 0.000000 12 C 2.609911 0.000000 13 C 5.388440 6.039287 0.000000 14 C 6.234074 7.208454 1.396858 0.000000 15 C 5.969575 6.028979 1.398193 2.397198 0.000000 16 C 7.408722 8.183452 2.424628 1.389144 2.771084 17 C 7.186990 7.163411 2.426617 2.774990 1.387409 18 C 7.829123 8.164191 2.802230 2.405188 2.402308 19 H 6.176806 7.517281 2.146699 1.083747 3.381345 20 H 5.688995 5.346385 2.152893 3.385019 1.085616 21 H 8.160825 9.117305 3.403515 2.146979 3.854121 22 H 7.796011 7.428968 3.404964 3.857816 2.145408 23 H 8.830243 9.084446 3.885182 3.387432 3.384170 24 H 2.893487 1.097921 6.337631 7.563811 6.377302 25 H 3.634921 1.089174 6.310917 7.531801 6.055585 26 C 1.528463 2.414932 6.815728 7.713815 7.254516 27 C 2.488848 1.517199 6.999428 8.017993 7.144508 28 H 6.695056 6.345508 6.318816 6.650053 5.900339 29 H 4.109802 2.432293 6.139232 7.174649 5.788010 30 H 3.698575 4.633487 2.933194 3.398578 3.416780 31 H 2.175347 3.380438 7.476756 8.242015 7.994976 32 H 2.154291 2.780031 7.319518 8.274459 7.780245 33 H 2.878764 2.159537 7.029330 7.952503 7.129415 34 H 1.090933 3.408976 5.263044 5.904312 5.951051 35 H 1.088454 3.301677 5.338833 6.155207 6.077559 36 H 6.020767 4.833521 6.975710 7.730090 6.441727 37 H 5.762382 6.247874 4.439596 4.467727 4.446196 38 H 3.433773 2.194062 8.027227 9.081228 8.117509 39 O 4.487930 4.816878 2.870123 4.073288 3.283128 40 H 5.430698 5.707471 3.068552 4.160051 3.407470 41 O 4.579888 6.141294 2.777613 3.084106 4.064246 42 H 4.209132 6.047326 3.652463 3.962309 4.908949 16 17 18 19 20 16 C 0.000000 17 C 2.403818 0.000000 18 C 1.388218 1.388874 0.000000 19 H 2.143783 3.858709 3.385240 0.000000 20 H 3.856641 2.138239 3.381357 4.283932 0.000000 21 H 1.083041 3.385434 2.145128 2.468374 4.939678 22 H 3.386107 1.082831 2.147081 4.941538 2.459200 23 H 2.146666 2.146046 1.082952 4.279773 4.274008 24 H 8.621698 7.598918 8.637680 7.829109 5.633365 25 H 8.376831 7.075463 8.175916 7.976672 5.268025 26 C 8.844733 8.446020 9.173758 7.693637 6.846343 27 C 9.011507 8.241960 9.112545 8.196531 6.592913 28 H 6.601340 5.845712 6.209183 7.240398 5.956457 29 H 7.804248 6.549433 7.524731 7.689247 5.189731 30 H 4.184592 4.200892 4.534964 3.662280 3.686788 31 H 9.351407 9.133903 9.757607 8.136388 7.679882 32 H 9.472753 9.042765 9.818300 8.220831 7.306786 33 H 8.839033 8.104875 8.908500 8.161371 6.659659 34 H 7.027191 7.066897 7.545382 5.766632 5.848742 35 H 7.433305 7.368691 7.966928 5.979194 5.835859 36 H 7.981475 6.739389 7.519255 8.345860 6.075068 37 H 4.516681 4.497961 4.532061 4.909259 4.864923 38 H 10.072712 9.210921 10.131964 9.266906 7.496907 39 O 5.223212 4.631160 5.451379 4.348008 2.928802 40 H 5.216825 4.636482 5.414595 4.456797 3.124962 41 O 4.461354 5.189017 5.349807 2.629314 4.413788 42 H 5.340677 6.077678 6.257252 3.408587 5.164667 21 22 23 24 25 21 H 0.000000 22 H 4.280981 0.000000 23 H 2.472232 2.473287 0.000000 24 H 9.574607 7.878790 9.598388 0.000000 25 H 9.351810 7.182534 9.027507 1.743832 0.000000 26 C 9.613807 8.948554 10.145951 2.646055 3.426407 27 C 9.858583 8.571681 10.020345 2.140372 2.220989 28 H 7.156718 5.866072 6.498963 7.386896 6.082052 29 H 8.707415 6.609256 8.255208 3.457496 1.917380 30 H 4.897059 4.917890 5.422159 5.330551 5.013706 31 H 10.041893 9.674622 10.705849 3.704441 4.312132 32 H 10.263071 9.543716 10.824018 2.563130 3.790229 33 H 9.643671 8.412482 9.754390 3.056688 2.575954 34 H 7.683013 7.743695 8.511300 3.887882 4.332666 35 H 8.160324 8.052100 9.010889 3.256259 4.346782 36 H 8.752073 6.630976 7.987260 5.876757 4.302968 37 H 4.984978 4.950267 5.007279 7.152393 6.329702 38 H 10.934228 9.480611 11.028990 2.507528 2.630580 39 O 6.155805 5.243535 6.498021 4.616382 5.218163 40 H 6.121303 5.223799 6.419781 5.451057 6.042433 41 O 5.038817 6.154837 6.395886 6.148658 6.817606 42 H 5.866424 7.027213 7.303229 5.987462 6.841489 26 27 28 29 30 26 C 0.000000 27 C 1.535827 0.000000 28 H 7.213888 6.515654 0.000000 29 H 4.092750 2.870681 4.257384 0.000000 30 H 4.959029 5.080032 4.269480 4.285401 0.000000 31 H 1.090116 2.188869 7.400467 4.675263 5.354623 32 H 1.091952 2.147521 8.228846 4.849996 5.791234 33 H 2.168819 1.094110 5.653466 2.407811 4.772086 34 H 2.198491 3.106475 6.224710 4.354219 3.180979 35 H 2.200157 3.360494 7.588683 5.056889 4.153905 36 H 6.109164 4.992784 2.478828 2.422255 4.924257 37 H 6.732204 6.527290 2.480442 4.924726 2.441971 38 H 2.178527 1.091053 7.288308 3.472873 6.162724 39 O 5.713188 5.990082 7.875564 5.945548 4.307807 40 H 6.650536 6.922856 8.542307 6.780171 5.035600 41 O 6.068463 6.827195 8.108082 7.124444 3.892285 42 H 5.641576 6.580454 8.503384 7.261376 4.238521 31 32 33 34 35 31 H 0.000000 32 H 1.756274 0.000000 33 H 2.443265 3.041888 0.000000 34 H 2.384873 3.009700 3.137565 0.000000 35 H 2.805163 2.350924 3.909262 1.743973 0.000000 36 H 6.418162 7.016602 4.169671 5.899453 7.020411 37 H 6.939631 7.710140 5.867949 5.109810 6.417073 38 H 2.628181 2.400422 1.760327 4.091543 4.182535 39 O 6.613645 5.810086 6.460779 4.931290 4.104394 40 H 7.553124 6.697235 7.404398 5.855539 4.988242 41 O 6.626178 6.315590 7.111682 4.503520 4.014141 42 H 6.131846 5.806211 6.929919 4.151283 3.491068 36 37 38 39 40 36 H 0.000000 37 H 4.278605 0.000000 38 H 5.523711 7.519489 0.000000 39 O 7.639202 6.463698 6.835799 0.000000 40 H 8.393375 7.075804 7.742215 0.959821 0.000000 41 O 8.498589 6.070524 7.805883 2.724353 3.015150 42 H 8.771212 6.513546 7.517587 3.159447 3.552213 41 42 41 O 0.000000 42 H 0.959771 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3789870 0.2111169 0.1553162 Leave Link 202 at Sat Mar 3 22:27:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.8728105627 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031962749 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.8696142879 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.28% GePol: Cavity surface area = 389.630 Ang**2 GePol: Cavity volume = 489.610 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152529552 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.8543613327 Hartrees. Leave Link 301 at Sat Mar 3 22:27:53 2018, MaxMem= 3087007744 cpu: 2.3 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44641 LenP2D= 96504. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 22:27:56 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 22:27:56 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 0.000006 0.000040 Rot= 1.000000 0.000043 -0.000033 0.000029 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46128636310 Leave Link 401 at Sat Mar 3 22:28:04 2018, MaxMem= 3087007744 cpu: 98.3 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2085 1559. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-15 for 1463 1448. E= -1479.00485440939 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00485440939 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 4.13D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=4.12D-03 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 1.00D+00 E= -1479.00490960188 Delta-E= -0.000055192490 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00490960188 IErMin= 2 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 4.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-01 0.109D+01 Coeff: -0.905D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=3.70D-04 DE=-5.52D-05 OVMax= 5.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.08D+00 E= -1479.00491292340 Delta-E= -0.000003321525 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00491292340 IErMin= 3 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.315D+00 0.729D+00 Coeff: -0.440D-01 0.315D+00 0.729D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=6.94D-05 DE=-3.32D-06 OVMax= 2.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.88D-07 CP: 1.00D+00 1.08D+00 9.73D-01 E= -1479.00491324900 Delta-E= -0.000000325600 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00491324900 IErMin= 4 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02-0.910D-01 0.374D+00 0.718D+00 Coeff: -0.130D-02-0.910D-01 0.374D+00 0.718D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=3.76D-05 DE=-3.26D-07 OVMax= 1.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.08D+00 1.10D+00 8.00D-01 E= -1479.00491339756 Delta-E= -0.000000148561 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00491339756 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.553D-01 0.882D-01 0.263D+00 0.702D+00 Coeff: 0.232D-02-0.553D-01 0.882D-01 0.263D+00 0.702D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=7.45D-06 DE=-1.49D-07 OVMax= 3.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.08D+00 1.13D+00 8.63D-01 8.71D-01 E= -1479.00491340360 Delta-E= -0.000000006038 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00491340360 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-10 BMatP= 5.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.165D-01-0.333D-02 0.410D-01 0.329D+00 0.648D+00 Coeff: 0.135D-02-0.165D-01-0.333D-02 0.410D-01 0.329D+00 0.648D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=2.57D-06 DE=-6.04D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.08D+00 1.13D+00 8.68D-01 9.42D-01 CP: 9.40D-01 E= -1479.00491340464 Delta-E= -0.000000001038 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00491340464 IErMin= 7 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 9.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-04 0.226D-02-0.109D-01-0.185D-01 0.347D-02 0.157D+00 Coeff-Com: 0.866D+00 Coeff: 0.844D-04 0.226D-02-0.109D-01-0.185D-01 0.347D-02 0.157D+00 Coeff: 0.866D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=7.71D-07 DE=-1.04D-09 OVMax= 5.79D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.08D+00 1.13D+00 8.71D-01 9.57D-01 CP: 1.02D+00 1.06D+00 E= -1479.00491340456 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00491340464 IErMin= 8 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.297D-02-0.485D-02-0.131D-01-0.366D-01-0.723D-03 Coeff-Com: 0.424D+00 0.628D+00 Coeff: -0.112D-03 0.297D-02-0.485D-02-0.131D-01-0.366D-01-0.723D-03 Coeff: 0.424D+00 0.628D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=3.14D-07 DE= 7.55D-11 OVMax= 2.38D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00491340 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0036 KE= 1.473733875385D+03 PE=-7.575169043225D+03 EE= 2.574575893103D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 22:44:11 2018, MaxMem= 3087007744 cpu: 11537.3 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 22:44:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51626782D+02 Leave Link 801 at Sat Mar 3 22:44:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 22:44:11 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 22:44:12 2018, MaxMem= 3087007744 cpu: 4.3 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 22:44:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 22:44:12 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44641 LenP2D= 96504. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 22:44:34 2018, MaxMem= 3087007744 cpu: 262.3 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 22:44:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 22:49:19 2018, MaxMem= 3087007744 cpu: 3411.3 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.53441765D-01-1.53971384D-01 1.31162100D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022609 -0.000033011 -0.000130641 2 6 0.000113718 0.000119229 -0.000025268 3 6 0.000300825 0.000532573 -0.000206255 4 6 0.000382968 0.000026544 -0.000031480 5 6 -0.000863937 -0.000215125 -0.000141681 6 6 -0.000555889 -0.000609649 0.000052986 7 6 0.000506711 0.000380460 -0.000110429 8 8 -0.000014938 -0.000030812 -0.000071239 9 14 -0.000030260 -0.000003691 0.000022667 10 1 -0.000001526 -0.000000496 0.000003515 11 6 0.000008611 -0.000042144 -0.000000251 12 6 -0.000000532 -0.000010077 -0.000026727 13 6 0.000042966 -0.000008586 0.000037684 14 6 -0.000058058 0.000109131 -0.000022560 15 6 0.000178601 -0.000108565 0.000083527 16 6 -0.000066859 0.000132806 -0.000005506 17 6 0.000180938 -0.000085265 0.000094550 18 6 0.000081414 0.000035136 0.000034093 19 1 0.000001996 -0.000001146 0.000002409 20 1 -0.000016068 -0.000003118 0.000000566 21 1 0.000027044 0.000005950 -0.000009644 22 1 -0.000006774 -0.000003522 -0.000005611 23 1 -0.000004155 -0.000001321 0.000000387 24 1 -0.000010884 -0.000003814 -0.000014986 25 1 -0.000006092 -0.000015395 -0.000010911 26 6 0.000033115 -0.000094229 0.000114345 27 6 -0.000001809 -0.000016536 0.000099078 28 1 0.000016177 -0.000044379 -0.000011013 29 1 -0.000524758 -0.000289011 0.000306955 30 1 -0.000337078 -0.000150880 -0.000153009 31 1 -0.000004065 0.000008237 -0.000002089 32 1 0.000000604 -0.000000981 0.000009944 33 1 0.000000331 -0.000001563 -0.000012239 34 1 0.000002499 0.000002461 -0.000005507 35 1 0.000003645 0.000000379 0.000001517 36 1 0.000471126 0.000222016 0.000257045 37 1 0.000279837 0.000186108 -0.000193625 38 1 0.000000530 0.000000117 0.000002208 39 8 -0.000021822 -0.000031742 0.000010464 40 1 -0.000024359 0.000026904 -0.000004465 41 8 -0.000045441 -0.000028676 0.000013303 42 1 -0.000015747 0.000045683 0.000047894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863937 RMS 0.000174367 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 22:49:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 300 Point Number: 197 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442839 -0.269642 -1.189399 2 6 1.611428 -0.433545 0.641271 3 6 2.819266 -0.159686 1.288367 4 6 0.539200 -0.864297 1.427473 5 6 2.947123 -0.296015 2.663345 6 6 0.666237 -1.000633 2.802399 7 6 1.869043 -0.715545 3.428138 8 8 -0.328323 -0.518254 -1.138282 9 14 -1.660982 0.359321 -1.322652 10 1 1.123485 1.021476 -1.640858 11 6 1.521495 -1.891578 -2.091929 12 6 3.255008 0.010238 -1.656423 13 6 -2.385544 0.961836 0.280487 14 6 -3.486058 0.340535 0.875522 15 6 -1.789292 2.032086 0.954276 16 6 -3.974063 0.772146 2.102421 17 6 -2.272963 2.468826 2.179112 18 6 -3.367533 1.836846 2.754865 19 1 -3.967793 -0.486380 0.366946 20 1 -0.929689 2.530174 0.516608 21 1 -4.830074 0.281193 2.548727 22 1 -1.796728 3.298949 2.685685 23 1 -3.747195 2.175609 3.710836 24 1 3.189039 0.398445 -2.681300 25 1 3.773638 0.777085 -1.082605 26 6 2.953819 -2.231127 -2.503455 27 6 3.918392 -1.353785 -1.691893 28 1 1.966763 -0.818067 4.501483 29 1 3.685034 0.165638 0.732506 30 1 -0.405285 -1.091829 0.962146 31 1 3.162105 -3.292774 -2.369754 32 1 3.090998 -2.006210 -3.563150 33 1 4.026236 -1.754571 -0.679560 34 1 1.094462 -2.613601 -1.394461 35 1 0.832660 -1.834818 -2.932772 36 1 3.895233 -0.073088 3.133786 37 1 -0.186979 -1.330101 3.382640 38 1 4.910875 -1.343772 -2.144965 39 8 -1.235507 1.645745 -2.258665 40 1 -1.913923 2.299957 -2.440362 41 8 -2.851738 -0.533633 -2.013281 42 1 -2.586508 -1.180368 -2.670964 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10760 NET REACTION COORDINATE UP TO THIS POINT = 21.92696 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. Point Number198 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 22:49:19 2018, MaxMem= 3087007744 cpu: 6.3 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442642 -0.269774 -1.190513 2 6 0 1.611077 -0.432325 0.640244 3 6 0 2.817141 -0.154348 1.288163 4 6 0 0.539962 -0.867878 1.425500 5 6 0 2.944455 -0.291650 2.663119 6 6 0 0.666423 -1.005612 2.800367 7 6 0 1.868173 -0.714338 3.427048 8 8 0 -0.328554 -0.518688 -1.139582 9 14 0 -1.661256 0.359195 -1.322421 10 1 0 1.123065 1.020965 -1.642923 11 6 0 1.521787 -1.892336 -2.091853 12 6 0 3.254750 0.009902 -1.657417 13 6 0 -2.384629 0.961525 0.281330 14 6 0 -3.487401 0.342926 0.875110 15 6 0 -1.785662 2.029497 0.956409 16 6 0 -3.975075 0.775055 2.101976 17 6 0 -2.268946 2.466703 2.181223 18 6 0 -3.365886 1.837502 2.755664 19 1 0 -3.971356 -0.482094 0.365486 20 1 0 -0.924149 2.525308 0.519837 21 1 0 -4.832968 0.286368 2.547178 22 1 0 -1.790457 3.294901 2.688870 23 1 0 -3.745362 2.176715 3.711559 24 1 0 3.188686 0.395818 -2.683315 25 1 0 3.773041 0.778111 -1.085006 26 6 0 2.954673 -2.233026 -2.500833 27 6 0 3.918441 -1.354063 -1.689941 28 1 0 1.965596 -0.818199 4.500308 29 1 0 3.681042 0.170572 0.733013 30 1 0 -0.403669 -1.101377 0.958834 31 1 0 3.162616 -3.294442 -2.364328 32 1 0 3.093346 -2.010626 -3.560899 33 1 0 4.025545 -1.753026 -0.676806 34 1 0 1.093024 -2.613787 -1.394876 35 1 0 0.834437 -1.835462 -2.933938 36 1 0 3.892035 -0.061118 3.135031 37 1 0 -0.185241 -1.336557 3.379793 38 1 0 4.911331 -1.344707 -2.142127 39 8 0 -1.236326 1.645728 -2.258538 40 1 0 -1.914436 2.300901 -2.438170 41 8 0 -2.852725 -0.533353 -2.012363 42 1 0 -2.588119 -1.179714 -2.670455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845661 0.000000 3 C 2.836619 1.397019 0.000000 4 C 2.831269 1.397720 2.390299 0.000000 5 C 4.135989 2.426873 1.387647 2.765019 0.000000 6 C 4.131718 2.426347 2.763512 1.387524 2.391236 7 C 4.658388 2.812811 2.406025 2.407055 1.385870 8 O 1.789326 2.633896 3.990250 2.730550 5.022417 9 Si 3.169729 3.897014 5.209118 3.728557 6.125414 10 H 1.404568 2.750102 3.583646 3.650063 4.856173 11 C 1.857791 3.099026 4.015352 3.792792 5.214973 12 C 1.892077 2.859454 2.982436 4.200590 4.342148 13 C 4.281404 4.247034 5.414545 3.634429 5.970134 14 C 5.380290 5.162427 6.337598 4.241301 6.705851 15 C 4.507535 4.206942 5.105393 3.744778 5.538465 16 C 6.425247 5.899111 6.903643 4.852052 7.023720 17 C 5.712512 5.082671 5.791005 4.424987 5.917793 18 C 6.567714 5.864919 6.659644 4.933971 6.660500 19 H 5.637161 5.589412 6.858750 4.650210 7.289982 20 H 4.042212 3.897366 4.665634 3.804939 5.243569 21 H 7.325497 6.758596 7.765534 5.608816 7.799734 22 H 6.181379 5.446055 5.923619 4.935148 5.939984 23 H 7.545263 6.703096 7.373815 5.732330 7.207337 24 H 2.391682 3.771037 4.026583 5.049261 5.395982 25 H 2.557334 3.019228 2.723079 4.411885 3.984895 26 C 2.803130 3.861884 4.323923 4.807344 5.516834 27 C 2.748580 3.406361 3.394301 4.621306 4.585466 28 H 5.741053 3.895468 3.388761 3.389593 2.147250 29 H 2.984006 2.157973 1.077075 3.379986 2.116960 30 H 2.952985 2.146702 3.373268 1.078303 3.843199 31 H 3.672162 4.430174 4.829103 5.208582 5.859999 32 H 3.372554 4.726284 5.199563 5.717501 6.458749 33 H 3.022470 3.050989 2.806620 4.165630 3.802562 34 H 2.378739 3.028015 4.027421 3.362826 5.028663 35 H 2.420914 3.917492 4.958165 4.475225 6.177587 36 H 4.975278 3.400666 2.138927 3.848344 1.083399 37 H 4.967466 3.398459 3.845365 2.136548 3.376455 38 H 3.754045 4.411996 4.191596 5.662526 5.297917 39 O 3.462180 4.563874 5.678905 4.800579 6.742038 40 H 4.408514 5.420000 6.503971 5.567152 7.506883 41 O 4.381220 5.193463 6.571492 4.841605 7.451567 42 H 4.389220 5.399312 6.777822 5.163234 7.735958 6 7 8 9 10 6 C 0.000000 7 C 1.386281 0.000000 8 O 4.092710 5.071292 0.000000 9 Si 4.927287 6.013883 1.606301 0.000000 10 H 4.904932 5.410274 2.175105 2.879775 0.000000 11 C 5.044973 5.653842 2.493490 3.974063 2.974532 12 C 5.253813 5.319671 3.658911 4.939771 2.359352 13 C 4.418607 5.548908 2.904732 1.859593 4.001275 14 C 4.772779 6.025975 3.844435 2.857308 5.296851 15 C 4.315644 5.194535 3.606881 2.828153 4.029188 16 C 5.020162 6.173950 5.047631 4.153696 6.330543 17 C 4.588757 5.365338 4.868822 4.133570 5.312249 18 C 4.934046 5.861572 5.472656 4.660680 6.337585 19 H 5.264191 6.597515 3.941647 2.982174 5.678558 20 H 4.494233 5.171484 3.517715 2.937565 3.336415 21 H 5.654786 6.832340 5.876229 5.003884 7.319215 22 H 4.954099 5.477634 5.598006 4.972476 5.694193 23 H 5.515552 6.320673 6.517158 5.743503 7.328561 24 H 6.196498 6.349231 3.948470 5.037391 2.395833 25 H 5.284777 5.120015 4.302064 5.455588 2.718938 26 C 5.902996 6.215036 3.946079 5.423566 3.831352 27 C 5.555169 5.549452 4.363223 5.848362 3.668391 28 H 2.147737 1.082666 6.095998 6.960207 6.467741 29 H 3.839960 3.365618 4.478678 5.727175 3.593256 30 H 2.132020 3.376854 2.179110 2.986456 3.688413 31 H 6.176067 6.470900 4.625265 6.140388 4.827311 32 H 6.882275 7.211990 4.449500 5.764813 4.092821 33 H 4.892143 4.751289 4.549278 6.100656 4.129504 34 H 4.513124 5.240202 2.544701 4.053385 3.643331 35 H 5.796476 6.541228 2.511205 3.693506 3.147889 36 H 3.377669 2.146622 6.024539 7.133343 5.627339 37 H 1.081938 2.146136 4.595019 5.212006 5.700636 38 H 6.523993 6.377608 5.398499 6.839159 4.494059 39 O 6.020181 6.894470 2.600156 1.646830 2.517149 40 H 6.710896 7.602669 3.485891 2.253713 3.390733 41 O 5.980786 7.204639 2.670843 1.640811 4.284775 42 H 6.368065 7.566681 2.808231 2.245999 4.435279 11 12 13 14 15 11 C 0.000000 12 C 2.609675 0.000000 13 C 5.388563 6.038785 0.000000 14 C 6.236284 7.209799 1.396906 0.000000 15 C 5.967571 6.026326 1.398234 2.397300 0.000000 16 C 7.410713 8.184673 2.424673 1.389158 2.771187 17 C 7.185406 7.161162 2.426631 2.775067 1.387401 18 C 7.829398 8.163837 2.802237 2.405205 2.402351 19 H 6.180770 7.520027 2.146817 1.083783 3.381500 20 H 5.684990 5.341433 2.152976 3.385155 1.085647 21 H 8.163962 9.119553 3.403567 2.146989 3.854233 22 H 7.793184 7.425332 3.404986 3.857914 2.145388 23 H 8.830608 9.084192 3.885196 3.387443 3.384220 24 H 2.892063 1.098072 6.338059 7.565403 6.376570 25 H 3.634993 1.089231 6.310105 7.532959 6.052481 26 C 1.528561 2.414979 6.815698 7.715753 7.252063 27 C 2.489020 1.517216 6.998324 8.019087 7.140619 28 H 6.693828 6.345490 6.315983 6.650222 5.894110 29 H 4.110699 2.433454 6.133677 7.171923 5.778440 30 H 3.693195 4.632898 2.939180 3.406233 3.422321 31 H 2.175422 3.380370 7.475606 8.243005 7.991062 32 H 2.154503 2.780616 7.321517 8.277899 7.780320 33 H 2.879335 2.159546 7.026887 7.952724 7.123553 34 H 1.090920 3.409653 5.261806 5.905530 5.947728 35 H 1.088481 3.300423 5.340737 6.158936 6.077633 36 H 6.024264 4.835156 6.970360 7.728297 6.430654 37 H 5.758624 6.246597 4.440603 4.471953 4.445723 38 H 3.433865 2.194121 8.026386 9.082429 8.113932 39 O 4.489195 4.817368 2.870134 4.072393 3.284043 40 H 5.432385 5.707779 3.067685 4.157608 3.407845 41 O 4.581431 6.141854 2.777553 3.083533 4.064533 42 H 4.211168 6.048186 3.652307 3.962091 4.908881 16 17 18 19 20 16 C 0.000000 17 C 2.403920 0.000000 18 C 1.388241 1.388940 0.000000 19 H 2.143789 3.858822 3.385273 0.000000 20 H 3.856773 2.138251 3.381432 4.284129 0.000000 21 H 1.083051 3.385556 2.145183 2.468337 4.939820 22 H 3.386240 1.082852 2.147195 4.941672 2.459160 23 H 2.146667 2.146118 1.082960 4.279783 4.274090 24 H 8.623358 7.598555 8.638482 7.831483 5.631192 25 H 8.377957 7.072850 8.175411 7.979207 5.262302 26 C 8.846232 8.443655 9.173301 7.697495 6.841890 27 C 9.012179 8.238198 9.111033 8.199634 6.586602 28 H 6.601669 5.839527 6.206548 7.242729 5.947589 29 H 7.800999 6.540022 7.518575 7.688969 5.176680 30 H 4.193174 4.207694 4.543164 3.669327 3.690049 31 H 9.351754 9.129879 9.755640 8.139701 7.673953 32 H 9.475797 9.042821 9.819814 8.225748 7.305297 33 H 8.838707 8.099078 8.905448 8.164072 6.650983 34 H 7.028361 7.064185 7.544723 5.769830 5.843408 35 H 7.436842 7.369157 7.968999 5.984434 5.834167 36 H 7.978584 6.727355 7.511731 8.347486 6.060072 37 H 4.522672 4.499241 4.536594 4.914348 4.862030 38 H 10.073430 9.207311 10.130505 9.270078 7.491054 39 O 5.222346 4.631607 5.451058 4.346668 2.930953 40 H 5.214150 4.635942 5.412704 4.453815 3.127432 41 O 4.460872 5.189152 5.349614 2.628332 4.414391 42 H 5.340492 6.077583 6.257099 3.408366 5.164683 21 22 23 24 25 21 H 0.000000 22 H 4.281146 0.000000 23 H 2.472262 2.473435 0.000000 24 H 9.576898 7.877622 9.599324 0.000000 25 H 9.354035 7.178363 9.027154 1.744193 0.000000 26 C 9.616503 8.944678 10.145448 2.645541 3.426549 27 C 9.860595 8.566118 10.018805 2.140425 2.221093 28 H 7.159277 5.857203 6.496666 7.387437 6.083650 29 H 8.705916 6.597281 8.249110 3.458966 1.919052 30 H 4.905850 4.923765 5.430497 5.330278 5.015443 31 H 10.043627 9.668877 10.703743 3.704113 4.312189 32 H 10.266998 9.542524 10.825451 2.563243 3.790657 33 H 9.645022 8.404477 9.751288 3.056786 2.576245 34 H 7.685576 7.739771 8.510850 3.887107 4.333992 35 H 8.164819 8.051501 9.013032 3.253293 4.345654 36 H 8.751685 6.614578 7.979355 5.878490 4.304321 37 H 4.992844 4.950201 5.012744 7.151628 6.330423 38 H 10.936240 9.475150 11.027437 2.507951 2.630506 39 O 6.154560 5.244395 6.497636 4.617731 5.217633 40 H 6.117995 5.223978 6.417700 5.452641 6.041303 41 O 5.038127 6.155123 6.395667 6.149162 6.817676 42 H 5.866212 7.027148 7.303077 5.987817 6.841863 26 27 28 29 30 26 C 0.000000 27 C 1.535894 0.000000 28 H 7.210825 6.513059 0.000000 29 H 4.094223 2.872556 4.255929 0.000000 30 H 4.952615 5.075479 4.270321 4.284124 0.000000 31 H 1.090173 2.188867 7.395124 4.676389 5.345215 32 H 1.091985 2.147636 8.226588 4.851875 5.786522 33 H 2.168927 1.094114 5.649761 2.409669 4.766330 34 H 2.198604 3.107563 6.224044 4.356422 3.172921 35 H 2.200237 3.360113 7.588304 5.057061 4.150357 36 H 6.112185 4.995274 2.479580 2.422373 4.926565 37 H 6.726402 6.522477 2.479990 4.921893 2.442143 38 H 2.178598 1.091050 7.285363 3.475070 6.158278 39 O 5.715585 5.991133 7.874341 5.941883 4.311773 40 H 6.653469 6.923949 8.539667 6.775255 5.039598 41 O 6.070698 6.828339 8.106309 7.121988 3.892113 42 H 5.644536 6.582335 8.502168 7.260114 4.236708 31 32 33 34 35 31 H 0.000000 32 H 1.756349 0.000000 33 H 2.443019 3.041931 0.000000 34 H 2.384604 3.009443 3.139461 0.000000 35 H 2.805975 2.350837 3.909555 1.743952 0.000000 36 H 6.421012 7.019541 4.172587 5.905137 7.023503 37 H 6.930829 7.705628 5.861755 5.105169 6.414971 38 H 2.628468 2.400297 1.760257 4.092483 4.181970 39 O 6.615675 5.814734 6.460704 4.931050 4.106447 40 H 7.555778 6.702811 7.404060 5.855548 4.991151 41 O 6.628108 6.319499 7.112097 4.503159 4.017456 42 H 6.134879 5.810538 6.931369 4.151444 3.494756 36 37 38 39 40 36 H 0.000000 37 H 4.279116 0.000000 38 H 5.525845 7.514434 0.000000 39 O 7.635706 6.464486 6.837392 0.000000 40 H 8.387778 7.076009 7.743978 0.959871 0.000000 41 O 8.497674 6.069263 7.807413 2.724287 3.015741 42 H 8.771963 6.511829 7.519847 3.159137 3.552814 41 42 41 O 0.000000 42 H 0.959627 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3790537 0.2111538 0.1553613 Leave Link 202 at Sat Mar 3 22:49:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2047.9630875735 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031973668 Hartrees. Nuclear repulsion after empirical dispersion term = 2047.9598902067 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 389.638 Ang**2 GePol: Cavity volume = 489.608 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152542929 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2047.9446359138 Hartrees. Leave Link 301 at Sat Mar 3 22:49:20 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44645 LenP2D= 96516. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.22D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 22:49:23 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 22:49:24 2018, MaxMem= 3087007744 cpu: 3.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 -0.000020 0.000044 Rot= 1.000000 0.000049 -0.000034 0.000028 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46128786289 Leave Link 401 at Sat Mar 3 22:49:32 2018, MaxMem= 3087007744 cpu: 98.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 1879 373. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3092. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 1462 1447. E= -1479.00487298260 DIIS: error= 2.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00487298260 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=4.74D-03 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.67D-05 CP: 1.00D+00 E= -1479.00492718280 Delta-E= -0.000054200203 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00492718280 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 4.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-01 0.109D+01 Coeff: -0.900D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=3.78D-04 DE=-5.42D-05 OVMax= 4.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.08D+00 E= -1479.00493038301 Delta-E= -0.000003200203 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00493038301 IErMin= 3 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.329D+00 0.716D+00 Coeff: -0.455D-01 0.329D+00 0.716D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=9.11D-05 DE=-3.20D-06 OVMax= 2.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 1.08D+00 9.53D-01 E= -1479.00493072708 Delta-E= -0.000000344075 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00493072708 IErMin= 4 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-03-0.909D-01 0.338D+00 0.754D+00 Coeff: -0.927D-03-0.909D-01 0.338D+00 0.754D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=3.08D-05 DE=-3.44D-07 OVMax= 1.33D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.08D+00 1.07D+00 8.73D-01 E= -1479.00493085127 Delta-E= -0.000000124190 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00493085127 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.561D-01 0.901D-01 0.294D+00 0.669D+00 Coeff: 0.221D-02-0.561D-01 0.901D-01 0.294D+00 0.669D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=7.63D-06 DE=-1.24D-07 OVMax= 3.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.71D-08 CP: 1.00D+00 1.07D+00 1.08D+00 9.20D-01 9.29D-01 E= -1479.00493085730 Delta-E= -0.000000006029 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00493085730 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-10 BMatP= 5.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.148D-01-0.519D-02 0.349D-01 0.313D+00 0.670D+00 Coeff: 0.126D-02-0.148D-01-0.519D-02 0.349D-01 0.313D+00 0.670D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=3.24D-06 DE=-6.03D-09 OVMax= 1.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 1.07D+00 1.09D+00 9.25D-01 1.00D+00 CP: 9.27D-01 E= -1479.00493085820 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00493085820 IErMin= 7 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 8.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-04 0.221D-02-0.966D-02-0.191D-01 0.668D-02 0.140D+00 Coeff-Com: 0.879D+00 Coeff: 0.697D-04 0.221D-02-0.966D-02-0.191D-01 0.668D-02 0.140D+00 Coeff: 0.879D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=8.10D-07 DE=-8.97D-10 OVMax= 4.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.07D+00 1.09D+00 9.28D-01 1.02D+00 CP: 1.00D+00 1.04D+00 E= -1479.00493085833 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00493085833 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04 0.245D-02-0.424D-02-0.121D-01-0.261D-01 0.355D-02 Coeff-Com: 0.420D+00 0.616D+00 Coeff: -0.830D-04 0.245D-02-0.424D-02-0.121D-01-0.261D-01 0.355D-02 Coeff: 0.420D+00 0.616D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=2.49D-07 DE=-1.29D-10 OVMax= 1.82D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00493086 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0036 KE= 1.473733757864D+03 PE=-7.575349859844D+03 EE= 2.574666535208D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 23:05:34 2018, MaxMem= 3087007744 cpu: 11479.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 23:05:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51197102D+02 Leave Link 801 at Sat Mar 3 23:05:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 23:05:34 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 23:05:35 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 23:05:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 23:05:35 2018, MaxMem= 3087007744 cpu: 0.8 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44645 LenP2D= 96516. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sat Mar 3 23:05:57 2018, MaxMem= 3087007744 cpu: 261.8 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 23:05:57 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 23:10:42 2018, MaxMem= 3087007744 cpu: 3415.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.53969102D-01-1.54098141D-01 1.32217306D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000039109 -0.000019309 -0.000139254 2 6 -0.000132409 -0.000028662 -0.000051170 3 6 -0.000660348 -0.000160473 0.000280477 4 6 -0.000337957 -0.000450460 -0.000170567 5 6 0.000644538 0.000743327 0.000212464 6 6 0.000553258 0.000193480 -0.000316130 7 6 -0.000416229 -0.000270664 0.000014503 8 8 -0.000006381 -0.000015905 -0.000085897 9 14 -0.000019991 -0.000024558 0.000026670 10 1 0.000004302 -0.000001281 0.000001270 11 6 0.000014944 -0.000047216 0.000003828 12 6 0.000016700 0.000002386 -0.000076891 13 6 0.000027839 -0.000005956 0.000052816 14 6 -0.000050676 0.000124673 -0.000046678 15 6 0.000164585 -0.000138877 0.000081128 16 6 -0.000043313 0.000162724 -0.000009260 17 6 0.000167749 -0.000107722 0.000118783 18 6 0.000091893 0.000038568 0.000012850 19 1 0.000028591 0.000016487 0.000011794 20 1 -0.000033157 -0.000006432 0.000001819 21 1 0.000037482 0.000006815 -0.000005500 22 1 -0.000026065 -0.000011306 -0.000008923 23 1 0.000003212 -0.000003254 -0.000001972 24 1 0.000021528 -0.000006551 0.000080294 25 1 -0.000017267 -0.000041422 -0.000015864 26 6 0.000039554 -0.000115927 0.000127644 27 6 -0.000008370 -0.000009949 0.000088856 28 1 0.000031965 0.000077045 -0.000010389 29 1 0.000602033 0.000335797 -0.000341251 30 1 0.000309035 0.000159059 0.000143991 31 1 -0.000014296 0.000042630 -0.000012569 32 1 -0.000007272 -0.000000513 0.000034332 33 1 -0.000007027 0.000000811 -0.000011051 34 1 0.000005033 0.000004606 -0.000007134 35 1 0.000007872 0.000003593 0.000012368 36 1 -0.000520759 -0.000261895 -0.000259406 37 1 -0.000324419 -0.000204678 0.000201176 38 1 -0.000003733 0.000003283 -0.000006231 39 8 -0.000054408 0.000013877 0.000006712 40 1 0.000011265 -0.000007011 0.000003592 41 8 -0.000079676 0.000065382 0.000115285 42 1 0.000019484 -0.000054521 -0.000056515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743327 RMS 0.000183564 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 23:10:42 2018, MaxMem= 3087007744 cpu: 0.3 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 300 Point Number: 198 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442642 -0.269774 -1.190513 2 6 1.611077 -0.432325 0.640244 3 6 2.817141 -0.154348 1.288163 4 6 0.539962 -0.867878 1.425500 5 6 2.944455 -0.291650 2.663119 6 6 0.666423 -1.005612 2.800367 7 6 1.868173 -0.714338 3.427048 8 8 -0.328554 -0.518688 -1.139582 9 14 -1.661256 0.359195 -1.322421 10 1 1.123065 1.020965 -1.642923 11 6 1.521787 -1.892336 -2.091853 12 6 3.254750 0.009902 -1.657417 13 6 -2.384629 0.961525 0.281330 14 6 -3.487401 0.342926 0.875110 15 6 -1.785662 2.029497 0.956409 16 6 -3.975075 0.775055 2.101976 17 6 -2.268946 2.466703 2.181223 18 6 -3.365886 1.837502 2.755664 19 1 -3.971356 -0.482094 0.365486 20 1 -0.924149 2.525308 0.519837 21 1 -4.832968 0.286368 2.547178 22 1 -1.790457 3.294901 2.688870 23 1 -3.745362 2.176715 3.711559 24 1 3.188686 0.395818 -2.683315 25 1 3.773041 0.778111 -1.085006 26 6 2.954673 -2.233026 -2.500833 27 6 3.918441 -1.354063 -1.689941 28 1 1.965596 -0.818199 4.500308 29 1 3.681042 0.170572 0.733013 30 1 -0.403669 -1.101377 0.958834 31 1 3.162616 -3.294442 -2.364328 32 1 3.093346 -2.010626 -3.560899 33 1 4.025545 -1.753026 -0.676806 34 1 1.093024 -2.613787 -1.394876 35 1 0.834437 -1.835462 -2.933938 36 1 3.892035 -0.061118 3.135031 37 1 -0.185241 -1.336557 3.379793 38 1 4.911331 -1.344707 -2.142127 39 8 -1.236326 1.645728 -2.258538 40 1 -1.914436 2.300901 -2.438170 41 8 -2.852725 -0.533353 -2.012363 42 1 -2.588119 -1.179714 -2.670455 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10717 NET REACTION COORDINATE UP TO THIS POINT = 22.03412 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. Point Number199 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 23:10:43 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442417 -0.270004 -1.191543 2 6 0 1.610257 -0.432653 0.639199 3 6 0 2.814901 -0.149655 1.287971 4 6 0 0.540351 -0.873269 1.423521 5 6 0 2.942333 -0.285134 2.663082 6 6 0 0.666976 -1.009514 2.798437 7 6 0 1.866901 -0.713808 3.426049 8 8 0 -0.328722 -0.518916 -1.140939 9 14 0 -1.661470 0.359158 -1.322282 10 1 0 1.122956 1.020526 -1.644661 11 6 0 1.521951 -1.893043 -2.091774 12 6 0 3.254766 0.009353 -1.657873 13 6 0 -2.383727 0.961438 0.282011 14 6 0 -3.488281 0.345236 0.874724 15 6 0 -1.782522 2.027324 0.958266 16 6 0 -3.975509 0.777704 2.101631 17 6 0 -2.265365 2.464860 2.183128 18 6 0 -3.364131 1.838085 2.756451 19 1 0 -3.973721 -0.478274 0.364338 20 1 0 -0.919712 2.521347 0.522540 21 1 0 -4.834381 0.290594 2.546179 22 1 0 -1.785200 3.291406 2.691701 23 1 0 -3.743129 2.177430 3.712461 24 1 0 3.189678 0.394542 -2.683774 25 1 0 3.772844 0.777684 -1.085928 26 6 0 2.955224 -2.234595 -2.498569 27 6 0 3.918365 -1.354533 -1.688221 28 1 0 1.964458 -0.815515 4.499428 29 1 0 3.678649 0.184204 0.733234 30 1 0 -0.401631 -1.108838 0.956455 31 1 0 3.162728 -3.295693 -2.360257 32 1 0 3.095062 -2.013874 -3.558682 33 1 0 4.024652 -1.751837 -0.674383 34 1 0 1.091721 -2.613953 -1.395207 35 1 0 0.835900 -1.836059 -2.934886 36 1 0 3.887767 -0.053964 3.135052 37 1 0 -0.184133 -1.347491 3.377302 38 1 0 4.911579 -1.345813 -2.139698 39 8 0 -1.237051 1.645886 -2.258403 40 1 0 -1.914566 2.302661 -2.434988 41 8 0 -2.853653 -0.533077 -2.011370 42 1 0 -2.589943 -1.178843 -2.670548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845600 0.000000 3 C 2.836580 1.397197 0.000000 4 C 2.831292 1.397857 2.390725 0.000000 5 C 4.136195 2.427404 1.387632 2.766213 0.000000 6 C 4.131359 2.425873 2.763050 1.387440 2.391715 7 C 4.658251 2.812730 2.405899 2.407338 1.386519 8 O 1.789260 2.633624 3.989778 2.730808 5.022453 9 Si 3.169709 3.895968 5.206746 3.729119 6.123173 10 H 1.404578 2.750492 3.582224 3.652346 4.855052 11 C 1.857685 3.098184 4.016689 3.789561 5.216465 12 C 1.892119 2.859426 2.982744 4.200245 4.342233 13 C 4.281026 4.245347 5.410380 3.635853 5.965765 14 C 5.381428 5.162913 6.336071 4.244504 6.704357 15 C 4.505511 4.202885 5.097474 3.745083 5.529749 16 C 6.426244 5.899530 6.901572 4.855774 7.021495 17 C 5.711001 5.079344 5.783260 4.426302 5.908718 18 C 6.567618 5.863748 6.654921 4.936915 6.654943 19 H 5.639033 5.590924 6.859043 4.653465 7.290633 20 H 4.038487 3.891075 4.654833 3.803547 5.231984 21 H 7.326871 6.759662 7.764562 5.612726 7.798873 22 H 6.179057 5.441554 5.913737 4.935685 5.928071 23 H 7.545137 6.701956 7.368937 5.735348 7.201447 24 H 2.391922 3.771070 4.026334 5.049371 5.395554 25 H 2.557283 3.019563 2.722684 4.412708 3.984269 26 C 2.802948 3.860249 4.324876 4.802875 5.517536 27 C 2.748310 3.405012 3.395156 4.617958 4.585858 28 H 5.740842 3.895307 3.388227 3.390077 2.147024 29 H 2.985264 2.160463 1.079470 3.382848 2.118195 30 H 2.952635 2.146059 3.372834 1.077485 3.843587 31 H 3.671533 4.427629 4.829918 5.202113 5.860544 32 H 3.372783 4.725157 5.200370 5.714007 6.459274 33 H 3.021791 3.048778 2.807369 4.160941 3.802802 34 H 2.378774 3.027500 4.030082 3.358455 5.031687 35 H 2.420669 3.917047 4.959125 4.473257 6.178970 36 H 4.974519 3.399962 2.138202 3.847830 1.081684 37 H 4.967997 3.399114 3.846339 2.137059 3.378388 38 H 3.753858 4.410766 4.192346 5.659281 5.298081 39 O 3.462423 4.563286 5.676183 4.802278 6.739222 40 H 4.408412 5.418205 6.499395 5.567877 7.501765 41 O 4.381500 5.192503 6.570020 4.840813 7.450197 42 H 4.390145 5.399343 6.778011 5.162705 7.736434 6 7 8 9 10 6 C 0.000000 7 C 1.386059 0.000000 8 O 4.092773 5.071107 0.000000 9 Si 4.926992 6.012263 1.606274 0.000000 10 H 4.906129 5.410496 2.175083 2.879994 0.000000 11 C 5.042397 5.652959 2.493452 3.974758 2.974557 12 C 5.252946 5.319341 3.658918 4.940078 2.359504 13 C 4.418579 5.546103 2.905043 1.859611 4.001547 14 C 4.775163 6.025680 3.846098 2.857318 5.297813 15 C 4.313776 5.188646 3.606041 2.828132 4.028731 16 C 5.023182 6.173528 5.049212 4.153690 6.331509 17 C 4.587865 5.359515 4.868565 4.133590 5.312135 18 C 4.935626 5.858688 5.473464 4.660723 6.338149 19 H 5.267173 6.598667 3.943796 2.982027 5.679665 20 H 4.490464 5.163507 3.515627 2.937454 3.334924 21 H 5.658520 6.833022 5.878020 5.003705 7.320233 22 H 4.952017 5.469813 5.597233 4.972469 5.693708 23 H 5.517344 6.317732 6.517972 5.743523 7.329118 24 H 6.195969 6.348866 3.948909 5.038705 2.396446 25 H 5.284769 5.120068 4.301981 5.455529 2.719019 26 C 5.898743 6.212756 3.946013 5.424488 3.831733 27 C 5.551637 5.547503 4.362972 5.848522 3.668394 28 H 2.148131 1.082592 6.095933 6.958414 6.467535 29 H 3.841901 3.367508 4.479501 5.724738 3.589622 30 H 2.131826 3.376563 2.179997 2.989122 3.691119 31 H 6.169888 6.467351 4.624657 6.140702 4.827266 32 H 6.878758 7.210064 4.450021 5.766920 4.093930 33 H 4.887280 4.748361 4.548586 6.099841 4.128835 34 H 4.510131 5.239844 2.543913 4.052748 3.643164 35 H 5.795058 6.540940 2.511863 3.695447 3.147565 36 H 3.376371 2.145687 6.023211 7.129694 5.625332 37 H 1.083374 2.147248 4.595862 5.213566 5.704042 38 H 6.520347 6.375502 5.398336 6.839596 4.494251 39 O 6.020639 6.893161 2.600029 1.646852 2.517417 40 H 6.709963 7.599364 3.485794 2.253747 3.390432 41 O 5.979637 7.202903 2.670791 1.640800 4.285041 42 H 6.367573 7.566255 2.808616 2.246181 4.435684 11 12 13 14 15 11 C 0.000000 12 C 2.609603 0.000000 13 C 5.388621 6.038395 0.000000 14 C 6.237983 7.210794 1.396801 0.000000 15 C 5.965867 6.024173 1.398171 2.397084 0.000000 16 C 7.412125 8.185421 2.424571 1.389144 2.770925 17 C 7.184000 7.159235 2.426629 2.774932 1.387394 18 C 7.829457 8.163352 2.802241 2.405184 2.402242 19 H 6.183564 7.521844 2.146539 1.083657 3.381142 20 H 5.681830 5.337657 2.152791 3.384825 1.085521 21 H 8.165895 9.120716 3.403263 2.146797 3.853770 22 H 7.790853 7.422394 3.404936 3.857695 2.145392 23 H 8.830570 9.083589 3.885177 3.387423 3.384096 24 H 2.892200 1.097761 6.338777 7.567065 6.375987 25 H 3.634697 1.088971 6.309389 7.533598 6.049994 26 C 1.528533 2.414912 6.815471 7.717085 7.249821 27 C 2.489105 1.517060 6.997278 8.019745 7.137294 28 H 6.693342 6.344892 6.312756 6.649676 5.887396 29 H 4.116669 2.434674 6.128629 7.170135 5.768199 30 H 3.688745 4.631879 2.944422 3.412978 3.426715 31 H 2.175238 3.380110 7.474484 8.243627 7.987654 32 H 2.154321 2.780653 7.322604 8.280151 7.779777 33 H 2.879661 2.159113 7.024519 7.952459 7.118348 34 H 1.090878 3.410205 5.260724 5.906421 5.944877 35 H 1.088463 3.299580 5.342323 6.161957 6.077705 36 H 6.024865 4.834958 6.964375 7.724930 6.420463 37 H 5.754923 6.246602 4.444119 4.477233 4.449266 38 H 3.433851 2.194005 8.025557 9.083173 8.110883 39 O 4.490420 4.818226 2.870024 4.071389 3.284812 40 H 5.434278 5.708342 3.066118 4.154791 3.406966 41 O 4.582781 6.142636 2.777409 3.082811 4.064691 42 H 4.213400 6.049624 3.652524 3.962168 4.909147 16 17 18 19 20 16 C 0.000000 17 C 2.403690 0.000000 18 C 1.388157 1.388824 0.000000 19 H 2.143751 3.858563 3.385161 0.000000 20 H 3.856386 2.138112 3.381181 4.283657 0.000000 21 H 1.082849 3.385127 2.144896 2.468263 4.939232 22 H 3.385902 1.082767 2.146941 4.941328 2.459130 23 H 2.146627 2.145988 1.082936 4.279704 4.273823 24 H 8.624779 7.598055 8.638997 7.833714 5.629462 25 H 8.378395 7.070591 8.174640 7.980599 5.258100 26 C 8.847082 8.441428 9.172579 7.700077 6.838218 27 C 9.012362 8.234903 9.109482 8.201576 6.581558 28 H 6.600833 5.832453 6.202695 7.243940 5.938748 29 H 7.798134 6.529539 7.511956 7.689845 5.162514 30 H 4.200366 4.213021 4.549807 3.675328 3.692551 31 H 9.351761 9.126363 9.753782 8.141878 7.669080 32 H 9.477607 9.042213 9.820370 8.228964 7.303631 33 H 8.837839 8.093838 8.902374 8.165468 6.643754 34 H 7.029085 7.061788 7.543973 5.771986 5.839086 35 H 7.439618 7.369519 7.970628 5.988398 5.832920 36 H 7.974381 6.716522 7.504214 8.346250 6.047256 37 H 4.529716 4.504620 4.543758 4.918787 4.864016 38 H 10.073655 9.204161 10.129011 9.272075 7.486414 39 O 5.221378 4.631991 5.450704 4.345134 2.932709 40 H 5.210940 4.634260 5.410001 4.450837 3.128024 41 O 4.460212 5.189173 5.349310 2.627080 4.414786 42 H 5.340558 6.077836 6.257279 3.408250 5.164967 21 22 23 24 25 21 H 0.000000 22 H 4.280602 0.000000 23 H 2.472083 2.473131 0.000000 24 H 9.578557 7.876355 9.599705 0.000000 25 H 9.354880 7.175036 9.026277 1.743557 0.000000 26 C 9.617901 8.941321 10.144496 2.646059 3.426059 27 C 9.861397 8.561491 10.017017 2.140414 2.220424 28 H 7.159810 5.847616 6.492580 7.386731 6.083153 29 H 8.704584 6.583612 8.242059 3.458218 1.915839 30 H 4.912730 4.928234 5.436979 5.330001 5.015629 31 H 10.044319 9.664065 10.701582 3.704486 4.311445 32 H 10.269177 9.540978 10.825776 2.564154 3.790343 33 H 9.644999 8.397571 9.747921 3.056432 2.575122 34 H 7.686977 7.736457 8.510077 3.887528 4.334429 35 H 8.168036 8.051059 9.014590 3.252524 4.344645 36 H 8.748793 6.600805 7.971393 5.877688 4.303663 37 H 4.999890 4.955081 5.020344 7.152197 6.332018 38 H 10.937048 9.470643 11.025651 2.507947 2.629903 39 O 6.153179 5.245163 6.497245 4.619820 5.218000 40 H 6.114390 5.222767 6.414863 5.454917 6.040874 41 O 5.037160 6.155253 6.395332 6.150971 6.817991 42 H 5.866088 7.027407 7.303233 5.989970 6.842812 26 27 28 29 30 26 C 0.000000 27 C 1.535842 0.000000 28 H 7.208840 6.511167 0.000000 29 H 4.101034 2.878996 4.257007 0.000000 30 H 4.947019 5.071197 4.270489 4.286078 0.000000 31 H 1.090007 2.188771 7.392051 4.684607 5.337375 32 H 1.091839 2.147366 8.224809 4.857228 5.782077 33 H 2.168959 1.094082 5.647072 2.418545 4.760783 34 H 2.198628 3.108362 6.224370 4.364876 3.166352 35 H 2.200168 3.359707 7.588424 5.061402 4.147634 36 H 6.112484 4.995636 2.478024 2.422640 4.925239 37 H 6.720742 6.518440 2.481655 4.925269 2.442286 38 H 2.178542 1.091046 7.283181 3.480633 6.154065 39 O 5.717603 5.992156 7.872512 5.937214 4.315291 40 H 6.656245 6.925014 8.535572 6.768275 5.042736 41 O 6.072527 6.829307 8.104595 7.121679 3.892544 42 H 5.647395 6.584368 8.501949 7.262153 4.236598 31 32 33 34 35 31 H 0.000000 32 H 1.756092 0.000000 33 H 2.443067 3.041707 0.000000 34 H 2.384358 3.009003 3.140846 0.000000 35 H 2.806218 2.350437 3.909617 1.743896 0.000000 36 H 6.421285 7.019665 4.172925 5.907171 7.023810 37 H 6.922179 7.700978 5.856066 5.099860 6.412713 38 H 2.628527 2.399908 1.760296 4.093136 4.181367 39 O 6.617222 5.818228 6.460585 4.930975 4.108369 40 H 7.558179 6.707573 7.403580 5.855937 4.994394 41 O 6.629526 6.322511 7.112242 4.502852 4.020378 42 H 6.137635 5.814237 6.932955 4.152190 3.498315 36 37 38 39 40 36 H 0.000000 37 H 4.279284 0.000000 38 H 5.526305 7.510231 0.000000 39 O 7.631685 6.467621 6.838860 0.000000 40 H 8.381295 7.078187 7.745632 0.959981 0.000000 41 O 8.494819 6.068558 7.808702 2.724391 3.017076 42 H 8.771036 6.510979 7.522135 3.158999 3.554223 41 42 41 O 0.000000 42 H 0.959725 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791001 0.2111946 0.1554103 Leave Link 202 at Sat Mar 3 23:10:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.0468854387 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031986191 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.0436868197 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 389.662 Ang**2 GePol: Cavity volume = 489.620 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152553258 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.0284314939 Hartrees. Leave Link 301 at Sat Mar 3 23:10:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44648 LenP2D= 96508. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 23:10:47 2018, MaxMem= 3087007744 cpu: 33.3 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 23:10:47 2018, MaxMem= 3087007744 cpu: 2.8 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000022 0.000014 0.000056 Rot= 1.000000 0.000039 -0.000031 0.000024 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46136109269 Leave Link 401 at Sat Mar 3 23:10:55 2018, MaxMem= 3087007744 cpu: 97.8 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 6.83D-15 for 756 340. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-14 for 1466 1451. E= -1479.00488883606 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00488883606 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 4.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=4.68D-03 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 1.00D+00 E= -1479.00494425471 Delta-E= -0.000055418654 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00494425471 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 4.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-01 0.109D+01 Coeff: -0.857D-01 0.109D+01 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=4.15D-04 DE=-5.54D-05 OVMax= 4.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.08D+00 E= -1479.00494753148 Delta-E= -0.000003276766 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00494753148 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.353D+00 0.694D+00 Coeff: -0.470D-01 0.353D+00 0.694D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.28D-07 MaxDP=7.56D-05 DE=-3.28D-06 OVMax= 2.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.18D-07 CP: 1.00D+00 1.08D+00 9.86D-01 E= -1479.00494794797 Delta-E= -0.000000416490 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00494794797 IErMin= 4 ErrMin= 9.36D-06 ErrMax= 9.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03-0.949D-01 0.289D+00 0.806D+00 Coeff: -0.383D-03-0.949D-01 0.289D+00 0.806D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.47D-07 MaxDP=3.57D-05 DE=-4.16D-07 OVMax= 1.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 1.08D+00 1.10D+00 8.94D-01 E= -1479.00494805620 Delta-E= -0.000000108229 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00494805620 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-09 BMatP= 8.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.591D-01 0.851D-01 0.335D+00 0.637D+00 Coeff: 0.221D-02-0.591D-01 0.851D-01 0.335D+00 0.637D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=6.75D-06 DE=-1.08D-07 OVMax= 2.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.08D+00 1.11D+00 9.56D-01 8.60D-01 E= -1479.00494806187 Delta-E= -0.000000005668 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00494806187 IErMin= 6 ErrMin= 8.67D-07 ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.151D-01-0.341D-02 0.395D-01 0.311D+00 0.667D+00 Coeff: 0.120D-02-0.151D-01-0.341D-02 0.395D-01 0.311D+00 0.667D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=3.03D-06 DE=-5.67D-09 OVMax= 8.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.63D-08 CP: 1.00D+00 1.08D+00 1.12D+00 9.59D-01 9.34D-01 CP: 9.07D-01 E= -1479.00494806313 Delta-E= -0.000000001266 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00494806313 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-04 0.188D-02-0.848D-02-0.199D-01 0.197D-01 0.149D+00 Coeff-Com: 0.857D+00 Coeff: 0.853D-04 0.188D-02-0.848D-02-0.199D-01 0.197D-01 0.149D+00 Coeff: 0.857D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.83D-07 DE=-1.27D-09 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.28D-09 CP: 1.00D+00 1.08D+00 1.12D+00 9.60D-01 9.47D-01 CP: 9.47D-01 1.02D+00 E= -1479.00494806304 Delta-E= 0.000000000088 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00494806313 IErMin= 8 ErrMin= 5.07D-08 ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.199D-02-0.380D-02-0.119D-01-0.130D-01 0.212D-01 Coeff-Com: 0.387D+00 0.618D+00 Coeff: -0.470D-04 0.199D-02-0.380D-02-0.119D-01-0.130D-01 0.212D-01 Coeff: 0.387D+00 0.618D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=2.07D-07 DE= 8.82D-11 OVMax= 9.04D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00494806 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473733594448D+03 PE=-7.575518721348D+03 EE= 2.574751747342D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 23:27:04 2018, MaxMem= 3087007744 cpu: 11564.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52466139D+02 Leave Link 801 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sat Mar 3 23:27:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44648 LenP2D= 96508. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sat Mar 3 23:27:27 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Mar 3 23:27:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Mar 3 23:32:12 2018, MaxMem= 3087007744 cpu: 3410.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.54786294D-01-1.52983537D-01 1.34396416D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012371 -0.000044120 -0.000127196 2 6 -0.000000852 0.000009116 0.000007443 3 6 0.000568140 0.000797343 -0.000423226 4 6 0.000439407 0.000016833 -0.000067599 5 6 -0.000857940 -0.000164940 -0.000189823 6 6 -0.000376322 -0.000576373 0.000251592 7 6 0.000092669 0.000202947 -0.000179802 8 8 -0.000017255 -0.000032465 -0.000069192 9 14 -0.000027018 -0.000002914 0.000020404 10 1 -0.000000960 0.000004700 0.000004380 11 6 0.000005259 -0.000026153 -0.000005304 12 6 -0.000042702 -0.000084689 0.000025050 13 6 0.000063466 -0.000003810 0.000014239 14 6 -0.000054258 0.000121698 0.000006837 15 6 0.000142654 -0.000107762 0.000108738 16 6 0.000016366 0.000139469 -0.000047338 17 6 0.000207329 -0.000090229 0.000068075 18 6 0.000067125 0.000023899 0.000052672 19 1 -0.000029158 -0.000042963 -0.000017347 20 1 0.000047312 0.000032827 -0.000026661 21 1 -0.000089504 -0.000047671 0.000036951 22 1 0.000016018 0.000032837 0.000005252 23 1 -0.000012860 -0.000000018 0.000008866 24 1 -0.000020649 0.000025715 -0.000115573 25 1 0.000040838 0.000074532 0.000051079 26 6 0.000015869 -0.000060602 0.000141271 27 6 0.000007355 -0.000038823 0.000106452 28 1 -0.000052740 -0.000079960 0.000031764 29 1 -0.000727723 -0.000428819 0.000409295 30 1 -0.000189855 -0.000085337 -0.000089623 31 1 0.000013198 -0.000061493 0.000007691 32 1 0.000002871 0.000011391 -0.000064606 33 1 0.000007576 -0.000009099 0.000010125 34 1 -0.000000226 -0.000004039 0.000004701 35 1 -0.000005955 -0.000001977 -0.000003272 36 1 0.000443689 0.000207228 0.000214238 37 1 0.000427769 0.000271622 -0.000227108 38 1 0.000000181 -0.000000880 -0.000003236 39 8 -0.000131683 0.000092322 -0.000009145 40 1 0.000086453 -0.000086160 0.000019183 41 8 -0.000060061 -0.000003964 0.000040962 42 1 -0.000001452 0.000020784 0.000018792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857940 RMS 0.000191392 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Mar 3 23:32:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 300 Point Number: 199 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442417 -0.270004 -1.191543 2 6 1.610257 -0.432653 0.639199 3 6 2.814901 -0.149655 1.287971 4 6 0.540351 -0.873269 1.423521 5 6 2.942333 -0.285134 2.663082 6 6 0.666976 -1.009514 2.798437 7 6 1.866901 -0.713808 3.426049 8 8 -0.328722 -0.518916 -1.140939 9 14 -1.661470 0.359158 -1.322282 10 1 1.122956 1.020526 -1.644661 11 6 1.521951 -1.893043 -2.091774 12 6 3.254766 0.009353 -1.657873 13 6 -2.383727 0.961438 0.282011 14 6 -3.488281 0.345236 0.874724 15 6 -1.782522 2.027324 0.958266 16 6 -3.975509 0.777704 2.101631 17 6 -2.265365 2.464860 2.183128 18 6 -3.364131 1.838085 2.756451 19 1 -3.973721 -0.478274 0.364338 20 1 -0.919712 2.521347 0.522540 21 1 -4.834381 0.290594 2.546179 22 1 -1.785200 3.291406 2.691701 23 1 -3.743129 2.177430 3.712461 24 1 3.189678 0.394542 -2.683774 25 1 3.772844 0.777684 -1.085928 26 6 2.955224 -2.234595 -2.498569 27 6 3.918365 -1.354533 -1.688221 28 1 1.964458 -0.815515 4.499428 29 1 3.678649 0.184204 0.733234 30 1 -0.401631 -1.108838 0.956455 31 1 3.162728 -3.295693 -2.360257 32 1 3.095062 -2.013874 -3.558682 33 1 4.024652 -1.751837 -0.674383 34 1 1.091721 -2.613953 -1.395207 35 1 0.835900 -1.836059 -2.934886 36 1 3.887767 -0.053964 3.135052 37 1 -0.184133 -1.347491 3.377302 38 1 4.911579 -1.345813 -2.139698 39 8 -1.237051 1.645886 -2.258403 40 1 -1.914566 2.302661 -2.434988 41 8 -2.853653 -0.533077 -2.011370 42 1 -2.589943 -1.178843 -2.670548 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10688 NET REACTION COORDINATE UP TO THIS POINT = 22.14100 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. Point Number200 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sat Mar 3 23:32:13 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442173 -0.270177 -1.192672 2 6 0 1.609860 -0.431497 0.638111 3 6 0 2.812930 -0.143378 1.287592 4 6 0 0.541443 -0.876203 1.421712 5 6 0 2.939470 -0.280644 2.662621 6 6 0 0.667350 -1.014025 2.796628 7 6 0 1.865647 -0.713900 3.424904 8 8 0 -0.328950 -0.519380 -1.142203 9 14 0 -1.661742 0.358964 -1.322070 10 1 0 1.122578 1.019997 -1.646781 11 6 0 1.522215 -1.893839 -2.091699 12 6 0 3.254558 0.008998 -1.658638 13 6 0 -2.382772 0.961045 0.282836 14 6 0 -3.489619 0.347502 0.874325 15 6 0 -1.778839 2.024740 0.960304 16 6 0 -3.976548 0.780494 2.101194 17 6 0 -2.261238 2.462701 2.185182 18 6 0 -3.362455 1.838668 2.757221 19 1 0 -3.977467 -0.474093 0.362799 20 1 0 -0.913867 2.516431 0.525657 21 1 0 -4.837986 0.295953 2.544509 22 1 0 -1.778705 3.287369 2.694833 23 1 0 -3.741301 2.178511 3.713151 24 1 0 3.189638 0.392059 -2.685686 25 1 0 3.772263 0.778771 -1.087828 26 6 0 2.956036 -2.236525 -2.496010 27 6 0 3.918399 -1.354920 -1.686185 28 1 0 1.962454 -0.817510 4.498256 29 1 0 3.674575 0.189026 0.733650 30 1 0 -0.399560 -1.115922 0.953655 31 1 0 3.163230 -3.297510 -2.354773 32 1 0 3.097361 -2.018395 -3.556646 33 1 0 4.023923 -1.750515 -0.671553 34 1 0 1.090438 -2.614129 -1.395435 35 1 0 0.837495 -1.836971 -2.935944 36 1 0 3.884325 -0.043046 3.135742 37 1 0 -0.182028 -1.352592 3.374806 38 1 0 4.912006 -1.346875 -2.136805 39 8 0 -1.237856 1.645962 -2.258093 40 1 0 -1.915104 2.302817 -2.433780 41 8 0 -2.854685 -0.532822 -2.010452 42 1 0 -2.591851 -1.177205 -2.671392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845511 0.000000 3 C 2.836681 1.397216 0.000000 4 C 2.830828 1.397608 2.390538 0.000000 5 C 4.135855 2.426780 1.387646 2.764973 0.000000 6 C 4.131365 2.426285 2.763825 1.387530 2.391304 7 C 4.658136 2.812720 2.406438 2.406790 1.386319 8 O 1.789281 2.633672 3.989573 2.731038 5.021579 9 Si 3.169677 3.894935 5.204360 3.729344 6.120295 10 H 1.404602 2.750456 3.580680 3.653620 4.854246 11 C 1.857669 3.098062 4.018664 3.787025 5.216758 12 C 1.892037 2.859042 2.983039 4.199182 4.342402 13 C 4.280565 4.243407 5.405978 3.636420 5.960824 14 C 5.382989 5.164041 6.335129 4.248122 6.702667 15 C 4.502984 4.197641 5.088437 3.743271 5.520427 16 C 6.427753 5.900634 6.900180 4.859895 7.019438 17 C 5.709096 5.074959 5.774469 4.425629 5.899259 18 C 6.567598 5.862439 6.650090 4.939082 6.649413 19 H 5.642125 5.594268 6.861057 4.658706 7.291819 20 H 4.033456 3.882284 4.641567 3.798791 5.219047 21 H 7.329899 6.763006 7.765910 5.618975 7.799694 22 H 6.175993 5.435296 5.901988 4.933483 5.915482 23 H 7.545302 6.700966 7.364269 5.737933 7.196094 24 H 2.391920 3.771150 4.026852 5.048974 5.396249 25 H 2.557460 3.019868 2.722737 4.413041 3.985194 26 C 2.803033 3.859149 4.326359 4.798883 5.516994 27 C 2.748075 3.403589 3.396063 4.614328 4.585247 28 H 5.740812 3.895388 3.389119 3.389371 2.147636 29 H 2.984159 2.158060 1.076929 3.380038 2.117049 30 H 2.951946 2.146107 3.373047 1.077975 3.842834 31 H 3.671139 4.425420 4.830950 5.195992 5.858821 32 H 3.374060 4.725134 5.202233 5.711512 6.459411 33 H 3.021323 3.046756 2.808494 4.156181 3.801746 34 H 2.378853 3.028034 4.033636 3.355309 5.033079 35 H 2.420635 3.917368 4.960731 4.472123 6.179351 36 H 4.975024 3.400330 2.138601 3.847975 1.083073 37 H 4.967042 3.398349 3.845573 2.136570 3.376393 38 H 3.753718 4.409336 4.192972 5.655651 5.297380 39 O 3.462552 4.562162 5.672961 4.802935 6.736118 40 H 4.408170 5.416490 6.495135 5.568269 7.497631 41 O 4.381865 5.192044 6.568913 4.840594 7.448049 42 H 4.391203 5.400302 6.778938 5.163490 7.736344 6 7 8 9 10 6 C 0.000000 7 C 1.385901 0.000000 8 O 4.092881 5.070756 0.000000 9 Si 4.926808 6.010597 1.606292 0.000000 10 H 4.907989 5.411149 2.175136 2.880076 0.000000 11 C 5.039902 5.651824 2.493491 3.975555 2.974576 12 C 5.252582 5.319215 3.658883 4.940218 2.359576 13 C 4.418517 5.543203 2.905267 1.859599 4.001796 14 C 4.778011 6.025852 3.848076 2.857520 5.299112 15 C 4.311614 5.182343 3.604893 2.828029 4.027980 16 C 5.026898 6.173869 5.051165 4.153884 6.332911 17 C 4.586732 5.353400 4.868063 4.133512 5.311831 18 C 4.937483 5.856147 5.474308 4.660747 6.338847 19 H 5.271563 6.601210 3.946993 2.982507 5.681653 20 H 4.485719 5.154258 3.512838 2.937358 3.332553 21 H 5.664655 6.836197 5.881157 5.004291 7.322532 22 H 4.949296 5.461178 5.596067 4.972398 5.692805 23 H 5.519828 6.315616 6.518989 5.743585 7.329963 24 H 6.196351 6.349441 3.948863 5.039487 2.397157 25 H 5.286171 5.121328 4.302105 5.455228 2.718721 26 C 5.894455 6.210037 3.946203 5.425732 3.832453 27 C 5.548076 5.545081 4.362800 5.848757 3.668569 28 H 2.147429 1.082678 6.095424 6.956657 6.468639 29 H 3.840132 3.366057 4.477598 5.721114 3.587430 30 H 2.131954 3.376368 2.180245 2.991206 3.693416 31 H 6.162844 6.462463 4.624247 6.141387 4.827668 32 H 6.875885 7.208389 4.451538 5.770115 4.096239 33 H 4.882343 4.744858 4.548044 6.099168 4.128511 34 H 4.506964 5.239034 2.542983 4.052056 3.642950 35 H 5.793838 6.540548 2.512797 3.697689 3.147297 36 H 3.377385 2.146793 6.023238 7.126890 5.624041 37 H 1.081832 2.145556 4.595563 5.213407 5.705042 38 H 6.516644 6.372877 5.398296 6.840163 4.494660 39 O 6.021257 6.891817 2.600005 1.646870 2.517377 40 H 6.710266 7.597292 3.485520 2.253587 3.390060 41 O 5.978654 7.201210 2.670838 1.640813 4.285106 42 H 6.367751 7.566291 2.809247 2.246238 4.435596 11 12 13 14 15 11 C 0.000000 12 C 2.609472 0.000000 13 C 5.388664 6.037814 0.000000 14 C 6.240143 7.212101 1.396927 0.000000 15 C 5.963802 6.021391 1.398265 2.397350 0.000000 16 C 7.414095 8.186601 2.424696 1.389169 2.771228 17 C 7.182317 7.156788 2.426657 2.775128 1.387389 18 C 7.829664 8.162865 2.802246 2.405212 2.402369 19 H 6.187628 7.524744 2.146874 1.083823 3.381588 20 H 5.677634 5.332366 2.153107 3.385310 1.085751 21 H 8.169564 9.123489 3.403761 2.147153 3.854450 22 H 7.787932 7.418501 3.405056 3.858017 2.145419 23 H 8.830908 9.083224 3.885214 3.387458 3.384239 24 H 2.891098 1.098079 6.339370 7.568892 6.375315 25 H 3.635013 1.089216 6.308438 7.534651 6.046653 26 C 1.528641 2.415094 6.815373 7.718991 7.247311 27 C 2.489292 1.517141 6.996105 8.020797 7.133339 28 H 6.691771 6.345076 6.309834 6.649453 5.881561 29 H 4.117473 2.435542 6.122964 7.167327 5.758553 30 H 3.684095 4.630561 2.949054 3.419994 3.430191 31 H 2.175415 3.380228 7.473313 8.244609 7.983741 32 H 2.154685 2.781631 7.324653 8.283675 7.779916 33 H 2.880260 2.159200 7.022047 7.952654 7.112492 34 H 1.090887 3.410790 5.259434 5.907621 5.941494 35 H 1.088497 3.298683 5.344114 6.165548 6.077726 36 H 6.027532 4.835845 6.958719 7.722796 6.409344 37 H 5.751528 6.244967 4.444824 4.481392 4.448145 38 H 3.433931 2.194121 8.024645 9.084333 8.107235 39 O 4.491756 4.818795 2.869889 4.070439 3.285455 40 H 5.435449 5.708578 3.065790 4.152820 3.408182 41 O 4.584346 6.143305 2.777321 3.082216 4.064967 42 H 4.216059 6.050888 3.652846 3.962679 4.909445 16 17 18 19 20 16 C 0.000000 17 C 2.403989 0.000000 18 C 1.388241 1.389001 0.000000 19 H 2.143830 3.858922 3.385315 0.000000 20 H 3.856917 2.138299 3.381542 4.284320 0.000000 21 H 1.083228 3.385784 2.145321 2.468466 4.940141 22 H 3.386347 1.082894 2.147299 4.941815 2.459190 23 H 2.146671 2.146168 1.082968 4.279830 4.274189 24 H 8.626663 7.597694 8.639898 7.836508 5.627115 25 H 8.379376 7.067627 8.173860 7.983251 5.251915 26 C 8.848582 8.438971 9.172075 7.704052 6.833536 27 C 9.013014 8.231017 9.107892 8.204809 6.574983 28 H 6.600853 5.826634 6.200092 7.245868 5.930424 29 H 7.794850 6.520001 7.505728 7.689669 5.149162 30 H 4.208097 4.217706 4.556446 3.682726 3.693465 31 H 9.352122 9.122285 9.751788 8.145332 7.662996 32 H 9.480776 9.042311 9.821969 8.234082 7.302040 33 H 8.837514 8.087977 8.899287 8.168315 6.634900 34 H 7.030236 7.058949 7.543223 5.775362 5.833565 35 H 7.443043 7.369889 7.972580 5.993580 5.831128 36 H 7.971313 6.704497 7.496663 8.347622 6.032091 37 H 4.535473 4.504972 4.547600 4.924358 4.860306 38 H 10.074359 9.200428 10.127481 9.275370 7.480283 39 O 5.220427 4.632178 5.450177 4.343866 2.934612 40 H 5.208936 4.634672 5.408951 4.448081 3.131513 41 O 4.459710 5.189286 5.349066 2.626101 4.415492 42 H 5.341118 6.078201 6.257727 3.408901 5.165239 21 22 23 24 25 21 H 0.000000 22 H 4.281397 0.000000 23 H 2.472340 2.473524 0.000000 24 H 9.581592 7.875101 9.600752 0.000000 25 H 9.357530 7.170413 9.025648 1.744175 0.000000 26 C 9.621177 8.937339 10.143991 2.645752 3.426545 27 C 9.863997 8.555767 10.015437 2.140568 2.220816 28 H 7.162605 5.839403 6.490405 7.387696 6.085052 29 H 8.703696 6.571470 8.235939 3.459515 1.917062 30 H 4.921771 4.931806 5.443835 5.329273 5.016136 31 H 10.046661 9.658254 10.699489 3.704474 4.311860 32 H 10.273754 9.539818 10.827339 2.564640 3.791397 33 H 9.646994 8.389476 9.744823 3.056695 2.575637 34 H 7.690120 7.732396 8.509569 3.886973 4.335733 35 H 8.172870 8.050404 9.016648 3.250197 4.344019 36 H 8.748896 6.584525 7.963598 5.878855 4.304241 37 H 5.008496 4.953885 5.025096 7.151328 6.332000 38 H 10.939649 9.465017 11.024067 2.508329 2.630159 39 O 6.152109 5.245780 6.496661 4.621451 5.217550 40 H 6.111800 5.224043 6.413674 5.456449 6.039904 41 O 5.036668 6.155591 6.395080 6.151844 6.818207 42 H 5.866936 7.027801 7.303729 5.990693 6.843644 26 27 28 29 30 26 C 0.000000 27 C 1.535964 0.000000 28 H 7.205592 6.508597 0.000000 29 H 4.102475 2.880768 4.256375 0.000000 30 H 4.941251 5.066621 4.269936 4.283675 0.000000 31 H 1.090214 2.188823 7.386221 4.685698 5.329024 32 H 1.092018 2.147773 8.222626 4.859272 5.778039 33 H 2.169154 1.094125 5.643321 2.420425 4.755124 34 H 2.198706 3.109262 6.222848 4.366743 3.159579 35 H 2.200319 3.359500 7.587632 5.061582 4.144779 36 H 6.114712 4.997315 2.479884 2.422375 4.925874 37 H 6.715301 6.513612 2.479366 4.921959 2.442397 38 H 2.178605 1.091044 7.280392 3.482778 6.149554 39 O 5.720056 5.993275 7.871399 5.933394 4.318109 40 H 6.658641 6.925872 8.533758 6.763523 5.045728 41 O 6.074772 6.830495 8.102417 7.119158 3.892759 42 H 5.650838 6.586773 8.501466 7.261473 4.236845 31 32 33 34 35 31 H 0.000000 32 H 1.756410 0.000000 33 H 2.442788 3.042045 0.000000 34 H 2.384074 3.008899 3.142478 0.000000 35 H 2.807130 2.350570 3.910021 1.743882 0.000000 36 H 6.423182 7.022064 4.174977 5.911669 7.026145 37 H 6.913865 7.696929 5.849905 5.095669 6.410898 38 H 2.628822 2.399963 1.760279 4.093891 4.180963 39 O 6.619428 5.823045 6.460610 4.930873 4.110643 40 H 7.560383 6.712563 7.403174 5.855579 4.996680 41 O 6.631543 6.326491 7.112712 4.502675 4.023622 42 H 6.141409 5.818798 6.935164 4.153561 3.502241 36 37 38 39 40 36 H 0.000000 37 H 4.278702 0.000000 38 H 5.527735 7.505136 0.000000 39 O 7.627775 6.468048 6.840510 0.000000 40 H 8.375920 7.078505 7.747120 0.959682 0.000000 41 O 8.493377 6.067629 7.810258 2.724438 3.017096 42 H 8.772114 6.511107 7.524788 3.158225 3.553167 41 42 41 O 0.000000 42 H 0.959766 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3791709 0.2112339 0.1554580 Leave Link 202 at Sat Mar 3 23:32:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.1457882125 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0031996192 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.1425885933 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.17% GePol: Cavity surface area = 389.671 Ang**2 GePol: Cavity volume = 489.622 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152561948 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.1273323984 Hartrees. Leave Link 301 at Sat Mar 3 23:32:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44647 LenP2D= 96515. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sat Mar 3 23:32:16 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 3 23:32:17 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 -0.000017 0.000034 Rot= 1.000000 0.000044 -0.000030 0.000031 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46133413963 Leave Link 401 at Sat Mar 3 23:32:25 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1259. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2016 1697. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 8.64D-15 for 1287 1259. E= -1479.00491175774 DIIS: error= 2.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00491175774 IErMin= 1 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=4.09D-03 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.95D-05 CP: 1.00D+00 E= -1479.00496285798 Delta-E= -0.000051100236 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00496285798 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-01 0.108D+01 Coeff: -0.847D-01 0.108D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=3.21D-04 DE=-5.11D-05 OVMax= 4.13D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.07D+00 E= -1479.00496579636 Delta-E= -0.000002938385 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00496579636 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.380D+00 0.670D+00 Coeff: -0.498D-01 0.380D+00 0.670D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.82D-07 MaxDP=7.96D-05 DE=-2.94D-06 OVMax= 2.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 1.07D+00 9.48D-01 E= -1479.00496622590 Delta-E= -0.000000429538 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00496622590 IErMin= 4 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 4.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-04-0.942D-01 0.250D+00 0.845D+00 Coeff: -0.593D-04-0.942D-01 0.250D+00 0.845D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=2.10D-05 DE=-4.30D-07 OVMax= 7.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.07D+00 1.06D+00 9.70D-01 E= -1479.00496631375 Delta-E= -0.000000087843 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00496631375 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 6.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.562D-01 0.679D-01 0.330D+00 0.656D+00 Coeff: 0.229D-02-0.562D-01 0.679D-01 0.330D+00 0.656D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=6.23D-06 DE=-8.78D-08 OVMax= 2.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 1.07D+00 1.07D+00 1.01D+00 9.22D-01 E= -1479.00496631806 Delta-E= -0.000000004311 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00496631806 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.139D-01-0.398D-02 0.346D-01 0.321D+00 0.661D+00 Coeff: 0.115D-02-0.139D-01-0.398D-02 0.346D-01 0.321D+00 0.661D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=2.61D-06 DE=-4.31D-09 OVMax= 9.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.07D+00 1.08D+00 1.01D+00 9.94D-01 CP: 8.58D-01 E= -1479.00496631896 Delta-E= -0.000000000905 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00496631896 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 8.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.139D-02-0.774D-02-0.209D-01 0.337D-01 0.191D+00 Coeff-Com: 0.802D+00 Coeff: 0.126D-03 0.139D-02-0.774D-02-0.209D-01 0.337D-01 0.191D+00 Coeff: 0.802D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=8.71D-07 DE=-9.05D-10 OVMax= 1.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.74D-09 CP: 1.00D+00 1.07D+00 1.08D+00 1.02D+00 1.00D+00 CP: 9.12D-01 9.52D-01 E= -1479.00496631902 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00496631902 IErMin= 8 ErrMin= 8.93D-08 ErrMax= 8.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.199D-02-0.337D-02-0.131D-01-0.132D-01 0.289D-01 Coeff-Com: 0.369D+00 0.630D+00 Coeff: -0.470D-04 0.199D-02-0.337D-02-0.131D-01-0.132D-01 0.289D-01 Coeff: 0.369D+00 0.630D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.68D-09 MaxDP=3.15D-07 DE=-5.82D-11 OVMax= 8.10D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00496632 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473733731203D+03 PE=-7.575716939897D+03 EE= 2.574850909977D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sat Mar 3 23:48:24 2018, MaxMem= 3087007744 cpu: 11447.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sat Mar 3 23:48:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52320961D+02 Leave Link 801 at Sat Mar 3 23:48:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44647 LenP2D= 96515. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat Mar 3 23:48:31 2018, MaxMem= 3087007744 cpu: 72.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Mar 3 23:48:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 350 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sun Mar 4 00:53:55 2018, MaxMem= 3087007744 cpu: 46942.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 9.72D-02 1.06D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.44D-02 3.70D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 4.00D-04 3.53D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 5.15D-06 2.18D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 4.91D-08 1.42D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 3.01D-10 9.22D-07. 104 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.33D-12 7.06D-08. 24 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.58D-15 3.91D-09. 21 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 5.09D-15 6.14D-09. 15 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 1.16D-14 6.06D-09. 11 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 1.98D-14 1.09D-08. 9 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 1.10D-14 8.80D-09. 6 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 9.20D-15 5.19D-09. 6 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 9.03D-15 5.80D-09. 1 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 2.30D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 935 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sun Mar 4 06:02:57 2018, MaxMem= 3087007744 cpu: 222253.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44647 LenP2D= 96515. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 350 Leave Link 701 at Sun Mar 4 06:05:20 2018, MaxMem= 3087007744 cpu: 1700.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 06:05:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 07:01:52 2018, MaxMem= 3087007744 cpu: 40674.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.54290613D-01-1.53208672D-01 1.33539647D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000038355 -0.000027172 -0.000138560 2 6 0.000018781 0.000079416 -0.000004154 3 6 -0.000905213 -0.000320691 0.000402555 4 6 -0.000151246 -0.000331136 -0.000136869 5 6 0.000284757 0.000534501 0.000211539 6 6 0.000403341 0.000085134 -0.000413376 7 6 0.000034794 0.000026635 -0.000038813 8 8 -0.000010751 -0.000014155 -0.000089516 9 14 -0.000016718 -0.000016561 0.000026024 10 1 0.000002635 -0.000003333 0.000001827 11 6 0.000014576 -0.000046292 0.000003168 12 6 0.000021606 0.000007897 -0.000082394 13 6 0.000015066 -0.000015410 0.000067759 14 6 -0.000053577 0.000112100 -0.000067118 15 6 0.000209584 -0.000140290 0.000066540 16 6 -0.000127868 0.000146478 0.000031001 17 6 0.000159226 -0.000110710 0.000142871 18 6 0.000110350 0.000036700 0.000008973 19 1 0.000050223 0.000039217 0.000028041 20 1 -0.000087368 -0.000027004 0.000018435 21 1 0.000142950 0.000047560 -0.000047288 22 1 -0.000046842 -0.000031705 -0.000022420 23 1 0.000002257 -0.000003261 -0.000009242 24 1 0.000009582 -0.000009516 0.000079633 25 1 -0.000021429 -0.000045460 -0.000030509 26 6 0.000051066 -0.000143161 0.000119030 27 6 -0.000012381 -0.000014255 0.000092712 28 1 0.000056107 0.000045525 -0.000026914 29 1 0.000683447 0.000382180 -0.000392225 30 1 0.000070957 0.000063738 0.000034265 31 1 -0.000018613 0.000065602 -0.000025299 32 1 -0.000008358 0.000001455 0.000057303 33 1 -0.000005114 -0.000003495 -0.000011748 34 1 0.000004307 0.000005538 -0.000005982 35 1 0.000005955 0.000004959 0.000010058 36 1 -0.000342933 -0.000188363 -0.000140913 37 1 -0.000401732 -0.000222909 0.000224033 38 1 -0.000002346 0.000005655 -0.000003712 39 8 0.000085235 -0.000132627 0.000038142 40 1 -0.000128752 0.000128253 -0.000033300 41 8 -0.000045167 -0.000018471 0.000004315 42 1 -0.000012041 0.000047431 0.000052130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905213 RMS 0.000169853 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 07:01:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 300 Point Number: 200 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442173 -0.270177 -1.192672 2 6 1.609860 -0.431497 0.638111 3 6 2.812930 -0.143378 1.287592 4 6 0.541443 -0.876203 1.421712 5 6 2.939470 -0.280644 2.662621 6 6 0.667350 -1.014025 2.796628 7 6 1.865647 -0.713900 3.424904 8 8 -0.328950 -0.519380 -1.142203 9 14 -1.661742 0.358964 -1.322070 10 1 1.122578 1.019997 -1.646781 11 6 1.522215 -1.893839 -2.091699 12 6 3.254558 0.008998 -1.658638 13 6 -2.382772 0.961045 0.282836 14 6 -3.489619 0.347502 0.874325 15 6 -1.778839 2.024740 0.960304 16 6 -3.976548 0.780494 2.101194 17 6 -2.261238 2.462701 2.185182 18 6 -3.362455 1.838668 2.757221 19 1 -3.977467 -0.474093 0.362799 20 1 -0.913867 2.516431 0.525657 21 1 -4.837986 0.295953 2.544509 22 1 -1.778705 3.287369 2.694833 23 1 -3.741301 2.178511 3.713151 24 1 3.189638 0.392059 -2.685686 25 1 3.772263 0.778771 -1.087828 26 6 2.956036 -2.236525 -2.496010 27 6 3.918399 -1.354920 -1.686185 28 1 1.962454 -0.817510 4.498256 29 1 3.674575 0.189026 0.733650 30 1 -0.399560 -1.115922 0.953655 31 1 3.163230 -3.297510 -2.354773 32 1 3.097361 -2.018395 -3.556646 33 1 4.023923 -1.750515 -0.671553 34 1 1.090438 -2.614129 -1.395435 35 1 0.837495 -1.836971 -2.935944 36 1 3.884325 -0.043046 3.135742 37 1 -0.182028 -1.352592 3.374806 38 1 4.912006 -1.346875 -2.136805 39 8 -1.237856 1.645962 -2.258093 40 1 -1.915104 2.302817 -2.433780 41 8 -2.854685 -0.532822 -2.010452 42 1 -2.591851 -1.177205 -2.671392 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10655 NET REACTION COORDINATE UP TO THIS POINT = 22.24755 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. Point Number201 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 07:01:54 2018, MaxMem= 3087007744 cpu: 25.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441933 -0.270462 -1.193884 2 6 0 1.608999 -0.430984 0.636969 3 6 0 2.810322 -0.138401 1.287368 4 6 0 0.541809 -0.880686 1.419543 5 6 0 2.936796 -0.274723 2.662494 6 6 0 0.667679 -1.018102 2.794437 7 6 0 1.864347 -0.712952 3.423721 8 8 0 -0.329188 -0.519755 -1.143866 9 14 0 -1.662003 0.358915 -1.321863 10 1 0 1.122424 1.019428 -1.648876 11 6 0 1.522452 -1.894944 -2.091249 12 6 0 3.254521 0.008296 -1.659200 13 6 0 -2.381555 0.960822 0.283783 14 6 0 -3.490369 0.349919 0.874126 15 6 0 -1.775160 2.022292 0.962454 16 6 0 -3.976894 0.783398 2.100980 17 6 0 -2.257117 2.460679 2.187353 18 6 0 -3.360390 1.839346 2.758185 19 1 0 -3.979626 -0.470335 0.361989 20 1 0 -0.909314 2.512566 0.528261 21 1 0 -4.839178 0.300296 2.543692 22 1 0 -1.773315 3.284144 2.697565 23 1 0 -3.739050 2.179530 3.714050 24 1 0 3.190354 0.390232 -2.686581 25 1 0 3.771947 0.778594 -1.089054 26 6 0 2.956617 -2.238179 -2.493807 27 6 0 3.918341 -1.355617 -1.684318 28 1 0 1.961251 -0.816141 4.497073 29 1 0 3.671714 0.199433 0.733883 30 1 0 -0.398098 -1.123020 0.950892 31 1 0 3.163577 -3.298967 -2.351688 32 1 0 3.098761 -2.020852 -3.554437 33 1 0 4.023096 -1.749733 -0.669056 34 1 0 1.089839 -2.614527 -1.394809 35 1 0 0.838562 -1.838590 -2.936186 36 1 0 3.880302 -0.035417 3.136083 37 1 0 -0.181071 -1.361390 3.372157 38 1 0 4.912246 -1.348109 -2.134295 39 8 0 -1.238717 1.646012 -2.258027 40 1 0 -1.915983 2.303414 -2.432558 41 8 0 -2.855801 -0.532415 -2.009389 42 1 0 -2.593405 -1.176844 -2.670370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845455 0.000000 3 C 2.836643 1.397068 0.000000 4 C 2.830653 1.397694 2.390525 0.000000 5 C 4.135975 2.426976 1.387642 2.765516 0.000000 6 C 4.130997 2.425996 2.763340 1.387465 2.391424 7 C 4.657951 2.812595 2.406030 2.407067 1.386239 8 O 1.789279 2.633596 3.989092 2.731296 5.021461 9 Si 3.169686 3.893638 5.201644 3.729437 6.117642 10 H 1.404607 2.750553 3.579260 3.655509 4.853317 11 C 1.857603 3.097393 4.019840 3.783655 5.217620 12 C 1.892010 2.858864 2.983471 4.198542 4.342590 13 C 4.280026 4.241037 5.401024 3.636916 5.955644 14 C 5.384157 5.164263 6.333083 4.250921 6.700514 15 C 4.500689 4.192498 5.079449 3.742266 5.510802 16 C 6.428875 5.900869 6.897679 4.863354 7.016696 17 C 5.707440 5.070726 5.765772 4.425861 5.889390 18 C 6.567529 5.860783 6.644732 4.941426 6.643266 19 H 5.643934 5.595525 6.860751 4.661565 7.291603 20 H 4.029813 3.875333 4.630287 3.796617 5.207349 21 H 7.331275 6.763827 7.764384 5.622584 7.798111 22 H 6.173850 5.430312 5.891706 4.933452 5.903550 23 H 7.545387 6.699615 7.359067 5.740683 7.189996 24 H 2.391995 3.771083 4.026928 5.048790 5.396208 25 H 2.557435 3.020030 2.722680 4.413622 3.985106 26 C 2.802851 3.857951 4.327557 4.794621 5.517517 27 C 2.747851 3.402408 3.397093 4.610909 4.585471 28 H 5.740597 3.895232 3.388577 3.389716 2.147208 29 H 2.984797 2.159076 1.078181 3.381285 2.117656 30 H 2.951717 2.146137 3.372929 1.077861 3.843268 31 H 3.671023 4.424264 4.832877 5.190755 5.859992 32 H 3.373597 4.723871 5.202875 5.707755 6.459523 33 H 3.020942 3.045105 2.809770 4.151728 3.801964 34 H 2.378861 3.027459 4.035510 3.350689 5.034645 35 H 2.420475 3.916933 4.961541 4.469678 6.180088 36 H 4.974888 3.400126 2.138506 3.847925 1.082478 37 H 4.967191 3.398713 3.845838 2.136897 3.377211 38 H 3.753501 4.408227 4.193955 5.652342 5.297523 39 O 3.462825 4.561185 5.669981 4.804061 6.733176 40 H 4.408487 5.415204 6.491400 5.569373 7.493718 41 O 4.382258 5.191141 6.567252 4.839692 7.446279 42 H 4.391525 5.399537 6.778077 5.161847 7.735398 6 7 8 9 10 6 C 0.000000 7 C 1.386047 0.000000 8 O 4.092961 5.070678 0.000000 9 Si 4.926207 6.008711 1.606281 0.000000 10 H 4.909313 5.411362 2.175154 2.880320 0.000000 11 C 5.036807 5.650566 2.493442 3.976505 2.974774 12 C 5.251679 5.318728 3.658877 4.940541 2.359732 13 C 4.417845 5.539713 2.905598 1.859609 4.002059 14 C 4.780005 6.025207 3.849895 2.857511 5.300155 15 C 4.309016 5.175462 3.604084 2.828026 4.027502 16 C 5.029746 6.173233 5.053019 4.153885 6.334049 17 C 4.585292 5.346682 4.867948 4.133542 5.311794 18 C 4.938792 5.852780 5.475358 4.660792 6.339564 19 H 5.273927 6.601900 3.949144 2.982346 5.682771 20 H 4.481972 5.145955 3.511058 2.937296 3.331268 21 H 5.668027 6.836547 5.883076 5.004037 7.323624 22 H 4.947440 5.453134 5.595690 4.972440 5.692609 23 H 5.521757 6.312591 6.520172 5.743621 7.330808 24 H 6.195874 6.349102 3.949079 5.040715 2.397719 25 H 5.286407 5.121405 4.302095 5.455102 2.718709 26 C 5.890106 6.207778 3.946116 5.426785 3.832776 27 C 5.544363 5.542921 4.362598 5.849037 3.668685 28 H 2.147810 1.082646 6.095421 6.954764 6.468821 29 H 3.840898 3.366638 4.477766 5.718397 3.584524 30 H 2.132029 3.376640 2.180984 2.993159 3.696061 31 H 6.157472 6.459940 4.624096 6.142220 4.827918 32 H 6.871963 7.206183 4.451402 5.771703 4.096386 33 H 4.877488 4.741933 4.547600 6.098598 4.128220 34 H 4.502952 5.237756 2.542573 4.052075 3.642971 35 H 5.791584 6.539703 2.513042 3.699716 3.147381 36 H 3.376883 2.146128 6.022654 7.123617 5.622671 37 H 1.082582 2.146360 4.596167 5.214060 5.707728 38 H 6.512884 6.370609 5.398125 6.840668 4.494844 39 O 6.021565 6.890282 2.599835 1.646874 2.517669 40 H 6.710384 7.595088 3.485531 2.253714 3.390383 41 O 5.977253 7.199380 2.670779 1.640828 4.285377 42 H 6.365846 7.564701 2.808675 2.246005 4.435588 11 12 13 14 15 11 C 0.000000 12 C 2.609416 0.000000 13 C 5.388641 6.037205 0.000000 14 C 6.241894 7.213044 1.396845 0.000000 15 C 5.961886 6.018882 1.398224 2.397202 0.000000 16 C 7.415600 8.187375 2.424622 1.389166 2.771053 17 C 7.180741 7.154601 2.426651 2.775028 1.387388 18 C 7.829692 8.162296 2.802247 2.405195 2.402306 19 H 6.190376 7.526432 2.146661 1.083731 3.381334 20 H 5.674633 5.328591 2.152945 3.385042 1.085624 21 H 8.171420 9.124557 3.403439 2.146904 3.854062 22 H 7.785742 7.415640 3.405015 3.857834 2.145434 23 H 8.830982 9.082737 3.885200 3.387401 3.384209 24 H 2.891080 1.097954 6.339938 7.570491 6.374590 25 H 3.634890 1.089107 6.307414 7.535189 6.043663 26 C 1.528624 2.414946 6.815034 7.720418 7.244795 27 C 2.489327 1.517085 6.994856 8.021439 7.129630 28 H 6.690468 6.344442 6.306297 6.648730 5.874606 29 H 4.121543 2.436684 6.117546 7.165037 5.748347 30 H 3.679539 4.629697 2.953224 3.426016 3.433573 31 H 2.175408 3.380207 7.472617 8.245924 7.980630 32 H 2.154419 2.780940 7.325038 8.285492 7.778459 33 H 2.880441 2.159111 7.019584 7.952491 7.107022 34 H 1.090863 3.411005 5.258456 5.908834 5.938434 35 H 1.088485 3.298263 5.345471 6.168282 6.077610 36 H 6.028458 4.836140 6.952623 7.719568 6.398678 37 H 5.747650 6.244508 4.446667 4.485554 4.449392 38 H 3.433888 2.193993 8.023578 9.085035 8.103756 39 O 4.493355 4.819741 2.869906 4.069420 3.286466 40 H 5.437421 5.709621 3.065586 4.150782 3.409540 41 O 4.586097 6.144187 2.777283 3.081534 4.065239 42 H 4.217977 6.051881 3.652604 3.962197 4.909319 16 17 18 19 20 16 C 0.000000 17 C 2.403823 0.000000 18 C 1.388172 1.388926 0.000000 19 H 2.143815 3.858735 3.385237 0.000000 20 H 3.856619 2.138189 3.381354 4.283942 0.000000 21 H 1.083012 3.385450 2.145110 2.468304 4.939629 22 H 3.386060 1.082809 2.147073 4.941542 2.459209 23 H 2.146566 2.146153 1.082953 4.279716 4.274058 24 H 8.628138 7.597166 8.640466 7.838557 5.625548 25 H 8.379790 7.064975 8.172923 7.984500 5.247530 26 C 8.849608 8.436560 9.171379 7.706641 6.829926 27 C 9.013246 8.227408 9.106237 8.206643 6.569977 28 H 6.600103 5.819535 6.196386 7.246553 5.922153 29 H 7.791737 6.509750 7.499173 7.689597 5.136018 30 H 4.214844 4.222285 4.562575 3.687838 3.695598 31 H 9.352983 9.119230 9.750652 8.148040 7.658751 32 H 9.482218 9.040891 9.821963 8.236872 7.299656 33 H 8.836837 8.082556 8.896253 8.169668 6.627928 34 H 7.031232 7.056325 7.542471 5.777835 5.829399 35 H 7.445568 7.370048 7.973975 5.997085 5.830096 36 H 7.967272 6.693168 7.489003 8.346450 6.019416 37 H 4.541396 4.507986 4.552992 4.927891 4.860618 38 H 10.074607 9.196917 10.125845 9.277248 7.475599 39 O 5.219450 4.632734 5.449886 4.342349 2.936465 40 H 5.206800 4.635157 5.407909 4.445424 3.134258 41 O 4.459075 5.189381 5.348796 2.624933 4.415925 42 H 5.340635 6.078005 6.257386 3.408221 5.165186 21 22 23 24 25 21 H 0.000000 22 H 4.280952 0.000000 23 H 2.472153 2.473364 0.000000 24 H 9.583175 7.874120 9.601370 0.000000 25 H 9.358263 7.167021 9.024827 1.743894 0.000000 26 C 9.622612 8.934128 10.143253 2.645815 3.426224 27 C 9.864698 8.551213 10.013755 2.140674 2.220502 28 H 7.162958 5.830742 6.486956 7.387213 6.084950 29 H 8.701774 6.558950 8.229313 3.459434 1.915352 30 H 4.928086 4.936110 5.450123 5.328990 5.016652 31 H 10.048061 9.654285 10.698288 3.704465 4.311712 32 H 10.275495 9.537696 10.827270 2.564155 3.790540 33 H 9.646982 8.382865 9.741747 3.056684 2.575250 34 H 7.691633 7.729133 8.508912 3.887082 4.335949 35 H 8.175612 8.050060 9.018063 3.249749 4.343534 36 H 8.746026 6.570781 7.955788 5.878828 4.304200 37 H 5.014531 4.956945 5.031324 7.151432 6.333110 38 H 10.940342 9.460517 11.022355 2.508338 2.629768 39 O 6.150673 5.246634 6.496308 4.623561 5.217822 40 H 6.109060 5.224973 6.412465 5.458890 6.040085 41 O 5.035647 6.155755 6.394727 6.153524 6.818563 42 H 5.866164 7.027638 7.303326 5.992316 6.844121 26 27 28 29 30 26 C 0.000000 27 C 1.535936 0.000000 28 H 7.203148 6.506215 0.000000 29 H 4.107468 2.885603 4.256603 0.000000 30 H 4.935954 5.062616 4.270375 4.284781 0.000000 31 H 1.090093 2.188986 7.383464 4.692308 5.322341 32 H 1.091959 2.147463 8.220224 4.862884 5.773398 33 H 2.169256 1.094102 5.640185 2.427129 4.750153 34 H 2.198703 3.109517 6.221562 4.372160 3.152914 35 H 2.200347 3.359386 7.586777 5.064553 4.141346 36 H 6.115637 4.998064 2.478826 2.422649 4.925713 37 H 6.709945 6.509466 2.480379 4.923475 2.442630 38 H 2.178522 1.091047 7.277803 3.487156 6.145633 39 O 5.722181 5.994512 7.869776 5.929288 4.321035 40 H 6.661235 6.927317 8.531375 6.758361 5.048977 41 O 6.076881 6.831715 8.100527 7.118258 3.892606 42 H 5.653348 6.588406 8.499838 7.261872 4.235069 31 32 33 34 35 31 H 0.000000 32 H 1.756242 0.000000 33 H 2.443389 3.041928 0.000000 34 H 2.384212 3.008689 3.143021 0.000000 35 H 2.807140 2.350309 3.910119 1.743864 0.000000 36 H 6.424958 7.022523 4.175925 5.913331 7.026811 37 H 6.906756 7.692197 5.844418 5.090140 6.408008 38 H 2.628869 2.399608 1.760346 4.094075 4.180730 39 O 6.621313 5.825829 6.460851 4.931481 4.113081 40 H 7.562748 6.716067 7.403418 5.856452 4.999736 41 O 6.633543 6.329252 7.113197 4.503439 4.026582 42 H 6.143924 5.821913 6.936248 4.154548 3.505276 36 37 38 39 40 36 H 0.000000 37 H 4.278865 0.000000 38 H 5.528559 7.500871 0.000000 39 O 7.624171 6.470089 6.842107 0.000000 40 H 8.371190 7.080637 7.749020 0.959858 0.000000 41 O 8.491053 6.066499 7.811755 2.724395 3.017326 42 H 8.770783 6.508882 7.526719 3.158120 3.553541 41 42 41 O 0.000000 42 H 0.959706 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3792392 0.2112864 0.1555132 Leave Link 202 at Sun Mar 4 07:01:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.2670783156 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032007359 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.2638775796 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 217 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 389.682 Ang**2 GePol: Cavity volume = 489.628 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152564881 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.2486210916 Hartrees. Leave Link 301 at Sun Mar 4 07:01:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44653 LenP2D= 96525. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 07:01:58 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 07:01:59 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000018 -0.000007 0.000051 Rot= 1.000000 0.000057 -0.000047 0.000037 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46140454065 Leave Link 401 at Sun Mar 4 07:02:07 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1812 366. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 6.93D-15 for 2216 2176. E= -1479.00493744066 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00493744066 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.93D-03 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -1479.00498371649 Delta-E= -0.000046275837 Rises=F Damp=F DIIS: error= 5.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00498371649 IErMin= 2 ErrMin= 5.50D-05 ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.96D-04 DE=-4.63D-05 OVMax= 4.03D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.09D+00 E= -1479.00498661403 Delta-E= -0.000002897538 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00498661403 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.181D+00 0.852D+00 Coeff: -0.323D-01 0.181D+00 0.852D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=4.55D-05 DE=-2.90D-06 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.78D-07 CP: 1.00D+00 1.09D+00 1.06D+00 E= -1479.00498679130 Delta-E= -0.000000177266 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00498679130 IErMin= 4 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.114D+00 0.421D+00 0.691D+00 Coeff: 0.245D-02-0.114D+00 0.421D+00 0.691D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=2.39D-05 DE=-1.77D-07 OVMax= 6.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-07 CP: 1.00D+00 1.09D+00 1.17D+00 8.29D-01 E= -1479.00498686777 Delta-E= -0.000000076470 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00498686777 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.503D-01 0.987D-01 0.233D+00 0.716D+00 Coeff: 0.256D-02-0.503D-01 0.987D-01 0.233D+00 0.716D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.11D-08 MaxDP=5.71D-06 DE=-7.65D-08 OVMax= 9.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.85D-08 CP: 1.00D+00 1.09D+00 1.19D+00 8.75D-01 8.49D-01 E= -1479.00498686963 Delta-E= -0.000000001868 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00498686963 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.124D-01-0.164D-03 0.366D-01 0.370D+00 0.605D+00 Coeff: 0.104D-02-0.124D-01-0.164D-03 0.366D-01 0.370D+00 0.605D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=2.53D-06 DE=-1.87D-09 OVMax= 3.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.09D+00 1.20D+00 8.72D-01 9.18D-01 CP: 8.22D-01 E= -1479.00498687015 Delta-E= -0.000000000521 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00498687015 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-04 0.391D-02-0.148D-01-0.230D-01 0.932D-02 0.171D+00 Coeff-Com: 0.854D+00 Coeff: -0.586D-04 0.391D-02-0.148D-01-0.230D-01 0.932D-02 0.171D+00 Coeff: 0.854D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=3.93D-07 DE=-5.21D-10 OVMax= 1.51D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00498687 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473734251545D+03 PE=-7.575961123741D+03 EE= 2.574973264235D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 07:16:23 2018, MaxMem= 3087007744 cpu: 10211.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 07:16:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52774863D+02 Leave Link 801 at Sun Mar 4 07:16:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 07:16:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 07:16:24 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 07:16:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 07:16:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44653 LenP2D= 96525. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 07:16:46 2018, MaxMem= 3087007744 cpu: 261.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 07:16:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 07:21:31 2018, MaxMem= 3087007744 cpu: 3418.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.55062555D-01-1.53228533D-01 1.34728597D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022655 -0.000029658 -0.000107443 2 6 -0.000026415 0.000016461 -0.000035243 3 6 -0.000087523 0.000190265 -0.000012836 4 6 0.000023539 -0.000143275 -0.000075720 5 6 -0.000104749 0.000192441 -0.000004757 6 6 0.000012020 -0.000145853 -0.000063192 7 6 -0.000053503 0.000028141 -0.000044241 8 8 -0.000010547 -0.000017701 -0.000071100 9 14 -0.000022379 -0.000002986 0.000014453 10 1 -0.000000598 -0.000002224 -0.000006652 11 6 0.000008798 -0.000036988 0.000010719 12 6 -0.000000292 -0.000023092 -0.000022657 13 6 0.000040154 -0.000005550 0.000032887 14 6 -0.000023437 0.000082466 -0.000005944 15 6 0.000125864 -0.000083507 0.000070371 16 6 -0.000008873 0.000097596 -0.000003130 17 6 0.000141760 -0.000071354 0.000073145 18 6 0.000073730 0.000021391 0.000030769 19 1 -0.000007165 0.000012067 -0.000002813 20 1 0.000014227 -0.000013422 0.000008907 21 1 -0.000004412 0.000014445 -0.000003599 22 1 0.000016933 -0.000011142 0.000008933 23 1 0.000006762 0.000002605 0.000002786 24 1 0.000001486 -0.000006617 -0.000002945 25 1 -0.000001474 -0.000000067 -0.000004265 26 6 0.000019974 -0.000058824 0.000074049 27 6 -0.000001699 -0.000023132 0.000064087 28 1 -0.000005407 0.000002415 -0.000003307 29 1 -0.000014533 0.000021416 0.000001596 30 1 0.000008787 -0.000021574 -0.000007512 31 1 0.000001134 -0.000004226 0.000011031 32 1 0.000004922 -0.000009226 0.000006075 33 1 -0.000003288 0.000002845 0.000006465 34 1 -0.000001686 -0.000001305 0.000001088 35 1 0.000003293 -0.000004938 -0.000000997 36 1 -0.000014507 0.000028008 0.000001639 37 1 0.000008926 -0.000019630 -0.000009662 38 1 0.000000926 -0.000003700 0.000008214 39 8 -0.000040558 0.000005876 0.000004019 40 1 -0.000001343 0.000001608 0.000004790 41 8 -0.000050715 0.000018082 0.000050411 42 1 -0.000005473 0.000001865 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192441 RMS 0.000047545 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 07:21:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 300 Point Number: 201 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441933 -0.270462 -1.193884 2 6 1.608999 -0.430984 0.636969 3 6 2.810322 -0.138401 1.287368 4 6 0.541809 -0.880686 1.419543 5 6 2.936796 -0.274723 2.662494 6 6 0.667679 -1.018102 2.794437 7 6 1.864347 -0.712952 3.423721 8 8 -0.329188 -0.519755 -1.143866 9 14 -1.662003 0.358915 -1.321863 10 1 1.122424 1.019428 -1.648876 11 6 1.522452 -1.894944 -2.091249 12 6 3.254521 0.008296 -1.659200 13 6 -2.381555 0.960822 0.283783 14 6 -3.490369 0.349919 0.874126 15 6 -1.775160 2.022292 0.962454 16 6 -3.976894 0.783398 2.100980 17 6 -2.257117 2.460679 2.187353 18 6 -3.360390 1.839346 2.758185 19 1 -3.979626 -0.470335 0.361989 20 1 -0.909314 2.512566 0.528261 21 1 -4.839178 0.300296 2.543692 22 1 -1.773315 3.284144 2.697565 23 1 -3.739050 2.179530 3.714050 24 1 3.190354 0.390232 -2.686581 25 1 3.771947 0.778594 -1.089054 26 6 2.956617 -2.238179 -2.493807 27 6 3.918341 -1.355617 -1.684318 28 1 1.961251 -0.816141 4.497073 29 1 3.671714 0.199433 0.733883 30 1 -0.398098 -1.123020 0.950892 31 1 3.163577 -3.298967 -2.351688 32 1 3.098761 -2.020852 -3.554437 33 1 4.023096 -1.749733 -0.669056 34 1 1.089839 -2.614527 -1.394809 35 1 0.838562 -1.838590 -2.936186 36 1 3.880302 -0.035417 3.136083 37 1 -0.181071 -1.361390 3.372157 38 1 4.912246 -1.348109 -2.134295 39 8 -1.238717 1.646012 -2.258027 40 1 -1.915983 2.303414 -2.432558 41 8 -2.855801 -0.532415 -2.009389 42 1 -2.593405 -1.176844 -2.670370 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10796 NET REACTION COORDINATE UP TO THIS POINT = 22.35550 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. Point Number202 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 07:21:32 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441676 -0.270804 -1.195119 2 6 0 1.608220 -0.430442 0.635798 3 6 0 2.807809 -0.132837 1.287088 4 6 0 0.542367 -0.884951 1.417429 5 6 0 2.933839 -0.268884 2.662284 6 6 0 0.667877 -1.022345 2.792354 7 6 0 1.862769 -0.712107 3.422583 8 8 0 -0.329441 -0.520155 -1.145438 9 14 0 -1.662265 0.358868 -1.321682 10 1 0 1.122213 1.018730 -1.651201 11 6 0 1.522684 -1.896037 -2.090977 12 6 0 3.254438 0.007602 -1.659889 13 6 0 -2.380352 0.960620 0.284686 14 6 0 -3.491151 0.352301 0.873962 15 6 0 -1.771366 2.019852 0.964555 16 6 0 -3.977192 0.786213 2.100857 17 6 0 -2.252782 2.458616 2.189522 18 6 0 -3.358171 1.839962 2.759205 19 1 0 -3.982378 -0.466213 0.360928 20 1 0 -0.903904 2.508071 0.531243 21 1 0 -4.841066 0.305146 2.542701 22 1 0 -1.766944 3.280294 2.700691 23 1 0 -3.736469 2.180490 3.715091 24 1 0 3.190821 0.387998 -2.687881 25 1 0 3.771575 0.778731 -1.090636 26 6 0 2.957256 -2.240001 -2.491574 27 6 0 3.918270 -1.356317 -1.682434 28 1 0 1.959345 -0.815205 4.495972 29 1 0 3.668140 0.208750 0.734210 30 1 0 -0.396202 -1.130986 0.947934 31 1 0 3.163953 -3.300601 -2.347648 32 1 0 3.100529 -2.024278 -3.552386 33 1 0 4.022040 -1.748821 -0.666435 34 1 0 1.089058 -2.614953 -1.394490 35 1 0 0.839773 -1.840160 -2.936744 36 1 0 3.875944 -0.025550 3.136639 37 1 0 -0.179743 -1.369558 3.369402 38 1 0 4.912601 -1.349500 -2.131477 39 8 0 -1.239599 1.646133 -2.257920 40 1 0 -1.916610 2.304277 -2.430659 41 8 0 -2.856943 -0.532008 -2.008280 42 1 0 -2.595379 -1.176006 -2.670009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845394 0.000000 3 C 2.836672 1.397054 0.000000 4 C 2.830432 1.397701 2.390585 0.000000 5 C 4.135954 2.426935 1.387645 2.765564 0.000000 6 C 4.130802 2.425969 2.763397 1.387461 2.391486 7 C 4.657815 2.812525 2.406033 2.407068 1.386251 8 O 1.789274 2.633512 3.988676 2.731559 5.021044 9 Si 3.169693 3.892404 5.198943 3.729640 6.114755 10 H 1.404623 2.750757 3.577831 3.657419 4.852431 11 C 1.857553 3.096867 4.021410 3.780507 5.218475 12 C 1.891990 2.858688 2.983935 4.197841 4.342857 13 C 4.279501 4.238754 5.396061 3.637516 5.950233 14 C 5.385363 5.164590 6.331108 4.253870 6.698093 15 C 4.498326 4.187317 5.070202 3.741168 5.500868 16 C 6.429999 5.901142 6.895152 4.866855 7.013614 17 C 5.705660 5.066364 5.756700 4.425881 5.879098 18 C 6.567385 5.859064 6.639155 4.943653 6.636717 19 H 5.646223 5.597466 6.861163 4.665282 7.291724 20 H 4.025446 3.867370 4.617630 3.793365 5.194331 21 H 7.333203 6.765402 7.763613 5.627070 7.796984 22 H 6.171133 5.424489 5.880145 4.932438 5.890289 23 H 7.545343 6.698112 7.353520 5.743223 7.183372 24 H 2.392042 3.771116 4.027200 5.048592 5.396462 25 H 2.557512 3.020394 2.722750 4.414297 3.985437 26 C 2.802769 3.856794 4.329059 4.790423 5.517980 27 C 2.747604 3.401144 3.398247 4.607392 4.585651 28 H 5.740459 3.895160 3.388577 3.389707 2.147211 29 H 2.984866 2.159055 1.078204 3.381335 2.117735 30 H 2.951337 2.146136 3.372983 1.077901 3.843356 31 H 3.670725 4.422563 4.834549 5.184967 5.860348 32 H 3.373895 4.723154 5.204204 5.704500 6.459978 33 H 3.020317 3.043101 2.811052 4.146913 3.801943 34 H 2.378891 3.027159 4.038052 3.346441 5.036336 35 H 2.420417 3.916742 4.962748 4.467627 6.180868 36 H 4.974932 3.400106 2.138519 3.847986 1.082491 37 H 4.967003 3.398726 3.845905 2.136933 3.377261 38 H 3.753355 4.406973 4.194878 5.648849 5.297488 39 O 3.463153 4.560245 5.666862 4.805203 6.730028 40 H 4.408592 5.413527 6.487010 5.570056 7.489064 41 O 4.382645 5.190293 6.565683 4.838941 7.444229 42 H 4.392323 5.399488 6.777998 5.161135 7.734886 6 7 8 9 10 6 C 0.000000 7 C 1.386075 0.000000 8 O 4.093049 5.070448 0.000000 9 Si 4.925708 6.006737 1.606288 0.000000 10 H 4.910966 5.411792 2.175147 2.880507 0.000000 11 C 5.033980 5.649486 2.493484 3.977475 2.974836 12 C 5.251053 5.318481 3.658876 4.940823 2.359838 13 C 4.417267 5.536107 2.905888 1.859616 4.002374 14 C 4.781986 6.024357 3.851696 2.857572 5.301293 15 C 4.306474 5.168408 3.603173 2.828012 4.027061 16 C 5.032466 6.172282 5.054812 4.153949 6.335293 17 C 4.583747 5.339632 4.867677 4.133546 5.311781 18 C 4.939935 5.849046 5.476276 4.660834 6.340342 19 H 5.276930 6.603025 3.951709 2.982426 5.684239 20 H 4.477382 5.136523 3.508763 2.937263 3.329616 21 H 5.672126 6.837426 5.885427 5.004110 7.325211 22 H 4.944639 5.443823 5.594868 4.972441 5.692176 23 H 5.523391 6.309052 6.521202 5.743667 7.331682 24 H 6.195748 6.349151 3.949192 5.041804 2.398263 25 H 5.287195 5.122039 4.302144 5.454932 2.718630 26 C 5.885902 6.205611 3.946179 5.427959 3.833137 27 C 5.540787 5.540874 4.362405 5.849305 3.668754 28 H 2.147815 1.082645 6.095170 6.952668 6.469299 29 H 3.840980 3.366703 4.477168 5.715106 3.581619 30 H 2.132124 3.376728 2.181692 2.995619 3.698968 31 H 6.151460 6.456697 4.623850 6.143020 4.828080 32 H 6.868580 7.204445 4.452020 5.774048 4.097333 33 H 4.872515 4.738913 4.546917 6.097788 4.127723 34 H 4.499273 5.236759 2.542114 4.051998 3.642891 35 H 5.789726 6.539117 2.513612 3.701937 3.147323 36 H 3.376956 2.146160 6.022134 7.120124 5.621118 37 H 1.082590 2.146375 4.596485 5.214556 5.710119 38 H 6.509134 6.368306 5.398064 6.841283 4.495133 39 O 6.022001 6.888693 2.599770 1.646888 2.517916 40 H 6.710130 7.592280 3.485443 2.253694 3.390374 41 O 5.975857 7.197387 2.670749 1.640833 4.285554 42 H 6.364735 7.563726 2.808724 2.246002 4.435688 11 12 13 14 15 11 C 0.000000 12 C 2.609339 0.000000 13 C 5.388687 6.036594 0.000000 14 C 6.243751 7.214027 1.396844 0.000000 15 C 5.959969 6.016274 1.398234 2.397206 0.000000 16 C 7.417181 8.188158 2.424623 1.389168 2.771051 17 C 7.179123 7.152265 2.426658 2.775035 1.387379 18 C 7.829731 8.161650 2.802252 2.405194 2.402307 19 H 6.193702 7.528593 2.146661 1.083732 3.381341 20 H 5.671025 5.324022 2.152973 3.385062 1.085637 21 H 8.173952 9.126197 3.403438 2.146901 3.854066 22 H 7.783068 7.412115 3.405031 3.857845 2.145438 23 H 8.831035 9.082105 3.885205 3.387399 3.384211 24 H 2.890639 1.097960 6.340506 7.572103 6.373895 25 H 3.634911 1.089091 6.306409 7.535826 6.040561 26 C 1.528655 2.414899 6.814811 7.721970 7.242309 27 C 2.489385 1.517055 6.993597 8.022098 7.125800 28 H 6.689302 6.344202 6.302495 6.647550 5.867424 29 H 4.124899 2.437893 6.111598 7.162093 5.737715 30 H 3.674562 4.628639 2.958304 3.432829 3.437897 31 H 2.175418 3.380149 7.471713 8.246991 7.977172 32 H 2.154474 2.780966 7.326172 8.287999 7.777731 33 H 2.880585 2.158977 7.016860 7.952079 7.101167 34 H 1.090856 3.411320 5.257486 5.910058 5.935364 35 H 1.088490 3.297755 5.347072 6.171326 6.077653 36 H 6.030301 4.836740 6.946036 7.715994 6.386997 37 H 5.743795 6.243712 4.448357 4.489703 4.450242 38 H 3.433931 2.193998 8.022572 9.085804 8.100208 39 O 4.495002 4.820663 2.869859 4.068436 3.287367 40 H 5.439371 5.710389 3.064893 4.148483 3.410201 41 O 4.587869 6.145041 2.777187 3.080834 4.065490 42 H 4.220446 6.053233 3.652619 3.962053 4.909436 16 17 18 19 20 16 C 0.000000 17 C 2.403827 0.000000 18 C 1.388162 1.388941 0.000000 19 H 2.143817 3.858741 3.385234 0.000000 20 H 3.856629 2.138179 3.381362 4.283968 0.000000 21 H 1.083018 3.385466 2.145113 2.468293 4.939644 22 H 3.386065 1.082814 2.147087 4.941554 2.459202 23 H 2.146557 2.146169 1.082953 4.279710 4.274064 24 H 8.629659 7.596666 8.641078 7.840900 5.623543 25 H 8.380279 7.062176 8.171950 7.986283 5.242252 26 C 8.850705 8.434107 9.170681 7.709839 6.825698 27 C 9.013438 8.223602 9.104447 8.209011 6.564085 28 H 6.598756 5.812024 6.192112 7.247376 5.912819 29 H 7.787958 6.499011 7.492029 7.689301 5.121684 30 H 4.222366 4.227726 4.569517 3.694206 3.697854 31 H 9.353459 9.115673 9.749022 8.151085 7.653505 32 H 9.484311 9.040121 9.822593 8.240702 7.297513 33 H 8.835837 8.076658 8.892799 8.171369 6.619704 34 H 7.032231 7.053661 7.541704 5.780834 5.824579 35 H 7.448383 7.370344 7.975579 6.001293 5.828760 36 H 7.962635 6.680523 7.480309 8.345777 6.004521 37 H 4.547216 4.510490 4.558043 4.932239 4.859584 38 H 10.074838 9.193231 10.124085 9.279706 7.470118 39 O 5.218507 4.633186 5.449537 4.340877 2.938547 40 H 5.204340 4.634966 5.406327 4.442519 3.136873 41 O 4.458438 5.189449 5.348493 2.623753 4.416516 42 H 5.340494 6.078067 6.257338 3.407954 5.165416 21 22 23 24 25 21 H 0.000000 22 H 4.280968 0.000000 23 H 2.472154 2.473379 0.000000 24 H 9.585252 7.872834 9.602001 0.000000 25 H 9.359648 7.162903 9.023894 1.743886 0.000000 26 C 9.624735 8.930361 10.142455 2.645651 3.426147 27 C 9.866012 8.545853 10.011858 2.140733 2.220399 28 H 7.163522 5.820771 6.482766 7.387284 6.085638 29 H 8.699800 6.545347 8.222021 3.459866 1.914586 30 H 4.935846 4.940697 5.457143 5.328527 5.017285 31 H 10.049739 9.649231 10.696494 3.704355 4.311639 32 H 10.278387 9.535814 10.827781 2.564098 3.790432 33 H 9.647382 8.375075 9.738158 3.056658 2.575111 34 H 7.693817 7.725361 8.508220 3.886900 4.336510 35 H 8.179155 8.049515 9.019674 3.248700 4.343059 36 H 8.743477 6.554453 7.946701 5.879239 4.304371 37 H 5.021554 4.958579 5.037126 7.151250 6.334035 38 H 10.941655 9.455219 11.020417 2.508587 2.629574 39 O 6.149372 5.247514 6.495903 4.625623 5.217931 40 H 6.106003 5.225492 6.410730 5.461148 6.039735 41 O 5.034779 6.155985 6.394387 6.154975 6.818897 42 H 5.865941 7.027755 7.303263 5.993876 6.844963 26 27 28 29 30 26 C 0.000000 27 C 1.535953 0.000000 28 H 7.200810 6.504067 0.000000 29 H 4.111863 2.890012 4.256678 0.000000 30 H 4.930093 5.058091 4.270467 4.284792 0.000000 31 H 1.090097 2.189005 7.379932 4.697616 5.314395 32 H 1.091964 2.147462 8.218286 4.866570 5.768707 33 H 2.169367 1.094112 5.637091 2.432928 4.744341 34 H 2.198715 3.109907 6.220453 4.376794 3.145649 35 H 2.200405 3.359247 7.586121 5.066911 4.137787 36 H 6.117562 4.999620 2.478849 2.422755 4.925815 37 H 6.704437 6.504993 2.480356 4.923565 2.442801 38 H 2.178540 1.091045 7.275319 3.491274 6.141166 39 O 5.724528 5.995790 7.868067 5.924931 4.324489 40 H 6.663988 6.928608 8.528330 6.752560 5.052481 41 O 6.079122 6.832947 8.098278 7.116648 3.892713 42 H 5.656472 6.590557 8.498645 7.262088 4.234137 31 32 33 34 35 31 H 0.000000 32 H 1.756251 0.000000 33 H 2.443524 3.042001 0.000000 34 H 2.384074 3.008559 3.143665 0.000000 35 H 2.807442 2.350305 3.910174 1.743845 0.000000 36 H 6.427309 7.024190 4.177844 5.916323 7.028309 37 H 6.898832 7.687652 5.838391 5.084834 6.405338 38 H 2.628935 2.399565 1.760370 4.094387 4.180566 39 O 6.623405 5.829603 6.460911 4.932039 4.115680 40 H 7.565293 6.720591 7.403219 5.857176 5.003011 41 O 6.635620 6.332662 7.113479 4.504034 4.029766 42 H 6.147172 5.825935 6.937770 4.156031 3.508920 36 37 38 39 40 36 H 0.000000 37 H 4.278918 0.000000 38 H 5.529968 7.496135 0.000000 39 O 7.620011 6.471819 6.843929 0.000000 40 H 8.365201 7.081983 7.750982 0.959863 0.000000 41 O 8.488725 6.065340 7.813404 2.724412 3.017804 42 H 8.770333 6.507476 7.529268 3.157915 3.553925 41 42 41 O 0.000000 42 H 0.959706 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3793010 0.2113413 0.1555703 Leave Link 202 at Sun Mar 4 07:21:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.3787005807 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032019480 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.3754986327 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 389.700 Ang**2 GePol: Cavity volume = 489.641 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152567912 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.3602418416 Hartrees. Leave Link 301 at Sun Mar 4 07:21:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44658 LenP2D= 96533. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 07:21:36 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 07:21:36 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000016 -0.000009 0.000052 Rot= 1.000000 0.000060 -0.000048 0.000041 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46141940607 Leave Link 401 at Sun Mar 4 07:21:44 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1886 376. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 9.19D-15 for 1290 1262. E= -1479.00495134556 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00495134556 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 3.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=4.99D-04 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1479.00500170899 Delta-E= -0.000050363430 Rises=F Damp=F DIIS: error= 5.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00500170899 IErMin= 2 ErrMin= 5.80D-05 ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=9.40D-05 DE=-5.04D-05 OVMax= 4.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.12D+00 E= -1479.00500495519 Delta-E= -0.000003246197 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00500495519 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01-0.421D-01 0.105D+01 Coeff: -0.114D-01-0.421D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.99D-07 MaxDP=2.98D-05 DE=-3.25D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00500510224 Delta-E= -0.000000147047 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00500510224 IErMin= 4 ErrMin= 5.97D-06 ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.113D+00 0.530D+00 0.580D+00 Coeff: 0.290D-02-0.113D+00 0.530D+00 0.580D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=1.65D-05 DE=-1.47D-07 OVMax= 5.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.13D+00 1.20D+00 7.30D-01 E= -1479.00500514345 Delta-E= -0.000000041216 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00500514345 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.443D-01 0.931D-01 0.239D+00 0.709D+00 Coeff: 0.265D-02-0.443D-01 0.931D-01 0.239D+00 0.709D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=5.04D-06 DE=-4.12D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.93D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.75D-01 7.98D-01 E= -1479.00500514665 Delta-E= -0.000000003196 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00500514665 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-03-0.525D-02-0.113D-01 0.324D-01 0.226D+00 0.757D+00 Coeff: 0.622D-03-0.525D-02-0.113D-01 0.324D-01 0.226D+00 0.757D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.13D-06 DE=-3.20D-09 OVMax= 2.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.84D-01 8.63D-01 CP: 9.55D-01 E= -1479.00500514663 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.00500514665 IErMin= 7 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-04 0.405D-02-0.191D-01-0.184D-01 0.704D-02 0.345D+00 Coeff-Com: 0.681D+00 Coeff: -0.846D-04 0.405D-02-0.191D-01-0.184D-01 0.704D-02 0.345D+00 Coeff: 0.681D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=4.94D-07 DE= 1.50D-11 OVMax= 8.40D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00500515 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0036 KE= 1.473733882618D+03 PE=-7.576184925521D+03 EE= 2.575085795914D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 07:35:59 2018, MaxMem= 3087007744 cpu: 10205.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 07:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53155132D+02 Leave Link 801 at Sun Mar 4 07:36:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 07:36:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 07:36:00 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 07:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 07:36:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44658 LenP2D= 96533. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 07:36:22 2018, MaxMem= 3087007744 cpu: 260.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 07:36:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 07:41:08 2018, MaxMem= 3087007744 cpu: 3416.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.55454457D-01-1.53225947D-01 1.35757771D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000021710 -0.000029989 -0.000103463 2 6 -0.000023373 0.000017199 -0.000029070 3 6 -0.000088680 0.000183866 -0.000018749 4 6 0.000023227 -0.000137382 -0.000078064 5 6 -0.000106444 0.000189333 0.000004047 6 6 0.000014399 -0.000138225 -0.000061973 7 6 -0.000055124 0.000029663 -0.000050964 8 8 -0.000013068 -0.000017779 -0.000070236 9 14 -0.000016174 -0.000004626 0.000014022 10 1 -0.000000579 -0.000002262 -0.000006126 11 6 0.000007603 -0.000036001 0.000007095 12 6 -0.000003862 -0.000023420 -0.000023641 13 6 0.000038919 -0.000005590 0.000033611 14 6 -0.000021084 0.000079447 -0.000009022 15 6 0.000124776 -0.000084631 0.000065252 16 6 -0.000008148 0.000096675 0.000000588 17 6 0.000139568 -0.000069366 0.000076687 18 6 0.000076567 0.000018091 0.000030595 19 1 -0.000004442 0.000014959 -0.000001587 20 1 0.000011396 -0.000015207 0.000009112 21 1 -0.000001430 0.000015794 -0.000004056 22 1 0.000014781 -0.000014372 0.000007501 23 1 0.000007160 0.000002109 0.000002869 24 1 0.000001697 -0.000006946 -0.000002239 25 1 -0.000001037 -0.000000072 -0.000004760 26 6 0.000021700 -0.000062726 0.000073902 27 6 -0.000003386 -0.000022706 0.000063127 28 1 -0.000005452 0.000002559 -0.000002918 29 1 -0.000021760 0.000022531 0.000005554 30 1 0.000014831 -0.000018473 -0.000004921 31 1 0.000000379 -0.000002944 0.000011522 32 1 0.000004853 -0.000010250 0.000007672 33 1 -0.000003307 0.000003392 0.000004826 34 1 -0.000002300 -0.000000737 -0.000000117 35 1 0.000003909 -0.000004386 -0.000001093 36 1 -0.000023611 0.000024704 -0.000001299 37 1 0.000014470 -0.000018533 -0.000012022 38 1 0.000000100 -0.000003508 0.000008295 39 8 -0.000041559 0.000007900 0.000005262 40 1 0.000001367 -0.000000216 0.000006222 41 8 -0.000049630 0.000018567 0.000047190 42 1 -0.000005545 0.000003560 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189333 RMS 0.000046866 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 07:41:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 300 Point Number: 202 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441676 -0.270804 -1.195119 2 6 1.608220 -0.430442 0.635798 3 6 2.807809 -0.132837 1.287088 4 6 0.542367 -0.884951 1.417429 5 6 2.933839 -0.268884 2.662284 6 6 0.667877 -1.022345 2.792354 7 6 1.862769 -0.712107 3.422583 8 8 -0.329441 -0.520155 -1.145438 9 14 -1.662265 0.358868 -1.321682 10 1 1.122213 1.018730 -1.651201 11 6 1.522684 -1.896037 -2.090977 12 6 3.254438 0.007602 -1.659889 13 6 -2.380352 0.960620 0.284686 14 6 -3.491151 0.352301 0.873962 15 6 -1.771366 2.019852 0.964555 16 6 -3.977192 0.786213 2.100857 17 6 -2.252782 2.458616 2.189522 18 6 -3.358171 1.839962 2.759205 19 1 -3.982378 -0.466213 0.360928 20 1 -0.903904 2.508071 0.531243 21 1 -4.841066 0.305146 2.542701 22 1 -1.766944 3.280294 2.700691 23 1 -3.736469 2.180490 3.715091 24 1 3.190821 0.387998 -2.687881 25 1 3.771575 0.778731 -1.090636 26 6 2.957256 -2.240001 -2.491574 27 6 3.918270 -1.356317 -1.682434 28 1 1.959345 -0.815205 4.495972 29 1 3.668140 0.208750 0.734210 30 1 -0.396202 -1.130986 0.947934 31 1 3.163953 -3.300601 -2.347648 32 1 3.100529 -2.024278 -3.552386 33 1 4.022040 -1.748821 -0.666435 34 1 1.089058 -2.614953 -1.394490 35 1 0.839773 -1.840160 -2.936744 36 1 3.875944 -0.025550 3.136639 37 1 -0.179743 -1.369558 3.369402 38 1 4.912601 -1.349500 -2.131477 39 8 -1.239599 1.646133 -2.257920 40 1 -1.916610 2.304277 -2.430659 41 8 -2.856943 -0.532008 -2.008280 42 1 -2.595379 -1.176006 -2.670009 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 22.46701 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. Point Number203 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 07:41:08 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441415 -0.271153 -1.196351 2 6 0 1.607434 -0.429884 0.634626 3 6 0 2.805256 -0.127275 1.286814 4 6 0 0.542913 -0.889135 1.415302 5 6 0 2.930813 -0.263046 2.662088 6 6 0 0.668042 -1.026503 2.790251 7 6 0 1.861132 -0.711232 3.421436 8 8 0 -0.329699 -0.520584 -1.147016 9 14 0 -1.662503 0.358818 -1.321505 10 1 0 1.121990 1.018033 -1.653486 11 6 0 1.522891 -1.897101 -2.090772 12 6 0 3.254327 0.006898 -1.660597 13 6 0 -2.379137 0.960404 0.285584 14 6 0 -3.491885 0.354652 0.873813 15 6 0 -1.767584 2.017405 0.966638 16 6 0 -3.977420 0.788975 2.100769 17 6 0 -2.248429 2.456519 2.191700 18 6 0 -3.355885 1.840512 2.760261 19 1 0 -3.985064 -0.462121 0.359887 20 1 0 -0.898539 2.503581 0.534182 21 1 0 -4.842847 0.309927 2.541768 22 1 0 -1.760566 3.276401 2.703822 23 1 0 -3.733790 2.181350 3.716193 24 1 0 3.191250 0.385737 -2.689202 25 1 0 3.771194 0.778861 -1.092259 26 6 0 2.957887 -2.241890 -2.489285 27 6 0 3.918179 -1.357017 -1.680552 28 1 0 1.957364 -0.814245 4.494864 29 1 0 3.664486 0.218124 0.734569 30 1 0 -0.394304 -1.138814 0.944965 31 1 0 3.164272 -3.302284 -2.343392 32 1 0 3.102355 -2.027924 -3.550295 33 1 0 4.020999 -1.747868 -0.663812 34 1 0 1.088093 -2.615363 -1.394356 35 1 0 0.841066 -1.841562 -2.937444 36 1 0 3.871478 -0.015699 3.137228 37 1 0 -0.178433 -1.377618 3.366619 38 1 0 4.912925 -1.350884 -2.128679 39 8 0 -1.240437 1.646270 -2.257777 40 1 0 -1.917143 2.305231 -2.428597 41 8 0 -2.858071 -0.531559 -2.007211 42 1 0 -2.597368 -1.174966 -2.669854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845327 0.000000 3 C 2.836701 1.397032 0.000000 4 C 2.830183 1.397702 2.390635 0.000000 5 C 4.135930 2.426885 1.387651 2.765597 0.000000 6 C 4.130575 2.425930 2.763443 1.387448 2.391532 7 C 4.657659 2.812443 2.406031 2.407058 1.386253 8 O 1.789272 2.633431 3.988253 2.731805 5.020611 9 Si 3.169674 3.891142 5.196199 3.729793 6.111814 10 H 1.404638 2.750922 3.576378 3.659245 4.851513 11 C 1.857507 3.096395 4.023037 3.777421 5.219392 12 C 1.891953 2.858510 2.984443 4.197117 4.343171 13 C 4.278958 4.236447 5.391051 3.638053 5.944759 14 C 5.386526 5.164859 6.329045 4.256737 6.695560 15 C 4.495964 4.182129 5.060932 3.740009 5.490896 16 C 6.431068 5.901338 6.892513 4.870249 7.010386 17 C 5.703861 5.061964 5.747568 4.425808 5.868717 18 C 6.567191 5.857266 6.633468 4.945757 6.630020 19 H 5.648452 5.599335 6.861469 4.668920 7.291715 20 H 4.021104 3.859431 4.604992 3.790076 5.181326 21 H 7.335062 6.766878 7.762702 5.631437 7.795676 22 H 6.168401 5.418630 5.868531 4.931327 5.876943 23 H 7.545237 6.696512 7.347840 5.745621 7.176568 24 H 2.392077 3.771146 4.027515 5.048360 5.396763 25 H 2.557584 3.020770 2.722886 4.414960 3.985841 26 C 2.802708 3.855633 4.330568 4.786214 5.518442 27 C 2.747347 3.399878 3.399431 4.603874 4.585869 28 H 5.740302 3.895077 3.388573 3.389688 2.147205 29 H 2.984944 2.159019 1.078217 3.381366 2.117812 30 H 2.950921 2.146124 3.373019 1.077929 3.843420 31 H 3.670381 4.420748 4.836111 5.179053 5.860571 32 H 3.374318 4.722508 5.205608 5.701292 6.460489 33 H 3.019692 3.041105 2.812347 4.142128 3.801949 34 H 2.378941 3.027012 4.040780 3.342344 5.038229 35 H 2.420332 3.916610 4.963988 4.465692 6.181708 36 H 4.974974 3.400068 2.138529 3.848021 1.082492 37 H 4.966775 3.398721 3.845952 2.136959 3.377283 38 H 3.753190 4.405720 4.195841 5.645354 5.297510 39 O 3.463448 4.559252 5.663676 4.806259 6.726804 40 H 4.408639 5.411731 6.482470 5.570584 7.484236 41 O 4.383023 5.189449 6.564094 4.838197 7.442152 42 H 4.393160 5.399546 6.777996 5.160578 7.734467 6 7 8 9 10 6 C 0.000000 7 C 1.386094 0.000000 8 O 4.093106 5.070192 0.000000 9 Si 4.925149 6.004707 1.606287 0.000000 10 H 4.912535 5.412164 2.175145 2.880656 0.000000 11 C 5.031212 5.648463 2.493505 3.978402 2.974887 12 C 5.250413 5.318248 3.658858 4.941057 2.359938 13 C 4.416611 5.532433 2.906177 1.859625 4.002650 14 C 4.783860 6.023395 3.853467 2.857635 5.302373 15 C 4.303861 5.161306 3.602281 2.827994 4.026590 16 C 5.035044 6.171181 5.056572 4.154014 6.336472 17 C 4.582086 5.332484 4.867411 4.133554 5.311724 18 C 4.940918 5.845154 5.477170 4.660877 6.341057 19 H 5.279829 6.604026 3.954221 2.982500 5.685642 20 H 4.472753 5.127089 3.506505 2.937213 3.327954 21 H 5.676063 6.838123 5.887731 5.004184 7.326722 22 H 4.941720 5.434417 5.594053 4.972441 5.691703 23 H 5.524836 6.305320 6.522199 5.743714 7.332486 24 H 6.195596 6.349209 3.949283 5.042840 2.398821 25 H 5.287984 5.122710 4.302195 5.454728 2.718540 26 C 5.881672 6.203420 3.946240 5.429125 3.833560 27 C 5.537212 5.538842 4.362196 5.849532 3.668824 28 H 2.147815 1.082644 6.094892 6.950515 6.469721 29 H 3.841042 3.366755 4.476557 5.711746 3.578679 30 H 2.132199 3.376793 2.182377 2.998019 3.701768 31 H 6.145294 6.453291 4.623528 6.143751 4.828253 32 H 6.865220 7.202732 4.452732 5.776497 4.098486 33 H 4.867571 4.735915 4.546239 6.096957 4.127217 34 H 4.495760 5.235949 2.541537 4.051770 3.642783 35 H 5.787983 6.538619 2.514221 3.704158 3.147182 36 H 3.376998 2.146166 6.021590 7.116565 5.619539 37 H 1.082590 2.146370 4.596769 5.214995 5.712416 38 H 6.505393 6.366033 5.397978 6.841847 4.495416 39 O 6.022342 6.887018 2.599709 1.646899 2.518117 40 H 6.709695 7.589289 3.485349 2.253668 3.390281 41 O 5.974453 7.195372 2.670716 1.640838 4.285703 42 H 6.363780 7.562876 2.808838 2.245999 4.435750 11 12 13 14 15 11 C 0.000000 12 C 2.609239 0.000000 13 C 5.388713 6.035951 0.000000 14 C 6.245570 7.214953 1.396838 0.000000 15 C 5.958048 6.013659 1.398242 2.397201 0.000000 16 C 7.418723 8.188876 2.424622 1.389173 2.771041 17 C 7.177495 7.149906 2.426669 2.775041 1.387375 18 C 7.829734 8.160946 2.802259 2.405194 2.402307 19 H 6.196972 7.530678 2.146648 1.083727 3.381333 20 H 5.667425 5.319472 2.152990 3.385068 1.085645 21 H 8.176431 9.127756 3.403433 2.146898 3.854057 22 H 7.780382 7.408573 3.405048 3.857851 2.145444 23 H 8.831042 9.081404 3.885212 3.387398 3.384213 24 H 2.890136 1.097964 6.341041 7.573661 6.373189 25 H 3.634923 1.089077 6.305393 7.536425 6.037475 26 C 1.528694 2.414880 6.814574 7.723472 7.239825 27 C 2.489453 1.517024 6.992305 8.022696 7.121955 28 H 6.688194 6.343980 6.298623 6.646251 5.860193 29 H 4.128336 2.439194 6.105567 7.159027 5.727011 30 H 3.669651 4.627539 2.963286 3.439551 3.442105 31 H 2.175428 3.380089 7.470703 8.247910 7.973618 32 H 2.154537 2.781106 7.327403 8.290561 7.777125 33 H 2.880803 2.158835 7.014117 7.951623 7.095304 34 H 1.090845 3.411701 5.256424 5.911158 5.932261 35 H 1.088496 3.297115 5.348704 6.174423 6.077708 36 H 6.032206 4.837407 6.939368 7.712283 6.375264 37 H 5.739989 6.242886 4.449968 4.493751 4.451010 38 H 3.433965 2.193996 8.021526 9.086509 8.096639 39 O 4.496594 4.821522 2.869797 4.067450 3.288233 40 H 5.441283 5.711065 3.064111 4.146140 3.410693 41 O 4.589610 6.145851 2.777093 3.080161 4.065730 42 H 4.222955 6.054563 3.652676 3.962003 4.909566 16 17 18 19 20 16 C 0.000000 17 C 2.403826 0.000000 18 C 1.388152 1.388952 0.000000 19 H 2.143821 3.858743 3.385230 0.000000 20 H 3.856627 2.138173 3.381367 4.283970 0.000000 21 H 1.083020 3.385470 2.145107 2.468290 4.939644 22 H 3.386061 1.082815 2.147093 4.941556 2.459203 23 H 2.146546 2.146181 1.082953 4.279705 4.274070 24 H 8.631121 7.596147 8.641643 7.843168 5.621552 25 H 8.380725 7.059375 8.170941 7.988010 5.237020 26 C 8.851736 8.431631 9.169922 7.712972 6.821500 27 C 9.013555 8.219760 9.102584 8.211302 6.558204 28 H 6.597247 5.804409 6.187665 7.248067 5.903487 29 H 7.784029 6.488159 7.484730 7.688871 5.107315 30 H 4.229773 4.233031 4.576314 3.700512 3.700005 31 H 9.353755 9.111981 9.747209 8.153972 7.648198 32 H 9.486446 9.039448 9.823278 8.244560 7.295522 33 H 8.834772 8.070722 8.889273 8.173014 6.611495 34 H 7.033125 7.050969 7.540863 5.783662 5.819755 35 H 7.451250 7.370658 7.977212 6.005562 5.827407 36 H 7.957823 6.667769 7.471439 8.344948 5.989631 37 H 4.552890 4.512862 4.562919 4.936498 4.858493 38 H 10.074992 9.189504 10.122251 9.282083 7.464639 39 O 5.217562 4.633616 5.449180 4.339407 2.940563 40 H 5.201819 4.634628 5.404645 4.439614 3.139260 41 O 4.457831 5.189521 5.348209 2.622611 4.417071 42 H 5.340454 6.078170 6.257364 3.407811 5.165614 21 22 23 24 25 21 H 0.000000 22 H 4.280969 0.000000 23 H 2.472147 2.473387 0.000000 24 H 9.587258 7.871539 9.602577 0.000000 25 H 9.360970 7.158792 9.022913 1.743878 0.000000 26 C 9.626771 8.926573 10.141576 2.645533 3.426089 27 C 9.867233 8.540460 10.009872 2.140792 2.220286 28 H 7.163884 5.810699 6.478360 7.387370 6.086370 29 H 8.697650 6.531631 8.214549 3.460384 1.913926 30 H 4.943498 4.945137 5.464006 5.328004 5.017881 31 H 10.051210 9.644039 10.694488 3.704296 4.311546 32 H 10.281295 9.534036 10.828329 2.564204 3.790426 33 H 9.647696 8.367242 9.734472 3.056625 2.574942 34 H 7.695872 7.721581 8.507451 3.886707 4.337171 35 H 8.182758 8.048970 9.021309 3.247438 4.342462 36 H 8.740713 6.538018 7.937400 5.879723 4.304641 37 H 5.028414 4.960075 5.042719 7.151024 6.334946 38 H 10.942873 9.449885 11.018389 2.508825 2.629359 39 O 6.148073 5.248364 6.495494 4.627626 5.217977 40 H 6.102909 5.225841 6.408899 5.463337 6.039270 41 O 5.033949 6.156210 6.394069 6.156365 6.819201 42 H 5.865841 7.027895 7.303281 5.995354 6.845789 26 27 28 29 30 26 C 0.000000 27 C 1.535972 0.000000 28 H 7.198441 6.501935 0.000000 29 H 4.116331 2.894519 4.256743 0.000000 30 H 4.924230 5.053560 4.270535 4.284778 0.000000 31 H 1.090099 2.189017 7.376225 4.702906 5.306351 32 H 1.091968 2.147469 8.216361 4.870398 5.764070 33 H 2.169474 1.094119 5.634020 2.438790 4.738567 34 H 2.198746 3.110423 6.219532 4.381640 3.138490 35 H 2.200464 3.359046 7.585559 5.069289 4.134380 36 H 6.119495 5.001232 2.478847 2.422867 4.925880 37 H 6.698887 6.500507 2.480314 4.923627 2.442956 38 H 2.178555 1.091043 7.272870 3.495508 6.136688 39 O 5.726894 5.997020 7.866272 5.920474 4.327840 40 H 6.666777 6.929836 8.525095 6.746571 5.055829 41 O 6.081365 6.834154 8.096006 7.114994 3.892847 42 H 5.659664 6.592740 8.497581 7.262342 4.233405 31 32 33 34 35 31 H 0.000000 32 H 1.756258 0.000000 33 H 2.443599 3.042058 0.000000 34 H 2.383915 3.008389 3.144548 0.000000 35 H 2.807827 2.350265 3.910263 1.743820 0.000000 36 H 6.429539 7.025920 4.179793 5.919522 7.029851 37 H 6.890736 7.683109 5.832383 5.079664 6.402798 38 H 2.629039 2.399486 1.760387 4.094811 4.180299 39 O 6.625480 5.833537 6.460930 4.932450 4.118200 40 H 7.567844 6.725311 7.402946 5.857759 5.006250 41 O 6.637662 6.336158 7.113771 4.504447 4.032996 42 H 6.150493 5.830057 6.939395 4.157434 3.512660 36 37 38 39 40 36 H 0.000000 37 H 4.278928 0.000000 38 H 5.531465 7.491391 0.000000 39 O 7.615766 6.473452 6.845689 0.000000 40 H 8.359022 7.083150 7.752868 0.959865 0.000000 41 O 8.486353 6.064184 7.815013 2.724419 3.018326 42 H 8.769952 6.506252 7.531820 3.157600 3.554248 41 42 41 O 0.000000 42 H 0.959705 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3793641 0.2113999 0.1556293 Leave Link 202 at Sun Mar 4 07:41:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.4981300377 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032031719 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.4949268659 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 389.716 Ang**2 GePol: Cavity volume = 489.654 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152568688 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.4796699971 Hartrees. Leave Link 301 at Sun Mar 4 07:41:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44662 LenP2D= 96536. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 07:41:12 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 07:41:12 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 -0.000007 0.000052 Rot= 1.000000 0.000058 -0.000048 0.000042 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46144187032 Leave Link 401 at Sun Mar 4 07:41:21 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1808. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 1259 1113. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 6.87D-15 for 1288 1260. E= -1479.00496966374 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00496966374 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-05 BMatP= 3.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.86D-04 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1479.00501981495 Delta-E= -0.000050151206 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00501981495 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=9.30D-05 DE=-5.02D-05 OVMax= 4.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.12D+00 E= -1479.00502304022 Delta-E= -0.000003225273 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00502304022 IErMin= 3 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01-0.415D-01 0.105D+01 Coeff: -0.114D-01-0.415D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=2.73D-05 DE=-3.23D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.14D+00 1.11D+00 E= -1479.00502318558 Delta-E= -0.000000145360 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00502318558 IErMin= 4 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.113D+00 0.530D+00 0.580D+00 Coeff: 0.292D-02-0.113D+00 0.530D+00 0.580D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.62D-05 DE=-1.45D-07 OVMax= 5.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.14D+00 1.20D+00 7.30D-01 E= -1479.00502322627 Delta-E= -0.000000040684 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00502322627 IErMin= 5 ErrMin= 1.40D-06 ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.441D-01 0.923D-01 0.239D+00 0.711D+00 Coeff: 0.266D-02-0.441D-01 0.923D-01 0.239D+00 0.711D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.88D-08 MaxDP=5.26D-06 DE=-4.07D-08 OVMax= 1.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.90D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.75D-01 7.98D-01 E= -1479.00502322916 Delta-E= -0.000000002890 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00502322916 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-03-0.510D-02-0.117D-01 0.316D-01 0.225D+00 0.760D+00 Coeff: 0.616D-03-0.510D-02-0.117D-01 0.316D-01 0.225D+00 0.760D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.02D-06 DE=-2.89D-09 OVMax= 2.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.84D-01 8.63D-01 CP: 9.59D-01 E= -1479.00502322945 Delta-E= -0.000000000297 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00502322945 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.404D-02-0.191D-01-0.184D-01 0.710D-02 0.348D+00 Coeff-Com: 0.678D+00 Coeff: -0.855D-04 0.404D-02-0.191D-01-0.184D-01 0.710D-02 0.348D+00 Coeff: 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=4.35D-07 DE=-2.97D-10 OVMax= 8.34D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00502323 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0036 KE= 1.473733772965D+03 PE=-7.576424531932D+03 EE= 2.575206065740D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 07:55:31 2018, MaxMem= 3087007744 cpu: 10138.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 07:55:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53543389D+02 Leave Link 801 at Sun Mar 4 07:55:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 07:55:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 07:55:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 07:55:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 07:55:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44662 LenP2D= 96536. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 07:55:54 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 07:55:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 08:00:39 2018, MaxMem= 3087007744 cpu: 3415.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.55887911D-01-1.53069158D-01 1.36812795D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022645 -0.000030197 -0.000104430 2 6 -0.000024451 0.000017353 -0.000028187 3 6 -0.000091554 0.000181599 -0.000017191 4 6 0.000023742 -0.000133233 -0.000079505 5 6 -0.000107314 0.000187684 0.000004241 6 6 0.000015346 -0.000134290 -0.000058501 7 6 -0.000056557 0.000030588 -0.000050244 8 8 -0.000012176 -0.000018240 -0.000069661 9 14 -0.000017433 -0.000003873 0.000013456 10 1 -0.000000479 -0.000002237 -0.000006172 11 6 0.000006884 -0.000035170 0.000005257 12 6 -0.000002427 -0.000023682 -0.000024027 13 6 0.000038616 -0.000005338 0.000033054 14 6 -0.000019755 0.000077687 -0.000008004 15 6 0.000123242 -0.000084417 0.000064317 16 6 -0.000005080 0.000093824 0.000001713 17 6 0.000139287 -0.000070690 0.000074969 18 6 0.000077505 0.000015542 0.000030636 19 1 -0.000004388 0.000014851 -0.000001334 20 1 0.000011062 -0.000015123 0.000009001 21 1 -0.000001066 0.000015373 -0.000003881 22 1 0.000014415 -0.000014745 0.000007126 23 1 0.000007182 0.000001847 0.000002995 24 1 0.000001612 -0.000006972 -0.000002249 25 1 -0.000001347 -0.000000371 -0.000004693 26 6 0.000019806 -0.000063092 0.000075116 27 6 -0.000003115 -0.000022738 0.000062837 28 1 -0.000005633 0.000002703 -0.000003158 29 1 -0.000020842 0.000021951 0.000004746 30 1 0.000015294 -0.000018147 -0.000004756 31 1 0.000000097 -0.000002425 0.000011699 32 1 0.000004868 -0.000010619 0.000008276 33 1 -0.000003301 0.000003284 0.000004764 34 1 -0.000002340 -0.000000378 -0.000000660 35 1 0.000004346 -0.000004096 -0.000001048 36 1 -0.000024542 0.000023740 -0.000001716 37 1 0.000014148 -0.000017944 -0.000011972 38 1 0.000000211 -0.000003457 0.000008206 39 8 -0.000039021 0.000010287 0.000006339 40 1 0.000002276 -0.000000765 0.000006621 41 8 -0.000048577 0.000019470 0.000044421 42 1 -0.000005898 0.000004460 0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187684 RMS 0.000046445 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 08:00:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 300 Point Number: 203 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441415 -0.271153 -1.196351 2 6 1.607434 -0.429884 0.634626 3 6 2.805256 -0.127275 1.286814 4 6 0.542913 -0.889135 1.415302 5 6 2.930813 -0.263046 2.662088 6 6 0.668042 -1.026503 2.790251 7 6 1.861132 -0.711232 3.421436 8 8 -0.329699 -0.520584 -1.147016 9 14 -1.662503 0.358818 -1.321505 10 1 1.121990 1.018033 -1.653486 11 6 1.522891 -1.897101 -2.090772 12 6 3.254327 0.006898 -1.660597 13 6 -2.379137 0.960404 0.285584 14 6 -3.491885 0.354652 0.873813 15 6 -1.767584 2.017405 0.966638 16 6 -3.977420 0.788975 2.100769 17 6 -2.248429 2.456519 2.191700 18 6 -3.355885 1.840512 2.760261 19 1 -3.985064 -0.462121 0.359887 20 1 -0.898539 2.503581 0.534182 21 1 -4.842847 0.309927 2.541768 22 1 -1.760566 3.276401 2.703822 23 1 -3.733790 2.181350 3.716193 24 1 3.191250 0.385737 -2.689202 25 1 3.771194 0.778861 -1.092259 26 6 2.957887 -2.241890 -2.489285 27 6 3.918179 -1.357017 -1.680552 28 1 1.957364 -0.814245 4.494864 29 1 3.664486 0.218124 0.734569 30 1 -0.394304 -1.138814 0.944965 31 1 3.164272 -3.302284 -2.343392 32 1 3.102355 -2.027924 -3.550295 33 1 4.020999 -1.747868 -0.663812 34 1 1.088093 -2.615363 -1.394356 35 1 0.841066 -1.841562 -2.937444 36 1 3.871478 -0.015699 3.137228 37 1 -0.178433 -1.377618 3.366619 38 1 4.912925 -1.350884 -2.128679 39 8 -1.240437 1.646270 -2.257777 40 1 -1.917143 2.305231 -2.428597 41 8 -2.858071 -0.531559 -2.007211 42 1 -2.597368 -1.174966 -2.669854 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 22.57852 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. Point Number204 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 08:00:39 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441147 -0.271505 -1.197594 2 6 0 1.606625 -0.429313 0.633447 3 6 0 2.802659 -0.121722 1.286542 4 6 0 0.543445 -0.893261 1.413172 5 6 0 2.927731 -0.257203 2.661894 6 6 0 0.668184 -1.030589 2.788153 7 6 0 1.859451 -0.710309 3.420296 8 8 0 -0.329964 -0.521015 -1.148607 9 14 0 -1.662737 0.358779 -1.321339 10 1 0 1.121770 1.017330 -1.655794 11 6 0 1.523082 -1.898151 -2.090597 12 6 0 3.254219 0.006175 -1.661304 13 6 0 -2.377920 0.960175 0.286473 14 6 0 -3.492580 0.356968 0.873679 15 6 0 -1.763806 2.014937 0.968705 16 6 0 -3.977579 0.791674 2.100715 17 6 0 -2.244053 2.454377 2.193878 18 6 0 -3.353541 1.840997 2.761344 19 1 0 -3.987704 -0.458064 0.358867 20 1 0 -0.893204 2.499082 0.537086 21 1 0 -4.844528 0.314624 2.540891 22 1 0 -1.754171 3.272460 2.706950 23 1 0 -3.731029 2.182127 3.717337 24 1 0 3.191693 0.383451 -2.690522 25 1 0 3.770814 0.778970 -1.093876 26 6 0 2.958505 -2.243811 -2.486957 27 6 0 3.918081 -1.357735 -1.678652 28 1 0 1.955332 -0.813226 4.493763 29 1 0 3.660788 0.227449 0.734928 30 1 0 -0.392412 -1.146567 0.942003 31 1 0 3.164548 -3.303991 -2.339030 32 1 0 3.104209 -2.031669 -3.548167 33 1 0 4.019953 -1.746917 -0.661169 34 1 0 1.087037 -2.615755 -1.394302 35 1 0 0.842395 -1.842897 -2.938213 36 1 0 3.866942 -0.005870 3.137816 37 1 0 -0.177146 -1.385569 3.363835 38 1 0 4.913238 -1.352296 -2.125866 39 8 0 -1.241229 1.646438 -2.257602 40 1 0 -1.917605 2.306239 -2.426485 41 8 0 -2.859198 -0.531066 -2.006187 42 1 0 -2.599374 -1.173823 -2.669803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845264 0.000000 3 C 2.836737 1.397012 0.000000 4 C 2.829938 1.397701 2.390680 0.000000 5 C 4.135914 2.426837 1.387657 2.765627 0.000000 6 C 4.130358 2.425894 2.763487 1.387440 2.391573 7 C 4.657514 2.812367 2.406031 2.407049 1.386255 8 O 1.789270 2.633344 3.987820 2.732054 5.020168 9 Si 3.169647 3.889860 5.193427 3.729933 6.108844 10 H 1.404652 2.751089 3.574936 3.661062 4.850604 11 C 1.857457 3.095946 4.024684 3.774373 5.220337 12 C 1.891921 2.858339 2.984972 4.196389 4.343501 13 C 4.278406 4.234107 5.386003 3.638550 5.939239 14 C 5.387653 5.165060 6.326898 4.259534 6.692930 15 C 4.493594 4.176908 5.051627 3.738793 5.480879 16 C 6.432090 5.901442 6.889760 4.873539 7.007023 17 C 5.702036 5.057503 5.738367 4.425645 5.858248 18 C 6.566954 5.855382 6.627677 4.947751 6.623195 19 H 5.650645 5.601137 6.861686 4.672501 7.291606 20 H 4.016772 3.851484 4.592352 3.786751 5.168313 21 H 7.336861 6.768247 7.761653 5.635690 7.794206 22 H 6.165647 5.412716 5.856854 4.930125 5.863511 23 H 7.545082 6.694815 7.342041 5.747897 7.169615 24 H 2.392115 3.771180 4.027851 5.048120 5.397079 25 H 2.557656 3.021143 2.723042 4.415603 3.986257 26 C 2.802646 3.854466 4.332071 4.781998 5.518897 27 C 2.747092 3.398617 3.400627 4.600356 4.586098 28 H 5.740156 3.895000 3.388570 3.389671 2.147200 29 H 2.985030 2.158986 1.078232 3.381395 2.117890 30 H 2.950516 2.146114 3.373053 1.077958 3.843480 31 H 3.670008 4.418882 4.837620 5.173086 5.860737 32 H 3.374781 4.721885 5.207037 5.698102 6.461016 33 H 3.019079 3.039122 2.813653 4.137358 3.801966 34 H 2.378991 3.026924 4.043573 3.338322 5.040203 35 H 2.420233 3.916506 4.965242 4.463824 6.182576 36 H 4.975020 3.400030 2.138537 3.848050 1.082492 37 H 4.966552 3.398717 3.845997 2.136985 3.377306 38 H 3.753028 4.404475 4.196830 5.641861 5.297557 39 O 3.463707 4.558200 5.660422 4.807257 6.723505 40 H 4.408645 5.409864 6.477843 5.571045 7.479312 41 O 4.383396 5.188603 6.562488 4.837477 7.440063 42 H 4.394016 5.399646 6.778018 5.160108 7.734085 6 7 8 9 10 6 C 0.000000 7 C 1.386110 0.000000 8 O 4.093170 5.069935 0.000000 9 Si 4.924577 6.002655 1.606287 0.000000 10 H 4.914100 5.412541 2.175150 2.880803 0.000000 11 C 5.028490 5.647482 2.493517 3.979313 2.974918 12 C 5.249774 5.318025 3.658846 4.941291 2.360043 13 C 4.415913 5.528713 2.906458 1.859630 4.002936 14 C 4.785654 6.022340 3.855209 2.857698 5.303446 15 C 4.301186 5.154149 3.601383 2.827963 4.026135 16 C 5.037492 6.169940 5.058294 4.154076 6.337637 17 C 4.580315 5.325231 4.867125 4.133548 5.311671 18 C 4.941761 5.841118 5.478032 4.660912 6.341762 19 H 5.282661 6.604937 3.956704 2.982582 5.687035 20 H 4.468089 5.117636 3.504252 2.937146 3.326324 21 H 5.679853 6.838653 5.889990 5.004256 7.328211 22 H 4.938688 5.424904 5.593222 4.972425 5.691238 23 H 5.526120 6.301419 6.523161 5.743752 7.333277 24 H 6.195440 6.349273 3.949383 5.043883 2.399384 25 H 5.288758 5.123379 4.302247 5.454519 2.718456 26 C 5.877437 6.201225 3.946294 5.430287 3.833989 27 C 5.533642 5.536821 4.361987 5.849754 3.668898 28 H 2.147814 1.082643 6.094612 6.948341 6.470148 29 H 3.841103 3.366810 4.475936 5.708362 3.575763 30 H 2.132272 3.376854 2.183086 3.000419 3.704558 31 H 6.139071 6.449830 4.623167 6.144449 4.828413 32 H 6.861875 7.201034 4.453483 5.778994 4.099699 33 H 4.862644 4.732936 4.545570 6.096126 4.126719 34 H 4.492340 5.235237 2.540904 4.051473 3.642649 35 H 5.786316 6.538179 2.514853 3.706392 3.146990 36 H 3.377036 2.146171 6.021031 7.112974 5.617973 37 H 1.082591 2.146367 4.597057 5.215419 5.714699 38 H 6.501658 6.363779 5.397892 6.842404 4.495701 39 O 6.022622 6.885274 2.599640 1.646913 2.518276 40 H 6.709186 7.586208 3.485247 2.253643 3.390140 41 O 5.973076 7.193365 2.670688 1.640841 4.285839 42 H 6.362919 7.562094 2.808989 2.245999 4.435795 11 12 13 14 15 11 C 0.000000 12 C 2.609135 0.000000 13 C 5.388720 6.035307 0.000000 14 C 6.247348 7.215850 1.396831 0.000000 15 C 5.956107 6.011043 1.398249 2.397197 0.000000 16 C 7.420211 8.189548 2.424619 1.389176 2.771031 17 C 7.175830 7.147525 2.426676 2.775045 1.387370 18 C 7.829688 8.160201 2.802262 2.405194 2.402305 19 H 6.200200 7.532732 2.146636 1.083723 3.381325 20 H 5.663816 5.314942 2.153004 3.385072 1.085652 21 H 8.178846 9.129255 3.403424 2.146894 3.854048 22 H 7.777664 7.405014 3.405060 3.857855 2.145449 23 H 8.830994 9.080652 3.885215 3.387396 3.384213 24 H 2.889616 1.097969 6.341585 7.575206 6.372492 25 H 3.634932 1.089062 6.304373 7.536992 6.034390 26 C 1.528732 2.414868 6.814314 7.724923 7.237317 27 C 2.489532 1.516992 6.990997 8.023247 7.118093 28 H 6.687130 6.343767 6.294705 6.644856 5.852908 29 H 4.131774 2.440530 6.099507 7.155886 5.716291 30 H 3.664786 4.626439 2.968219 3.446205 3.446236 31 H 2.175435 3.380023 7.469627 8.248726 7.969992 32 H 2.154600 2.781288 7.328665 8.293126 7.776549 33 H 2.881060 2.158692 7.011359 7.951116 7.089422 34 H 1.090834 3.412109 5.255303 5.912167 5.929116 35 H 1.088503 3.296431 5.350349 6.177534 6.077760 36 H 6.034129 4.838092 6.932655 7.708472 6.363492 37 H 5.736231 6.242054 4.451525 4.497712 4.451694 38 H 3.434001 2.193994 8.020467 9.087169 8.093056 39 O 4.498157 4.822353 2.869728 4.066477 3.289062 40 H 5.443164 5.711703 3.063319 4.143826 3.411132 41 O 4.591342 6.146661 2.776998 3.079514 4.065956 42 H 4.225490 6.055907 3.652747 3.961995 4.909695 16 17 18 19 20 16 C 0.000000 17 C 2.403824 0.000000 18 C 1.388140 1.388962 0.000000 19 H 2.143824 3.858743 3.385224 0.000000 20 H 3.856624 2.138167 3.381370 4.283971 0.000000 21 H 1.083021 3.385474 2.145102 2.468284 4.939642 22 H 3.386054 1.082814 2.147097 4.941555 2.459205 23 H 2.146534 2.146193 1.082954 4.279697 4.274075 24 H 8.632558 7.595620 8.642185 7.845423 5.619584 25 H 8.381119 7.056553 8.169887 7.989700 5.231814 26 C 8.852693 8.429105 9.169092 7.716050 6.817296 27 C 9.013602 8.215874 9.100656 8.213545 6.552327 28 H 6.595590 5.796683 6.183066 7.248667 5.894136 29 H 7.779998 6.477260 7.477346 7.688353 5.092965 30 H 4.237076 4.238227 4.582993 3.706779 3.702095 31 H 9.353918 9.108185 9.745266 8.156755 7.642843 32 H 9.488564 9.038783 9.823951 8.248417 7.293579 33 H 8.833627 8.064735 8.885670 8.174606 6.603290 34 H 7.033922 7.048223 7.539945 5.786383 5.814910 35 H 7.454120 7.370962 7.978841 6.009854 5.826043 36 H 7.952872 6.654931 7.462441 8.344010 5.974745 37 H 4.558415 4.515096 4.567626 4.940693 4.857341 38 H 10.075080 9.185738 10.120355 9.284413 7.459169 39 O 5.216623 4.634015 5.448810 4.337967 2.942516 40 H 5.199322 4.634250 5.402956 4.436763 3.141550 41 O 4.457249 5.189588 5.347936 2.621514 4.417598 42 H 5.340457 6.078280 6.257418 3.407729 5.165790 21 22 23 24 25 21 H 0.000000 22 H 4.280967 0.000000 23 H 2.472139 2.473394 0.000000 24 H 9.589227 7.870238 9.603123 0.000000 25 H 9.362226 7.154665 9.021877 1.743873 0.000000 26 C 9.628716 8.922737 10.140614 2.645434 3.426036 27 C 9.868366 8.535025 10.007807 2.140852 2.220170 28 H 7.164067 5.800513 6.473769 7.387460 6.087099 29 H 8.695373 6.517879 8.206978 3.460938 1.913323 30 H 4.951047 4.949467 5.470745 5.327476 5.018460 31 H 10.052528 9.638746 10.692336 3.704256 4.311443 32 H 10.284170 9.532268 10.828855 2.564373 3.790461 33 H 9.647910 8.359359 9.730695 3.056592 2.574764 34 H 7.697814 7.717760 8.506603 3.886515 4.337865 35 H 8.186365 8.048409 9.022935 3.246102 4.341820 36 H 8.737778 6.521504 7.927948 5.880226 4.304932 37 H 5.035112 4.961425 5.048119 7.150786 6.335835 38 H 10.944006 9.444513 11.016285 2.509058 2.629151 39 O 6.146790 5.249174 6.495072 4.629618 5.217982 40 H 6.099856 5.226131 6.407063 5.465506 6.038750 41 O 5.033155 6.156424 6.393765 6.157754 6.819499 42 H 5.865793 7.028035 7.303328 5.996831 6.846622 26 27 28 29 30 26 C 0.000000 27 C 1.535993 0.000000 28 H 7.196067 6.499814 0.000000 29 H 4.120785 2.899030 4.256809 0.000000 30 H 4.918369 5.049036 4.270599 4.284767 0.000000 31 H 1.090100 2.189024 7.372461 4.708136 5.298266 32 H 1.091971 2.147478 8.214448 4.874248 5.759461 33 H 2.169580 1.094126 5.630965 2.444629 4.732816 34 H 2.198779 3.110993 6.218711 4.386528 3.131390 35 H 2.200520 3.358827 7.585059 5.071650 4.131065 36 H 6.121414 5.002851 2.478844 2.422975 4.925940 37 H 6.693329 6.496024 2.480277 4.923689 2.443099 38 H 2.178570 1.091040 7.270440 3.499767 6.132215 39 O 5.729260 5.998226 7.864406 5.915956 4.331148 40 H 6.669562 6.931030 8.521768 6.740502 5.059130 41 O 6.083610 6.835362 8.093742 7.113317 3.893032 42 H 5.662890 6.594954 8.496591 7.262601 4.232797 31 32 33 34 35 31 H 0.000000 32 H 1.756262 0.000000 33 H 2.443648 3.042109 0.000000 34 H 2.383743 3.008201 3.145530 0.000000 35 H 2.808240 2.350209 3.910373 1.743794 0.000000 36 H 6.431703 7.027659 4.181740 5.922793 7.031407 37 H 6.882582 7.678575 5.826394 5.074583 6.400345 38 H 2.629158 2.399390 1.760403 4.095282 4.179996 39 O 6.627538 5.837539 6.460921 4.932789 4.120701 40 H 7.570377 6.730099 7.402635 5.858268 5.009470 41 O 6.639685 6.339695 7.114077 4.504787 4.036256 42 H 6.153846 5.834233 6.941076 4.158810 3.516457 36 37 38 39 40 36 H 0.000000 37 H 4.278937 0.000000 38 H 5.532987 7.486650 0.000000 39 O 7.611444 6.475021 6.847426 0.000000 40 H 8.352741 7.084240 7.754719 0.959866 0.000000 41 O 8.483959 6.063062 7.816618 2.724437 3.018866 42 H 8.769595 6.505138 7.534392 3.157267 3.554553 41 42 41 O 0.000000 42 H 0.959704 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3794271 0.2114615 0.1556897 Leave Link 202 at Sun Mar 4 08:00:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.6221190819 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032044052 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.6189146767 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.95% GePol: Cavity surface area = 389.729 Ang**2 GePol: Cavity volume = 489.667 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152566730 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.6036580038 Hartrees. Leave Link 301 at Sun Mar 4 08:00:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44669 LenP2D= 96549. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 08:00:43 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 08:00:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 -0.000008 0.000052 Rot= 1.000000 0.000057 -0.000047 0.000042 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46146475068 Leave Link 401 at Sun Mar 4 08:00:52 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2453. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2546 650. Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-14 for 2213 2173. E= -1479.00498796903 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00498796903 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=4.85D-04 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00503775013 Delta-E= -0.000049781107 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00503775013 IErMin= 2 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=9.26D-05 DE=-4.98D-05 OVMax= 4.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.12D+00 E= -1479.00504094723 Delta-E= -0.000003197096 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00504094723 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01-0.441D-01 0.106D+01 Coeff: -0.111D-01-0.441D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=2.63D-05 DE=-3.20D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.14D+00 1.12D+00 E= -1479.00504109134 Delta-E= -0.000000144113 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00504109134 IErMin= 4 ErrMin= 5.89D-06 ErrMax= 5.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.112D+00 0.528D+00 0.582D+00 Coeff: 0.295D-02-0.112D+00 0.528D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=1.54D-05 DE=-1.44D-07 OVMax= 5.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.14D+00 1.20D+00 7.33D-01 E= -1479.00504113058 Delta-E= -0.000000039237 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00504113058 IErMin= 5 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.439D-01 0.919D-01 0.241D+00 0.708D+00 Coeff: 0.266D-02-0.439D-01 0.919D-01 0.241D+00 0.708D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=5.10D-06 DE=-3.92D-08 OVMax= 1.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.78D-01 8.00D-01 E= -1479.00504113362 Delta-E= -0.000000003043 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00504113362 IErMin= 6 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03-0.483D-02-0.123D-01 0.310D-01 0.221D+00 0.764D+00 Coeff: 0.601D-03-0.483D-02-0.123D-01 0.310D-01 0.221D+00 0.764D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.90D-06 DE=-3.04D-09 OVMax= 3.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.87D-01 8.64D-01 CP: 9.64D-01 E= -1479.00504113373 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00504113373 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.873D-04 0.404D-02-0.191D-01-0.186D-01 0.699D-02 0.349D+00 Coeff-Com: 0.678D+00 Coeff: -0.873D-04 0.404D-02-0.191D-01-0.186D-01 0.699D-02 0.349D+00 Coeff: 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=4.05D-07 DE=-1.06D-10 OVMax= 8.95D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00504113 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0036 KE= 1.473733682234D+03 PE=-7.576673300077D+03 EE= 2.575330918705D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 08:15:09 2018, MaxMem= 3087007744 cpu: 10229.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 08:15:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53912414D+02 Leave Link 801 at Sun Mar 4 08:15:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 08:15:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 08:15:10 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 08:15:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 08:15:11 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44669 LenP2D= 96549. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 08:15:33 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 08:15:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 08:20:18 2018, MaxMem= 3087007744 cpu: 3416.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.56275575D-01-1.52872184D-01 1.37836029D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022694 -0.000030184 -0.000104070 2 6 -0.000024622 0.000017469 -0.000027433 3 6 -0.000092821 0.000179452 -0.000017508 4 6 0.000023200 -0.000130100 -0.000078815 5 6 -0.000108369 0.000185794 0.000004781 6 6 0.000014741 -0.000130531 -0.000057761 7 6 -0.000057395 0.000031820 -0.000050287 8 8 -0.000012315 -0.000018152 -0.000069665 9 14 -0.000016684 -0.000002552 0.000012231 10 1 -0.000000479 -0.000002220 -0.000006165 11 6 0.000006358 -0.000034742 0.000004392 12 6 -0.000002309 -0.000024022 -0.000023560 13 6 0.000038473 -0.000005508 0.000032493 14 6 -0.000018376 0.000075682 -0.000007462 15 6 0.000121771 -0.000084156 0.000063152 16 6 -0.000002864 0.000090929 0.000002619 17 6 0.000138603 -0.000071299 0.000074317 18 6 0.000078515 0.000013055 0.000031388 19 1 -0.000004183 0.000014601 -0.000001222 20 1 0.000010943 -0.000014909 0.000008781 21 1 -0.000000944 0.000014891 -0.000003616 22 1 0.000014295 -0.000014707 0.000007036 23 1 0.000007239 0.000001583 0.000003147 24 1 0.000001639 -0.000006973 -0.000002143 25 1 -0.000001269 -0.000000526 -0.000004657 26 6 0.000019175 -0.000063390 0.000075166 27 6 -0.000003470 -0.000023139 0.000062803 28 1 -0.000005704 0.000002848 -0.000003105 29 1 -0.000020899 0.000021754 0.000004740 30 1 0.000015573 -0.000017981 -0.000004651 31 1 -0.000000086 -0.000002340 0.000011739 32 1 0.000004823 -0.000010744 0.000008530 33 1 -0.000003204 0.000003046 0.000004694 34 1 -0.000002485 -0.000000251 -0.000000799 35 1 0.000004520 -0.000003944 -0.000000945 36 1 -0.000024746 0.000023474 -0.000001727 37 1 0.000014278 -0.000017307 -0.000011991 38 1 0.000000090 -0.000003481 0.000008219 39 8 -0.000036921 0.000011636 0.000007469 40 1 0.000002501 -0.000000770 0.000006698 41 8 -0.000047942 0.000020996 0.000041597 42 1 -0.000005956 0.000004897 0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185794 RMS 0.000046010 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 08:20:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 300 Point Number: 204 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441147 -0.271505 -1.197594 2 6 1.606625 -0.429313 0.633447 3 6 2.802659 -0.121722 1.286542 4 6 0.543445 -0.893261 1.413172 5 6 2.927731 -0.257203 2.661894 6 6 0.668184 -1.030589 2.788153 7 6 1.859451 -0.710309 3.420296 8 8 -0.329964 -0.521015 -1.148607 9 14 -1.662737 0.358779 -1.321339 10 1 1.121770 1.017330 -1.655794 11 6 1.523082 -1.898151 -2.090597 12 6 3.254219 0.006175 -1.661304 13 6 -2.377920 0.960175 0.286473 14 6 -3.492580 0.356968 0.873679 15 6 -1.763806 2.014937 0.968705 16 6 -3.977579 0.791674 2.100715 17 6 -2.244053 2.454377 2.193878 18 6 -3.353541 1.840997 2.761344 19 1 -3.987704 -0.458064 0.358867 20 1 -0.893204 2.499082 0.537086 21 1 -4.844528 0.314624 2.540891 22 1 -1.754171 3.272460 2.706950 23 1 -3.731029 2.182127 3.717337 24 1 3.191693 0.383451 -2.690522 25 1 3.770814 0.778970 -1.093876 26 6 2.958505 -2.243811 -2.486957 27 6 3.918081 -1.357735 -1.678652 28 1 1.955332 -0.813226 4.493763 29 1 3.660788 0.227449 0.734928 30 1 -0.392412 -1.146567 0.942003 31 1 3.164548 -3.303991 -2.339030 32 1 3.104209 -2.031669 -3.548167 33 1 4.019953 -1.746917 -0.661169 34 1 1.087037 -2.615755 -1.394302 35 1 0.842395 -1.842897 -2.938213 36 1 3.866942 -0.005870 3.137816 37 1 -0.177146 -1.385569 3.363835 38 1 4.913238 -1.352296 -2.125866 39 8 -1.241229 1.646438 -2.257602 40 1 -1.917605 2.306239 -2.426485 41 8 -2.859198 -0.531066 -2.006187 42 1 -2.599374 -1.173823 -2.669803 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 22.69002 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. Point Number205 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 08:20:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440875 -0.271862 -1.198843 2 6 0 1.605796 -0.428733 0.632266 3 6 0 2.800019 -0.116171 1.286269 4 6 0 0.543966 -0.897343 1.411041 5 6 0 2.924597 -0.251349 2.661702 6 6 0 0.668304 -1.034610 2.786055 7 6 0 1.857727 -0.709339 3.419158 8 8 0 -0.330234 -0.521446 -1.150211 9 14 0 -1.662963 0.358757 -1.321188 10 1 0 1.121558 1.016619 -1.658119 11 6 0 1.523259 -1.899198 -2.090434 12 6 0 3.254115 0.005431 -1.662000 13 6 0 -2.376698 0.959936 0.287353 14 6 0 -3.493234 0.359245 0.873557 15 6 0 -1.760038 2.012458 0.970758 16 6 0 -3.977673 0.794306 2.100692 17 6 0 -2.239666 2.452195 2.196062 18 6 0 -3.351145 1.841414 2.762456 19 1 0 -3.990289 -0.454047 0.357864 20 1 0 -0.887906 2.494592 0.539958 21 1 0 -4.846115 0.319230 2.540064 22 1 0 -1.747775 3.268477 2.710081 23 1 0 -3.728199 2.182809 3.718525 24 1 0 3.192154 0.381142 -2.691828 25 1 0 3.770444 0.779047 -1.095479 26 6 0 2.959109 -2.245755 -2.484609 27 6 0 3.917972 -1.358477 -1.676737 28 1 0 1.953248 -0.812144 4.492667 29 1 0 3.657039 0.236758 0.735290 30 1 0 -0.390519 -1.154267 0.939043 31 1 0 3.164788 -3.305718 -2.334624 32 1 0 3.106068 -2.035463 -3.546017 33 1 0 4.018895 -1.745991 -0.658515 34 1 0 1.085935 -2.616140 -1.394278 35 1 0 0.843733 -1.844207 -2.939006 36 1 0 3.862336 0.003960 3.138410 37 1 0 -0.175875 -1.393420 3.361052 38 1 0 4.913542 -1.353740 -2.123035 39 8 0 -1.241983 1.646641 -2.257401 40 1 0 -1.918014 2.307286 -2.424355 41 8 0 -2.860319 -0.530524 -2.005212 42 1 0 -2.601381 -1.172601 -2.669830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845201 0.000000 3 C 2.836775 1.396992 0.000000 4 C 2.829693 1.397701 2.390727 0.000000 5 C 4.135898 2.426791 1.387663 2.765659 0.000000 6 C 4.130141 2.425857 2.763530 1.387432 2.391615 7 C 4.657369 2.812290 2.406029 2.407042 1.386257 8 O 1.789270 2.633255 3.987377 2.732313 5.019718 9 Si 3.169616 3.888561 5.190627 3.730067 6.105846 10 H 1.404664 2.751254 3.573496 3.662869 4.849696 11 C 1.857403 3.095509 4.026341 3.771346 5.221298 12 C 1.891889 2.858166 2.985512 4.195651 4.343837 13 C 4.277846 4.231740 5.380915 3.639016 5.933673 14 C 5.388745 5.165195 6.324665 4.262263 6.690205 15 C 4.491228 4.171670 5.042294 3.737543 5.470824 16 C 6.433064 5.901460 6.886899 4.876732 7.003532 17 C 5.700197 5.052997 5.729106 4.425412 5.847699 18 C 6.566679 5.853421 6.621789 4.949646 6.616248 19 H 5.652793 5.602865 6.861806 4.676019 7.291392 20 H 4.012470 3.843553 4.579722 3.783419 5.155304 21 H 7.338600 6.769512 7.760473 5.639833 7.792581 22 H 6.162887 5.406766 5.845128 4.928858 5.850007 23 H 7.544882 6.693030 7.336131 5.750063 7.162521 24 H 2.392153 3.771211 4.028195 5.047867 5.397399 25 H 2.557730 3.021513 2.723209 4.416230 3.986676 26 C 2.802586 3.853302 4.333585 4.777784 5.519363 27 C 2.746839 3.397363 3.401844 4.596839 4.586347 28 H 5.740010 3.894923 3.388567 3.389654 2.147194 29 H 2.985120 2.158956 1.078248 3.381427 2.117966 30 H 2.950118 2.146108 3.373091 1.077986 3.843541 31 H 3.669626 4.417005 4.839125 5.167106 5.860899 32 H 3.375261 4.721276 5.208487 5.694919 6.461561 33 H 3.018475 3.037158 2.814988 4.132601 3.802011 34 H 2.379037 3.026860 4.046389 3.334338 5.042211 35 H 2.420128 3.916413 4.966499 4.461986 6.183456 36 H 4.975069 3.399993 2.138545 3.848082 1.082491 37 H 4.966328 3.398713 3.846042 2.137010 3.377328 38 H 3.752866 4.403238 4.197845 5.638366 5.297629 39 O 3.463947 4.557104 5.657110 4.808215 6.720144 40 H 4.408630 5.407954 6.473153 5.571468 7.474321 41 O 4.383767 5.187758 6.560866 4.836786 7.437962 42 H 4.394880 5.399769 6.778044 5.159697 7.733716 6 7 8 9 10 6 C 0.000000 7 C 1.386127 0.000000 8 O 4.093240 5.069676 0.000000 9 Si 4.923995 6.000581 1.606287 0.000000 10 H 4.915655 5.412913 2.175159 2.880948 0.000000 11 C 5.025794 5.646525 2.493523 3.980215 2.974938 12 C 5.249124 5.317797 3.658837 4.941523 2.360152 13 C 4.415174 5.524946 2.906733 1.859634 4.003232 14 C 4.787367 6.021191 3.856919 2.857761 5.304510 15 C 4.298462 5.146947 3.600489 2.827927 4.025703 16 C 5.039818 6.168565 5.059979 4.154137 6.338789 17 C 4.578449 5.317883 4.866829 4.133537 5.311630 18 C 4.942473 5.836946 5.478866 4.660942 6.342463 19 H 5.285419 6.605753 3.959145 2.982668 5.688411 20 H 4.463408 5.108176 3.502021 2.937069 3.324739 21 H 5.683503 6.839024 5.892202 5.004327 7.329680 22 H 4.935562 5.415298 5.592387 4.972404 5.690791 23 H 5.527254 6.297357 6.524091 5.743786 7.334061 24 H 6.195271 6.349331 3.949490 5.044930 2.399949 25 H 5.289512 5.124035 4.302307 5.454311 2.718383 26 C 5.873207 6.199039 3.946345 5.431444 3.834419 27 C 5.530076 5.534811 4.361778 5.849970 3.668973 28 H 2.147812 1.082642 6.094331 6.946143 6.470568 29 H 3.841165 3.366863 4.475303 5.704946 3.572850 30 H 2.132341 3.376913 2.183822 3.002832 3.707340 31 H 6.132839 6.446364 4.622789 6.145129 4.828566 32 H 6.858537 7.199349 4.454246 5.781506 4.100932 33 H 4.857734 4.729981 4.544909 6.095294 4.126231 34 H 4.488968 5.234570 2.540245 4.051147 3.642502 35 H 5.784682 6.537765 2.515489 3.708627 3.146774 36 H 3.377073 2.146177 6.020463 7.109348 5.616408 37 H 1.082592 2.146365 4.597354 5.215835 5.716967 38 H 6.497926 6.361537 5.397804 6.842954 4.495986 39 O 6.022853 6.883471 2.599569 1.646927 2.518410 40 H 6.708628 7.583066 3.485142 2.253618 3.389975 41 O 5.971727 7.191364 2.670663 1.640844 4.285962 42 H 6.362119 7.561351 2.809154 2.246000 4.435822 11 12 13 14 15 11 C 0.000000 12 C 2.609029 0.000000 13 C 5.388709 6.034659 0.000000 14 C 6.249081 7.216714 1.396824 0.000000 15 C 5.954158 6.008436 1.398255 2.397193 0.000000 16 C 7.421642 8.190174 2.424614 1.389180 2.771020 17 C 7.174140 7.145133 2.426682 2.775049 1.387365 18 C 7.829594 8.159418 2.802264 2.405193 2.402303 19 H 6.203373 7.534743 2.146623 1.083718 3.381317 20 H 5.660218 5.310450 2.153017 3.385075 1.085659 21 H 8.181189 9.130692 3.403414 2.146889 3.854039 22 H 7.774926 7.401450 3.405072 3.857859 2.145455 23 H 8.830889 9.079854 3.885218 3.387394 3.384214 24 H 2.889089 1.097973 6.342132 7.576732 6.371808 25 H 3.634938 1.089047 6.303357 7.537530 6.031324 26 C 1.528771 2.414861 6.814035 7.726321 7.234797 27 C 2.489613 1.516960 6.989675 8.023749 7.114227 28 H 6.686090 6.343549 6.290737 6.643363 5.845572 29 H 4.135220 2.441897 6.093408 7.152659 5.705548 30 H 3.659945 4.625330 2.973123 3.452803 3.450324 31 H 2.175441 3.379957 7.468509 8.249463 7.966333 32 H 2.154663 2.781490 7.329929 8.295665 7.775983 33 H 2.881329 2.158552 7.008588 7.950556 7.083540 34 H 1.090821 3.412523 5.254144 5.913102 5.925950 35 H 1.088510 3.295732 5.351989 6.180625 6.077808 36 H 6.036067 4.838788 6.925891 7.704557 6.351682 37 H 5.732502 6.241208 4.453036 4.501593 4.452312 38 H 3.434036 2.193991 8.019393 9.087781 8.089469 39 O 4.499713 4.823170 2.869655 4.065516 3.289866 40 H 5.445032 5.712324 3.062532 4.141546 3.411550 41 O 4.593070 6.147467 2.776907 3.078892 4.066175 42 H 4.228037 6.057253 3.652824 3.962012 4.909821 16 17 18 19 20 16 C 0.000000 17 C 2.403823 0.000000 18 C 1.388130 1.388971 0.000000 19 H 2.143827 3.858743 3.385219 0.000000 20 H 3.856621 2.138161 3.381373 4.283971 0.000000 21 H 1.083021 3.385477 2.145097 2.468277 4.939640 22 H 3.386048 1.082814 2.147101 4.941555 2.459209 23 H 2.146523 2.146205 1.082954 4.279689 4.274081 24 H 8.633967 7.595091 8.642706 7.847652 5.617651 25 H 8.381472 7.053729 8.168802 7.991352 5.226660 26 C 8.853582 8.426546 9.168203 7.719067 6.813106 27 C 9.013582 8.211961 9.098670 8.215728 6.546475 28 H 6.593789 5.788854 6.178315 7.249169 5.884774 29 H 7.775861 6.466308 7.469870 7.687736 5.078631 30 H 4.244296 4.243349 4.589580 3.713007 3.704164 31 H 9.353982 9.104329 9.743232 8.159451 7.637482 32 H 9.490644 9.038109 9.824592 8.252239 7.291667 33 H 8.832408 8.058719 8.882004 8.176134 6.595117 34 H 7.034635 7.045437 7.538959 5.789015 5.810068 35 H 7.456962 7.371252 7.980443 6.014122 5.824684 36 H 7.947783 6.642011 7.453314 8.342957 5.959865 37 H 4.563805 4.517210 4.572177 4.944827 4.856150 38 H 10.075102 9.181945 10.118402 9.286684 7.453722 39 O 5.215694 4.634396 5.448437 4.336553 2.944420 40 H 5.196860 4.633866 5.401288 4.433963 3.143781 41 O 4.456692 5.189656 5.347678 2.620459 4.418103 42 H 5.340485 6.078395 6.257488 3.407684 5.165950 21 22 23 24 25 21 H 0.000000 22 H 4.280966 0.000000 23 H 2.472132 2.473401 0.000000 24 H 9.591157 7.868941 9.603642 0.000000 25 H 9.363423 7.150545 9.020801 1.743869 0.000000 26 C 9.630576 8.918874 10.139583 2.645343 3.425985 27 C 9.869414 8.529570 10.005673 2.140910 2.220053 28 H 7.164077 5.790220 6.468994 7.387543 6.087813 29 H 8.692964 6.504086 8.199302 3.461518 1.912761 30 H 4.958508 4.953724 5.477382 5.326936 5.019023 31 H 10.053725 9.633398 10.690080 3.704224 4.311334 32 H 10.286990 9.530495 10.829340 2.564571 3.790514 33 H 9.648027 8.351456 9.726840 3.056559 2.574584 34 H 7.699653 7.713909 8.505678 3.886321 4.338567 35 H 8.189935 8.047835 9.024531 3.244743 4.341163 36 H 8.734674 6.504913 7.918343 5.880739 4.305232 37 H 5.041659 4.962652 5.053336 7.150529 6.336697 38 H 10.945054 9.439123 11.014113 2.509286 2.628939 39 O 6.145524 5.249958 6.494648 4.631607 5.217970 40 H 6.096851 5.226404 6.405251 5.467668 6.038210 41 O 5.032394 6.156634 6.393478 6.159141 6.819796 42 H 5.865780 7.028175 7.303395 5.998304 6.847457 26 27 28 29 30 26 C 0.000000 27 C 1.536014 0.000000 28 H 7.193704 6.497704 0.000000 29 H 4.125255 2.903573 4.256874 0.000000 30 H 4.912509 5.044511 4.270660 4.284762 0.000000 31 H 1.090101 2.189029 7.368694 4.713366 5.290164 32 H 1.091974 2.147488 8.212548 4.878129 5.754858 33 H 2.169684 1.094133 5.627934 2.450495 4.727077 34 H 2.198815 3.111580 6.217938 4.391431 3.124320 35 H 2.200575 3.358602 7.584586 5.074008 4.127791 36 H 6.123347 5.004494 2.478842 2.423082 4.926001 37 H 6.687777 6.491543 2.480242 4.923752 2.443235 38 H 2.178585 1.091037 7.268024 3.504070 6.127737 39 O 5.731627 5.999420 7.862477 5.911378 4.334435 40 H 6.672342 6.932207 8.518375 6.734364 5.062414 41 O 6.085851 6.836566 8.091487 7.111612 3.893277 42 H 5.666129 6.597177 8.495642 7.262847 4.232281 31 32 33 34 35 31 H 0.000000 32 H 1.756266 0.000000 33 H 2.443683 3.042156 0.000000 34 H 2.383568 3.008007 3.146547 0.000000 35 H 2.808663 2.350149 3.910490 1.743768 0.000000 36 H 6.433867 7.029420 4.183716 5.926094 7.032970 37 H 6.874420 7.674046 5.820423 5.069554 6.397933 38 H 2.629283 2.399288 1.760418 4.095767 4.179678 39 O 6.629589 5.841572 6.460899 4.933101 4.123205 40 H 7.572895 6.734909 7.402306 5.858745 5.012685 41 O 6.641696 6.343241 7.114389 4.505104 4.039522 42 H 6.157211 5.838425 6.942781 4.160185 3.520273 36 37 38 39 40 36 H 0.000000 37 H 4.278948 0.000000 38 H 5.534544 7.481908 0.000000 39 O 7.607053 6.476541 6.849147 0.000000 40 H 8.346383 7.085281 7.756549 0.959866 0.000000 41 O 8.481546 6.061981 7.818215 2.724457 3.019402 42 H 8.769241 6.504105 7.536966 3.156927 3.554837 41 42 41 O 0.000000 42 H 0.959702 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3794898 0.2115260 0.1557513 Leave Link 202 at Sun Mar 4 08:20:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.7498562229 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032056464 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.7466505765 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3478 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-08 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 389.741 Ang**2 GePol: Cavity volume = 489.681 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152562298 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.7313943467 Hartrees. Leave Link 301 at Sun Mar 4 08:20:19 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44675 LenP2D= 96557. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 08:20:22 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 08:20:22 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 -0.000008 0.000053 Rot= 1.000000 0.000056 -0.000046 0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46148752908 Leave Link 401 at Sun Mar 4 08:20:30 2018, MaxMem= 3087007744 cpu: 97.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3395. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 1997 959. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 7.79D-15 for 1289 1260. E= -1479.00500611761 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00500611761 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=4.88D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00505552979 Delta-E= -0.000049412179 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00505552979 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=9.24D-05 DE=-4.94D-05 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.12D+00 E= -1479.00505870108 Delta-E= -0.000003171293 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00505870108 IErMin= 3 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01-0.454D-01 0.106D+01 Coeff: -0.110D-01-0.454D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=2.51D-05 DE=-3.17D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.08D-07 CP: 1.00D+00 1.14D+00 1.12D+00 E= -1479.00505884457 Delta-E= -0.000000143485 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00505884457 IErMin= 4 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.112D+00 0.526D+00 0.584D+00 Coeff: 0.297D-02-0.112D+00 0.526D+00 0.584D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.47D-05 DE=-1.43D-07 OVMax= 5.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.14D+00 1.20D+00 7.35D-01 E= -1479.00505888264 Delta-E= -0.000000038071 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00505888264 IErMin= 5 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.438D-01 0.916D-01 0.243D+00 0.706D+00 Coeff: 0.265D-02-0.438D-01 0.916D-01 0.243D+00 0.706D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.64D-08 MaxDP=5.04D-06 DE=-3.81D-08 OVMax= 1.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.80D-01 8.02D-01 E= -1479.00505888557 Delta-E= -0.000000002929 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00505888557 IErMin= 6 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-03-0.469D-02-0.126D-01 0.308D-01 0.219D+00 0.767D+00 Coeff: 0.593D-03-0.469D-02-0.126D-01 0.308D-01 0.219D+00 0.767D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.78D-06 DE=-2.93D-09 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.89D-01 8.64D-01 CP: 9.69D-01 E= -1479.00505888563 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00505888563 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.404D-02-0.191D-01-0.187D-01 0.688D-02 0.350D+00 Coeff-Com: 0.677D+00 Coeff: -0.883D-04 0.404D-02-0.191D-01-0.187D-01 0.688D-02 0.350D+00 Coeff: 0.677D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=3.69D-07 DE=-6.55D-11 OVMax= 9.47D-07 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00505889 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0036 KE= 1.473733597121D+03 PE=-7.576929586045D+03 EE= 2.575459535691D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 08:34:40 2018, MaxMem= 3087007744 cpu: 10133.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 08:34:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54297653D+02 Leave Link 801 at Sun Mar 4 08:34:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 08:34:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 08:34:41 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 08:34:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 08:34:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44675 LenP2D= 96557. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 08:35:03 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 08:35:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 08:39:48 2018, MaxMem= 3087007744 cpu: 3419.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.56659637D-01-1.52659022D-01 1.38845541D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022630 -0.000030445 -0.000103566 2 6 -0.000025012 0.000017743 -0.000026765 3 6 -0.000093566 0.000177963 -0.000017908 4 6 0.000023173 -0.000127764 -0.000078515 5 6 -0.000109464 0.000184715 0.000005345 6 6 0.000014196 -0.000127249 -0.000056698 7 6 -0.000058411 0.000032927 -0.000050359 8 8 -0.000012417 -0.000017967 -0.000069565 9 14 -0.000015832 -0.000001069 0.000010994 10 1 -0.000000425 -0.000002208 -0.000006161 11 6 0.000005943 -0.000034600 0.000004116 12 6 -0.000002114 -0.000024564 -0.000022954 13 6 0.000038452 -0.000005568 0.000031814 14 6 -0.000017121 0.000073829 -0.000007053 15 6 0.000120371 -0.000083711 0.000062190 16 6 -0.000000824 0.000088016 0.000003516 17 6 0.000137943 -0.000071904 0.000073858 18 6 0.000079191 0.000010538 0.000032181 19 1 -0.000004011 0.000014264 -0.000001171 20 1 0.000010897 -0.000014615 0.000008540 21 1 -0.000000840 0.000014399 -0.000003384 22 1 0.000014134 -0.000014622 0.000006953 23 1 0.000007292 0.000001298 0.000003276 24 1 0.000001686 -0.000006940 -0.000002122 25 1 -0.000001187 -0.000000504 -0.000004631 26 6 0.000018493 -0.000063500 0.000074992 27 6 -0.000003802 -0.000023803 0.000062647 28 1 -0.000005804 0.000002982 -0.000003117 29 1 -0.000021525 0.000021305 0.000005151 30 1 0.000016002 -0.000017737 -0.000004710 31 1 -0.000000203 -0.000002391 0.000011688 32 1 0.000004775 -0.000010740 0.000008534 33 1 -0.000003098 0.000002753 0.000004604 34 1 -0.000002553 -0.000000152 -0.000000799 35 1 0.000004581 -0.000003888 -0.000000856 36 1 -0.000025190 0.000023178 -0.000001834 37 1 0.000014461 -0.000016755 -0.000012004 38 1 0.000000019 -0.000003520 0.000008187 39 8 -0.000034907 0.000013017 0.000008422 40 1 0.000002555 -0.000000645 0.000006658 41 8 -0.000047298 0.000022789 0.000039022 42 1 -0.000005931 0.000005146 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184715 RMS 0.000045662 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 08:39:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 300 Point Number: 205 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440875 -0.271862 -1.198843 2 6 1.605796 -0.428733 0.632266 3 6 2.800019 -0.116171 1.286269 4 6 0.543966 -0.897343 1.411041 5 6 2.924597 -0.251349 2.661702 6 6 0.668304 -1.034610 2.786055 7 6 1.857727 -0.709339 3.419158 8 8 -0.330234 -0.521446 -1.150211 9 14 -1.662963 0.358757 -1.321188 10 1 1.121558 1.016619 -1.658119 11 6 1.523259 -1.899198 -2.090434 12 6 3.254115 0.005431 -1.662000 13 6 -2.376698 0.959936 0.287353 14 6 -3.493234 0.359245 0.873557 15 6 -1.760038 2.012458 0.970758 16 6 -3.977673 0.794306 2.100692 17 6 -2.239666 2.452195 2.196062 18 6 -3.351145 1.841414 2.762456 19 1 -3.990289 -0.454047 0.357864 20 1 -0.887906 2.494592 0.539958 21 1 -4.846115 0.319230 2.540064 22 1 -1.747775 3.268477 2.710081 23 1 -3.728199 2.182809 3.718525 24 1 3.192154 0.381142 -2.691828 25 1 3.770444 0.779047 -1.095479 26 6 2.959109 -2.245755 -2.484609 27 6 3.917972 -1.358477 -1.676737 28 1 1.953248 -0.812144 4.492667 29 1 3.657039 0.236758 0.735290 30 1 -0.390519 -1.154267 0.939043 31 1 3.164788 -3.305718 -2.334624 32 1 3.106068 -2.035463 -3.546017 33 1 4.018895 -1.745991 -0.658515 34 1 1.085935 -2.616140 -1.394278 35 1 0.843733 -1.844207 -2.939006 36 1 3.862336 0.003960 3.138410 37 1 -0.175875 -1.393420 3.361052 38 1 4.913542 -1.353740 -2.123035 39 8 -1.241983 1.646641 -2.257401 40 1 -1.918014 2.307286 -2.424355 41 8 -2.860319 -0.530524 -2.005212 42 1 -2.601381 -1.172601 -2.669830 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 22.80153 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. Point Number206 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 08:39:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440605 -0.272224 -1.200094 2 6 0 1.604950 -0.428145 0.631084 3 6 0 2.797338 -0.110616 1.286001 4 6 0 0.544481 -0.901392 1.408906 5 6 0 2.921408 -0.245476 2.661518 6 6 0 0.668405 -1.038576 2.783959 7 6 0 1.855959 -0.708323 3.418025 8 8 0 -0.330509 -0.521874 -1.151827 9 14 0 -1.663180 0.358754 -1.321051 10 1 0 1.121359 1.015900 -1.660459 11 6 0 1.523426 -1.900251 -2.090270 12 6 0 3.254019 0.004661 -1.662684 13 6 0 -2.375473 0.959692 0.288223 14 6 0 -3.493846 0.361484 0.873443 15 6 0 -1.756287 2.009976 0.972799 16 6 0 -3.977707 0.796866 2.100697 17 6 0 -2.235276 2.449976 2.198253 18 6 0 -3.348706 1.841759 2.763595 19 1 0 -3.992813 -0.450072 0.356872 20 1 0 -0.882654 2.490121 0.542802 21 1 0 -4.847608 0.323735 2.539280 22 1 0 -1.741395 3.264457 2.713217 23 1 0 -3.725311 2.183393 3.719756 24 1 0 3.192634 0.378811 -2.693120 25 1 0 3.770091 0.779088 -1.097067 26 6 0 2.959696 -2.247717 -2.482254 27 6 0 3.917855 -1.359248 -1.674815 28 1 0 1.951110 -0.811001 4.491578 29 1 0 3.653238 0.246061 0.735663 30 1 0 -0.388613 -1.161935 0.936077 31 1 0 3.164996 -3.307460 -2.330209 32 1 0 3.107915 -2.039279 -3.543856 33 1 0 4.017829 -1.745102 -0.655864 34 1 0 1.084814 -2.616521 -1.394253 35 1 0 0.845064 -1.845520 -2.939799 36 1 0 3.857655 0.013805 3.139014 37 1 0 -0.174618 -1.401190 3.358269 38 1 0 4.913834 -1.355217 -2.120199 39 8 0 -1.242697 1.646880 -2.257180 40 1 0 -1.918377 2.308365 -2.422223 41 8 0 -2.861432 -0.529933 -2.004285 42 1 0 -2.603382 -1.171310 -2.669921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845138 0.000000 3 C 2.836814 1.396972 0.000000 4 C 2.829447 1.397699 2.390773 0.000000 5 C 4.135884 2.426744 1.387669 2.765690 0.000000 6 C 4.129923 2.425822 2.763575 1.387425 2.391657 7 C 4.657222 2.812213 2.406028 2.407033 1.386258 8 O 1.789273 2.633165 3.986925 2.732580 5.019259 9 Si 3.169581 3.887251 5.187799 3.730202 6.102819 10 H 1.404677 2.751417 3.572054 3.664669 4.848786 11 C 1.857349 3.095079 4.028008 3.768326 5.222271 12 C 1.891858 2.857993 2.986066 4.194901 4.344182 13 C 4.277283 4.229351 5.375788 3.639464 5.928061 14 C 5.389800 5.165266 6.322348 4.264934 6.687383 15 C 4.488877 4.166427 5.032942 3.736280 5.460738 16 C 6.433994 5.901396 6.883930 4.879841 6.999913 17 C 5.698354 5.048458 5.719794 4.425132 5.837077 18 C 6.566373 5.851391 6.615808 4.951461 6.609183 19 H 5.654892 5.604518 6.861827 4.679477 7.291070 20 H 4.008213 3.835654 4.567113 3.780108 5.142309 21 H 7.340280 6.770675 7.759161 5.643874 7.790800 22 H 6.160133 5.400797 5.833366 4.927551 5.836440 23 H 7.544645 6.691166 7.330116 5.752135 7.155288 24 H 2.392192 3.771240 4.028548 5.047598 5.397725 25 H 2.557808 3.021879 2.723387 4.416840 3.987098 26 C 2.802525 3.852150 4.335125 4.773571 5.519857 27 C 2.746589 3.396124 3.403098 4.593324 4.586630 28 H 5.739863 3.894845 3.388563 3.389637 2.147188 29 H 2.985217 2.158929 1.078265 3.381460 2.118041 30 H 2.949720 2.146104 3.373130 1.078014 3.843603 31 H 3.669243 4.415140 4.840657 5.161128 5.861093 32 H 3.375741 4.720677 5.209964 5.691734 6.462134 33 H 3.017887 3.035226 2.816377 4.127864 3.802109 34 H 2.379078 3.026801 4.049205 3.330364 5.044225 35 H 2.420021 3.916323 4.967762 4.460153 6.184343 36 H 4.975118 3.399957 2.138553 3.848114 1.082491 37 H 4.966103 3.398708 3.846089 2.137034 3.377353 38 H 3.752705 4.402015 4.198903 5.634872 5.297745 39 O 3.464174 4.555973 5.653743 4.809146 6.716723 40 H 4.408605 5.406015 6.468413 5.571872 7.469273 41 O 4.384137 5.186916 6.559229 4.836124 7.435850 42 H 4.395746 5.399907 6.778066 5.159335 7.733351 6 7 8 9 10 6 C 0.000000 7 C 1.386143 0.000000 8 O 4.093314 5.069413 0.000000 9 Si 4.923406 5.998486 1.606286 0.000000 10 H 4.917203 5.413278 2.175172 2.881092 0.000000 11 C 5.023111 5.645580 2.493526 3.981112 2.974950 12 C 5.248464 5.317567 3.658833 4.941755 2.360265 13 C 4.414404 5.521137 2.907001 1.859637 4.003542 14 C 4.789005 6.019950 3.858593 2.857823 5.305567 15 C 4.295707 5.139707 3.599603 2.827888 4.025305 16 C 5.042029 6.167058 5.061624 4.154195 6.339932 17 C 4.576506 5.310452 4.866525 4.133522 5.311613 18 C 4.943068 5.832644 5.479672 4.660970 6.343168 19 H 5.288104 6.606473 3.961540 2.982754 5.689767 20 H 4.458730 5.098720 3.499821 2.936988 3.323215 21 H 5.687017 6.839236 5.894363 5.004395 7.331130 22 H 4.932366 5.405616 5.591553 4.972379 5.690379 23 H 5.528249 6.293142 6.524988 5.743817 7.334846 24 H 6.195087 6.349381 3.949602 5.045979 2.400511 25 H 5.290248 5.124680 4.302374 5.454108 2.718322 26 C 5.868989 6.196875 3.946393 5.432593 3.834844 27 C 5.526520 5.532824 4.361572 5.850183 3.669050 28 H 2.147810 1.082641 6.094046 6.943924 6.470982 29 H 3.841228 3.366916 4.474660 5.701498 3.569939 30 H 2.132410 3.376971 2.184581 3.005269 3.710118 31 H 6.126623 6.442925 4.622406 6.145796 4.828712 32 H 6.855207 7.197682 4.455007 5.784010 4.102159 33 H 4.852854 4.727067 4.544261 6.094468 4.125758 34 H 4.485617 5.233918 2.539578 4.050813 3.642346 35 H 5.783059 6.537358 2.516119 3.710856 3.146550 36 H 3.377112 2.146183 6.019882 7.105687 5.614842 37 H 1.082593 2.146364 4.597658 5.216249 5.719222 38 H 6.494205 6.359323 5.397717 6.843497 4.496268 39 O 6.023044 6.881613 2.599497 1.646940 2.518526 40 H 6.708039 7.579875 3.485037 2.253594 3.389800 41 O 5.970405 7.189370 2.670640 1.640847 4.286075 42 H 6.361369 7.560633 2.809329 2.246002 4.435831 11 12 13 14 15 11 C 0.000000 12 C 2.608922 0.000000 13 C 5.388684 6.034012 0.000000 14 C 6.250764 7.217545 1.396816 0.000000 15 C 5.952208 6.005849 1.398260 2.397188 0.000000 16 C 7.423012 8.190756 2.424609 1.389184 2.771010 17 C 7.172429 7.142742 2.426688 2.775053 1.387360 18 C 7.829451 8.158606 2.802266 2.405193 2.402300 19 H 6.206482 7.536708 2.146611 1.083714 3.381309 20 H 5.656647 5.306010 2.153029 3.385077 1.085666 21 H 8.183454 9.132069 3.403403 2.146884 3.854029 22 H 7.772178 7.397901 3.405084 3.857863 2.145460 23 H 8.830729 9.079019 3.885219 3.387392 3.384214 24 H 2.888565 1.097977 6.342684 7.578238 6.371144 25 H 3.634944 1.089032 6.302349 7.538043 6.028290 26 C 1.528809 2.414856 6.813739 7.727667 7.232277 27 C 2.489695 1.516929 6.988346 8.024205 7.110374 28 H 6.685065 6.343328 6.286722 6.641775 5.838194 29 H 4.138678 2.443301 6.087268 7.149344 5.694786 30 H 3.655103 4.624205 2.978024 3.459364 3.454402 31 H 2.175445 3.379891 7.467367 8.250134 7.962663 32 H 2.154727 2.781699 7.331180 8.298159 7.775416 33 H 2.881603 2.158417 7.005820 7.949952 7.077680 34 H 1.090808 3.412932 5.252962 5.913974 5.922775 35 H 1.088517 3.295036 5.353615 6.183674 6.077853 36 H 6.038016 4.839500 6.919075 7.700536 6.339836 37 H 5.728786 6.240347 4.454515 4.505402 4.452885 38 H 3.434069 2.193986 8.018310 9.088347 8.085893 39 O 4.501270 4.823978 2.869579 4.064568 3.290650 40 H 5.446893 5.712936 3.061759 4.139307 3.411962 41 O 4.594795 6.148270 2.776820 3.078293 4.066388 42 H 4.230591 6.058596 3.652907 3.962047 4.909945 16 17 18 19 20 16 C 0.000000 17 C 2.403821 0.000000 18 C 1.388120 1.388980 0.000000 19 H 2.143830 3.858743 3.385214 0.000000 20 H 3.856618 2.138157 3.381377 4.283970 0.000000 21 H 1.083022 3.385481 2.145092 2.468270 4.939637 22 H 3.386041 1.082814 2.147105 4.941556 2.459214 23 H 2.146512 2.146216 1.082954 4.279682 4.274087 24 H 8.635348 7.594568 8.643210 7.849851 5.615763 25 H 8.381789 7.050918 8.167696 7.992963 5.221575 26 C 8.854405 8.423966 9.167262 7.722017 6.808945 27 C 9.013502 8.208037 9.096639 8.217848 6.540670 28 H 6.591845 5.780929 6.173420 7.249571 5.875411 29 H 7.771616 6.455308 7.462304 7.687014 5.064318 30 H 4.251451 4.248429 4.596101 3.719205 3.706245 31 H 9.353963 9.100438 9.741130 8.162065 7.632143 32 H 9.492668 9.037418 9.825190 8.256004 7.289779 33 H 8.831128 8.052700 8.878294 8.177599 6.587006 34 H 7.035269 7.042619 7.537908 5.791566 5.805248 35 H 7.459754 7.371524 7.982007 6.018336 5.823341 36 H 7.942555 6.629010 7.444058 8.341783 5.944997 37 H 4.569072 4.519229 4.576591 4.948901 4.854943 38 H 10.075065 9.178142 10.116406 9.288893 7.448320 39 O 5.214776 4.634766 5.448067 4.335161 2.946283 40 H 5.194446 4.633495 5.399655 4.431211 3.145970 41 O 4.456157 5.189725 5.347432 2.619440 4.418590 42 H 5.340532 6.078514 6.257571 3.407665 5.166098 21 22 23 24 25 21 H 0.000000 22 H 4.280965 0.000000 23 H 2.472125 2.473408 0.000000 24 H 9.593047 7.867660 9.604138 0.000000 25 H 9.364567 7.146454 9.019696 1.743864 0.000000 26 C 9.632350 8.915001 10.138490 2.645255 3.425936 27 C 9.870379 8.524118 10.003484 2.140967 2.219934 28 H 7.163914 5.779837 6.464044 7.387619 6.088516 29 H 8.690423 6.490261 8.191523 3.462128 1.912243 30 H 4.965895 4.957942 5.483944 5.326377 5.019568 31 H 10.054816 9.628027 10.687744 3.704195 4.311224 32 H 10.289739 9.528714 10.829774 2.564779 3.790573 33 H 9.648057 8.343563 9.722928 3.056529 2.574407 34 H 7.701391 7.710037 8.504679 3.886126 4.339262 35 H 8.193442 8.047250 9.026081 3.243392 4.340509 36 H 8.731400 6.488251 7.908587 5.881264 4.305544 37 H 5.048064 4.963783 5.058392 7.150251 6.337536 38 H 10.946022 9.433736 11.011887 2.509506 2.628726 39 O 6.144276 5.250724 6.494227 4.633596 5.217947 40 H 6.093904 5.226680 6.403478 5.469826 6.037665 41 O 5.031662 6.156842 6.393205 6.160522 6.820094 42 H 5.865790 7.028316 7.303474 5.999769 6.848291 26 27 28 29 30 26 C 0.000000 27 C 1.536036 0.000000 28 H 7.191365 6.495619 0.000000 29 H 4.129761 2.908169 4.256937 0.000000 30 H 4.906637 5.039976 4.270720 4.284761 0.000000 31 H 1.090101 2.189033 7.364957 4.718629 5.282049 32 H 1.091977 2.147500 8.210667 4.882053 5.750238 33 H 2.169786 1.094139 5.624946 2.456421 4.721344 34 H 2.198851 3.112166 6.217184 4.396330 3.117249 35 H 2.200631 3.358376 7.584123 5.076374 4.124519 36 H 6.125314 5.006181 2.478839 2.423185 4.926062 37 H 6.682233 6.487066 2.480208 4.923817 2.443369 38 H 2.178600 1.091035 7.265638 3.508439 6.123245 39 O 5.733991 6.000605 7.860491 5.906740 4.337717 40 H 6.675109 6.933369 8.514929 6.728167 5.065702 41 O 6.088084 6.837766 8.089239 7.109881 3.893582 42 H 5.669366 6.599401 8.494722 7.263074 4.231845 31 32 33 34 35 31 H 0.000000 32 H 1.756269 0.000000 33 H 2.443710 3.042200 0.000000 34 H 2.383394 3.007813 3.147565 0.000000 35 H 2.809084 2.350090 3.910611 1.743742 0.000000 36 H 6.436068 7.031217 4.185750 5.929399 7.034540 37 H 6.866270 7.669518 5.814477 5.064549 6.395532 38 H 2.629409 2.399184 1.760430 4.096253 4.179358 39 O 6.631635 5.845608 6.460874 4.933411 4.125721 40 H 7.575397 6.739709 7.401970 5.859213 5.015900 41 O 6.643698 6.346772 7.114710 4.505424 4.042780 42 H 6.160579 5.842607 6.944502 4.161581 3.524085 36 37 38 39 40 36 H 0.000000 37 H 4.278961 0.000000 38 H 5.536159 7.477170 0.000000 39 O 7.602594 6.478023 6.850856 0.000000 40 H 8.339958 7.086295 7.758361 0.959867 0.000000 41 O 8.479109 6.060943 7.819802 2.724477 3.019927 42 H 8.768878 6.503139 7.539534 3.156583 3.555098 41 42 41 O 0.000000 42 H 0.959701 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3795519 0.2115930 0.1558141 Leave Link 202 at Sun Mar 4 08:39:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2048.8805077773 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032068951 Hartrees. Nuclear repulsion after empirical dispersion term = 2048.8773008822 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 389.752 Ang**2 GePol: Cavity volume = 489.696 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152555702 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.8620453121 Hartrees. Leave Link 301 at Sun Mar 4 08:39:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44673 LenP2D= 96550. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 883 883 883 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 08:39:53 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 08:39:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 -0.000009 0.000053 Rot= 1.000000 0.000054 -0.000045 0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46151031206 Leave Link 401 at Sun Mar 4 08:40:01 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 7.35D-15 for 1417 211. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 9.37D-15 for 1289 1260. E= -1479.00502411022 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00502411022 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 3.57D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=4.92D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00507318053 Delta-E= -0.000049070301 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00507318053 IErMin= 2 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=9.24D-05 DE=-4.91D-05 OVMax= 4.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.12D+00 E= -1479.00507632916 Delta-E= -0.000003148631 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00507632916 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.462D-01 0.106D+01 Coeff: -0.109D-01-0.462D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=2.42D-05 DE=-3.15D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.14D+00 1.12D+00 E= -1479.00507647161 Delta-E= -0.000000142451 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00507647161 IErMin= 4 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.112D+00 0.524D+00 0.585D+00 Coeff: 0.298D-02-0.112D+00 0.524D+00 0.585D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.41D-05 DE=-1.42D-07 OVMax= 5.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.14D+00 1.20D+00 7.37D-01 E= -1479.00507650885 Delta-E= -0.000000037246 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00507650885 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.437D-01 0.915D-01 0.245D+00 0.705D+00 Coeff: 0.265D-02-0.437D-01 0.915D-01 0.245D+00 0.705D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.55D-08 MaxDP=5.00D-06 DE=-3.72D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.81D-01 8.04D-01 E= -1479.00507651192 Delta-E= -0.000000003061 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00507651192 IErMin= 6 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-03-0.458D-02-0.128D-01 0.305D-01 0.218D+00 0.769D+00 Coeff: 0.587D-03-0.458D-02-0.128D-01 0.305D-01 0.218D+00 0.769D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.67D-06 DE=-3.06D-09 OVMax= 3.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.90D-01 8.64D-01 CP: 9.74D-01 E= -1479.00507651205 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00507651205 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.405D-02-0.190D-01-0.188D-01 0.675D-02 0.350D+00 Coeff-Com: 0.677D+00 Coeff: -0.890D-04 0.405D-02-0.190D-01-0.188D-01 0.675D-02 0.350D+00 Coeff: 0.677D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=3.56D-07 DE=-1.31D-10 OVMax= 1.01D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00507651 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0036 KE= 1.473733513037D+03 PE=-7.577191722325D+03 EE= 2.575591087464D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 08:54:15 2018, MaxMem= 3087007744 cpu: 10184.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 08:54:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54733964D+02 Leave Link 801 at Sun Mar 4 08:54:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 08:54:15 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 08:54:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 08:54:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 08:54:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44673 LenP2D= 96550. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 08:54:38 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 08:54:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 08:59:24 2018, MaxMem= 3087007744 cpu: 3421.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.57048034D-01-1.52447453D-01 1.39837346D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022317 -0.000030784 -0.000102957 2 6 -0.000025389 0.000018017 -0.000026047 3 6 -0.000094814 0.000176964 -0.000018030 4 6 0.000023331 -0.000125988 -0.000078455 5 6 -0.000110913 0.000184034 0.000006023 6 6 0.000013869 -0.000124694 -0.000055917 7 6 -0.000059305 0.000034032 -0.000050528 8 8 -0.000012439 -0.000017660 -0.000069405 9 14 -0.000014845 0.000000594 0.000009898 10 1 -0.000000354 -0.000002200 -0.000006158 11 6 0.000005595 -0.000034638 0.000004163 12 6 -0.000001841 -0.000025186 -0.000022378 13 6 0.000038651 -0.000005755 0.000031010 14 6 -0.000015907 0.000072081 -0.000006730 15 6 0.000118943 -0.000083202 0.000061354 16 6 0.000001087 0.000085045 0.000004262 17 6 0.000137174 -0.000072488 0.000073472 18 6 0.000079725 0.000008099 0.000032945 19 1 -0.000003889 0.000013953 -0.000001157 20 1 0.000010830 -0.000014263 0.000008302 21 1 -0.000000783 0.000013903 -0.000003164 22 1 0.000014015 -0.000014529 0.000006897 23 1 0.000007329 0.000001014 0.000003411 24 1 0.000001740 -0.000006898 -0.000002115 25 1 -0.000001090 -0.000000507 -0.000004625 26 6 0.000017763 -0.000063529 0.000074658 27 6 -0.000004048 -0.000024621 0.000062265 28 1 -0.000005914 0.000003119 -0.000003102 29 1 -0.000022098 0.000020933 0.000005605 30 1 0.000016382 -0.000017303 -0.000004538 31 1 -0.000000288 -0.000002523 0.000011586 32 1 0.000004683 -0.000010671 0.000008448 33 1 -0.000003055 0.000002576 0.000004542 34 1 -0.000002599 -0.000000110 -0.000000701 35 1 0.000004565 -0.000003893 -0.000000755 36 1 -0.000025700 0.000022952 -0.000001915 37 1 0.000014756 -0.000016194 -0.000012058 38 1 -0.000000024 -0.000003576 0.000008102 39 8 -0.000032830 0.000014339 0.000009265 40 1 0.000002507 -0.000000437 0.000006562 41 8 -0.000046613 0.000024631 0.000036586 42 1 -0.000005892 0.000005360 0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184034 RMS 0.000045393 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 08:59:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 300 Point Number: 206 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440605 -0.272224 -1.200094 2 6 1.604950 -0.428145 0.631084 3 6 2.797338 -0.110616 1.286001 4 6 0.544481 -0.901392 1.408906 5 6 2.921408 -0.245476 2.661518 6 6 0.668405 -1.038576 2.783959 7 6 1.855959 -0.708323 3.418025 8 8 -0.330509 -0.521874 -1.151827 9 14 -1.663180 0.358754 -1.321051 10 1 1.121359 1.015900 -1.660459 11 6 1.523426 -1.900251 -2.090270 12 6 3.254019 0.004661 -1.662684 13 6 -2.375473 0.959692 0.288223 14 6 -3.493846 0.361484 0.873443 15 6 -1.756287 2.009976 0.972799 16 6 -3.977707 0.796866 2.100697 17 6 -2.235276 2.449976 2.198253 18 6 -3.348706 1.841759 2.763595 19 1 -3.992813 -0.450072 0.356872 20 1 -0.882654 2.490121 0.542802 21 1 -4.847608 0.323735 2.539280 22 1 -1.741395 3.264457 2.713217 23 1 -3.725311 2.183393 3.719756 24 1 3.192634 0.378811 -2.693120 25 1 3.770091 0.779088 -1.097067 26 6 2.959696 -2.247717 -2.482254 27 6 3.917855 -1.359248 -1.674815 28 1 1.951110 -0.811001 4.491578 29 1 3.653238 0.246061 0.735663 30 1 -0.388613 -1.161935 0.936077 31 1 3.164996 -3.307460 -2.330209 32 1 3.107915 -2.039279 -3.543856 33 1 4.017829 -1.745102 -0.655864 34 1 1.084814 -2.616521 -1.394253 35 1 0.845064 -1.845520 -2.939799 36 1 3.857655 0.013805 3.139014 37 1 -0.174618 -1.401190 3.358269 38 1 4.913834 -1.355217 -2.120199 39 8 -1.242697 1.646880 -2.257180 40 1 -1.918377 2.308365 -2.422223 41 8 -2.861432 -0.529933 -2.004285 42 1 -2.603382 -1.171310 -2.669921 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 22.91303 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. Point Number207 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 08:59:24 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440336 -0.272592 -1.201346 2 6 0 1.604088 -0.427545 0.629905 3 6 0 2.794613 -0.105048 1.285741 4 6 0 0.544993 -0.905415 1.406769 5 6 0 2.918162 -0.239580 2.661344 6 6 0 0.668490 -1.042496 2.781864 7 6 0 1.854149 -0.707267 3.416897 8 8 0 -0.330786 -0.522295 -1.153449 9 14 0 -1.663385 0.358773 -1.320928 10 1 0 1.121176 1.015171 -1.662813 11 6 0 1.523581 -1.901312 -2.090096 12 6 0 3.253933 0.003865 -1.663356 13 6 0 -2.374244 0.959445 0.289081 14 6 0 -3.494417 0.363683 0.873335 15 6 0 -1.752558 2.007494 0.974826 16 6 0 -3.977683 0.799352 2.100724 17 6 0 -2.230894 2.447722 2.200448 18 6 0 -3.346233 1.842031 2.764758 19 1 0 -3.995275 -0.446143 0.355888 20 1 0 -0.877457 2.485681 0.545616 21 1 0 -4.849013 0.328135 2.538534 22 1 0 -1.735041 3.260406 2.716356 23 1 0 -3.722375 2.183875 3.721027 24 1 0 3.193133 0.376462 -2.694394 25 1 0 3.769761 0.779089 -1.098639 26 6 0 2.960263 -2.249693 -2.479900 27 6 0 3.917732 -1.360049 -1.672896 28 1 0 1.948920 -0.809805 4.490496 29 1 0 3.649381 0.255374 0.736053 30 1 0 -0.386694 -1.169573 0.933108 31 1 0 3.165175 -3.309216 -2.325805 32 1 0 3.109736 -2.043103 -3.541691 33 1 0 4.016759 -1.744255 -0.653223 34 1 0 1.083689 -2.616901 -1.394205 35 1 0 0.846374 -1.846853 -2.940572 36 1 0 3.852893 0.023676 3.139633 37 1 0 -0.173369 -1.408892 3.355484 38 1 0 4.914117 -1.356726 -2.117370 39 8 0 -1.243372 1.647155 -2.256939 40 1 0 -1.918696 2.309470 -2.420101 41 8 0 -2.862532 -0.529292 -2.003406 42 1 0 -2.605374 -1.169953 -2.670075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845075 0.000000 3 C 2.836853 1.396952 0.000000 4 C 2.829199 1.397698 2.390820 0.000000 5 C 4.135871 2.426698 1.387676 2.765723 0.000000 6 C 4.129704 2.425786 2.763619 1.387418 2.391699 7 C 4.657075 2.812135 2.406027 2.407024 1.386260 8 O 1.789279 2.633072 3.986460 2.732854 5.018788 9 Si 3.169544 3.885926 5.184940 3.730340 6.099761 10 H 1.404688 2.751579 3.570610 3.666465 4.847874 11 C 1.857293 3.094653 4.029685 3.765304 5.223254 12 C 1.891829 2.857822 2.986639 4.194141 4.344541 13 C 4.276717 4.226941 5.370620 3.639901 5.922403 14 C 5.390819 5.165273 6.319943 4.267551 6.684465 15 C 4.486545 4.161184 5.023571 3.735017 5.450624 16 C 6.434879 5.901251 6.880853 4.882869 6.996167 17 C 5.696511 5.043893 5.710433 4.424817 5.826388 18 C 6.566038 5.849295 6.609735 4.953204 6.602003 19 H 5.656940 5.606095 6.861746 4.682875 7.290638 20 H 4.004012 3.827800 4.554532 3.776835 5.129334 21 H 7.341899 6.771738 7.757716 5.647818 7.788863 22 H 6.157393 5.394817 5.821573 4.926220 5.822820 23 H 7.544373 6.689226 7.323995 5.754122 7.147922 24 H 2.392229 3.771267 4.028914 5.047315 5.398059 25 H 2.557890 3.022246 2.723579 4.417437 3.987528 26 C 2.802465 3.851016 4.336704 4.769362 5.520391 27 C 2.746345 3.394908 3.404403 4.589814 4.586963 28 H 5.739714 3.894766 3.388559 3.389620 2.147181 29 H 2.985321 2.158904 1.078281 3.381495 2.118113 30 H 2.949324 2.146102 3.373170 1.078043 3.843665 31 H 3.668863 4.413302 4.842238 5.155164 5.861342 32 H 3.376214 4.720086 5.211474 5.688541 6.462742 33 H 3.017314 3.033336 2.817840 4.123152 3.802278 34 H 2.379112 3.026733 4.052009 3.326385 5.046228 35 H 2.419916 3.916231 4.969028 4.458308 6.185231 36 H 4.975169 3.399921 2.138561 3.848146 1.082491 37 H 4.965875 3.398702 3.846135 2.137059 3.377378 38 H 3.752546 4.400816 4.200019 5.631383 5.297920 39 O 3.464390 4.554808 5.650320 4.810054 6.713243 40 H 4.408572 5.404053 6.463624 5.572269 7.464176 41 O 4.384504 5.186075 6.557573 4.835493 7.433724 42 H 4.396611 5.400056 6.778079 5.159017 7.732985 6 7 8 9 10 6 C 0.000000 7 C 1.386158 0.000000 8 O 4.093391 5.069144 0.000000 9 Si 4.922814 5.996372 1.606284 0.000000 10 H 4.918747 5.413639 2.175189 2.881236 0.000000 11 C 5.020432 5.644643 2.493527 3.982004 2.974958 12 C 5.247797 5.317338 3.658833 4.941986 2.360379 13 C 4.413611 5.517289 2.907261 1.859639 4.003867 14 C 4.790575 6.018621 3.860229 2.857882 5.306616 15 C 4.292936 5.132443 3.598725 2.827847 4.024945 16 C 5.044133 6.165426 5.063226 4.154250 6.341069 17 C 4.574505 5.302950 4.866214 4.133505 5.311624 18 C 4.943560 5.828223 5.480447 4.660994 6.343881 19 H 5.290718 6.607097 3.963884 2.982837 5.691104 20 H 4.454076 5.089287 3.497655 2.936905 3.321760 21 H 5.690402 6.839295 5.896469 5.004460 7.332564 22 H 4.929120 5.395875 5.590720 4.972351 5.690007 23 H 5.529122 6.288784 6.525852 5.743844 7.335637 24 H 6.194891 6.349427 3.949719 5.047027 2.401065 25 H 5.290970 5.125318 4.302452 5.453911 2.718277 26 C 5.864786 6.194739 3.946439 5.433730 3.835259 27 C 5.522979 5.530867 4.361371 5.850392 3.669127 28 H 2.147806 1.082641 6.093754 6.941684 6.471391 29 H 3.841291 3.366966 4.474004 5.698012 3.567025 30 H 2.132477 3.377027 2.185364 3.007734 3.712894 31 H 6.120436 6.439531 4.622022 6.146454 4.828852 32 H 6.851879 7.196034 4.455755 5.786491 4.103364 33 H 4.848009 4.724204 4.543629 6.093652 4.125301 34 H 4.482264 5.233260 2.538912 4.050484 3.642183 35 H 5.781427 6.536947 2.516737 3.713074 3.146325 36 H 3.377151 2.146190 6.019287 7.101987 5.613272 37 H 1.082595 2.146364 4.597968 5.216667 5.721471 38 H 6.490499 6.357146 5.397632 6.844033 4.496545 39 O 6.023203 6.879706 2.599427 1.646954 2.518626 40 H 6.707432 7.576648 3.484933 2.253571 3.389619 41 O 5.969112 7.187381 2.670620 1.640850 4.286175 42 H 6.360665 7.559937 2.809513 2.246005 4.435822 11 12 13 14 15 11 C 0.000000 12 C 2.608817 0.000000 13 C 5.388641 6.033367 0.000000 14 C 6.252394 7.218344 1.396808 0.000000 15 C 5.950260 6.003289 1.398266 2.397183 0.000000 16 C 7.424317 8.191299 2.424603 1.389187 2.771000 17 C 7.170701 7.140360 2.426694 2.775057 1.387355 18 C 7.829260 8.157772 2.802267 2.405193 2.402298 19 H 6.209520 7.538626 2.146598 1.083710 3.381301 20 H 5.653112 5.301636 2.153040 3.385078 1.085673 21 H 8.185634 9.133388 3.403392 2.146878 3.854020 22 H 7.769423 7.394376 3.405095 3.857867 2.145466 23 H 8.830513 9.078154 3.885220 3.387390 3.384214 24 H 2.888050 1.097982 6.343239 7.579721 6.370502 25 H 3.634950 1.089016 6.301356 7.538535 6.025300 26 C 1.528846 2.414852 6.813427 7.728959 7.229761 27 C 2.489774 1.516899 6.987014 8.024617 7.106543 28 H 6.684048 6.343108 6.282666 6.640094 5.830785 29 H 4.142153 2.444750 6.081082 7.145937 5.684002 30 H 3.650255 4.623068 2.982926 3.465889 3.458479 31 H 2.175449 3.379826 7.466207 8.250747 7.958998 32 H 2.154790 2.781908 7.332404 8.300596 7.774841 33 H 2.881876 2.158286 7.003060 7.949311 7.071858 34 H 1.090796 3.413329 5.251762 5.914784 5.919597 35 H 1.088524 3.294355 5.355217 6.186664 6.077892 36 H 6.039978 4.840233 6.912203 7.696407 6.327954 37 H 5.725073 6.239474 4.455974 4.509151 4.453433 38 H 3.434101 2.193980 8.017223 9.088870 8.082339 39 O 4.502831 4.824779 2.869501 4.063634 3.291416 40 H 5.448749 5.713542 3.061005 4.137112 3.412377 41 O 4.596515 6.149068 2.776735 3.077713 4.066594 42 H 4.233147 6.059935 3.652992 3.962093 4.910067 16 17 18 19 20 16 C 0.000000 17 C 2.403819 0.000000 18 C 1.388110 1.388989 0.000000 19 H 2.143833 3.858743 3.385210 0.000000 20 H 3.856614 2.138154 3.381380 4.283968 0.000000 21 H 1.083023 3.385484 2.145089 2.468262 4.939634 22 H 3.386035 1.082814 2.147108 4.941556 2.459220 23 H 2.146501 2.146227 1.082954 4.279676 4.274094 24 H 8.636701 7.594054 8.643699 7.852013 5.613926 25 H 8.382078 7.048132 8.166581 7.994537 5.216576 26 C 8.855162 8.421370 9.166272 7.724895 6.804822 27 C 9.013368 8.204115 9.094574 8.219907 6.534927 28 H 6.589767 5.772924 6.168392 7.249876 5.866065 29 H 7.767261 6.444259 7.454645 7.686183 5.050029 30 H 4.258544 4.253475 4.602561 3.725371 3.708353 31 H 9.353871 9.096530 9.738973 8.164601 7.626844 32 H 9.494626 9.036703 9.825737 8.259697 7.287913 33 H 8.829795 8.046694 8.874553 8.179003 6.578976 34 H 7.035823 7.039772 7.536793 5.794040 5.800460 35 H 7.462479 7.371773 7.983521 6.022475 5.822022 36 H 7.937187 6.615930 7.434673 8.340487 5.930144 37 H 4.574229 4.521172 4.580887 4.952921 4.853740 38 H 10.074974 9.174342 10.114376 9.291041 7.442977 39 O 5.213872 4.635127 5.447701 4.333790 2.948106 40 H 5.192085 4.633146 5.398066 4.428510 3.148127 41 O 4.455642 5.189794 5.347198 2.618452 4.419061 42 H 5.340591 6.078634 6.257661 3.407664 5.166238 21 22 23 24 25 21 H 0.000000 22 H 4.280965 0.000000 23 H 2.472120 2.473414 0.000000 24 H 9.594894 7.866400 9.604614 0.000000 25 H 9.365663 7.142406 9.018575 1.743858 0.000000 26 C 9.634037 8.911125 10.137340 2.645170 3.425886 27 C 9.871267 8.518684 10.001251 2.141021 2.219815 28 H 7.163586 5.769382 6.458931 7.387689 6.089210 29 H 8.687746 6.476405 8.183640 3.462772 1.911770 30 H 4.973209 4.962130 5.490434 5.325802 5.020100 31 H 10.055810 9.622652 10.685343 3.704168 4.311113 32 H 10.292405 9.526921 10.830150 2.564988 3.790634 33 H 9.648007 8.335701 9.718974 3.056498 2.574232 34 H 7.703027 7.706146 8.503604 3.885932 4.339941 35 H 8.196866 8.046653 9.027576 3.242068 4.339870 36 H 8.727954 6.471522 7.898681 5.881804 4.305870 37 H 5.054337 4.964842 5.063303 7.149954 6.338355 38 H 10.946913 9.428368 11.009619 2.509718 2.628511 39 O 6.143047 5.251474 6.493812 4.635580 5.217920 40 H 6.091018 5.226968 6.401756 5.471978 6.037124 41 O 5.030955 6.157045 6.392944 6.161894 6.820394 42 H 5.865815 7.028456 7.303562 6.001222 6.849125 26 27 28 29 30 26 C 0.000000 27 C 1.536056 0.000000 28 H 7.189056 6.493565 0.000000 29 H 4.134320 2.912840 4.256996 0.000000 30 H 4.900756 5.035437 4.270777 4.284764 0.000000 31 H 1.090102 2.189037 7.361270 4.723953 5.273932 32 H 1.091980 2.147513 8.208809 4.886032 5.745599 33 H 2.169886 1.094146 5.622010 2.462432 4.715624 34 H 2.198887 3.112739 6.216424 4.401219 3.110172 35 H 2.200687 3.358156 7.583656 5.078757 4.121233 36 H 6.127329 5.007928 2.478837 2.423283 4.926124 37 H 6.676698 6.482599 2.480175 4.923882 2.443498 38 H 2.178615 1.091032 7.263291 3.512897 6.118745 39 O 5.736348 6.001781 7.858452 5.902041 4.340998 40 H 6.677857 6.934520 8.511444 6.721911 5.069002 41 O 6.090301 6.838960 8.086997 7.108118 3.893950 42 H 5.672594 6.601622 8.493826 7.263279 4.231485 31 32 33 34 35 31 H 0.000000 32 H 1.756272 0.000000 33 H 2.443733 3.042244 0.000000 34 H 2.383225 3.007624 3.148566 0.000000 35 H 2.809498 2.350035 3.910733 1.743715 0.000000 36 H 6.438334 7.033061 4.187862 5.932691 7.036116 37 H 6.858144 7.664987 5.808560 5.059548 6.393121 38 H 2.629536 2.399082 1.760442 4.096728 4.179045 39 O 6.633675 5.849628 6.460847 4.933731 4.128255 40 H 7.577879 6.744478 7.401633 5.859685 5.019116 41 O 6.645688 6.350270 7.115039 4.505763 4.046015 42 H 6.163943 5.846759 6.946234 4.163014 3.527879 36 37 38 39 40 36 H 0.000000 37 H 4.278975 0.000000 38 H 5.537850 7.472440 0.000000 39 O 7.598065 6.479477 6.852551 0.000000 40 H 8.333471 7.087295 7.760153 0.959867 0.000000 41 O 8.476648 6.059950 7.821375 2.724497 3.020435 42 H 8.768504 6.502238 7.542089 3.156237 3.555333 41 42 41 O 0.000000 42 H 0.959700 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3796131 0.2116622 0.1558780 Leave Link 202 at Sun Mar 4 08:59:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.0136549646 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032081506 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.0104468140 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 389.763 Ang**2 GePol: Cavity volume = 489.712 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152547191 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2048.9951920949 Hartrees. Leave Link 301 at Sun Mar 4 08:59:25 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44675 LenP2D= 96556. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 08:59:28 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 08:59:28 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000015 -0.000010 0.000053 Rot= 1.000000 0.000053 -0.000044 0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46153339685 Leave Link 401 at Sun Mar 4 08:59:37 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2855. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 1676 594. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-14 for 2216 2176. E= -1479.00504197570 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00504197570 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.96D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1479.00509072872 Delta-E= -0.000048753021 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00509072872 IErMin= 2 ErrMin= 5.59D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=9.25D-05 DE=-4.88D-05 OVMax= 4.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.11D+00 E= -1479.00509385734 Delta-E= -0.000003128616 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00509385734 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01-0.467D-01 0.106D+01 Coeff: -0.108D-01-0.467D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=2.44D-05 DE=-3.13D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.13D+00 1.12D+00 E= -1479.00509399917 Delta-E= -0.000000141831 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00509399917 IErMin= 4 ErrMin= 5.88D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 6.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.112D+00 0.522D+00 0.586D+00 Coeff: 0.298D-02-0.112D+00 0.522D+00 0.586D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.38D-05 DE=-1.42D-07 OVMax= 5.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.14D+00 1.20D+00 7.38D-01 E= -1479.00509403595 Delta-E= -0.000000036786 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00509403595 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.437D-01 0.914D-01 0.246D+00 0.704D+00 Coeff: 0.265D-02-0.437D-01 0.914D-01 0.246D+00 0.704D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=4.97D-06 DE=-3.68D-08 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.82D-01 8.06D-01 E= -1479.00509403886 Delta-E= -0.000000002903 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00509403886 IErMin= 6 ErrMin= 3.12D-07 ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.451D-02-0.130D-01 0.304D-01 0.216D+00 0.770D+00 Coeff: 0.582D-03-0.451D-02-0.130D-01 0.304D-01 0.216D+00 0.770D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.56D-06 DE=-2.90D-09 OVMax= 3.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.14D+00 1.22D+00 7.91D-01 8.65D-01 CP: 9.79D-01 E= -1479.00509403920 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00509403920 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04 0.405D-02-0.190D-01-0.188D-01 0.665D-02 0.350D+00 Coeff-Com: 0.677D+00 Coeff: -0.895D-04 0.405D-02-0.190D-01-0.188D-01 0.665D-02 0.350D+00 Coeff: 0.677D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.47D-09 MaxDP=3.44D-07 DE=-3.49D-10 OVMax= 1.08D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00509404 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0036 KE= 1.473733432717D+03 PE=-7.577458876647D+03 EE= 2.575725157796D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 09:13:47 2018, MaxMem= 3087007744 cpu: 10146.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 09:13:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55136904D+02 Leave Link 801 at Sun Mar 4 09:13:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 09:13:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 09:13:48 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 09:13:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 09:13:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44675 LenP2D= 96556. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 09:14:11 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 09:14:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 09:18:56 2018, MaxMem= 3087007744 cpu: 3419.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.57440365D-01-1.52240328D-01 1.40808495D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000021903 -0.000031113 -0.000102333 2 6 -0.000025462 0.000017716 -0.000025146 3 6 -0.000096189 0.000176487 -0.000018094 4 6 0.000023654 -0.000124055 -0.000078461 5 6 -0.000112585 0.000183769 0.000006852 6 6 0.000014023 -0.000122692 -0.000055119 7 6 -0.000060282 0.000035029 -0.000050716 8 8 -0.000012360 -0.000017244 -0.000069355 9 14 -0.000013815 0.000002351 0.000008738 10 1 -0.000000287 -0.000002207 -0.000006157 11 6 0.000005220 -0.000034743 0.000004549 12 6 -0.000001534 -0.000025856 -0.000021815 13 6 0.000038757 -0.000005970 0.000030357 14 6 -0.000014788 0.000070403 -0.000006493 15 6 0.000117591 -0.000082642 0.000060574 16 6 0.000002652 0.000082253 0.000004785 17 6 0.000136371 -0.000073067 0.000073108 18 6 0.000080251 0.000005534 0.000033769 19 1 -0.000003758 0.000013646 -0.000001161 20 1 0.000010567 -0.000013607 0.000008110 21 1 -0.000000747 0.000013411 -0.000002948 22 1 0.000013892 -0.000014389 0.000006838 23 1 0.000007352 0.000000731 0.000003536 24 1 0.000001791 -0.000006846 -0.000002109 25 1 -0.000000983 -0.000000557 -0.000004615 26 6 0.000017038 -0.000063555 0.000074200 27 6 -0.000004262 -0.000025511 0.000061722 28 1 -0.000006014 0.000003232 -0.000003083 29 1 -0.000022822 0.000020781 0.000006102 30 1 0.000016746 -0.000017035 -0.000004532 31 1 -0.000000341 -0.000002693 0.000011458 32 1 0.000004581 -0.000010591 0.000008292 33 1 -0.000002943 0.000002257 0.000004481 34 1 -0.000002619 -0.000000096 -0.000000543 35 1 0.000004501 -0.000003916 -0.000000645 36 1 -0.000026336 0.000022812 -0.000001963 37 1 0.000015098 -0.000015838 -0.000012207 38 1 -0.000000076 -0.000003635 0.000008005 39 8 -0.000030695 0.000015596 0.000010068 40 1 0.000002415 -0.000000200 0.000006444 41 8 -0.000045853 0.000026476 0.000034231 42 1 -0.000005846 0.000005573 0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183769 RMS 0.000045184 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 09:18:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 300 Point Number: 207 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440336 -0.272592 -1.201346 2 6 1.604088 -0.427545 0.629905 3 6 2.794613 -0.105048 1.285741 4 6 0.544993 -0.905415 1.406769 5 6 2.918162 -0.239580 2.661344 6 6 0.668490 -1.042496 2.781864 7 6 1.854149 -0.707267 3.416897 8 8 -0.330786 -0.522295 -1.153449 9 14 -1.663385 0.358773 -1.320928 10 1 1.121176 1.015171 -1.662813 11 6 1.523581 -1.901312 -2.090096 12 6 3.253933 0.003865 -1.663356 13 6 -2.374244 0.959445 0.289081 14 6 -3.494417 0.363683 0.873335 15 6 -1.752558 2.007494 0.974826 16 6 -3.977683 0.799352 2.100724 17 6 -2.230894 2.447722 2.200448 18 6 -3.346233 1.842031 2.764758 19 1 -3.995275 -0.446143 0.355888 20 1 -0.877457 2.485681 0.545616 21 1 -4.849013 0.328135 2.538534 22 1 -1.735041 3.260406 2.716356 23 1 -3.722375 2.183875 3.721027 24 1 3.193133 0.376462 -2.694394 25 1 3.769761 0.779089 -1.098639 26 6 2.960263 -2.249693 -2.479900 27 6 3.917732 -1.360049 -1.672896 28 1 1.948920 -0.809805 4.490496 29 1 3.649381 0.255374 0.736053 30 1 -0.386694 -1.169573 0.933108 31 1 3.165175 -3.309216 -2.325805 32 1 3.109736 -2.043103 -3.541691 33 1 4.016759 -1.744255 -0.653223 34 1 1.083689 -2.616901 -1.394205 35 1 0.846374 -1.846853 -2.940572 36 1 3.852893 0.023676 3.139633 37 1 -0.173369 -1.408892 3.355484 38 1 4.914117 -1.356726 -2.117370 39 8 -1.243372 1.647155 -2.256939 40 1 -1.918696 2.309470 -2.420101 41 8 -2.862532 -0.529292 -2.003406 42 1 -2.605374 -1.169953 -2.670075 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.02454 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. Point Number208 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 09:18:56 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440073 -0.272966 -1.202595 2 6 0 1.603215 -0.426937 0.628730 3 6 0 2.791843 -0.099459 1.285495 4 6 0 0.545509 -0.909418 1.404631 5 6 0 2.914858 -0.233652 2.661185 6 6 0 0.668565 -1.046386 2.779770 7 6 0 1.852300 -0.706177 3.415777 8 8 0 -0.331063 -0.522707 -1.155076 9 14 0 -1.663576 0.358815 -1.320819 10 1 0 1.121014 1.014434 -1.665176 11 6 0 1.523727 -1.902385 -2.089906 12 6 0 3.253859 0.003042 -1.664017 13 6 0 -2.373014 0.959197 0.289926 14 6 0 -3.494946 0.365841 0.873229 15 6 0 -1.748862 2.005023 0.976835 16 6 0 -3.977607 0.801760 2.100772 17 6 0 -2.226530 2.445439 2.202645 18 6 0 -3.343732 1.842227 2.765945 19 1 0 -3.997671 -0.442263 0.354909 20 1 0 -0.872337 2.481298 0.548392 21 1 0 -4.850333 0.332423 2.537821 22 1 0 -1.728732 3.256334 2.719494 23 1 0 -3.719397 2.184249 3.722337 24 1 0 3.193650 0.374097 -2.695650 25 1 0 3.769458 0.779046 -1.100195 26 6 0 2.960807 -2.251681 -2.477555 27 6 0 3.917602 -1.360882 -1.670987 28 1 0 1.946681 -0.808567 4.489424 29 1 0 3.645462 0.264722 0.736468 30 1 0 -0.384752 -1.177197 0.930134 31 1 0 3.165322 -3.310984 -2.321430 32 1 0 3.111520 -2.046925 -3.539529 33 1 0 4.015694 -1.743457 -0.650604 34 1 0 1.082572 -2.617279 -1.394120 35 1 0 0.847656 -1.848213 -2.941312 36 1 0 3.848045 0.033594 3.140276 37 1 0 -0.172118 -1.416554 3.352694 38 1 0 4.914388 -1.358270 -2.114561 39 8 0 -1.244005 1.647467 -2.256680 40 1 0 -1.918971 2.310598 -2.417996 41 8 0 -2.863617 -0.528602 -2.002575 42 1 0 -2.607350 -1.168531 -2.670288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.845012 0.000000 3 C 2.836895 1.396932 0.000000 4 C 2.828948 1.397696 2.390867 0.000000 5 C 4.135859 2.426652 1.387683 2.765755 0.000000 6 C 4.129483 2.425750 2.763664 1.387411 2.391742 7 C 4.656926 2.812055 2.406024 2.407015 1.386260 8 O 1.789289 2.632976 3.985984 2.733135 5.018307 9 Si 3.169506 3.884594 5.182050 3.730490 6.096674 10 H 1.404699 2.751739 3.569157 3.668259 4.846957 11 C 1.857236 3.094227 4.031376 3.762271 5.224249 12 C 1.891801 2.857656 2.987237 4.193370 4.344919 13 C 4.276152 4.224518 5.365413 3.640339 5.916701 14 C 5.391803 5.165222 6.317451 4.270123 6.681449 15 C 4.484245 4.155963 5.014192 3.733780 5.440495 16 C 6.435723 5.901032 6.877669 4.885829 6.992297 17 C 5.694679 5.039316 5.701030 4.424488 5.815639 18 C 6.565679 5.847143 6.603572 4.954889 6.594710 19 H 5.658935 5.607596 6.861560 4.686218 7.290095 20 H 3.999896 3.820031 4.542008 3.773644 5.116413 21 H 7.343461 6.772706 7.756140 5.651673 7.786774 22 H 6.154679 5.388846 5.809759 4.924889 5.809159 23 H 7.544070 6.687219 7.317771 5.756037 7.140422 24 H 2.392266 3.771292 4.029295 5.047016 5.398404 25 H 2.557978 3.022613 2.723787 4.418022 3.987967 26 C 2.802404 3.849903 4.338335 4.765155 5.520978 27 C 2.746107 3.393721 3.405776 4.586313 4.587359 28 H 5.739564 3.894685 3.388554 3.389602 2.147173 29 H 2.985433 2.158883 1.078297 3.381532 2.118182 30 H 2.948924 2.146101 3.373212 1.078072 3.843727 31 H 3.668491 4.411502 4.843892 5.149221 5.861669 32 H 3.376674 4.719504 5.213029 5.685337 6.463396 33 H 3.016763 3.031497 2.819401 4.118471 3.802539 34 H 2.379137 3.026646 4.054795 3.322384 5.048213 35 H 2.419814 3.916132 4.970302 4.456439 6.186122 36 H 4.975222 3.399885 2.138569 3.848179 1.082491 37 H 4.965643 3.398696 3.846182 2.137083 3.377404 38 H 3.752390 4.399647 4.201212 5.627903 5.298173 39 O 3.464598 4.553614 5.646842 4.810949 6.709705 40 H 4.408535 5.402076 6.458791 5.572669 7.459034 41 O 4.384869 5.185238 6.555898 4.834896 7.431583 42 H 4.397476 5.400216 6.778083 5.158742 7.732618 6 7 8 9 10 6 C 0.000000 7 C 1.386173 0.000000 8 O 4.093472 5.068870 0.000000 9 Si 4.922226 5.994243 1.606282 0.000000 10 H 4.920288 5.413997 2.175208 2.881381 0.000000 11 C 5.017747 5.643707 2.493524 3.982891 2.974963 12 C 5.247122 5.317111 3.658839 4.942219 2.360497 13 C 4.412810 5.513411 2.907513 1.859639 4.004211 14 C 4.792088 6.017210 3.861825 2.857939 5.307660 15 C 4.290178 5.125175 3.597863 2.827806 4.024634 16 C 5.046147 6.163679 5.064785 4.154302 6.342202 17 C 4.572471 5.295398 4.865900 4.133487 5.311672 18 C 4.943966 5.823693 5.481194 4.661016 6.344606 19 H 5.293267 6.607627 3.966175 2.982916 5.692420 20 H 4.449492 5.079915 3.495544 2.936826 3.320394 21 H 5.693671 6.839210 5.898520 5.004520 7.333983 22 H 4.925857 5.386103 5.589895 4.972323 5.689684 23 H 5.529887 6.284295 6.526682 5.743869 7.336439 24 H 6.194680 6.349469 3.949840 5.048074 2.401610 25 H 5.291679 5.125953 4.302540 5.453727 2.718248 26 C 5.860595 6.192636 3.946481 5.434855 3.835662 27 C 5.519456 5.528950 4.361177 5.850601 3.669206 28 H 2.147802 1.082640 6.093457 6.939428 6.471797 29 H 3.841354 3.367013 4.473336 5.694486 3.564099 30 H 2.132544 3.377083 2.186170 3.010235 3.715671 31 H 6.114282 6.436194 4.621643 6.147106 4.828986 32 H 6.848550 7.194409 4.456482 5.788938 4.104538 33 H 4.843207 4.721407 4.543019 6.092853 4.124863 34 H 4.478892 5.232582 2.538255 4.050165 3.642017 35 H 5.779773 6.536524 2.517336 3.715273 3.146107 36 H 3.377190 2.146197 6.018676 7.098247 5.611694 37 H 1.082596 2.146365 4.598284 5.217098 5.723715 38 H 6.486814 6.355017 5.397549 6.844562 4.496817 39 O 6.023338 6.877756 2.599356 1.646968 2.518714 40 H 6.706821 7.573396 3.484829 2.253548 3.389437 41 O 5.967851 7.185399 2.670603 1.640853 4.286267 42 H 6.360006 7.559262 2.809704 2.246010 4.435795 11 12 13 14 15 11 C 0.000000 12 C 2.608714 0.000000 13 C 5.388584 6.032730 0.000000 14 C 6.253966 7.219115 1.396799 0.000000 15 C 5.948325 6.000771 1.398271 2.397178 0.000000 16 C 7.425555 8.191807 2.424597 1.389190 2.770989 17 C 7.168961 7.138000 2.426699 2.775060 1.387351 18 C 7.829020 8.156922 2.802268 2.405193 2.402296 19 H 6.212480 7.540494 2.146584 1.083706 3.381293 20 H 5.649638 5.297358 2.153051 3.385079 1.085679 21 H 8.187727 9.134653 3.403379 2.146872 3.854010 22 H 7.766673 7.390893 3.405106 3.857870 2.145471 23 H 8.830238 9.077267 3.885222 3.387389 3.384215 24 H 2.887549 1.097986 6.343797 7.581180 6.369890 25 H 3.634957 1.089000 6.300386 7.539013 6.022370 26 C 1.528882 2.414849 6.813100 7.730196 7.227263 27 C 2.489851 1.516869 6.985686 8.024992 7.102753 28 H 6.683032 6.342891 6.278578 6.638329 5.823368 29 H 4.145660 2.446254 6.074846 7.142434 5.673197 30 H 3.645385 4.621913 2.987847 3.472392 3.462586 31 H 2.175452 3.379762 7.465038 8.251307 7.955356 32 H 2.154851 2.782116 7.333594 8.302967 7.774261 33 H 2.882144 2.158161 7.000324 7.948643 7.066100 34 H 1.090784 3.413710 5.250549 5.915535 5.916429 35 H 1.088530 3.293697 5.356786 6.189584 6.077928 36 H 6.041959 4.840994 6.905275 7.692166 6.316042 37 H 5.721348 6.238587 4.457431 4.512855 4.453989 38 H 3.434131 2.193973 8.016136 9.089354 8.078823 39 O 4.504398 4.825574 2.869422 4.062713 3.292165 40 H 5.450599 5.714147 3.060274 4.134966 3.412798 41 O 4.598227 6.149861 2.776652 3.077151 4.066795 42 H 4.235703 6.061265 3.653081 3.962150 4.910188 16 17 18 19 20 16 C 0.000000 17 C 2.403816 0.000000 18 C 1.388101 1.388997 0.000000 19 H 2.143836 3.858742 3.385206 0.000000 20 H 3.856610 2.138148 3.381383 4.283966 0.000000 21 H 1.083023 3.385487 2.145086 2.468254 4.939631 22 H 3.386029 1.082815 2.147110 4.941556 2.459223 23 H 2.146491 2.146238 1.082954 4.279670 4.274099 24 H 8.638027 7.593557 8.644177 7.854137 5.612162 25 H 8.382347 7.045389 8.165468 7.996076 5.211695 26 C 8.855856 8.418770 9.165238 7.727695 6.800767 27 C 9.013187 8.200212 9.092484 8.221902 6.529281 28 H 6.587565 5.764860 6.163243 7.250084 5.856774 29 H 7.762791 6.433156 7.446888 7.685239 5.035781 30 H 4.265592 4.258512 4.608978 3.731514 3.710532 31 H 9.353715 9.092620 9.736773 8.167058 7.621621 32 H 9.496511 9.035965 9.826229 8.263303 7.286083 33 H 8.828424 8.040725 8.870800 8.180354 6.571072 34 H 7.036300 7.036903 7.535616 5.796436 5.795732 35 H 7.465128 7.371998 7.984977 6.026522 5.820745 36 H 7.931676 6.602774 7.425156 8.339063 5.915329 37 H 4.579298 4.523076 4.585091 4.956896 4.852593 38 H 10.074837 9.170561 10.112323 9.293124 7.437727 39 O 5.212984 4.635483 5.447344 4.332442 2.949889 40 H 5.189782 4.632828 5.396532 4.425860 3.150244 41 O 4.455143 5.189863 5.346973 2.617492 4.419517 42 H 5.340661 6.078756 6.257758 3.407678 5.166374 21 22 23 24 25 21 H 0.000000 22 H 4.280964 0.000000 23 H 2.472115 2.473420 0.000000 24 H 9.596699 7.865172 9.605074 0.000000 25 H 9.366720 7.138423 9.017448 1.743851 0.000000 26 C 9.635638 8.907263 10.136137 2.645088 3.425835 27 C 9.872085 8.513291 9.998984 2.141073 2.219694 28 H 7.163101 5.758883 6.453667 7.387755 6.089899 29 H 8.684929 6.462516 8.175644 3.463456 1.911344 30 H 4.980464 4.966316 5.496869 5.325204 5.020617 31 H 10.056713 9.617295 10.682887 3.704141 4.311002 32 H 10.294979 9.525123 10.830464 2.565195 3.790692 33 H 9.647890 8.327900 9.714995 3.056470 2.574060 34 H 7.704562 7.702246 8.502454 3.885739 4.340596 35 H 8.200192 8.046049 9.029006 3.240787 4.339254 36 H 8.724336 6.454732 7.888618 5.882364 4.306213 37 H 5.060498 4.965871 5.068097 7.149636 6.339157 38 H 10.947735 9.423042 11.007319 2.509920 2.628292 39 O 6.141840 5.252212 6.493409 4.637559 5.217895 40 H 6.088200 5.227276 6.400093 5.474123 6.036595 41 O 5.030269 6.157244 6.392695 6.163255 6.820699 42 H 5.865853 7.028595 7.303659 6.002662 6.849959 26 27 28 29 30 26 C 0.000000 27 C 1.536076 0.000000 28 H 7.186781 6.491553 0.000000 29 H 4.138958 2.917617 4.257051 0.000000 30 H 4.894858 5.030888 4.270833 4.284771 0.000000 31 H 1.090102 2.189040 7.357643 4.729370 5.265809 32 H 1.091983 2.147527 8.206976 4.890087 5.740926 33 H 2.169983 1.094152 5.619139 2.468567 4.709917 34 H 2.198923 3.113292 6.215643 4.406103 3.103069 35 H 2.200742 3.357944 7.583176 5.081169 4.117911 36 H 6.129412 5.009756 2.478834 2.423376 4.926187 37 H 6.671167 6.478140 2.480144 4.923946 2.443625 38 H 2.178630 1.091030 7.260997 3.517476 6.114233 39 O 5.738692 6.002949 7.856367 5.897271 4.344287 40 H 6.680582 6.935660 8.507932 6.715591 5.072328 41 O 6.092498 6.840145 8.084764 7.106324 3.894385 42 H 5.675803 6.603833 8.492953 7.263460 4.231200 31 32 33 34 35 31 H 0.000000 32 H 1.756275 0.000000 33 H 2.443754 3.042287 0.000000 34 H 2.383061 3.007442 3.149538 0.000000 35 H 2.809899 2.349985 3.910855 1.743689 0.000000 36 H 6.440694 7.034971 4.190082 5.935968 7.037701 37 H 6.850041 7.660443 5.802675 5.054527 6.390680 38 H 2.629661 2.398982 1.760452 4.097189 4.178741 39 O 6.635706 5.853617 6.460827 4.934068 4.130804 40 H 7.580340 6.749199 7.401303 5.860167 5.022329 41 O 6.647664 6.353723 7.115380 4.506129 4.049216 42 H 6.167297 5.850866 6.947977 4.164493 3.531641 36 37 38 39 40 36 H 0.000000 37 H 4.278991 0.000000 38 H 5.539646 7.467719 0.000000 39 O 7.593464 6.480914 6.854229 0.000000 40 H 8.326921 7.088302 7.761924 0.959867 0.000000 41 O 8.474160 6.059005 7.822932 2.724517 3.020925 42 H 8.768117 6.501399 7.544626 3.155888 3.555539 41 42 41 O 0.000000 42 H 0.959699 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3796729 0.2117332 0.1559427 Leave Link 202 at Sun Mar 4 09:18:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.1483111967 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032094125 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.1451017842 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.71D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 389.773 Ang**2 GePol: Cavity volume = 489.730 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152537148 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.1298480694 Hartrees. Leave Link 301 at Sun Mar 4 09:18:57 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44681 LenP2D= 96571. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 09:19:00 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 09:19:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 -0.000010 0.000053 Rot= 1.000000 0.000051 -0.000042 0.000043 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46155720491 Leave Link 401 at Sun Mar 4 09:19:09 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2527 672. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1562. Iteration 1 A^-1*A deviation from orthogonality is 7.70D-15 for 2215 2175. E= -1479.00505970804 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00505970804 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 3.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=5.02D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1479.00510820392 Delta-E= -0.000048495882 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00510820392 IErMin= 2 ErrMin= 5.53D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-07 BMatP= 3.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.28D-05 DE=-4.85D-05 OVMax= 4.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.11D+00 E= -1479.00511131744 Delta-E= -0.000003113521 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00511131744 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 9.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01-0.469D-01 0.106D+01 Coeff: -0.108D-01-0.469D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=2.47D-05 DE=-3.11D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00511145896 Delta-E= -0.000000141517 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00511145896 IErMin= 4 ErrMin= 5.90D-06 ErrMax= 5.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.112D+00 0.521D+00 0.588D+00 Coeff: 0.298D-02-0.112D+00 0.521D+00 0.588D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.41D-05 DE=-1.42D-07 OVMax= 5.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.13D+00 1.20D+00 7.38D-01 E= -1479.00511149520 Delta-E= -0.000000036241 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00511149520 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.438D-01 0.916D-01 0.247D+00 0.702D+00 Coeff: 0.265D-02-0.438D-01 0.916D-01 0.247D+00 0.702D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=4.96D-06 DE=-3.62D-08 OVMax= 1.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.82D-01 8.07D-01 E= -1479.00511149813 Delta-E= -0.000000002936 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00511149813 IErMin= 6 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.446D-02-0.130D-01 0.303D-01 0.215D+00 0.772D+00 Coeff: 0.579D-03-0.446D-02-0.130D-01 0.303D-01 0.215D+00 0.772D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.45D-06 DE=-2.94D-09 OVMax= 3.59D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.91D-01 8.64D-01 CP: 9.83D-01 E= -1479.00511149828 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00511149828 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.404D-02-0.190D-01-0.189D-01 0.663D-02 0.350D+00 Coeff-Com: 0.678D+00 Coeff: -0.894D-04 0.404D-02-0.190D-01-0.189D-01 0.663D-02 0.350D+00 Coeff: 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=3.31D-07 DE=-1.42D-10 OVMax= 1.14D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00511150 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0036 KE= 1.473733354899D+03 PE=-7.577729081814D+03 EE= 2.575860767347D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 09:33:21 2018, MaxMem= 3087007744 cpu: 10175.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 09:33:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55503481D+02 Leave Link 801 at Sun Mar 4 09:33:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 09:33:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 09:33:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 09:33:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 09:33:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44681 LenP2D= 96571. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sun Mar 4 09:33:45 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 09:33:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 09:38:30 2018, MaxMem= 3087007744 cpu: 3422.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.57835383D-01-1.52036777D-01 1.41755446D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000021214 -0.000031452 -0.000101627 2 6 -0.000025256 0.000017717 -0.000024219 3 6 -0.000097694 0.000176570 -0.000018219 4 6 0.000024058 -0.000122973 -0.000078605 5 6 -0.000114723 0.000184089 0.000007911 6 6 0.000014403 -0.000121438 -0.000054439 7 6 -0.000061100 0.000035974 -0.000050914 8 8 -0.000012211 -0.000016699 -0.000069210 9 14 -0.000012663 0.000004150 0.000007685 10 1 -0.000000211 -0.000002204 -0.000006157 11 6 0.000004879 -0.000034955 0.000005074 12 6 -0.000001151 -0.000026600 -0.000021306 13 6 0.000038749 -0.000005931 0.000029594 14 6 -0.000013776 0.000068759 -0.000006245 15 6 0.000116011 -0.000081926 0.000059942 16 6 0.000004177 0.000079435 0.000005255 17 6 0.000135355 -0.000073494 0.000072629 18 6 0.000080569 0.000002877 0.000034658 19 1 -0.000003694 0.000013299 -0.000001184 20 1 0.000010511 -0.000012909 0.000007826 21 1 -0.000000755 0.000012919 -0.000002754 22 1 0.000013826 -0.000014199 0.000006831 23 1 0.000007364 0.000000435 0.000003659 24 1 0.000001830 -0.000006803 -0.000002137 25 1 -0.000000970 -0.000000677 -0.000004079 26 6 0.000016243 -0.000063628 0.000073695 27 6 -0.000004419 -0.000026513 0.000061035 28 1 -0.000006110 0.000003323 -0.000003065 29 1 -0.000023721 0.000020722 0.000006237 30 1 0.000017351 -0.000016926 -0.000004428 31 1 -0.000000399 -0.000002882 0.000011320 32 1 0.000004466 -0.000010484 0.000008101 33 1 -0.000002857 0.000001977 0.000004470 34 1 -0.000002633 -0.000000108 -0.000000324 35 1 0.000004394 -0.000003964 -0.000000554 36 1 -0.000027172 0.000022645 -0.000002120 37 1 0.000015654 -0.000015506 -0.000012433 38 1 -0.000000084 -0.000003720 0.000007862 39 8 -0.000028481 0.000016902 0.000010766 40 1 0.000002281 0.000000082 0.000006311 41 8 -0.000045034 0.000028350 0.000031988 42 1 -0.000005792 0.000005766 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184089 RMS 0.000045052 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 09:38:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 300 Point Number: 208 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440073 -0.272966 -1.202595 2 6 1.603215 -0.426937 0.628730 3 6 2.791843 -0.099459 1.285495 4 6 0.545509 -0.909418 1.404631 5 6 2.914858 -0.233652 2.661185 6 6 0.668565 -1.046386 2.779770 7 6 1.852300 -0.706177 3.415777 8 8 -0.331063 -0.522707 -1.155076 9 14 -1.663576 0.358815 -1.320819 10 1 1.121014 1.014434 -1.665176 11 6 1.523727 -1.902385 -2.089906 12 6 3.253859 0.003042 -1.664017 13 6 -2.373014 0.959197 0.289926 14 6 -3.494946 0.365841 0.873229 15 6 -1.748862 2.005023 0.976835 16 6 -3.977607 0.801760 2.100772 17 6 -2.226530 2.445439 2.202645 18 6 -3.343732 1.842227 2.765945 19 1 -3.997671 -0.442263 0.354909 20 1 -0.872337 2.481298 0.548392 21 1 -4.850333 0.332423 2.537821 22 1 -1.728732 3.256334 2.719494 23 1 -3.719397 2.184249 3.722337 24 1 3.193650 0.374097 -2.695650 25 1 3.769458 0.779046 -1.100195 26 6 2.960807 -2.251681 -2.477555 27 6 3.917602 -1.360882 -1.670987 28 1 1.946681 -0.808567 4.489424 29 1 3.645462 0.264722 0.736468 30 1 -0.384752 -1.177197 0.930134 31 1 3.165322 -3.310984 -2.321430 32 1 3.111520 -2.046925 -3.539529 33 1 4.015694 -1.743457 -0.650604 34 1 1.082572 -2.617279 -1.394120 35 1 0.847656 -1.848213 -2.941312 36 1 3.848045 0.033594 3.140276 37 1 -0.172118 -1.416554 3.352694 38 1 4.914388 -1.358270 -2.114561 39 8 -1.244005 1.647467 -2.256680 40 1 -1.918971 2.310598 -2.417996 41 8 -2.863617 -0.528602 -2.002575 42 1 -2.607350 -1.168531 -2.670288 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.13604 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. Point Number209 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 09:38:30 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439818 -0.273346 -1.203838 2 6 0 1.602333 -0.426324 0.627561 3 6 0 2.789027 -0.093838 1.285263 4 6 0 0.546035 -0.913419 1.402492 5 6 0 2.911494 -0.227685 2.661043 6 6 0 0.668641 -1.050262 2.777678 7 6 0 1.850419 -0.705060 3.414666 8 8 0 -0.331338 -0.523107 -1.156702 9 14 0 -1.663753 0.358882 -1.320723 10 1 0 1.120876 1.013689 -1.667545 11 6 0 1.523861 -1.903468 -2.089698 12 6 0 3.253801 0.002189 -1.664660 13 6 0 -2.371788 0.958954 0.290755 14 6 0 -3.495436 0.367955 0.873126 15 6 0 -1.745213 2.002574 0.978822 16 6 0 -3.977483 0.804086 2.100838 17 6 0 -2.222200 2.443135 2.204840 18 6 0 -3.341212 1.842346 2.767154 19 1 0 -3.999999 -0.438437 0.353934 20 1 0 -0.867310 2.476992 0.551125 21 1 0 -4.851571 0.336591 2.537140 22 1 0 -1.722487 3.252253 2.722627 23 1 0 -3.716389 2.184511 3.723687 24 1 0 3.194196 0.371729 -2.696877 25 1 0 3.769185 0.778947 -1.101711 26 6 0 2.961326 -2.253678 -2.475225 27 6 0 3.917469 -1.361750 -1.669094 28 1 0 1.944400 -0.807292 4.488362 29 1 0 3.641474 0.274127 0.736907 30 1 0 -0.382775 -1.184836 0.927153 31 1 0 3.165439 -3.312762 -2.317101 32 1 0 3.113257 -2.050732 -3.537376 33 1 0 4.014637 -1.742717 -0.648014 34 1 0 1.081470 -2.617657 -1.393990 35 1 0 0.848900 -1.849605 -2.942011 36 1 0 3.843108 0.043574 3.140942 37 1 0 -0.170851 -1.424204 3.349900 38 1 0 4.914648 -1.359848 -2.111780 39 8 0 -1.244593 1.647816 -2.256406 40 1 0 -1.919201 2.311748 -2.415913 41 8 0 -2.864683 -0.527864 -2.001793 42 1 0 -2.609305 -1.167047 -2.670557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844949 0.000000 3 C 2.836937 1.396911 0.000000 4 C 2.828693 1.397693 2.390913 0.000000 5 C 4.135846 2.426605 1.387691 2.765787 0.000000 6 C 4.129259 2.425713 2.763709 1.387405 2.391784 7 C 4.656775 2.811974 2.406021 2.407005 1.386260 8 O 1.789301 2.632877 3.985491 2.733423 5.017810 9 Si 3.169468 3.883256 5.179128 3.730659 6.093555 10 H 1.404709 2.751899 3.567691 3.670057 4.846029 11 C 1.857178 3.093801 4.033084 3.759220 5.225258 12 C 1.891774 2.857490 2.987856 4.192584 4.345311 13 C 4.275595 4.222093 5.360170 3.640801 5.910960 14 C 5.392753 5.165117 6.314870 4.272662 6.678338 15 C 4.481990 4.150782 5.004815 3.732604 5.430363 16 C 6.436528 5.900745 6.874379 4.888735 6.988304 17 C 5.692866 5.034745 5.691594 4.424177 5.804844 18 C 6.565301 5.844943 6.597321 4.956534 6.587308 19 H 5.660876 5.609023 6.861267 4.689510 7.289438 20 H 3.995884 3.812377 4.529561 3.770578 5.103567 21 H 7.344965 6.773581 7.754431 5.655449 7.784532 22 H 6.152003 5.382904 5.797939 4.923594 5.795476 23 H 7.543741 6.685152 7.311445 5.757897 7.132794 24 H 2.392306 3.771313 4.029683 5.046701 5.398752 25 H 2.558065 3.022963 2.723988 4.418578 3.988391 26 C 2.802343 3.848813 4.340030 4.760947 5.521628 27 C 2.745877 3.392565 3.407228 4.582816 4.587829 28 H 5.739412 3.894603 3.388548 3.389584 2.147164 29 H 2.985549 2.158862 1.078313 3.381569 2.118250 30 H 2.948523 2.146101 3.373254 1.078101 3.843790 31 H 3.668129 4.409746 4.845635 5.143296 5.862091 32 H 3.377114 4.718929 5.214633 5.682113 6.464101 33 H 3.016236 3.029718 2.821077 4.113819 3.802907 34 H 2.379153 3.026534 4.057562 3.318347 5.050173 35 H 2.419716 3.916023 4.971585 4.454535 6.187014 36 H 4.975274 3.399848 2.138578 3.848211 1.082492 37 H 4.965407 3.398687 3.846229 2.137106 3.377430 38 H 3.752238 4.398509 4.202492 5.624427 5.298514 39 O 3.464798 4.552396 5.643303 4.811841 6.706107 40 H 4.408497 5.400090 6.453910 5.573089 7.453846 41 O 4.385230 5.184404 6.554201 4.834337 7.429426 42 H 4.398337 5.400384 6.778073 5.158511 7.732244 6 7 8 9 10 6 C 0.000000 7 C 1.386188 0.000000 8 O 4.093555 5.068587 0.000000 9 Si 4.921650 5.992102 1.606280 0.000000 10 H 4.921831 5.414352 2.175230 2.881530 0.000000 11 C 5.015048 5.642770 2.493520 3.983771 2.974965 12 C 5.246434 5.316883 3.658850 4.942455 2.360616 13 C 4.412023 5.509518 2.907760 1.859639 4.004576 14 C 4.793558 6.015726 3.863380 2.857992 5.308702 15 C 4.287468 5.117928 3.597022 2.827767 4.024377 16 C 5.048087 6.161826 5.066298 4.154351 6.343336 17 C 4.570440 5.287819 4.865584 4.133469 5.311764 18 C 4.944311 5.819070 5.481911 4.661037 6.345349 19 H 5.295759 6.608067 3.968407 2.982991 5.693716 20 H 4.445020 5.070638 3.493498 2.936754 3.319132 21 H 5.696837 6.838987 5.900513 5.004577 7.335391 22 H 4.922617 5.376328 5.589081 4.972295 5.689419 23 H 5.530568 6.279687 6.527477 5.743893 7.337257 24 H 6.194452 6.349501 3.949970 5.049122 2.402144 25 H 5.292357 5.126559 4.302634 5.453552 2.718237 26 C 5.856415 6.190569 3.946520 5.435964 3.836051 27 C 5.515948 5.527075 4.360990 5.850810 3.669284 28 H 2.147798 1.082639 6.093151 6.937161 6.472199 29 H 3.841417 3.367058 4.472647 5.690910 3.561146 30 H 2.132610 3.377138 2.187003 3.012792 3.718459 31 H 6.108165 6.432927 4.621272 6.147750 4.829113 32 H 6.845217 7.192808 4.457184 5.791340 4.105670 33 H 4.838444 4.718680 4.542435 6.092074 4.124448 34 H 4.475485 5.231872 2.537612 4.049864 3.641848 35 H 5.778087 6.536082 2.517914 3.717448 3.145900 36 H 3.377229 2.146203 6.018046 7.094462 5.610100 37 H 1.082598 2.146368 4.598608 5.217554 5.725962 38 H 6.483148 6.352941 5.397470 6.845083 4.497080 39 O 6.023462 6.875768 2.599286 1.646982 2.518793 40 H 6.706223 7.570127 3.484727 2.253526 3.389259 41 O 5.966626 7.183426 2.670588 1.640856 4.286349 42 H 6.359390 7.558605 2.809902 2.246015 4.435751 11 12 13 14 15 11 C 0.000000 12 C 2.608617 0.000000 13 C 5.388515 6.032105 0.000000 14 C 6.255480 7.219858 1.396790 0.000000 15 C 5.946412 5.998306 1.398276 2.397172 0.000000 16 C 7.426724 8.192282 2.424592 1.389193 2.770979 17 C 7.167216 7.135673 2.426704 2.775061 1.387347 18 C 7.828733 8.156062 2.802270 2.405193 2.402294 19 H 6.215358 7.542313 2.146570 1.083703 3.381284 20 H 5.646244 5.293194 2.153064 3.385080 1.085684 21 H 8.189726 9.135863 3.403367 2.146865 3.854000 22 H 7.763936 7.387465 3.405116 3.857872 2.145476 23 H 8.829906 9.076363 3.885224 3.387387 3.384216 24 H 2.887076 1.097990 6.344364 7.582619 6.369315 25 H 3.634962 1.088983 6.299437 7.539470 6.019507 26 C 1.528917 2.414848 6.812764 7.731377 7.224792 27 C 2.489925 1.516841 6.984370 8.025330 7.099021 28 H 6.682016 6.342671 6.274473 6.636487 5.815966 29 H 4.149205 2.447808 6.068555 7.138827 5.662371 30 H 3.640478 4.620737 2.992826 3.478899 3.466769 31 H 2.175454 3.379702 7.463869 8.251817 7.951755 32 H 2.154910 2.782320 7.334746 8.305263 7.773677 33 H 2.882405 2.158040 6.997623 7.947956 7.060429 34 H 1.090773 3.414071 5.249333 5.916229 5.913282 35 H 1.088536 3.293071 5.358321 6.192423 6.077963 36 H 6.043962 4.841778 6.898291 7.687812 6.304108 37 H 5.717601 6.237680 4.458917 4.516538 4.454597 38 H 3.434159 2.193963 8.015058 9.089801 8.075360 39 O 4.505968 4.826365 2.869343 4.061811 3.292898 40 H 5.452443 5.714752 3.059565 4.132871 3.413222 41 O 4.599927 6.150647 2.776571 3.076605 4.066989 42 H 4.238251 6.062586 3.653172 3.962215 4.910308 16 17 18 19 20 16 C 0.000000 17 C 2.403813 0.000000 18 C 1.388092 1.389004 0.000000 19 H 2.143839 3.858741 3.385203 0.000000 20 H 3.856605 2.138141 3.381383 4.283964 0.000000 21 H 1.083024 3.385490 2.145084 2.468245 4.939626 22 H 3.386022 1.082815 2.147113 4.941554 2.459223 23 H 2.146481 2.146248 1.082954 4.279664 4.274101 24 H 8.639327 7.593082 8.644646 7.856224 5.610479 25 H 8.382590 7.042691 8.164354 7.997571 5.206948 26 C 8.856486 8.416175 9.164166 7.730413 6.796799 27 C 9.012963 8.196343 9.090378 8.223833 6.523758 28 H 6.585249 5.756761 6.157990 7.250202 5.847570 29 H 7.758200 6.422001 7.439027 7.684173 5.021580 30 H 4.272619 4.263583 4.615385 3.737646 3.712836 31 H 9.353500 9.088726 9.734541 8.169435 7.616497 32 H 9.498317 9.035208 9.826664 8.266813 7.284301 33 H 8.827025 8.034815 8.867049 8.181651 6.563328 34 H 7.036700 7.034019 7.534378 5.798755 5.791085 35 H 7.467689 7.372201 7.986370 6.030461 5.819520 36 H 7.926022 6.589547 7.415508 8.337510 5.900569 37 H 4.584308 4.524987 4.589241 4.960839 4.851549 38 H 10.074659 9.166814 10.110255 9.295142 7.432593 39 O 5.212115 4.635835 5.447000 4.331119 2.951628 40 H 5.187544 4.632540 5.395057 4.423267 3.152316 41 O 4.454660 5.189931 5.346758 2.616560 4.419960 42 H 5.340739 6.078879 6.257862 3.407704 5.166508 21 22 23 24 25 21 H 0.000000 22 H 4.280964 0.000000 23 H 2.472112 2.473426 0.000000 24 H 9.598465 7.863982 9.605519 0.000000 25 H 9.367729 7.134512 9.016313 1.743844 0.000000 26 C 9.637150 8.903429 10.134886 2.645017 3.425782 27 C 9.872832 8.507957 9.996691 2.141124 2.219571 28 H 7.162468 5.748373 6.448267 7.387810 6.090560 29 H 8.681967 6.448596 8.167531 3.464167 1.910935 30 H 4.987678 4.970544 5.503279 5.324585 5.021106 31 H 10.057528 9.611977 10.680388 3.704123 4.310888 32 H 10.297453 9.523324 10.830715 2.565406 3.790750 33 H 9.647712 8.320188 9.711006 3.056443 2.573883 34 H 7.705993 7.698347 8.501228 3.885557 4.341216 35 H 8.203409 8.045440 9.030365 3.239573 4.338670 36 H 8.720543 6.437892 7.878401 5.882933 4.306547 37 H 5.066568 4.966921 5.072809 7.149295 6.339921 38 H 10.948488 9.417777 11.004997 2.510110 2.628073 39 O 6.140658 5.252939 6.493021 4.639533 5.217875 40 H 6.085456 5.227603 6.398497 5.476262 6.036086 41 O 5.029604 6.157438 6.392456 6.164611 6.821005 42 H 5.865901 7.028733 7.303762 6.004094 6.850788 26 27 28 29 30 26 C 0.000000 27 C 1.536096 0.000000 28 H 7.184547 6.489583 0.000000 29 H 4.143692 2.922517 4.257105 0.000000 30 H 4.888928 5.026320 4.270889 4.284780 0.000000 31 H 1.090103 2.189043 7.354090 4.734907 5.257669 32 H 1.091987 2.147541 8.205172 4.894229 5.736204 33 H 2.170079 1.094158 5.616338 2.474856 4.704212 34 H 2.198957 3.113820 6.214832 4.410981 3.095916 35 H 2.200798 3.357743 7.582677 5.083615 4.114532 36 H 6.131577 5.011678 2.478831 2.423468 4.926250 37 H 6.665631 6.473682 2.480113 4.924010 2.443749 38 H 2.178644 1.091027 7.258758 3.522196 6.109700 39 O 5.741019 6.004108 7.854243 5.892419 4.347608 40 H 6.683276 6.936789 8.504401 6.709194 5.075707 41 O 6.094667 6.841319 8.082541 7.104488 3.894895 42 H 5.678984 6.606029 8.492101 7.263610 4.230990 31 32 33 34 35 31 H 0.000000 32 H 1.756278 0.000000 33 H 2.443774 3.042330 0.000000 34 H 2.382904 3.007269 3.150471 0.000000 35 H 2.810283 2.349941 3.910977 1.743663 0.000000 36 H 6.443172 7.036955 4.192427 5.939226 7.039299 37 H 6.841957 7.655878 5.796815 5.049468 6.388192 38 H 2.629783 2.398886 1.760460 4.097629 4.178451 39 O 6.637725 5.857559 6.460816 4.934429 4.133367 40 H 7.582773 6.753854 7.400985 5.860665 5.025537 41 O 6.649620 6.357115 7.115731 4.506527 4.052371 42 H 6.170631 5.854911 6.949725 4.166019 3.535358 36 37 38 39 40 36 H 0.000000 37 H 4.279007 0.000000 38 H 5.541559 7.463001 0.000000 39 O 7.588786 6.482353 6.855889 0.000000 40 H 8.320304 7.089335 7.763672 0.959867 0.000000 41 O 8.471643 6.058117 7.824467 2.724537 3.021396 42 H 8.767711 6.500623 7.547137 3.155537 3.555715 41 42 41 O 0.000000 42 H 0.959697 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3797309 0.2118058 0.1560082 Leave Link 202 at Sun Mar 4 09:38:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.2836787445 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032106821 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.2804680623 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.78% GePol: Cavity surface area = 389.784 Ang**2 GePol: Cavity volume = 489.750 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152525900 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.2652154723 Hartrees. Leave Link 301 at Sun Mar 4 09:38:31 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44689 LenP2D= 96586. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 883 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 09:38:34 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 09:38:35 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000014 -0.000011 0.000053 Rot= 1.000000 0.000049 -0.000041 0.000042 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46158214258 Leave Link 401 at Sun Mar 4 09:38:43 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3371 382. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 9.24D-15 for 2198 2173. E= -1479.00507731550 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00507731550 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-05 BMatP= 3.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=5.10D-04 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1479.00512563311 Delta-E= -0.000048317606 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00512563311 IErMin= 2 ErrMin= 5.47D-05 ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 3.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.34D-05 DE=-4.83D-05 OVMax= 4.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 1.11D+00 E= -1479.00512873791 Delta-E= -0.000003104796 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00512873791 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 9.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.469D-01 0.106D+01 Coeff: -0.109D-01-0.469D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=2.52D-05 DE=-3.10D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00512887925 Delta-E= -0.000000141345 Rises=F Damp=F DIIS: error= 5.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00512887925 IErMin= 4 ErrMin= 5.94D-06 ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-08 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.111D+00 0.519D+00 0.589D+00 Coeff: 0.297D-02-0.111D+00 0.519D+00 0.589D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.45D-05 DE=-1.41D-07 OVMax= 5.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.39D-01 E= -1479.00512891543 Delta-E= -0.000000036183 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00512891543 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 3.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.439D-01 0.919D-01 0.249D+00 0.700D+00 Coeff: 0.266D-02-0.439D-01 0.919D-01 0.249D+00 0.700D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=4.96D-06 DE=-3.62D-08 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.82D-01 8.08D-01 E= -1479.00512891842 Delta-E= -0.000000002981 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00512891842 IErMin= 6 ErrMin= 3.45D-07 ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-03-0.445D-02-0.130D-01 0.303D-01 0.214D+00 0.773D+00 Coeff: 0.577D-03-0.445D-02-0.130D-01 0.303D-01 0.214D+00 0.773D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.34D-06 DE=-2.98D-09 OVMax= 3.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.91D-01 8.64D-01 CP: 9.87D-01 E= -1479.00512891856 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00512891856 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.404D-02-0.189D-01-0.190D-01 0.664D-02 0.349D+00 Coeff-Com: 0.678D+00 Coeff: -0.890D-04 0.404D-02-0.189D-01-0.190D-01 0.664D-02 0.349D+00 Coeff: 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=3.18D-07 DE=-1.42D-10 OVMax= 1.21D-06 Error on total polarization charges = 0.00941 SCF Done: E(RM062X) = -1479.00512892 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0036 KE= 1.473733283105D+03 PE=-7.578000750693D+03 EE= 2.575997123197D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 09:52:58 2018, MaxMem= 3087007744 cpu: 10206.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 09:52:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55829628D+02 Leave Link 801 at Sun Mar 4 09:52:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 09:52:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 09:52:59 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 09:52:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 09:53:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44689 LenP2D= 96586. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 09:53:21 2018, MaxMem= 3087007744 cpu: 261.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 09:53:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 09:58:07 2018, MaxMem= 3087007744 cpu: 3426.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.58237838D-01-1.51843317D-01 1.42677824D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000020424 -0.000031831 -0.000100939 2 6 -0.000025063 0.000017683 -0.000023313 3 6 -0.000099466 0.000177432 -0.000018387 4 6 0.000024915 -0.000122837 -0.000079035 5 6 -0.000116995 0.000185020 0.000009028 6 6 0.000015212 -0.000121185 -0.000053855 7 6 -0.000062032 0.000036878 -0.000051068 8 8 -0.000012057 -0.000016071 -0.000068982 9 14 -0.000011478 0.000006285 0.000006633 10 1 -0.000000136 -0.000002201 -0.000006179 11 6 0.000004522 -0.000035178 0.000005713 12 6 -0.000000742 -0.000027477 -0.000020663 13 6 0.000038733 -0.000005736 0.000028733 14 6 -0.000012576 0.000066898 -0.000005949 15 6 0.000114318 -0.000080976 0.000059336 16 6 0.000005636 0.000076485 0.000005651 17 6 0.000134278 -0.000073769 0.000072162 18 6 0.000080622 0.000000374 0.000035536 19 1 -0.000003651 0.000012910 -0.000001230 20 1 0.000010438 -0.000012213 0.000007531 21 1 -0.000000816 0.000012371 -0.000002534 22 1 0.000013761 -0.000013971 0.000006835 23 1 0.000007367 0.000000133 0.000003781 24 1 0.000001883 -0.000006718 -0.000002218 25 1 -0.000000850 -0.000000395 -0.000003369 26 6 0.000015437 -0.000063698 0.000073144 27 6 -0.000004596 -0.000027639 0.000060377 28 1 -0.000006204 0.000003394 -0.000003043 29 1 -0.000024570 0.000020245 0.000006272 30 1 0.000017879 -0.000016610 -0.000004316 31 1 -0.000000432 -0.000003126 0.000011159 32 1 0.000004351 -0.000010353 0.000007855 33 1 -0.000003000 0.000001850 0.000004554 34 1 -0.000002644 -0.000000140 -0.000000086 35 1 0.000004260 -0.000004019 -0.000000466 36 1 -0.000028092 0.000022601 -0.000002332 37 1 0.000016349 -0.000015233 -0.000012691 38 1 -0.000000099 -0.000003819 0.000007725 39 8 -0.000026324 0.000018087 0.000011556 40 1 0.000002152 0.000000360 0.000006177 41 8 -0.000044148 0.000030254 0.000029844 42 1 -0.000005718 0.000005937 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185020 RMS 0.000045015 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 09:58:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 300 Point Number: 209 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439818 -0.273346 -1.203838 2 6 1.602333 -0.426324 0.627561 3 6 2.789027 -0.093838 1.285263 4 6 0.546035 -0.913419 1.402492 5 6 2.911494 -0.227685 2.661043 6 6 0.668641 -1.050262 2.777678 7 6 1.850419 -0.705060 3.414666 8 8 -0.331338 -0.523107 -1.156702 9 14 -1.663753 0.358882 -1.320723 10 1 1.120876 1.013689 -1.667545 11 6 1.523861 -1.903468 -2.089698 12 6 3.253801 0.002189 -1.664660 13 6 -2.371788 0.958954 0.290755 14 6 -3.495436 0.367955 0.873126 15 6 -1.745213 2.002574 0.978822 16 6 -3.977483 0.804086 2.100838 17 6 -2.222200 2.443135 2.204840 18 6 -3.341212 1.842346 2.767154 19 1 -3.999999 -0.438437 0.353934 20 1 -0.867310 2.476992 0.551125 21 1 -4.851571 0.336591 2.537140 22 1 -1.722487 3.252253 2.722627 23 1 -3.716389 2.184511 3.723687 24 1 3.194196 0.371729 -2.696877 25 1 3.769185 0.778947 -1.101711 26 6 2.961326 -2.253678 -2.475225 27 6 3.917469 -1.361750 -1.669094 28 1 1.944400 -0.807292 4.488362 29 1 3.641474 0.274127 0.736907 30 1 -0.382775 -1.184836 0.927153 31 1 3.165439 -3.312762 -2.317101 32 1 3.113257 -2.050732 -3.537376 33 1 4.014637 -1.742717 -0.648014 34 1 1.081470 -2.617657 -1.393990 35 1 0.848900 -1.849605 -2.942011 36 1 3.843108 0.043574 3.140942 37 1 -0.170851 -1.424204 3.349900 38 1 4.914648 -1.359848 -2.111780 39 8 -1.244593 1.647816 -2.256406 40 1 -1.919201 2.311748 -2.415913 41 8 -2.864683 -0.527864 -2.001793 42 1 -2.609305 -1.167047 -2.670557 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.24754 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. Point Number210 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 09:58:08 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439571 -0.273730 -1.205076 2 6 0 1.601444 -0.425709 0.626398 3 6 0 2.786164 -0.088186 1.285044 4 6 0 0.546580 -0.917432 1.400352 5 6 0 2.908072 -0.221670 2.660918 6 6 0 0.668728 -1.054144 2.775585 7 6 0 1.848509 -0.703917 3.413564 8 8 0 -0.331611 -0.523491 -1.158324 9 14 0 -1.663914 0.358977 -1.320639 10 1 0 1.120762 1.012938 -1.669918 11 6 0 1.523983 -1.904562 -2.089470 12 6 0 3.253758 0.001312 -1.665281 13 6 0 -2.370566 0.958717 0.291567 14 6 0 -3.495882 0.370020 0.873026 15 6 0 -1.741618 2.000157 0.980783 16 6 0 -3.977309 0.806324 2.100923 17 6 0 -2.217914 2.440816 2.207030 18 6 0 -3.338681 1.842388 2.768382 19 1 0 -4.002245 -0.434679 0.352968 20 1 0 -0.862393 2.472782 0.553808 21 1 0 -4.852721 0.340626 2.536492 22 1 0 -1.716323 3.248175 2.725747 23 1 0 -3.713362 2.184663 3.725071 24 1 0 3.194774 0.369364 -2.698068 25 1 0 3.768935 0.778796 -1.103177 26 6 0 2.961821 -2.255678 -2.472912 27 6 0 3.917328 -1.362651 -1.667210 28 1 0 1.942082 -0.805983 4.487310 29 1 0 3.637416 0.283580 0.737366 30 1 0 -0.380756 -1.192500 0.924165 31 1 0 3.165526 -3.314545 -2.312827 32 1 0 3.114948 -2.054512 -3.535234 33 1 0 4.013572 -1.742033 -0.645446 34 1 0 1.080386 -2.618033 -1.393811 35 1 0 0.850104 -1.851033 -2.942667 36 1 0 3.838077 0.053635 3.141631 37 1 0 -0.169552 -1.431873 3.347099 38 1 0 4.914897 -1.361463 -2.109013 39 8 0 -1.245137 1.648202 -2.256117 40 1 0 -1.919385 2.312920 -2.413856 41 8 0 -2.865728 -0.527079 -2.001058 42 1 0 -2.611233 -1.165505 -2.670879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844884 0.000000 3 C 2.836977 1.396889 0.000000 4 C 2.828434 1.397689 2.390959 0.000000 5 C 4.135832 2.426557 1.387699 2.765820 0.000000 6 C 4.129032 2.425674 2.763752 1.387400 2.391824 7 C 4.656621 2.811891 2.406017 2.406996 1.386259 8 O 1.789316 2.632774 3.984979 2.733720 5.017295 9 Si 3.169431 3.881913 5.176170 3.730857 6.090402 10 H 1.404718 2.752060 3.566209 3.671862 4.845088 11 C 1.857119 3.093371 4.034807 3.756142 5.226281 12 C 1.891748 2.857320 2.988490 4.191779 4.345712 13 C 4.275045 4.219670 5.354892 3.641301 5.905180 14 C 5.393664 5.164954 6.312196 4.275172 6.675124 15 C 4.479788 4.145658 4.995454 3.731515 5.420238 16 C 6.437292 5.900392 6.870981 4.891595 6.984185 17 C 5.691083 5.030196 5.682140 4.423911 5.794013 18 C 6.564908 5.842705 6.590989 4.958161 6.579804 19 H 5.662753 5.610364 6.860855 4.692747 7.288655 20 H 3.991996 3.804867 4.517215 3.767677 5.090814 21 H 7.346408 6.774362 7.752585 5.659150 7.782132 22 H 6.149378 5.377014 5.786132 4.922366 5.781788 23 H 7.543391 6.683037 7.305026 5.759723 7.125044 24 H 2.392349 3.771328 4.030074 5.046367 5.399097 25 H 2.558150 3.023289 2.724169 4.419097 3.988788 26 C 2.802279 3.847743 4.341786 4.756728 5.522344 27 C 2.745650 3.391432 3.408753 4.579312 4.588368 28 H 5.739257 3.894520 3.388542 3.389566 2.147154 29 H 2.985666 2.158839 1.078328 3.381605 2.118318 30 H 2.948118 2.146102 3.373297 1.078132 3.843854 31 H 3.667778 4.408034 4.847472 5.137385 5.862618 32 H 3.377530 4.718354 5.216283 5.678861 6.464858 33 H 3.015722 3.027978 2.822858 4.109171 3.803376 34 H 2.379158 3.026388 4.060304 3.314263 5.052109 35 H 2.419624 3.915901 4.972876 4.452589 6.187909 36 H 4.975325 3.399808 2.138586 3.848244 1.082492 37 H 4.965165 3.398677 3.846274 2.137129 3.377456 38 H 3.752087 4.397394 4.203851 5.620943 5.298935 39 O 3.464991 4.551156 5.639703 4.812742 6.702447 40 H 4.408457 5.398100 6.448982 5.573539 7.448612 41 O 4.385587 5.183573 6.552479 4.833819 7.427251 42 H 4.399188 5.400554 6.778041 5.158318 7.731857 6 7 8 9 10 6 C 0.000000 7 C 1.386203 0.000000 8 O 4.093642 5.068297 0.000000 9 Si 4.921095 5.989953 1.606277 0.000000 10 H 4.923379 5.414702 2.175254 2.881680 0.000000 11 C 5.012329 5.641830 2.493516 3.984645 2.974965 12 C 5.245728 5.316647 3.658866 4.942692 2.360738 13 C 4.411265 5.505615 2.907999 1.859638 4.004963 14 C 4.794992 6.014165 3.864887 2.858040 5.309737 15 C 4.284837 5.110718 3.596206 2.827729 4.024181 16 C 5.049967 6.159870 5.067762 4.154396 6.344467 17 C 4.568446 5.280234 4.865271 4.133451 5.311904 18 C 4.944621 5.814367 5.482597 4.661056 6.346111 19 H 5.298188 6.608408 3.970572 2.983059 5.694986 20 H 4.440701 5.061483 3.491529 2.936692 3.317981 21 H 5.699907 6.838626 5.902440 5.004627 7.336783 22 H 4.919441 5.366577 5.588282 4.972268 5.689219 23 H 5.531193 6.274977 6.528237 5.743914 7.338092 24 H 6.194204 6.349521 3.950114 5.050175 2.402667 25 H 5.292991 5.127126 4.302728 5.453383 2.718242 26 C 5.852237 6.188539 3.946556 5.437056 3.836424 27 C 5.512442 5.525234 4.360807 5.851015 3.669361 28 H 2.147793 1.082638 6.092837 6.934883 6.472596 29 H 3.841478 3.367102 4.471933 5.687282 3.558165 30 H 2.132678 3.377194 2.187864 3.015414 3.721261 31 H 6.102078 6.429733 4.620912 6.148390 4.829235 32 H 6.841868 7.191228 4.457858 5.793693 4.106754 33 H 4.833697 4.716009 4.541861 6.091303 4.124046 34 H 4.472033 5.231128 2.536986 4.049584 3.641678 35 H 5.776360 6.535622 2.518471 3.719597 3.145707 36 H 3.377268 2.146210 6.017391 7.090628 5.608483 37 H 1.082599 2.146370 4.598940 5.218049 5.728217 38 H 6.479483 6.350903 5.397394 6.845597 4.497338 39 O 6.023585 6.873746 2.599217 1.646995 2.518861 40 H 6.705651 7.566846 3.484626 2.253505 3.389084 41 O 5.965441 7.181464 2.670573 1.640860 4.286421 42 H 6.358814 7.557963 2.810104 2.246021 4.435688 11 12 13 14 15 11 C 0.000000 12 C 2.608527 0.000000 13 C 5.388434 6.031492 0.000000 14 C 6.256928 7.220567 1.396780 0.000000 15 C 5.944529 5.995900 1.398281 2.397165 0.000000 16 C 7.427820 8.192721 2.424586 1.389196 2.770969 17 C 7.165474 7.133385 2.426709 2.775061 1.387343 18 C 7.828401 8.155194 2.802273 2.405193 2.402293 19 H 6.218139 7.544071 2.146556 1.083700 3.381274 20 H 5.642946 5.289160 2.153078 3.385081 1.085689 21 H 8.191627 9.137015 3.403354 2.146858 3.853990 22 H 7.761224 7.384102 3.405126 3.857873 2.145481 23 H 8.829520 9.075443 3.885227 3.387386 3.384218 24 H 2.886637 1.097995 6.344940 7.584035 6.368783 25 H 3.634968 1.088967 6.298504 7.539896 6.016710 26 C 1.528950 2.414849 6.812417 7.732497 7.222359 27 C 2.489994 1.516813 6.983063 8.025623 7.095351 28 H 6.680997 6.342444 6.270355 6.634567 5.808596 29 H 4.152779 2.449405 6.062210 7.135112 5.651539 30 H 3.635528 4.619536 2.997875 3.485411 3.471052 31 H 2.175455 3.379646 7.462704 8.252275 7.948206 32 H 2.154968 2.782517 7.335858 8.307477 7.773093 33 H 2.882651 2.157922 6.994945 7.947227 7.054843 34 H 1.090762 3.414412 5.248115 5.916861 5.910167 35 H 1.088541 3.292484 5.359820 6.195173 6.078004 36 H 6.045990 4.842579 6.891247 7.683334 6.292154 37 H 5.713824 6.236748 4.460455 4.520213 4.455297 38 H 3.434186 2.193954 8.013987 9.090203 8.071959 39 O 4.507541 4.827151 2.869264 4.060928 3.293613 40 H 5.454280 5.715358 3.058880 4.130835 3.413649 41 O 4.601612 6.151427 2.776492 3.076075 4.067176 42 H 4.240784 6.063894 3.653263 3.962285 4.910426 16 17 18 19 20 16 C 0.000000 17 C 2.403809 0.000000 18 C 1.388084 1.389011 0.000000 19 H 2.143842 3.858738 3.385200 0.000000 20 H 3.856599 2.138131 3.381381 4.283963 0.000000 21 H 1.083024 3.385491 2.145082 2.468236 4.939620 22 H 3.386015 1.082815 2.147114 4.941552 2.459218 23 H 2.146472 2.146258 1.082955 4.279659 4.274102 24 H 8.640604 7.592634 8.645109 7.858269 5.608891 25 H 8.382798 7.040039 8.163235 7.999007 5.202344 26 C 8.857050 8.413594 9.163058 7.733036 6.792935 27 C 9.012690 8.192515 9.088257 8.225685 6.518373 28 H 6.582823 5.748648 6.152645 7.250219 5.838477 29 H 7.753489 6.410810 7.431073 7.682974 5.007453 30 H 4.279632 4.268709 4.621796 3.743760 3.715296 31 H 9.353227 9.084862 9.732284 8.171722 7.611496 32 H 9.500040 9.034433 9.827041 8.270212 7.282574 33 H 8.825579 8.028964 8.863290 8.182868 6.555753 34 H 7.037021 7.031131 7.533085 5.800984 5.786536 35 H 7.470158 7.372386 7.987700 6.034281 5.818363 36 H 7.920220 6.576256 7.405729 8.335811 5.885874 37 H 4.589280 4.526949 4.593374 4.964751 4.850653 38 H 10.074433 9.163109 10.108175 9.297080 7.427592 39 O 5.211269 4.636185 5.446671 4.329822 2.953320 40 H 5.185376 4.632285 5.393644 4.420738 3.154333 41 O 4.454192 5.189997 5.346551 2.615654 4.420390 42 H 5.340821 6.079001 6.257968 3.407737 5.166641 21 22 23 24 25 21 H 0.000000 22 H 4.280963 0.000000 23 H 2.472110 2.473433 0.000000 24 H 9.600189 7.862837 9.605955 0.000000 25 H 9.368679 7.130677 9.015165 1.743838 0.000000 26 C 9.638568 8.899634 10.133591 2.644959 3.425732 27 C 9.873501 8.502695 9.994376 2.141174 2.219448 28 H 7.161686 5.737877 6.442749 7.387851 6.091179 29 H 8.678856 6.434673 8.159316 3.464896 1.910533 30 H 4.994852 4.974840 5.509678 5.323947 5.021560 31 H 10.058254 9.606716 10.677855 3.704113 4.310777 32 H 10.299820 9.521531 10.830902 2.565618 3.790809 33 H 9.647453 8.312570 9.707000 3.056417 2.573702 34 H 7.707316 7.694462 8.499933 3.885391 4.341798 35 H 8.206507 8.044836 9.031654 3.238436 4.338121 36 H 8.716567 6.421013 7.868031 5.883504 4.306860 37 H 5.072565 4.968041 5.077478 7.148929 6.340638 38 H 10.949164 9.412585 11.002654 2.510293 2.627859 39 O 6.139505 5.253656 6.492652 4.641503 5.217858 40 H 6.082792 5.227950 6.396970 5.478395 6.035594 41 O 5.028958 6.157626 6.392227 6.165964 6.821308 42 H 5.865954 7.028870 7.303868 6.005521 6.851608 26 27 28 29 30 26 C 0.000000 27 C 1.536114 0.000000 28 H 7.182352 6.487650 0.000000 29 H 4.148511 2.927527 4.257157 0.000000 30 H 4.882960 5.021724 4.270945 4.284789 0.000000 31 H 1.090103 2.189045 7.350616 4.740555 5.249506 32 H 1.091990 2.147556 8.203392 4.898444 5.731427 33 H 2.170171 1.094165 5.613594 2.481283 4.698487 34 H 2.198990 3.114317 6.213986 4.415844 3.088705 35 H 2.200853 3.357554 7.582157 5.086091 4.111091 36 H 6.133828 5.013692 2.478829 2.423557 4.926314 37 H 6.660081 6.469210 2.480084 4.924073 2.443873 38 H 2.178658 1.091025 7.256561 3.527038 6.105134 39 O 5.743323 6.005255 7.852082 5.887483 4.350969 40 H 6.685936 6.937905 8.500858 6.702721 5.079148 41 O 6.096804 6.842476 8.080330 7.102606 3.895484 42 H 5.682129 6.608201 8.491266 7.263718 4.230851 31 32 33 34 35 31 H 0.000000 32 H 1.756280 0.000000 33 H 2.443795 3.042374 0.000000 34 H 2.382757 3.007106 3.151349 0.000000 35 H 2.810649 2.349906 3.911091 1.743638 0.000000 36 H 6.445780 7.039015 4.194899 5.942466 7.040911 37 H 6.833883 7.651282 5.790953 5.044358 6.385651 38 H 2.629899 2.398799 1.760469 4.098043 4.178182 39 O 6.639731 5.861447 6.460802 4.934814 4.135943 40 H 7.585176 6.758436 7.400669 5.861179 5.028739 41 O 6.651556 6.360442 7.116077 4.506956 4.055476 42 H 6.173939 5.858890 6.951460 4.167589 3.539021 36 37 38 39 40 36 H 0.000000 37 H 4.279024 0.000000 38 H 5.543583 7.458266 0.000000 39 O 7.584022 6.483808 6.857531 0.000000 40 H 8.313615 7.090416 7.765400 0.959866 0.000000 41 O 8.469090 6.057293 7.825981 2.724558 3.021847 42 H 8.767279 6.499909 7.549618 3.155185 3.555863 41 42 41 O 0.000000 42 H 0.959696 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3797871 0.2118795 0.1560744 Leave Link 202 at Sun Mar 4 09:58:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.4195851736 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032119598 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.4163732138 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 389.796 Ang**2 GePol: Cavity volume = 489.772 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152513666 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.4011218472 Hartrees. Leave Link 301 at Sun Mar 4 09:58:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44694 LenP2D= 96594. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 09:58:12 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 09:58:12 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000013 -0.000012 0.000053 Rot= 1.000000 0.000047 -0.000039 0.000041 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46160812317 Leave Link 401 at Sun Mar 4 09:58:20 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2134 1591. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2059. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-14 for 2215 2175. E= -1479.00509487576 DIIS: error= 2.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00509487576 IErMin= 1 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.18D-04 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00514304764 Delta-E= -0.000048171874 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00514304764 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=9.41D-05 DE=-4.82D-05 OVMax= 4.28D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.11D+00 E= -1479.00514614607 Delta-E= -0.000003098430 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00514614607 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01-0.465D-01 0.106D+01 Coeff: -0.109D-01-0.465D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=2.57D-05 DE=-3.10D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.10D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00514628745 Delta-E= -0.000000141382 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00514628745 IErMin= 4 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.111D+00 0.518D+00 0.590D+00 Coeff: 0.296D-02-0.111D+00 0.518D+00 0.590D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=1.49D-05 DE=-1.41D-07 OVMax= 5.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.38D-01 E= -1479.00514632345 Delta-E= -0.000000036006 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00514632345 IErMin= 5 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.441D-01 0.924D-01 0.250D+00 0.699D+00 Coeff: 0.266D-02-0.441D-01 0.924D-01 0.250D+00 0.699D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=4.98D-06 DE=-3.60D-08 OVMax= 1.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.81D-01 8.09D-01 E= -1479.00514632658 Delta-E= -0.000000003121 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00514632658 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.447D-02-0.129D-01 0.305D-01 0.213D+00 0.773D+00 Coeff: 0.578D-03-0.447D-02-0.129D-01 0.305D-01 0.213D+00 0.773D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.24D-06 DE=-3.12D-09 OVMax= 3.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.90D-01 8.63D-01 CP: 9.90D-01 E= -1479.00514632675 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00514632675 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.403D-02-0.188D-01-0.190D-01 0.674D-02 0.348D+00 Coeff-Com: 0.679D+00 Coeff: -0.882D-04 0.403D-02-0.188D-01-0.190D-01 0.674D-02 0.348D+00 Coeff: 0.679D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=3.04D-07 DE=-1.69D-10 OVMax= 1.27D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00514633 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0036 KE= 1.473733220572D+03 PE=-7.578273540758D+03 EE= 2.576134052013D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 10:12:31 2018, MaxMem= 3087007744 cpu: 10145.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 10:12:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56110983D+02 Leave Link 801 at Sun Mar 4 10:12:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 10:12:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 10:12:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 10:12:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 10:12:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44694 LenP2D= 96594. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 10:12:54 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 10:12:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 10:17:40 2018, MaxMem= 3087007744 cpu: 3424.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.58644910D-01-1.51660693D-01 1.43573317D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019727 -0.000032115 -0.000100287 2 6 -0.000025044 0.000017774 -0.000022408 3 6 -0.000101765 0.000178455 -0.000018315 4 6 0.000026131 -0.000123228 -0.000079449 5 6 -0.000119162 0.000186313 0.000010146 6 6 0.000016615 -0.000121744 -0.000053408 7 6 -0.000063260 0.000037774 -0.000051401 8 8 -0.000011807 -0.000015510 -0.000068695 9 14 -0.000010257 0.000008338 0.000005707 10 1 -0.000000057 -0.000002210 -0.000006169 11 6 0.000004156 -0.000035334 0.000006289 12 6 -0.000000285 -0.000028244 -0.000019953 13 6 0.000038772 -0.000005640 0.000027918 14 6 -0.000011452 0.000064949 -0.000005529 15 6 0.000112385 -0.000079594 0.000058734 16 6 0.000007139 0.000073266 0.000006086 17 6 0.000132948 -0.000073910 0.000071612 18 6 0.000080550 -0.000001987 0.000036434 19 1 -0.000003629 0.000012437 -0.000001295 20 1 0.000010680 -0.000011708 0.000007223 21 1 -0.000000895 0.000011770 -0.000002307 22 1 0.000013696 -0.000013650 0.000006853 23 1 0.000007363 -0.000000160 0.000003891 24 1 0.000001955 -0.000006646 -0.000002220 25 1 -0.000000713 -0.000000378 -0.000003144 26 6 0.000014628 -0.000063627 0.000072626 27 6 -0.000004781 -0.000028690 0.000059992 28 1 -0.000006306 0.000003456 -0.000003035 29 1 -0.000025081 0.000020198 0.000006405 30 1 0.000018267 -0.000016417 -0.000004361 31 1 -0.000000473 -0.000003356 0.000010980 32 1 0.000004248 -0.000010194 0.000007632 33 1 -0.000003081 0.000001672 0.000004528 34 1 -0.000002644 -0.000000171 0.000000143 35 1 0.000004138 -0.000004074 -0.000000371 36 1 -0.000029185 0.000022608 -0.000002532 37 1 0.000017087 -0.000014913 -0.000012935 38 1 -0.000000182 -0.000003895 0.000007665 39 8 -0.000024085 0.000019450 0.000012212 40 1 0.000002013 0.000000653 0.000006026 41 8 -0.000043273 0.000032220 0.000027800 42 1 -0.000005627 0.000006063 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186313 RMS 0.000045031 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 10:17:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 300 Point Number: 210 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439571 -0.273730 -1.205076 2 6 1.601444 -0.425709 0.626398 3 6 2.786164 -0.088186 1.285044 4 6 0.546580 -0.917432 1.400352 5 6 2.908072 -0.221670 2.660918 6 6 0.668728 -1.054144 2.775585 7 6 1.848509 -0.703917 3.413564 8 8 -0.331611 -0.523491 -1.158324 9 14 -1.663914 0.358977 -1.320639 10 1 1.120762 1.012938 -1.669918 11 6 1.523983 -1.904562 -2.089470 12 6 3.253758 0.001312 -1.665281 13 6 -2.370566 0.958717 0.291567 14 6 -3.495882 0.370020 0.873026 15 6 -1.741618 2.000157 0.980783 16 6 -3.977309 0.806324 2.100923 17 6 -2.217914 2.440816 2.207030 18 6 -3.338681 1.842388 2.768382 19 1 -4.002245 -0.434679 0.352968 20 1 -0.862393 2.472782 0.553808 21 1 -4.852721 0.340626 2.536492 22 1 -1.716323 3.248175 2.725747 23 1 -3.713362 2.184663 3.725071 24 1 3.194774 0.369364 -2.698068 25 1 3.768935 0.778796 -1.103177 26 6 2.961821 -2.255678 -2.472912 27 6 3.917328 -1.362651 -1.667210 28 1 1.942082 -0.805983 4.487310 29 1 3.637416 0.283580 0.737366 30 1 -0.380756 -1.192500 0.924165 31 1 3.165526 -3.314545 -2.312827 32 1 3.114948 -2.054512 -3.535234 33 1 4.013572 -1.742033 -0.645446 34 1 1.080386 -2.618033 -1.393811 35 1 0.850104 -1.851033 -2.942667 36 1 3.838077 0.053635 3.141631 37 1 -0.169552 -1.431873 3.347099 38 1 4.914897 -1.361463 -2.109013 39 8 -1.245137 1.648202 -2.256117 40 1 -1.919385 2.312920 -2.413856 41 8 -2.865728 -0.527079 -2.001058 42 1 -2.611233 -1.165505 -2.670879 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.35904 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. Point Number211 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 10:17:40 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439332 -0.274116 -1.206305 2 6 0 1.600552 -0.425093 0.625242 3 6 0 2.783255 -0.082494 1.284841 4 6 0 0.547148 -0.921466 1.398208 5 6 0 2.904590 -0.215604 2.660810 6 6 0 0.668832 -1.058045 2.773490 7 6 0 1.846573 -0.702755 3.412469 8 8 0 -0.331880 -0.523860 -1.159938 9 14 0 -1.664058 0.359099 -1.320567 10 1 0 1.120672 1.012185 -1.672292 11 6 0 1.524094 -1.905661 -2.089225 12 6 0 3.253732 0.000411 -1.665880 13 6 0 -2.369349 0.958487 0.292364 14 6 0 -3.496280 0.372027 0.872932 15 6 0 -1.738085 1.997777 0.982716 16 6 0 -3.977086 0.808466 2.101028 17 6 0 -2.213687 2.438494 2.209207 18 6 0 -3.336149 1.842357 2.769625 19 1 0 -4.004403 -0.431001 0.352015 20 1 0 -0.857589 2.468672 0.556438 21 1 0 -4.853781 0.344516 2.535881 22 1 0 -1.710260 3.244117 2.728845 23 1 0 -3.710328 2.184707 3.726483 24 1 0 3.195383 0.367004 -2.699227 25 1 0 3.768713 0.778596 -1.104598 26 6 0 2.962289 -2.257676 -2.470621 27 6 0 3.917179 -1.363582 -1.665338 28 1 0 1.939728 -0.804645 4.486268 29 1 0 3.633286 0.293101 0.737850 30 1 0 -0.378689 -1.200203 0.921168 31 1 0 3.165583 -3.316331 -2.308616 32 1 0 3.116592 -2.058254 -3.533105 33 1 0 4.012496 -1.741405 -0.642901 34 1 0 1.079323 -2.618404 -1.393584 35 1 0 0.851266 -1.852489 -2.943279 36 1 0 3.832949 0.063791 3.142347 37 1 0 -0.168212 -1.439579 3.344289 38 1 0 4.915136 -1.363113 -2.106260 39 8 0 -1.245634 1.648624 -2.255812 40 1 0 -1.919524 2.314111 -2.411831 41 8 0 -2.866748 -0.526246 -2.000371 42 1 0 -2.613131 -1.163908 -2.671251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844818 0.000000 3 C 2.837015 1.396865 0.000000 4 C 2.828170 1.397685 2.391004 0.000000 5 C 4.135817 2.426507 1.387707 2.765852 0.000000 6 C 4.128800 2.425634 2.763794 1.387394 2.391864 7 C 4.656464 2.811807 2.406013 2.406988 1.386257 8 O 1.789334 2.632664 3.984446 2.734025 5.016760 9 Si 3.169393 3.880568 5.173175 3.731087 6.087215 10 H 1.404727 2.752220 3.564707 3.673677 4.844131 11 C 1.857060 3.092937 4.036551 3.753032 5.227322 12 C 1.891724 2.857149 2.989143 4.190953 4.346126 13 C 4.274502 4.217252 5.349577 3.641849 5.899360 14 C 5.394534 5.164731 6.309423 4.277657 6.671803 15 C 4.477643 4.140601 4.986112 3.730536 5.410128 16 C 6.438014 5.899971 6.867473 4.894416 6.979939 17 C 5.689334 5.025683 5.672676 4.423715 5.783160 18 C 6.564503 5.840438 6.584583 4.959788 6.572204 19 H 5.664559 5.611614 6.860315 4.695923 7.287737 20 H 3.988232 3.797508 4.504970 3.764956 5.078160 21 H 7.347785 6.775047 7.750597 5.662777 7.779567 22 H 6.146813 5.371194 5.774354 4.921236 5.768114 23 H 7.543024 6.680883 7.298522 5.761534 7.117182 24 H 2.392397 3.771339 4.030471 5.046016 5.399443 25 H 2.558234 3.023597 2.724339 4.419585 3.989165 26 C 2.802213 3.846694 4.343612 4.752494 5.523130 27 C 2.745427 3.390321 3.410356 4.575794 4.588981 28 H 5.739098 3.894434 3.388536 3.389549 2.147143 29 H 2.985785 2.158817 1.078343 3.381641 2.118385 30 H 2.947708 2.146104 3.373340 1.078163 3.843919 31 H 3.667438 4.406371 4.849414 5.131484 5.863260 32 H 3.377920 4.717779 5.217983 5.675577 6.465670 33 H 3.015217 3.026275 2.824750 4.104518 3.803949 34 H 2.379152 3.026211 4.063026 3.310123 5.054024 35 H 2.419537 3.915767 4.974180 4.450595 6.188808 36 H 4.975375 3.399767 2.138594 3.848278 1.082492 37 H 4.964918 3.398664 3.846318 2.137150 3.377479 38 H 3.751939 4.396300 4.205291 5.617443 5.299437 39 O 3.465175 4.549896 5.636039 4.813657 6.698722 40 H 4.408415 5.396108 6.444006 5.574031 7.443334 41 O 4.385936 5.182745 6.550730 4.833344 7.425055 42 H 4.400029 5.400726 6.777986 5.158162 7.731455 6 7 8 9 10 6 C 0.000000 7 C 1.386217 0.000000 8 O 4.093732 5.067995 0.000000 9 Si 4.920567 5.987795 1.606274 0.000000 10 H 4.924935 5.415048 2.175281 2.881832 0.000000 11 C 5.009584 5.640888 2.493509 3.985510 2.974963 12 C 5.245002 5.316406 3.658887 4.942930 2.360863 13 C 4.410548 5.501706 2.908232 1.859636 4.005371 14 C 4.796393 6.012527 3.866342 2.858083 5.310763 15 C 4.282309 5.103562 3.595418 2.827694 4.024046 16 C 5.051794 6.157814 5.069173 4.154436 6.345595 17 C 4.566521 5.272664 4.864964 4.133434 5.312094 18 C 4.944918 5.809599 5.483254 4.661074 6.346894 19 H 5.300553 6.608642 3.972663 2.983119 5.696226 20 H 4.436554 5.052460 3.489637 2.936637 3.316942 21 H 5.702885 6.838123 5.904299 5.004671 7.338160 22 H 4.916367 5.356883 5.587506 4.972243 5.689087 23 H 5.531788 6.270182 6.528963 5.743934 7.338947 24 H 6.193937 6.349528 3.950270 5.051231 2.403181 25 H 5.293589 5.127662 4.302827 5.453221 2.718265 26 C 5.848056 6.186546 3.946588 5.438127 3.836779 27 C 5.508930 5.523426 4.360627 5.851214 3.669437 28 H 2.147788 1.082637 6.092511 6.932597 6.472989 29 H 3.841538 3.367144 4.471193 5.683598 3.555151 30 H 2.132747 3.377252 2.188751 3.018107 3.724080 31 H 6.096018 6.426616 4.620563 6.149021 4.829350 32 H 6.838501 7.189668 4.458502 5.795993 4.107787 33 H 4.828954 4.713390 4.541293 6.090535 4.123657 34 H 4.468527 5.230347 2.536375 4.049321 3.641505 35 H 5.774589 6.535141 2.519006 3.721716 3.145527 36 H 3.377307 2.146217 6.016709 7.086740 5.606839 37 H 1.082599 2.146373 4.599281 5.218589 5.730484 38 H 6.475811 6.348900 5.397318 6.846103 4.497591 39 O 6.023713 6.871691 2.599148 1.647009 2.518919 40 H 6.705116 7.563560 3.484527 2.253485 3.388911 41 O 5.964301 7.179512 2.670559 1.640863 4.286481 42 H 6.358278 7.557332 2.810308 2.246027 4.435604 11 12 13 14 15 11 C 0.000000 12 C 2.608444 0.000000 13 C 5.388340 6.030893 0.000000 14 C 6.258306 7.221241 1.396771 0.000000 15 C 5.942681 5.993560 1.398285 2.397157 0.000000 16 C 7.428842 8.193124 2.424581 1.389199 2.770958 17 C 7.163742 7.131144 2.426713 2.775060 1.387339 18 C 7.828028 8.154324 2.802276 2.405194 2.402292 19 H 6.220817 7.545763 2.146541 1.083696 3.381263 20 H 5.639746 5.285259 2.153093 3.385082 1.085693 21 H 8.193424 9.138106 3.403342 2.146851 3.853979 22 H 7.758548 7.380817 3.405134 3.857872 2.145485 23 H 8.829085 9.074517 3.885230 3.387385 3.384220 24 H 2.886229 1.097999 6.345526 7.585426 6.368298 25 H 3.634975 1.088951 6.297592 7.540295 6.013992 26 C 1.528981 2.414851 6.812059 7.733550 7.219967 27 C 2.490057 1.516786 6.981764 8.025866 7.091751 28 H 6.679977 6.342211 6.266227 6.632567 5.801272 29 H 4.156392 2.451050 6.055809 7.131282 5.640701 30 H 3.630526 4.618308 3.003009 3.491935 3.475459 31 H 2.175456 3.379594 7.461544 8.252676 7.944719 32 H 2.155023 2.782704 7.336926 8.309603 7.772510 33 H 2.882876 2.157807 6.992287 7.946450 7.049347 34 H 1.090752 3.414731 5.246895 5.917425 5.907090 35 H 1.088546 3.291934 5.361280 6.197830 6.078052 36 H 6.048049 4.843403 6.884139 7.678727 6.280185 37 H 5.710009 6.235789 4.462058 4.523888 4.456112 38 H 3.434212 2.193945 8.012923 9.090556 8.068624 39 O 4.509111 4.827931 2.869186 4.060068 3.294311 40 H 5.456102 5.715962 3.058223 4.128863 3.414079 41 O 4.603279 6.152197 2.776414 3.075561 4.067355 42 H 4.243298 6.065187 3.653355 3.962358 4.910543 16 17 18 19 20 16 C 0.000000 17 C 2.403804 0.000000 18 C 1.388076 1.389016 0.000000 19 H 2.143844 3.858734 3.385197 0.000000 20 H 3.856593 2.138120 3.381379 4.283962 0.000000 21 H 1.083024 3.385492 2.145081 2.468226 4.939614 22 H 3.386008 1.082816 2.147115 4.941549 2.459211 23 H 2.146464 2.146268 1.082955 4.279654 4.274101 24 H 8.641854 7.592222 8.645571 7.860268 5.607400 25 H 8.382979 7.037448 8.162123 8.000386 5.197890 26 C 8.857546 8.411036 9.161919 7.735555 6.789176 27 C 9.012365 8.188736 9.086127 8.227447 6.513130 28 H 6.580288 5.740541 6.147224 7.250128 5.829506 29 H 7.748653 6.399585 7.423026 7.681633 4.993393 30 H 4.286640 4.273918 4.628232 3.749855 3.717931 31 H 9.352895 9.081040 9.730011 8.173910 7.606622 32 H 9.501674 9.033646 9.827361 8.273493 7.280902 33 H 8.824081 8.023181 8.859529 8.183990 6.548350 34 H 7.037260 7.028245 7.531739 5.803113 5.782089 35 H 7.472529 7.372556 7.988967 6.037973 5.817270 36 H 7.914261 6.562908 7.395821 8.333958 5.871244 37 H 4.594227 4.528998 4.597517 4.968631 4.849925 38 H 10.074157 9.159453 10.106087 9.298931 7.422727 39 O 5.210447 4.636531 5.446357 4.328558 2.954964 40 H 5.183283 4.632062 5.392296 4.418281 3.156298 41 O 4.453737 5.190060 5.346352 2.614775 4.420806 42 H 5.340906 6.079122 6.258076 3.407775 5.166773 21 22 23 24 25 21 H 0.000000 22 H 4.280963 0.000000 23 H 2.472109 2.473439 0.000000 24 H 9.601870 7.861748 9.606385 0.000000 25 H 9.369574 7.126937 9.014019 1.743834 0.000000 26 C 9.639887 8.895892 10.132259 2.644908 3.425680 27 C 9.874087 8.497518 9.992044 2.141225 2.219324 28 H 7.160751 5.727427 6.437129 7.387879 6.091766 29 H 8.675591 6.420751 8.150998 3.465648 1.910147 30 H 5.001990 4.979233 5.516088 5.323287 5.021983 31 H 10.058885 9.601528 10.675298 3.704108 4.310667 32 H 10.302075 9.519751 10.831028 2.565821 3.790861 33 H 9.647103 8.305061 9.702983 3.056393 2.573519 34 H 7.708523 7.690601 8.498572 3.885238 4.342342 35 H 8.209482 8.044240 9.032874 3.237375 4.337609 36 H 8.712398 6.404110 7.857513 5.884081 4.307158 37 H 5.078492 4.969274 5.082135 7.148538 6.341314 38 H 10.949759 9.407480 11.000297 2.510471 2.627647 39 O 6.138384 5.254359 6.492300 4.643468 5.217846 40 H 6.080216 5.228313 6.395516 5.480519 6.035122 41 O 5.028331 6.157807 6.392007 6.167311 6.821610 42 H 5.866011 7.029004 7.303976 6.006938 6.852420 26 27 28 29 30 26 C 0.000000 27 C 1.536131 0.000000 28 H 7.180197 6.485752 0.000000 29 H 4.153431 2.932662 4.257208 0.000000 30 H 4.876947 5.017089 4.271003 4.284799 0.000000 31 H 1.090103 2.189048 7.347226 4.746335 5.241314 32 H 1.091994 2.147571 8.201639 4.902744 5.726586 33 H 2.170260 1.094172 5.610905 2.487868 4.692730 34 H 2.199021 3.114780 6.213105 4.420701 3.081423 35 H 2.200909 3.357378 7.581615 5.088605 4.107580 36 H 6.136177 5.015807 2.478828 2.423644 4.926379 37 H 6.654509 6.464716 2.480054 4.924133 2.443996 38 H 2.178672 1.091023 7.254403 3.532017 6.100528 39 O 5.745601 6.006387 7.849886 5.882458 4.354378 40 H 6.688556 6.939004 8.497307 6.696168 5.082662 41 O 6.098906 6.843614 8.078131 7.100678 3.896157 42 H 5.685234 6.610346 8.490446 7.263785 4.230782 31 32 33 34 35 31 H 0.000000 32 H 1.756283 0.000000 33 H 2.443821 3.042419 0.000000 34 H 2.382618 3.006955 3.152166 0.000000 35 H 2.810996 2.349880 3.911196 1.743614 0.000000 36 H 6.448535 7.041157 4.197508 5.945695 7.042542 37 H 6.825813 7.646649 5.785076 5.039188 6.383051 38 H 2.630008 2.398722 1.760478 4.098429 4.177934 39 O 6.641716 5.865273 6.460782 4.935219 4.138525 40 H 7.587545 6.762935 7.400350 5.861707 5.031925 41 O 6.653466 6.363700 7.116413 4.507415 4.058525 42 H 6.177213 5.862795 6.953174 4.169198 3.542624 36 37 38 39 40 36 H 0.000000 37 H 4.279040 0.000000 38 H 5.545724 7.453506 0.000000 39 O 7.579170 6.485288 6.859155 0.000000 40 H 8.306850 7.091558 7.767105 0.959866 0.000000 41 O 8.466500 6.056538 7.827469 2.724578 3.022278 42 H 8.766818 6.499257 7.552066 3.154833 3.555982 41 42 41 O 0.000000 42 H 0.959695 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3798412 0.2119543 0.1561414 Leave Link 202 at Sun Mar 4 10:17:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.5556797312 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032132456 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.5524664856 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.74D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 389.809 Ang**2 GePol: Cavity volume = 489.796 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152500874 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.5372163983 Hartrees. Leave Link 301 at Sun Mar 4 10:17:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44696 LenP2D= 96599. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 10:17:44 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 10:17:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000013 -0.000014 0.000053 Rot= 1.000000 0.000045 -0.000037 0.000040 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46163529261 Leave Link 401 at Sun Mar 4 10:17:53 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 7.02D-15 for 3405 2124. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2079. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-14 for 2635 2536. E= -1479.00511239979 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00511239979 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.27D-04 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00516047908 Delta-E= -0.000048079291 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00516047908 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=9.50D-05 DE=-4.81D-05 OVMax= 4.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-06 CP: 1.00D+00 1.11D+00 E= -1479.00516357490 Delta-E= -0.000003095823 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00516357490 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 9.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01-0.459D-01 0.106D+01 Coeff: -0.110D-01-0.459D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=2.63D-05 DE=-3.10D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00516371647 Delta-E= -0.000000141572 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00516371647 IErMin= 4 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.111D+00 0.517D+00 0.592D+00 Coeff: 0.295D-02-0.111D+00 0.517D+00 0.592D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=1.53D-05 DE=-1.42D-07 OVMax= 5.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.37D-01 E= -1479.00516375271 Delta-E= -0.000000036238 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00516375271 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.443D-01 0.931D-01 0.252D+00 0.697D+00 Coeff: 0.266D-02-0.443D-01 0.931D-01 0.252D+00 0.697D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=5.01D-06 DE=-3.62D-08 OVMax= 1.51D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.80D-01 8.09D-01 E= -1479.00516375553 Delta-E= -0.000000002815 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00516375553 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.453D-02-0.128D-01 0.307D-01 0.213D+00 0.773D+00 Coeff: 0.582D-03-0.453D-02-0.128D-01 0.307D-01 0.213D+00 0.773D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.12D-06 DE=-2.82D-09 OVMax= 3.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.89D-01 8.62D-01 CP: 9.92D-01 E= -1479.00516375571 Delta-E= -0.000000000182 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00516375571 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-04 0.402D-02-0.188D-01-0.190D-01 0.690D-02 0.347D+00 Coeff-Com: 0.680D+00 Coeff: -0.870D-04 0.402D-02-0.188D-01-0.190D-01 0.690D-02 0.347D+00 Coeff: 0.680D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=3.02D-07 DE=-1.82D-10 OVMax= 1.33D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00516376 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0036 KE= 1.473733166243D+03 PE=-7.578546751070D+03 EE= 2.576271204673D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 10:32:03 2018, MaxMem= 3087007744 cpu: 10148.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 10:32:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56341922D+02 Leave Link 801 at Sun Mar 4 10:32:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 10:32:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 10:32:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 10:32:04 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 10:32:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44696 LenP2D= 96599. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 10:32:26 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 10:32:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 10:37:13 2018, MaxMem= 3087007744 cpu: 3427.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.59053942D-01-1.51487368D-01 1.44440834D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000018992 -0.000032242 -0.000099708 2 6 -0.000024952 0.000017811 -0.000021534 3 6 -0.000103936 0.000180083 -0.000018474 4 6 0.000027532 -0.000124112 -0.000080044 5 6 -0.000121590 0.000188062 0.000011337 6 6 0.000018127 -0.000122866 -0.000053128 7 6 -0.000064340 0.000038668 -0.000052025 8 8 -0.000011575 -0.000014892 -0.000068426 9 14 -0.000009007 0.000010470 0.000004914 10 1 0.000000021 -0.000002194 -0.000006168 11 6 0.000003818 -0.000035475 0.000006851 12 6 0.000000192 -0.000028940 -0.000019229 13 6 0.000038886 -0.000005631 0.000027100 14 6 -0.000010304 0.000062997 -0.000005031 15 6 0.000110541 -0.000078106 0.000058140 16 6 0.000008686 0.000069766 0.000006599 17 6 0.000131559 -0.000073909 0.000070979 18 6 0.000080318 -0.000004114 0.000037178 19 1 -0.000003626 0.000011906 -0.000001357 20 1 0.000010657 -0.000011130 0.000007028 21 1 -0.000001026 0.000011144 -0.000002074 22 1 0.000013656 -0.000013255 0.000006898 23 1 0.000007357 -0.000000429 0.000003984 24 1 0.000002028 -0.000006598 -0.000002198 25 1 -0.000000608 -0.000000392 -0.000002939 26 6 0.000013875 -0.000063534 0.000072155 27 6 -0.000005016 -0.000029708 0.000059709 28 1 -0.000006407 0.000003506 -0.000003025 29 1 -0.000026079 0.000020082 0.000006748 30 1 0.000018929 -0.000016460 -0.000004269 31 1 -0.000000508 -0.000003590 0.000010802 32 1 0.000004148 -0.000010031 0.000007399 33 1 -0.000003073 0.000001408 0.000004539 34 1 -0.000002642 -0.000000202 0.000000360 35 1 0.000004003 -0.000004126 -0.000000301 36 1 -0.000030282 0.000022734 -0.000002695 37 1 0.000017750 -0.000014817 -0.000013161 38 1 -0.000000228 -0.000003989 0.000007614 39 8 -0.000021818 0.000020700 0.000012968 40 1 0.000001809 0.000001001 0.000005865 41 8 -0.000042355 0.000034211 0.000025840 42 1 -0.000005525 0.000006189 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188062 RMS 0.000045126 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 10:37:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 300 Point Number: 211 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439332 -0.274116 -1.206305 2 6 1.600552 -0.425093 0.625242 3 6 2.783255 -0.082494 1.284841 4 6 0.547148 -0.921466 1.398208 5 6 2.904590 -0.215604 2.660810 6 6 0.668832 -1.058045 2.773490 7 6 1.846573 -0.702755 3.412469 8 8 -0.331880 -0.523860 -1.159938 9 14 -1.664058 0.359099 -1.320567 10 1 1.120672 1.012185 -1.672292 11 6 1.524094 -1.905661 -2.089225 12 6 3.253732 0.000411 -1.665880 13 6 -2.369349 0.958487 0.292364 14 6 -3.496280 0.372027 0.872932 15 6 -1.738085 1.997777 0.982716 16 6 -3.977086 0.808466 2.101028 17 6 -2.213687 2.438494 2.209207 18 6 -3.336149 1.842357 2.769625 19 1 -4.004403 -0.431001 0.352015 20 1 -0.857589 2.468672 0.556438 21 1 -4.853781 0.344516 2.535881 22 1 -1.710260 3.244117 2.728845 23 1 -3.710328 2.184707 3.726483 24 1 3.195383 0.367004 -2.699227 25 1 3.768713 0.778596 -1.104598 26 6 2.962289 -2.257676 -2.470621 27 6 3.917179 -1.363582 -1.665338 28 1 1.939728 -0.804645 4.486268 29 1 3.633286 0.293101 0.737850 30 1 -0.378689 -1.200203 0.921168 31 1 3.165583 -3.316331 -2.308616 32 1 3.116592 -2.058254 -3.533105 33 1 4.012496 -1.741405 -0.642901 34 1 1.079323 -2.618404 -1.393584 35 1 0.851266 -1.852489 -2.943279 36 1 3.832949 0.063791 3.142347 37 1 -0.168212 -1.439579 3.344289 38 1 4.915136 -1.363113 -2.106260 39 8 -1.245634 1.648624 -2.255812 40 1 -1.919524 2.314111 -2.411831 41 8 -2.866748 -0.526246 -2.000371 42 1 -2.613131 -1.163908 -2.671251 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.47054 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. Point Number212 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 10:37:13 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439103 -0.274503 -1.207526 2 6 0 1.599657 -0.424478 0.624094 3 6 0 2.780296 -0.076757 1.284654 4 6 0 0.547746 -0.925537 1.396061 5 6 0 2.901047 -0.209482 2.660721 6 6 0 0.668963 -1.061981 2.771393 7 6 0 1.844615 -0.701576 3.411383 8 8 0 -0.332144 -0.524212 -1.161542 9 14 0 -1.664185 0.359248 -1.320504 10 1 0 1.120607 1.011431 -1.674661 11 6 0 1.524194 -1.906763 -2.088963 12 6 0 3.253723 -0.000510 -1.666455 13 6 0 -2.368138 0.958263 0.293146 14 6 0 -3.496628 0.373970 0.872848 15 6 0 -1.734624 1.995443 0.984616 16 6 0 -3.976815 0.810505 2.101155 17 6 0 -2.209531 2.436177 2.211367 18 6 0 -3.333624 1.842256 2.770879 19 1 0 -4.006463 -0.427417 0.351084 20 1 0 -0.852913 2.464679 0.559011 21 1 0 -4.854748 0.348249 2.535311 22 1 0 -1.704319 3.240095 2.731912 23 1 0 -3.707300 2.184649 3.727919 24 1 0 3.196023 0.364651 -2.700349 25 1 0 3.768521 0.778348 -1.105971 26 6 0 2.962732 -2.259669 -2.468355 27 6 0 3.917023 -1.364543 -1.663476 28 1 0 1.937344 -0.803282 4.485235 29 1 0 3.629076 0.302702 0.738359 30 1 0 -0.376562 -1.207970 0.918158 31 1 0 3.165611 -3.318115 -2.304477 32 1 0 3.118189 -2.061951 -3.530993 33 1 0 4.011411 -1.740835 -0.640382 34 1 0 1.078281 -2.618768 -1.393312 35 1 0 0.852386 -1.853969 -2.943849 36 1 0 3.827717 0.074056 3.143090 37 1 0 -0.166818 -1.447346 3.341469 38 1 0 4.915365 -1.364795 -2.103521 39 8 0 -1.246083 1.649082 -2.255492 40 1 0 -1.919618 2.315318 -2.409838 41 8 0 -2.867742 -0.525369 -1.999730 42 1 0 -2.614993 -1.162259 -2.671668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844750 0.000000 3 C 2.837052 1.396838 0.000000 4 C 2.827901 1.397680 2.391049 0.000000 5 C 4.135800 2.426456 1.387716 2.765886 0.000000 6 C 4.128563 2.425591 2.763835 1.387389 2.391904 7 C 4.656302 2.811720 2.406008 2.406979 1.386254 8 O 1.789353 2.632546 3.983889 2.734338 5.016201 9 Si 3.169353 3.879221 5.170141 3.731358 6.083991 10 H 1.404735 2.752381 3.563182 3.675506 4.843153 11 C 1.856999 3.092498 4.038318 3.749887 5.228383 12 C 1.891701 2.856974 2.989815 4.190106 4.346550 13 C 4.273969 4.214843 5.344224 3.642458 5.893501 14 C 5.395360 5.164447 6.306545 4.280120 6.668369 15 C 4.475565 4.135629 4.976799 3.729694 5.400043 16 C 6.438693 5.899486 6.863851 4.897208 6.975563 17 C 5.687630 5.021225 5.663215 4.423620 5.772299 18 C 6.564091 5.838153 6.578107 4.961435 6.564517 19 H 5.666289 5.612765 6.859637 4.699034 7.286674 20 H 3.984609 3.790326 4.492846 3.762454 5.065623 21 H 7.349096 6.775633 7.748462 5.666336 7.776835 22 H 6.144320 5.365468 5.762623 4.920242 5.754480 23 H 7.542646 6.678703 7.291941 5.763353 7.109221 24 H 2.392448 3.771344 4.030871 5.045645 5.399788 25 H 2.558319 3.023886 2.724497 4.420043 3.989522 26 C 2.802145 3.845665 4.345511 4.748239 5.523992 27 C 2.745208 3.389231 3.412040 4.572256 4.589669 28 H 5.738935 3.894346 3.388528 3.389531 2.147132 29 H 2.985903 2.158794 1.078358 3.381676 2.118451 30 H 2.947293 2.146107 3.373384 1.078196 3.843986 31 H 3.667111 4.404755 4.851467 5.125585 5.864025 32 H 3.378283 4.717203 5.219734 5.672254 6.466538 33 H 3.014723 3.024608 2.826759 4.099852 3.804633 34 H 2.379136 3.025999 4.065732 3.305919 5.055920 35 H 2.419457 3.915620 4.975496 4.448552 6.189714 36 H 4.975422 3.399724 2.138602 3.848312 1.082493 37 H 4.964664 3.398649 3.846360 2.137171 3.377503 38 H 3.751792 4.395225 4.206816 5.613922 5.300022 39 O 3.465348 4.548616 5.632307 4.814595 6.694931 40 H 4.408371 5.394119 6.438981 5.574575 7.438010 41 O 4.386278 5.181919 6.548951 4.832917 7.422838 42 H 4.400855 5.400893 6.777901 5.158040 7.731032 6 7 8 9 10 6 C 0.000000 7 C 1.386231 0.000000 8 O 4.093823 5.067680 0.000000 9 Si 4.920070 5.985631 1.606270 0.000000 10 H 4.926501 5.415388 2.175310 2.881984 0.000000 11 C 5.006809 5.639943 2.493501 3.986364 2.974959 12 C 5.244254 5.316156 3.658913 4.943170 2.360991 13 C 4.409884 5.497796 2.908457 1.859633 4.005800 14 C 4.797767 6.010809 3.867742 2.858121 5.311780 15 C 4.279912 5.096475 3.594663 2.827662 4.023975 16 C 5.053581 6.155658 5.070531 4.154472 6.346720 17 C 4.564698 5.265133 4.864668 4.133418 5.312338 18 C 4.945230 5.804781 5.483885 4.661089 6.347698 19 H 5.302846 6.608760 3.974673 2.983172 5.697435 20 H 4.432615 5.043595 3.487833 2.936593 3.316023 21 H 5.705775 6.837478 5.906087 5.004710 7.339519 22 H 4.913439 5.347278 5.586757 4.972219 5.689028 23 H 5.532380 6.265321 6.529658 5.743952 7.339822 24 H 6.193648 6.349521 3.950439 5.052289 2.403687 25 H 5.294150 5.128165 4.302930 5.453069 2.718306 26 C 5.843867 6.184590 3.946616 5.439177 3.837117 27 C 5.505407 5.521649 4.360449 5.851407 3.669512 28 H 2.147782 1.082636 6.092171 6.930302 6.473373 29 H 3.841596 3.367185 4.470422 5.679853 3.552095 30 H 2.132818 3.377312 2.189669 3.020886 3.726925 31 H 6.089979 6.423579 4.620225 6.149644 4.829459 32 H 6.835109 7.188129 4.459118 5.798238 4.108768 33 H 4.824211 4.710825 4.540733 6.089771 4.123282 34 H 4.464963 5.229531 2.535780 4.049074 3.641331 35 H 5.772771 6.534639 2.519521 3.723803 3.145361 36 H 3.377346 2.146225 6.015997 7.082795 5.605162 37 H 1.082600 2.146375 4.599632 5.219183 5.732766 38 H 6.472126 6.346931 5.397245 6.846599 4.497839 39 O 6.023856 6.869606 2.599081 1.647023 2.518965 40 H 6.704629 7.560272 3.484429 2.253465 3.388742 41 O 5.963208 7.177569 2.670546 1.640867 4.286531 42 H 6.357778 7.556709 2.810514 2.246033 4.435500 11 12 13 14 15 11 C 0.000000 12 C 2.608368 0.000000 13 C 5.388234 6.030307 0.000000 14 C 6.259610 7.221878 1.396761 0.000000 15 C 5.940875 5.991295 1.398289 2.397149 0.000000 16 C 7.429787 8.193491 2.424576 1.389201 2.770948 17 C 7.162029 7.128961 2.426717 2.775058 1.387336 18 C 7.827618 8.153457 2.802279 2.405194 2.402291 19 H 6.223380 7.547385 2.146526 1.083693 3.381252 20 H 5.636658 5.281507 2.153110 3.385083 1.085696 21 H 8.195114 9.139134 3.403329 2.146843 3.853969 22 H 7.755919 7.377624 3.405142 3.857870 2.145489 23 H 8.828607 9.073590 3.885234 3.387384 3.384222 24 H 2.885849 1.098003 6.346123 7.586791 6.367867 25 H 3.634982 1.088935 6.296704 7.540665 6.011363 26 C 1.529010 2.414853 6.811692 7.734534 7.217626 27 C 2.490115 1.516761 6.980476 8.026057 7.088231 28 H 6.678955 6.341970 6.262094 6.630483 5.794009 29 H 4.160050 2.452745 6.049343 7.127329 5.629857 30 H 3.625461 4.617051 3.008252 3.498484 3.480029 31 H 2.175456 3.379547 7.460390 8.253018 7.941305 32 H 2.155076 2.782878 7.337950 8.311637 7.771934 33 H 2.883083 2.157695 6.989654 7.945622 7.043956 34 H 1.090743 3.415030 5.245674 5.917918 5.904060 35 H 1.088551 3.291423 5.362701 6.200388 6.078111 36 H 6.050144 4.844249 6.876963 7.673980 6.268204 37 H 5.706153 6.234800 4.463747 4.527572 4.457080 38 H 3.434236 2.193936 8.011868 9.090857 8.065367 39 O 4.510676 4.828703 2.869110 4.059233 3.294987 40 H 5.457909 5.716567 3.057595 4.126962 3.414507 41 O 4.604923 6.152957 2.776337 3.075063 4.067526 42 H 4.245786 6.066461 3.653447 3.962433 4.910656 16 17 18 19 20 16 C 0.000000 17 C 2.403798 0.000000 18 C 1.388069 1.389021 0.000000 19 H 2.143847 3.858729 3.385194 0.000000 20 H 3.856586 2.138107 3.381375 4.283962 0.000000 21 H 1.083024 3.385492 2.145081 2.468217 4.939607 22 H 3.386001 1.082817 2.147116 4.941544 2.459199 23 H 2.146456 2.146278 1.082955 4.279650 4.274098 24 H 8.643080 7.591850 8.646036 7.862215 5.606018 25 H 8.383133 7.034930 8.161025 8.001703 5.193605 26 C 8.857973 8.408511 9.160756 7.737962 6.785540 27 C 9.011990 8.185020 9.083995 8.229113 6.508048 28 H 6.577645 5.732464 6.141742 7.249919 5.820682 29 H 7.743685 6.388333 7.414887 7.680138 4.979412 30 H 4.293663 4.279249 4.634724 3.755931 3.720786 31 H 9.352504 9.077272 9.727729 8.175988 7.601895 32 H 9.503218 9.032853 9.827630 8.276647 7.279297 33 H 8.822535 8.017483 8.855777 8.185010 6.541143 34 H 7.037415 7.025374 7.530348 5.805132 5.777760 35 H 7.474802 7.372716 7.990174 6.041527 5.816253 36 H 7.908142 6.549511 7.385789 8.331936 5.856692 37 H 4.599168 4.531176 4.601708 4.972477 4.849406 38 H 10.073832 9.155861 10.103998 9.300687 7.418018 39 O 5.209652 4.636872 5.446058 4.327330 2.956554 40 H 5.181271 4.631866 5.391013 4.415904 3.158201 41 O 4.453297 5.190119 5.346158 2.613925 4.421208 42 H 5.340992 6.079241 6.258184 3.407816 5.166904 21 22 23 24 25 21 H 0.000000 22 H 4.280962 0.000000 23 H 2.472108 2.473445 0.000000 24 H 9.603506 7.860724 9.606815 0.000000 25 H 9.370416 7.123308 9.012884 1.743829 0.000000 26 C 9.641105 8.892218 10.130898 2.644863 3.425628 27 C 9.874586 8.492445 9.989705 2.141275 2.219200 28 H 7.159661 5.717057 6.431428 7.387893 6.092319 29 H 8.672162 6.406842 8.142580 3.466423 1.909774 30 H 5.009106 4.983766 5.522539 5.322603 5.022378 31 H 10.059420 9.596434 10.672727 3.704106 4.310559 32 H 10.304214 9.517996 10.831099 2.566013 3.790905 33 H 9.646662 8.297687 9.698968 3.056370 2.573335 34 H 7.709611 7.686782 8.497153 3.885095 4.342851 35 H 8.212329 8.043662 9.034028 3.236388 4.337135 36 H 8.708030 6.387198 7.846854 5.884663 4.307441 37 H 5.084362 4.970671 5.086821 7.148119 6.341950 38 H 10.950269 9.402480 10.997936 2.510642 2.627436 39 O 6.137298 5.255045 6.491966 4.645425 5.217838 40 H 6.077734 5.228686 6.394133 5.482634 6.034673 41 O 5.027723 6.157979 6.391793 6.168651 6.821911 42 H 5.866069 7.029135 7.304084 6.008343 6.853220 26 27 28 29 30 26 C 0.000000 27 C 1.536148 0.000000 28 H 7.178084 6.483887 0.000000 29 H 4.158458 2.937931 4.257257 0.000000 30 H 4.870875 5.012408 4.271062 4.284810 0.000000 31 H 1.090103 2.189051 7.343923 4.752259 5.233076 32 H 1.091998 2.147587 8.199912 4.907133 5.721671 33 H 2.170346 1.094179 5.608272 2.494625 4.686929 34 H 2.199050 3.115208 6.212189 4.425558 3.074056 35 H 2.200965 3.357215 7.581053 5.091159 4.103990 36 H 6.138630 5.018030 2.478828 2.423730 4.926447 37 H 6.648910 6.460193 2.480024 4.924191 2.444121 38 H 2.178687 1.091020 7.252283 3.537142 6.095870 39 O 5.747849 6.007503 7.847656 5.877335 4.357852 40 H 6.691133 6.940087 8.493753 6.689527 5.086269 41 O 6.100970 6.844729 8.075943 7.098696 3.896921 42 H 5.688292 6.612459 8.489635 7.263801 4.230782 31 32 33 34 35 31 H 0.000000 32 H 1.756285 0.000000 33 H 2.443850 3.042465 0.000000 34 H 2.382488 3.006817 3.152923 0.000000 35 H 2.811321 2.349863 3.911292 1.743591 0.000000 36 H 6.451448 7.043389 4.200266 5.948919 7.044196 37 H 6.817739 7.641972 5.779176 5.033950 6.380387 38 H 2.630110 2.398654 1.760487 4.098787 4.177707 39 O 6.643680 5.869032 6.460756 4.935643 4.141109 40 H 7.589876 6.767345 7.400031 5.862246 5.035090 41 O 6.655347 6.366884 7.116737 4.507900 4.061514 42 H 6.180447 5.866622 6.954863 4.170838 3.546162 36 37 38 39 40 36 H 0.000000 37 H 4.279057 0.000000 38 H 5.547990 7.448712 0.000000 39 O 7.574222 6.486806 6.860757 0.000000 40 H 8.300007 7.092776 7.768787 0.959865 0.000000 41 O 8.463869 6.055859 7.828931 2.724597 3.022686 42 H 8.766322 6.498665 7.554476 3.154482 3.556072 41 42 41 O 0.000000 42 H 0.959694 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3798929 0.2120298 0.1562091 Leave Link 202 at Sun Mar 4 10:37:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.6914702670 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032145399 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.6882557271 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3493 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.93% GePol: Cavity surface area = 389.823 Ang**2 GePol: Cavity volume = 489.821 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152488003 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.6730069269 Hartrees. Leave Link 301 at Sun Mar 4 10:37:14 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44701 LenP2D= 96614. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 10:37:17 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 10:37:17 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000012 -0.000015 0.000053 Rot= 1.000000 0.000042 -0.000035 0.000038 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46166393450 Leave Link 401 at Sun Mar 4 10:37:25 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2183. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 2241 87. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1986. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-14 for 2573 2538. E= -1479.00512991542 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00512991542 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 3.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.38D-04 OVMax= 1.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00517796102 Delta-E= -0.000048045596 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00517796102 IErMin= 2 ErrMin= 5.28D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 3.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.60D-05 DE=-4.80D-05 OVMax= 4.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.11D+00 E= -1479.00518105878 Delta-E= -0.000003097762 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00518105878 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 9.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01-0.448D-01 0.106D+01 Coeff: -0.111D-01-0.448D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=2.70D-05 DE=-3.10D-06 OVMax= 1.16D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.19D-07 CP: 1.00D+00 1.13D+00 1.11D+00 E= -1479.00518120039 Delta-E= -0.000000141609 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00518120039 IErMin= 4 ErrMin= 6.07D-06 ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 6.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.111D+00 0.516D+00 0.593D+00 Coeff: 0.293D-02-0.111D+00 0.516D+00 0.593D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.57D-05 DE=-1.42D-07 OVMax= 5.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.36D-01 E= -1479.00518123674 Delta-E= -0.000000036353 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00518123674 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.445D-01 0.939D-01 0.253D+00 0.695D+00 Coeff: 0.267D-02-0.445D-01 0.939D-01 0.253D+00 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=5.07D-06 DE=-3.64D-08 OVMax= 1.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.78D-01 8.09D-01 E= -1479.00518123989 Delta-E= -0.000000003146 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00518123989 IErMin= 6 ErrMin= 3.90D-07 ErrMax= 3.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-03-0.464D-02-0.125D-01 0.311D-01 0.214D+00 0.772D+00 Coeff: 0.587D-03-0.464D-02-0.125D-01 0.311D-01 0.214D+00 0.772D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.01D-06 DE=-3.15D-09 OVMax= 4.06D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.13D+00 1.22D+00 7.87D-01 8.60D-01 CP: 9.94D-01 E= -1479.00518124010 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00518124010 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-04 0.400D-02-0.187D-01-0.190D-01 0.711D-02 0.346D+00 Coeff-Com: 0.681D+00 Coeff: -0.853D-04 0.400D-02-0.187D-01-0.190D-01 0.711D-02 0.346D+00 Coeff: 0.681D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=3.06D-07 DE=-2.10D-10 OVMax= 1.37D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00518124 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0036 KE= 1.473733123501D+03 PE=-7.578819403862D+03 EE= 2.576408092194D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 10:51:39 2018, MaxMem= 3087007744 cpu: 10182.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 10:51:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56518080D+02 Leave Link 801 at Sun Mar 4 10:51:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 10:51:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 10:51:40 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 10:51:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 10:51:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44701 LenP2D= 96614. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 10:52:02 2018, MaxMem= 3087007744 cpu: 262.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 10:52:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 10:56:48 2018, MaxMem= 3087007744 cpu: 3420.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.59463751D-01-1.51323404D-01 1.45278886D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000018176 -0.000032341 -0.000099280 2 6 -0.000024863 0.000017797 -0.000020751 3 6 -0.000106393 0.000182201 -0.000018633 4 6 0.000029024 -0.000125565 -0.000080801 5 6 -0.000124158 0.000190185 0.000012654 6 6 0.000019894 -0.000124364 -0.000052576 7 6 -0.000065598 0.000039352 -0.000052979 8 8 -0.000011297 -0.000014197 -0.000068212 9 14 -0.000007753 0.000012637 0.000004133 10 1 0.000000111 -0.000002191 -0.000006162 11 6 0.000003506 -0.000035577 0.000007389 12 6 0.000000680 -0.000029629 -0.000018507 13 6 0.000038976 -0.000005633 0.000026342 14 6 -0.000009082 0.000060894 -0.000004370 15 6 0.000108588 -0.000076496 0.000057665 16 6 0.000010150 0.000066169 0.000007027 17 6 0.000130020 -0.000073715 0.000070261 18 6 0.000079996 -0.000006157 0.000038046 19 1 -0.000003643 0.000011298 -0.000001441 20 1 0.000010870 -0.000010564 0.000006764 21 1 -0.000001148 0.000010512 -0.000001852 22 1 0.000013626 -0.000012753 0.000006960 23 1 0.000007337 -0.000000678 0.000004063 24 1 0.000002111 -0.000006543 -0.000002193 25 1 -0.000000484 -0.000000401 -0.000002731 26 6 0.000013188 -0.000063501 0.000071670 27 6 -0.000005290 -0.000030708 0.000059507 28 1 -0.000006513 0.000003555 -0.000003021 29 1 -0.000027190 0.000020035 0.000006975 30 1 0.000019837 -0.000016725 -0.000004106 31 1 -0.000000537 -0.000003811 0.000010632 32 1 0.000004050 -0.000009855 0.000007177 33 1 -0.000003014 0.000001248 0.000004679 34 1 -0.000002633 -0.000000231 0.000000568 35 1 0.000003867 -0.000004167 -0.000000228 36 1 -0.000031537 0.000022941 -0.000002896 37 1 0.000018585 -0.000014769 -0.000013476 38 1 -0.000000253 -0.000004090 0.000007567 39 8 -0.000019598 0.000021971 0.000013807 40 1 0.000001599 0.000001356 0.000005700 41 8 -0.000041443 0.000036230 0.000024020 42 1 -0.000005412 0.000006277 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190185 RMS 0.000045295 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 10:56:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 300 Point Number: 212 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439103 -0.274503 -1.207526 2 6 1.599657 -0.424478 0.624094 3 6 2.780296 -0.076757 1.284654 4 6 0.547746 -0.925537 1.396061 5 6 2.901047 -0.209482 2.660721 6 6 0.668963 -1.061981 2.771393 7 6 1.844615 -0.701576 3.411383 8 8 -0.332144 -0.524212 -1.161542 9 14 -1.664185 0.359248 -1.320504 10 1 1.120607 1.011431 -1.674661 11 6 1.524194 -1.906763 -2.088963 12 6 3.253723 -0.000510 -1.666455 13 6 -2.368138 0.958263 0.293146 14 6 -3.496628 0.373970 0.872848 15 6 -1.734624 1.995443 0.984616 16 6 -3.976815 0.810505 2.101155 17 6 -2.209531 2.436177 2.211367 18 6 -3.333624 1.842256 2.770879 19 1 -4.006463 -0.427417 0.351084 20 1 -0.852913 2.464679 0.559011 21 1 -4.854748 0.348249 2.535311 22 1 -1.704319 3.240095 2.731912 23 1 -3.707300 2.184649 3.727919 24 1 3.196023 0.364651 -2.700349 25 1 3.768521 0.778348 -1.105971 26 6 2.962732 -2.259669 -2.468355 27 6 3.917023 -1.364543 -1.663476 28 1 1.937344 -0.803282 4.485235 29 1 3.629076 0.302702 0.738359 30 1 -0.376562 -1.207970 0.918158 31 1 3.165611 -3.318115 -2.304477 32 1 3.118189 -2.061951 -3.530993 33 1 4.011411 -1.740835 -0.640382 34 1 1.078281 -2.618768 -1.393312 35 1 0.852386 -1.853969 -2.943849 36 1 3.827717 0.074056 3.143090 37 1 -0.166818 -1.447346 3.341469 38 1 4.915365 -1.364795 -2.103521 39 8 -1.246083 1.649082 -2.255492 40 1 -1.919618 2.315318 -2.409838 41 8 -2.867742 -0.525369 -1.999730 42 1 -2.614993 -1.162259 -2.671668 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.58204 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. Point Number213 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 10:56:49 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438884 -0.274889 -1.208736 2 6 0 1.598761 -0.423868 0.622955 3 6 0 2.777286 -0.070972 1.284483 4 6 0 0.548381 -0.929654 1.393912 5 6 0 2.897445 -0.203301 2.660650 6 6 0 0.669126 -1.065962 2.769294 7 6 0 1.842639 -0.700383 3.410304 8 8 0 -0.332401 -0.524546 -1.163134 9 14 0 -1.664293 0.359424 -1.320449 10 1 0 1.120567 1.010678 -1.677022 11 6 0 1.524285 -1.907864 -2.088687 12 6 0 3.253731 -0.001449 -1.667006 13 6 0 -2.366935 0.958044 0.293914 14 6 0 -3.496923 0.375841 0.872777 15 6 0 -1.731240 1.993160 0.986482 16 6 0 -3.976496 0.812438 2.101304 17 6 0 -2.205458 2.433874 2.213503 18 6 0 -3.331116 1.842089 2.772140 19 1 0 -4.008419 -0.423938 0.350178 20 1 0 -0.848371 2.460809 0.561525 21 1 0 -4.855622 0.351816 2.534783 22 1 0 -1.698514 3.236125 2.734939 23 1 0 -3.704291 2.184497 3.729371 24 1 0 3.196694 0.362310 -2.701435 25 1 0 3.768359 0.778056 -1.107296 26 6 0 2.963152 -2.261652 -2.466114 27 6 0 3.916862 -1.365530 -1.661627 28 1 0 1.934934 -0.801896 4.484210 29 1 0 3.624779 0.312392 0.738890 30 1 0 -0.374367 -1.215824 0.915139 31 1 0 3.165611 -3.319894 -2.300411 32 1 0 3.119741 -2.065597 -3.528898 33 1 0 4.010321 -1.740319 -0.637887 34 1 0 1.077262 -2.619123 -1.392998 35 1 0 0.853466 -1.855471 -2.944379 36 1 0 3.822381 0.084438 3.143859 37 1 0 -0.165361 -1.455190 3.338640 38 1 0 4.915585 -1.366505 -2.100798 39 8 0 -1.246487 1.649576 -2.255156 40 1 0 -1.919670 2.316540 -2.407879 41 8 0 -2.868708 -0.524449 -1.999135 42 1 0 -2.616817 -1.160562 -2.672129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844680 0.000000 3 C 2.837084 1.396810 0.000000 4 C 2.827629 1.397674 2.391093 0.000000 5 C 4.135779 2.426403 1.387726 2.765920 0.000000 6 C 4.128322 2.425547 2.763875 1.387384 2.391943 7 C 4.656135 2.811628 2.406000 2.406971 1.386249 8 O 1.789374 2.632420 3.983304 2.734661 5.015618 9 Si 3.169313 3.877872 5.167063 3.731676 6.080729 10 H 1.404743 2.752541 3.561629 3.677352 4.842152 11 C 1.856937 3.092053 4.040106 3.746702 5.229465 12 C 1.891680 2.856796 2.990505 4.189236 4.346986 13 C 4.273445 4.212444 5.338830 3.643139 5.887601 14 C 5.396140 5.164100 6.303557 4.282567 6.664820 15 C 4.473557 4.130749 4.967520 3.729009 5.389991 16 C 6.439330 5.898937 6.860115 4.899979 6.971058 17 C 5.685977 5.016833 5.653766 4.423650 5.761445 18 C 6.563678 5.835859 6.571568 4.963121 6.556754 19 H 5.667939 5.613811 6.858812 4.702079 7.285459 20 H 3.981131 3.783331 4.480845 3.760189 5.053211 21 H 7.350339 6.776122 7.746178 5.669832 7.773933 22 H 6.141910 5.359855 5.750957 4.919411 5.740907 23 H 7.542262 6.676507 7.285291 5.765199 7.101173 24 H 2.392503 3.771344 4.031276 5.045255 5.400131 25 H 2.558406 3.024160 2.724643 4.420472 3.989858 26 C 2.802074 3.844653 4.347482 4.743958 5.524928 27 C 2.744992 3.388160 3.413806 4.568694 4.590431 28 H 5.738766 3.894254 3.388519 3.389513 2.147119 29 H 2.986015 2.158766 1.078372 3.381709 2.118517 30 H 2.946876 2.146112 3.373428 1.078230 3.844056 31 H 3.666796 4.403186 4.853633 5.119684 5.864911 32 H 3.378619 4.716623 5.221536 5.668890 6.467462 33 H 3.014240 3.022977 2.828887 4.095170 3.805425 34 H 2.379108 3.025751 4.068422 3.301649 5.057798 35 H 2.419382 3.915459 4.976826 4.446457 6.190627 36 H 4.975465 3.399679 2.138610 3.848347 1.082493 37 H 4.964406 3.398631 3.846399 2.137190 3.377525 38 H 3.751646 4.394168 4.208426 5.610374 5.300690 39 O 3.465513 4.547321 5.628506 4.815565 6.691074 40 H 4.408325 5.392137 6.433906 5.575182 7.432642 41 O 4.386611 5.181095 6.547140 4.832541 7.420596 42 H 4.401664 5.401055 6.777782 5.157954 7.730586 6 7 8 9 10 6 C 0.000000 7 C 1.386245 0.000000 8 O 4.093919 5.067352 0.000000 9 Si 4.919611 5.983460 1.606265 0.000000 10 H 4.928078 5.415718 2.175342 2.882139 0.000000 11 C 5.004005 5.638995 2.493491 3.987206 2.974953 12 C 5.243484 5.315897 3.658943 4.943410 2.361121 13 C 4.409282 5.493886 2.908674 1.859628 4.006248 14 C 4.799118 6.009012 3.869086 2.858153 5.312787 15 C 4.277663 5.089470 3.593945 2.827633 4.023969 16 C 5.055334 6.153409 5.071834 4.154503 6.347841 17 C 4.563002 5.257661 4.864388 4.133403 5.312637 18 C 4.945575 5.799928 5.484491 4.661103 6.348525 19 H 5.305068 6.608757 3.976599 2.983216 5.698610 20 H 4.428900 5.034900 3.486118 2.936559 3.315221 21 H 5.708584 6.836693 5.907802 5.004743 7.340860 22 H 4.910687 5.337788 5.586043 4.972198 5.689044 23 H 5.532993 6.260414 6.530326 5.743968 7.340721 24 H 6.193338 6.349499 3.950620 5.053348 2.404186 25 H 5.294676 5.128634 4.303037 5.452926 2.718365 26 C 5.839668 6.182669 3.946639 5.440205 3.837438 27 C 5.501871 5.519900 4.360273 5.851595 3.669587 28 H 2.147775 1.082635 6.091816 6.928000 6.473747 29 H 3.841651 3.367223 4.469613 5.676036 3.548987 30 H 2.132892 3.377373 2.190626 3.023768 3.729804 31 H 6.083959 6.420619 4.619898 6.150259 4.829563 32 H 6.831691 7.186607 4.459704 5.800427 4.109697 33 H 4.819463 4.708308 4.540179 6.089012 4.122920 34 H 4.461340 5.228678 2.535200 4.048844 3.641154 35 H 5.770907 6.534117 2.520015 3.725858 3.145210 36 H 3.377385 2.146232 6.015252 7.078790 5.603446 37 H 1.082600 2.146377 4.599996 5.219840 5.735065 38 H 6.468425 6.344994 5.397172 6.847085 4.498083 39 O 6.024020 6.867492 2.599014 1.647037 2.519003 40 H 6.704200 7.556987 3.484334 2.253447 3.388579 41 O 5.962165 7.175638 2.670534 1.640872 4.286571 42 H 6.357315 7.556091 2.810718 2.246040 4.435376 11 12 13 14 15 11 C 0.000000 12 C 2.608299 0.000000 13 C 5.388116 6.029736 0.000000 14 C 6.260838 7.222477 1.396752 0.000000 15 C 5.939116 5.989107 1.398293 2.397141 0.000000 16 C 7.430656 8.193824 2.424572 1.389203 2.770939 17 C 7.160343 7.126843 2.426721 2.775055 1.387332 18 C 7.827178 8.152599 2.802283 2.405194 2.402291 19 H 6.225826 7.548930 2.146511 1.083690 3.381241 20 H 5.633687 5.277908 2.153127 3.385084 1.085699 21 H 8.196696 9.140100 3.403318 2.146836 3.853960 22 H 7.753349 7.374533 3.405150 3.857868 2.145492 23 H 8.828093 9.072669 3.885238 3.387383 3.384225 24 H 2.885499 1.098006 6.346730 7.588127 6.367491 25 H 3.634992 1.088919 6.295841 7.541007 6.008825 26 C 1.529038 2.414856 6.811315 7.735446 7.215342 27 C 2.490167 1.516736 6.979199 8.026193 7.084796 28 H 6.677932 6.341719 6.257959 6.628316 5.786819 29 H 4.163749 2.454487 6.042806 7.123243 5.619006 30 H 3.620326 4.615763 3.013627 3.505075 3.484792 31 H 2.175456 3.379504 7.459245 8.253298 7.937970 32 H 2.155126 2.783038 7.338930 8.313579 7.771369 33 H 2.883274 2.157587 6.987046 7.944743 7.038677 34 H 1.090735 3.415307 5.244453 5.918337 5.901082 35 H 1.088555 3.290950 5.364083 6.202847 6.078185 36 H 6.052276 4.845117 6.869716 7.669089 6.256213 37 H 5.702253 6.233782 4.465532 4.531275 4.458222 38 H 3.434259 2.193926 8.010821 9.091105 8.062191 39 O 4.512236 4.829469 2.869037 4.058426 3.295641 40 H 5.459697 5.717171 3.056998 4.125135 3.414933 41 O 4.606543 6.153707 2.776262 3.074581 4.067689 42 H 4.248245 6.067714 3.653538 3.962509 4.910768 16 17 18 19 20 16 C 0.000000 17 C 2.403793 0.000000 18 C 1.388063 1.389026 0.000000 19 H 2.143849 3.858723 3.385192 0.000000 20 H 3.856580 2.138093 3.381369 4.283963 0.000000 21 H 1.083023 3.385492 2.145081 2.468207 4.939601 22 H 3.385993 1.082817 2.147116 4.941539 2.459184 23 H 2.146449 2.146287 1.082955 4.279646 4.274093 24 H 8.644279 7.591524 8.646507 7.864107 5.604745 25 H 8.383261 7.032491 8.159948 8.002956 5.189492 26 C 8.858332 8.406028 9.159575 7.740251 6.782031 27 C 9.011564 8.181375 9.081866 8.230676 6.503131 28 H 6.574900 5.724436 6.136214 7.249587 5.812013 29 H 7.738578 6.377055 7.406657 7.678476 4.965504 30 H 4.300717 4.284734 4.641299 3.761994 3.723890 31 H 9.352056 9.073568 9.725447 8.177951 7.597319 32 H 9.504674 9.032062 9.827851 8.279670 7.277762 33 H 8.820940 8.011880 8.852042 8.185922 6.534138 34 H 7.037487 7.022527 7.528917 5.807034 5.773555 35 H 7.476977 7.372872 7.991325 6.044941 5.815315 36 H 7.901859 6.536073 7.375638 8.329737 5.842218 37 H 4.604116 4.533514 4.605972 4.976292 4.849115 38 H 10.073457 9.152339 10.101914 9.302341 7.413466 39 O 5.208885 4.637203 5.445773 4.326141 2.958088 40 H 5.179342 4.631696 5.389794 4.413612 3.160040 41 O 4.452871 5.190173 5.345970 2.613104 4.421596 42 H 5.341079 6.079358 6.258291 3.407860 5.167035 21 22 23 24 25 21 H 0.000000 22 H 4.280961 0.000000 23 H 2.472109 2.473450 0.000000 24 H 9.605096 7.859773 9.607249 0.000000 25 H 9.371204 7.119802 9.011766 1.743826 0.000000 26 C 9.642220 8.888624 10.129515 2.644824 3.425576 27 C 9.874998 8.487488 9.987368 2.141325 2.219075 28 H 7.158419 5.706795 6.425666 7.387890 6.092835 29 H 8.668563 6.392955 8.134066 3.467216 1.909413 30 H 5.016213 4.988476 5.529058 5.321897 5.022746 31 H 10.059857 9.591446 10.670152 3.704107 4.310455 32 H 10.306237 9.516275 10.831121 2.566193 3.790940 33 H 9.646129 8.290461 9.694966 3.056349 2.573150 34 H 7.710580 7.683015 8.495686 3.884964 4.343323 35 H 8.215048 8.043109 9.035122 3.235473 4.336697 36 H 8.703459 6.370293 7.836062 5.885250 4.307707 37 H 5.090187 4.972268 5.091564 7.147673 6.342545 38 H 10.950695 9.397598 10.995578 2.510807 2.627225 39 O 6.136248 5.255712 6.491648 4.647373 5.217836 40 H 6.075348 5.229065 6.392819 5.484740 6.034246 41 O 5.027134 6.158143 6.391585 6.169981 6.822211 42 H 5.866129 7.029262 7.304192 6.009734 6.854008 26 27 28 29 30 26 C 0.000000 27 C 1.536163 0.000000 28 H 7.176011 6.482055 0.000000 29 H 4.163593 2.943334 4.257305 0.000000 30 H 4.864736 5.007671 4.271122 4.284819 0.000000 31 H 1.090103 2.189055 7.340706 4.758328 5.224778 32 H 1.092002 2.147603 8.198208 4.911610 5.716674 33 H 2.170430 1.094187 5.605689 2.501556 4.681076 34 H 2.199078 3.115603 6.211239 4.430415 3.066589 35 H 2.201021 3.357065 7.580471 5.093749 4.100317 36 H 6.141189 5.020361 2.478827 2.423816 4.926516 37 H 6.643278 6.455636 2.479992 4.924247 2.444246 38 H 2.178701 1.091018 7.250200 3.542414 6.091154 39 O 5.750067 6.008603 7.845394 5.872104 4.361408 40 H 6.693667 6.941155 8.490201 6.682790 5.089990 41 O 6.102994 6.845822 8.073767 7.096651 3.897785 42 H 5.691300 6.614536 8.488832 7.263757 4.230854 31 32 33 34 35 31 H 0.000000 32 H 1.756288 0.000000 33 H 2.443886 3.042513 0.000000 34 H 2.382369 3.006690 3.153621 0.000000 35 H 2.811627 2.349855 3.911381 1.743569 0.000000 36 H 6.454525 7.045710 4.203172 5.952141 7.045874 37 H 6.809654 7.637249 5.773247 5.028643 6.377661 38 H 2.630206 2.398595 1.760496 4.099116 4.177502 39 O 6.645622 5.872723 6.460726 4.936084 4.143693 40 H 7.592168 6.771666 7.399714 5.862794 5.038233 41 O 6.657198 6.369995 7.117049 4.508408 4.064442 42 H 6.183637 5.870369 6.956524 4.172505 3.549631 36 37 38 39 40 36 H 0.000000 37 H 4.279074 0.000000 38 H 5.550383 7.443880 0.000000 39 O 7.569177 6.488371 6.862339 0.000000 40 H 8.293083 7.094083 7.770446 0.959864 0.000000 41 O 8.461194 6.055262 7.830365 2.724616 3.023072 42 H 8.765786 6.498137 7.556845 3.154132 3.556132 41 42 41 O 0.000000 42 H 0.959693 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3799424 0.2121057 0.1562773 Leave Link 202 at Sun Mar 4 10:56:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.8265679793 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032158427 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.8233521366 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 389.839 Ang**2 GePol: Cavity volume = 489.849 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152475578 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.8081045788 Hartrees. Leave Link 301 at Sun Mar 4 10:56:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44711 LenP2D= 96630. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 10:56:52 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 10:56:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000011 -0.000016 0.000053 Rot= 1.000000 0.000040 -0.000033 0.000036 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46169418115 Leave Link 401 at Sun Mar 4 10:57:01 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1952. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2143 1595. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 2572 2537. E= -1479.00514746650 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00514746650 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 3.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=5.51D-04 OVMax= 1.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1479.00519552945 Delta-E= -0.000048062952 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00519552945 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 3.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.71D-05 DE=-4.81D-05 OVMax= 4.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.11D+00 E= -1479.00519863275 Delta-E= -0.000003103298 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00519863275 IErMin= 3 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01-0.432D-01 0.105D+01 Coeff: -0.113D-01-0.432D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=2.77D-05 DE=-3.10D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.27D-07 CP: 1.00D+00 1.13D+00 1.10D+00 E= -1479.00519877495 Delta-E= -0.000000142208 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00519877495 IErMin= 4 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-02-0.111D+00 0.515D+00 0.593D+00 Coeff: 0.290D-02-0.111D+00 0.515D+00 0.593D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=1.62D-05 DE=-1.42D-07 OVMax= 5.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.34D-01 E= -1479.00519881191 Delta-E= -0.000000036954 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00519881191 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.448D-01 0.948D-01 0.254D+00 0.693D+00 Coeff: 0.267D-02-0.448D-01 0.948D-01 0.254D+00 0.693D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=5.14D-06 DE=-3.70D-08 OVMax= 1.57D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.76D-01 8.09D-01 E= -1479.00519881500 Delta-E= -0.000000003094 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00519881500 IErMin= 6 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-03-0.479D-02-0.121D-01 0.316D-01 0.214D+00 0.770D+00 Coeff: 0.595D-03-0.479D-02-0.121D-01 0.316D-01 0.214D+00 0.770D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.01D-06 DE=-3.09D-09 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.85D-01 8.58D-01 CP: 9.95D-01 E= -1479.00519881517 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00519881517 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.398D-02-0.187D-01-0.189D-01 0.741D-02 0.344D+00 Coeff-Com: 0.682D+00 Coeff: -0.831D-04 0.398D-02-0.187D-01-0.189D-01 0.741D-02 0.344D+00 Coeff: 0.682D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.59D-09 MaxDP=3.10D-07 DE=-1.73D-10 OVMax= 1.41D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00519882 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0036 KE= 1.473733092483D+03 PE=-7.579090723428D+03 EE= 2.576544327551D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 11:11:12 2018, MaxMem= 3087007744 cpu: 10151.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 11:11:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56635559D+02 Leave Link 801 at Sun Mar 4 11:11:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 11:11:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 11:11:13 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 11:11:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 11:11:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44711 LenP2D= 96630. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 11:11:35 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 11:11:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 11:16:20 2018, MaxMem= 3087007744 cpu: 3417.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.59872138D-01-1.51170251D-01 1.46084110D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000017387 -0.000032426 -0.000098929 2 6 -0.000024880 0.000017829 -0.000020009 3 6 -0.000109066 0.000184844 -0.000018707 4 6 0.000030594 -0.000127731 -0.000081805 5 6 -0.000126940 0.000193323 0.000013881 6 6 0.000021594 -0.000126319 -0.000052570 7 6 -0.000066604 0.000039719 -0.000053716 8 8 -0.000011008 -0.000013468 -0.000068089 9 14 -0.000006458 0.000014719 0.000003543 10 1 0.000000180 -0.000002164 -0.000006158 11 6 0.000003222 -0.000035702 0.000007899 12 6 0.000001177 -0.000030305 -0.000017799 13 6 0.000039194 -0.000005724 0.000025685 14 6 -0.000007794 0.000058768 -0.000003646 15 6 0.000106676 -0.000074845 0.000057169 16 6 0.000011647 0.000062551 0.000007504 17 6 0.000128345 -0.000073418 0.000069535 18 6 0.000079562 -0.000008015 0.000038812 19 1 -0.000003631 0.000010688 -0.000001506 20 1 0.000010974 -0.000010130 0.000006539 21 1 -0.000001241 0.000009851 -0.000001621 22 1 0.000013585 -0.000012238 0.000007028 23 1 0.000007313 -0.000000899 0.000004131 24 1 0.000002196 -0.000006495 -0.000002175 25 1 -0.000000361 -0.000000420 -0.000002549 26 6 0.000012535 -0.000063431 0.000071364 27 6 -0.000005525 -0.000031643 0.000059507 28 1 -0.000006608 0.000003608 -0.000003028 29 1 -0.000028182 0.000020076 0.000007140 30 1 0.000020830 -0.000016966 -0.000003905 31 1 -0.000000560 -0.000004001 0.000010480 32 1 0.000003960 -0.000009698 0.000006985 33 1 -0.000002960 0.000001005 0.000004742 34 1 -0.000002625 -0.000000252 0.000000762 35 1 0.000003749 -0.000004205 -0.000000166 36 1 -0.000032705 0.000022983 -0.000003145 37 1 0.000019326 -0.000014905 -0.000013727 38 1 -0.000000272 -0.000004183 0.000007539 39 8 -0.000017443 0.000023274 0.000014683 40 1 0.000001391 0.000001711 0.000005555 41 8 -0.000040489 0.000038249 0.000022304 42 1 -0.000005311 0.000006382 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193323 RMS 0.000045569 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 11:16:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 300 Point Number: 213 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438884 -0.274889 -1.208736 2 6 1.598761 -0.423868 0.622955 3 6 2.777286 -0.070972 1.284483 4 6 0.548381 -0.929654 1.393912 5 6 2.897445 -0.203301 2.660650 6 6 0.669126 -1.065962 2.769294 7 6 1.842639 -0.700383 3.410304 8 8 -0.332401 -0.524546 -1.163134 9 14 -1.664293 0.359424 -1.320449 10 1 1.120567 1.010678 -1.677022 11 6 1.524285 -1.907864 -2.088687 12 6 3.253731 -0.001449 -1.667006 13 6 -2.366935 0.958044 0.293914 14 6 -3.496923 0.375841 0.872777 15 6 -1.731240 1.993160 0.986482 16 6 -3.976496 0.812438 2.101304 17 6 -2.205458 2.433874 2.213503 18 6 -3.331116 1.842089 2.772140 19 1 -4.008419 -0.423938 0.350178 20 1 -0.848371 2.460809 0.561525 21 1 -4.855622 0.351816 2.534783 22 1 -1.698514 3.236125 2.734939 23 1 -3.704291 2.184497 3.729371 24 1 3.196694 0.362310 -2.701435 25 1 3.768359 0.778056 -1.107296 26 6 2.963152 -2.261652 -2.466114 27 6 3.916862 -1.365530 -1.661627 28 1 1.934934 -0.801896 4.484210 29 1 3.624779 0.312392 0.738890 30 1 -0.374367 -1.215824 0.915139 31 1 3.165611 -3.319894 -2.300411 32 1 3.119741 -2.065597 -3.528898 33 1 4.010321 -1.740319 -0.637887 34 1 1.077262 -2.619123 -1.392998 35 1 0.853466 -1.855471 -2.944379 36 1 3.822381 0.084438 3.143859 37 1 -0.165361 -1.455190 3.338640 38 1 4.915585 -1.366505 -2.100798 39 8 -1.246487 1.649576 -2.255156 40 1 -1.919670 2.316540 -2.407879 41 8 -2.868708 -0.524449 -1.999135 42 1 -2.616817 -1.160562 -2.672129 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.69354 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. Point Number214 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 11:16:21 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438675 -0.275273 -1.209934 2 6 0 1.597863 -0.423261 0.621823 3 6 0 2.774224 -0.065137 1.284327 4 6 0 0.549055 -0.933822 1.391759 5 6 0 2.893784 -0.197061 2.660595 6 6 0 0.669328 -1.069993 2.767191 7 6 0 1.840651 -0.699185 3.409230 8 8 0 -0.332650 -0.524862 -1.164712 9 14 0 -1.664384 0.359626 -1.320402 10 1 0 1.120552 1.009930 -1.679372 11 6 0 1.524367 -1.908963 -2.088396 12 6 0 3.253758 -0.002402 -1.667531 13 6 0 -2.365738 0.957827 0.294669 14 6 0 -3.497163 0.377635 0.872721 15 6 0 -1.727939 1.990932 0.988311 16 6 0 -3.976130 0.814262 2.101477 17 6 0 -2.201476 2.431595 2.215610 18 6 0 -3.328633 1.841862 2.773404 19 1 0 -4.010264 -0.420576 0.349304 20 1 0 -0.843965 2.457064 0.563978 21 1 0 -4.856400 0.355211 2.534300 22 1 0 -1.692861 3.232220 2.737916 23 1 0 -3.701314 2.184259 3.730831 24 1 0 3.197395 0.359982 -2.702484 25 1 0 3.768228 0.777723 -1.108572 26 6 0 2.963550 -2.263622 -2.463900 27 6 0 3.916695 -1.366539 -1.659787 28 1 0 1.932505 -0.800499 4.483192 29 1 0 3.620392 0.322177 0.739440 30 1 0 -0.372096 -1.223774 0.912107 31 1 0 3.165587 -3.321665 -2.296419 32 1 0 3.121250 -2.069188 -3.526821 33 1 0 4.009228 -1.739854 -0.635416 34 1 0 1.076266 -2.619468 -1.392643 35 1 0 0.854508 -1.856989 -2.944870 36 1 0 3.816941 0.094931 3.144652 37 1 0 -0.163830 -1.463124 3.335801 38 1 0 4.915797 -1.368238 -2.098088 39 8 0 -1.246846 1.650105 -2.254802 40 1 0 -1.919682 2.317776 -2.405951 41 8 0 -2.869645 -0.523489 -1.998583 42 1 0 -2.618600 -1.158818 -2.672632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844608 0.000000 3 C 2.837109 1.396778 0.000000 4 C 2.827352 1.397667 2.391136 0.000000 5 C 4.135753 2.426348 1.387736 2.765956 0.000000 6 C 4.128075 2.425499 2.763912 1.387380 2.391982 7 C 4.655960 2.811533 2.405990 2.406962 1.386244 8 O 1.789394 2.632283 3.982689 2.734995 5.015008 9 Si 3.169270 3.876520 5.163940 3.732042 6.077427 10 H 1.404750 2.752702 3.560044 3.679216 4.841125 11 C 1.856874 3.091602 4.041918 3.743476 5.230566 12 C 1.891661 2.856616 2.991213 4.188343 4.347430 13 C 4.272929 4.210056 5.333394 3.643894 5.881661 14 C 5.396873 5.163688 6.300457 4.284997 6.661154 15 C 4.471623 4.125967 4.958278 3.728493 5.379978 16 C 6.439925 5.898325 6.856264 4.902734 6.966427 17 C 5.684381 5.012518 5.644338 4.423820 5.750610 18 C 6.563267 5.833562 6.564972 4.964860 6.548924 19 H 5.669504 5.614745 6.857834 4.705053 7.284085 20 H 3.977798 3.776526 4.468970 3.758170 5.040928 21 H 7.351515 6.776511 7.743743 5.673267 7.770863 22 H 6.139589 5.354368 5.739367 4.918764 5.727413 23 H 7.541879 6.674306 7.278582 5.767090 7.093053 24 H 2.392562 3.771339 4.031683 5.044845 5.400471 25 H 2.558495 3.024420 2.724780 4.420873 3.990172 26 C 2.802001 3.843659 4.349528 4.739648 5.525937 27 C 2.744780 3.387108 3.415655 4.565105 4.591266 28 H 5.738590 3.894158 3.388508 3.389494 2.147104 29 H 2.986117 2.158734 1.078385 3.381740 2.118585 30 H 2.946456 2.146119 3.373473 1.078266 3.844128 31 H 3.666494 4.401663 4.855913 5.113774 5.865919 32 H 3.378928 4.716040 5.223390 5.665481 6.468440 33 H 3.013770 3.021382 2.831136 4.090467 3.806326 34 H 2.379070 3.025469 4.071098 3.297309 5.059660 35 H 2.419313 3.915285 4.978168 4.444310 6.191546 36 H 4.975502 3.399631 2.138618 3.848382 1.082493 37 H 4.964143 3.398611 3.846437 2.137210 3.377547 38 H 3.751503 4.393130 4.210124 5.606798 5.301439 39 O 3.465668 4.546008 5.624633 4.816570 6.687149 40 H 4.408279 5.390160 6.428778 5.575855 7.427230 41 O 4.386934 5.180270 6.545291 4.832215 7.418328 42 H 4.402455 5.401207 6.777626 5.157900 7.730113 6 7 8 9 10 6 C 0.000000 7 C 1.386258 0.000000 8 O 4.094020 5.067009 0.000000 9 Si 4.919191 5.981285 1.606260 0.000000 10 H 4.929667 5.416041 2.175376 2.882295 0.000000 11 C 5.001169 5.638040 2.493480 3.988037 2.974946 12 C 5.242689 5.315626 3.658977 4.943650 2.361254 13 C 4.408747 5.489981 2.908884 1.859623 4.006716 14 C 4.800447 6.007136 3.870372 2.858180 5.313782 15 C 4.275578 5.082560 3.593266 2.827606 4.024028 16 C 5.057061 6.151072 5.073085 4.154530 6.348959 17 C 4.561455 5.250267 4.864127 4.133389 5.312993 18 C 4.945971 5.795058 5.485076 4.661116 6.349377 19 H 5.307212 6.608629 3.978437 2.983251 5.699750 20 H 4.425420 5.026384 3.484494 2.936533 3.314536 21 H 5.711315 6.835770 5.909445 5.004769 7.342183 22 H 4.908139 5.328444 5.585369 4.972179 5.689139 23 H 5.533648 6.255481 6.530971 5.743982 7.341644 24 H 6.193005 6.349460 3.950812 5.054409 2.404676 25 H 5.295166 5.129069 4.303148 5.452793 2.718441 26 C 5.835454 6.180779 3.946659 5.441212 3.837743 27 C 5.498316 5.518176 4.360098 5.851775 3.669660 28 H 2.147767 1.082634 6.091448 6.925692 6.474112 29 H 3.841704 3.367260 4.468760 5.672143 3.545822 30 H 2.132967 3.377435 2.191624 3.026757 3.732720 31 H 6.077951 6.417732 4.619581 6.150864 4.829662 32 H 6.828244 7.185099 4.460261 5.802561 4.110575 33 H 4.814705 4.705835 4.539633 6.088258 4.122573 34 H 4.457655 5.227787 2.534634 4.048627 3.640976 35 H 5.768995 6.533573 2.520490 3.727880 3.145074 36 H 3.377424 2.146240 6.014472 7.074722 5.601691 37 H 1.082599 2.146378 4.600376 5.220565 5.737386 38 H 6.464704 6.343084 5.397099 6.847561 4.498321 39 O 6.024207 6.865352 2.598948 1.647051 2.519031 40 H 6.703831 7.553707 3.484241 2.253430 3.388422 41 O 5.961174 7.173715 2.670521 1.640876 4.286600 42 H 6.356889 7.555477 2.810923 2.246047 4.435233 11 12 13 14 15 11 C 0.000000 12 C 2.608236 0.000000 13 C 5.387987 6.029179 0.000000 14 C 6.261989 7.223035 1.396743 0.000000 15 C 5.937407 5.987001 1.398297 2.397132 0.000000 16 C 7.431450 8.194122 2.424568 1.389205 2.770930 17 C 7.158688 7.124795 2.426724 2.775051 1.387330 18 C 7.826711 8.151754 2.802287 2.405194 2.402291 19 H 6.228147 7.550398 2.146496 1.083688 3.381229 20 H 5.630833 5.274461 2.153145 3.385086 1.085702 21 H 8.198170 9.141003 3.403306 2.146828 3.853950 22 H 7.750846 7.371552 3.405156 3.857864 2.145494 23 H 8.827548 9.071759 3.885243 3.387382 3.384228 24 H 2.885176 1.098010 6.347346 7.589435 6.367173 25 H 3.635004 1.088903 6.295003 7.541320 6.006384 26 C 1.529063 2.414858 6.810929 7.736284 7.213118 27 C 2.490214 1.516713 6.977933 8.026272 7.081450 28 H 6.676904 6.341456 6.253826 6.626070 5.779717 29 H 4.167489 2.456274 6.036193 7.119019 5.608148 30 H 3.615118 4.614444 3.019143 3.511710 3.489764 31 H 2.175455 3.379465 7.458106 8.253515 7.934717 32 H 2.155174 2.783186 7.339867 8.315426 7.770819 33 H 2.883450 2.157484 6.984464 7.943812 7.033516 34 H 1.090727 3.415563 5.243229 5.918678 5.898160 35 H 1.088559 3.290515 5.365425 6.205207 6.078276 36 H 6.054443 4.846004 6.862399 7.664053 6.244223 37 H 5.698306 6.232732 4.467425 4.535004 4.459557 38 H 3.434280 2.193915 8.009783 9.091297 8.059102 39 O 4.513788 4.830228 2.868966 4.057648 3.296270 40 H 5.461468 5.717777 3.056431 4.123383 3.415349 41 O 4.608139 6.154444 2.776188 3.074116 4.067843 42 H 4.250673 6.068946 3.653628 3.962586 4.910877 16 17 18 19 20 16 C 0.000000 17 C 2.403787 0.000000 18 C 1.388057 1.389029 0.000000 19 H 2.143851 3.858716 3.385189 0.000000 20 H 3.856574 2.138077 3.381363 4.283964 0.000000 21 H 1.083023 3.385492 2.145081 2.468198 4.939594 22 H 3.385986 1.082818 2.147116 4.941533 2.459166 23 H 2.146442 2.146295 1.082956 4.279643 4.274087 24 H 8.645454 7.591248 8.646987 7.865942 5.603582 25 H 8.383366 7.030138 8.158895 8.004140 5.185551 26 C 8.858623 8.403593 9.158380 7.742417 6.778650 27 C 9.011087 8.177808 9.079747 8.232131 6.498382 28 H 6.572062 5.716482 6.130663 7.249130 5.803512 29 H 7.733333 6.365757 7.398338 7.676640 4.951668 30 H 4.307813 4.290393 4.647974 3.768042 3.727255 31 H 9.351550 9.069938 9.723169 8.179793 7.592898 32 H 9.506042 9.031278 9.828029 8.282558 7.276299 33 H 8.819299 8.006384 8.848331 8.186722 6.527339 34 H 7.037476 7.019709 7.527453 5.808811 5.769474 35 H 7.479055 7.373028 7.992423 6.048213 5.814454 36 H 7.895417 6.522612 7.365380 8.327356 5.827830 37 H 4.609086 4.536041 4.610336 4.980072 4.849069 38 H 10.073034 9.148896 10.099843 9.303890 7.409076 39 O 5.208146 4.637524 5.445499 4.324993 2.959563 40 H 5.177493 4.631543 5.388632 4.411409 3.161811 41 O 4.452457 5.190221 5.345785 2.612313 4.421967 42 H 5.341165 6.079471 6.258397 3.407907 5.167163 21 22 23 24 25 21 H 0.000000 22 H 4.280961 0.000000 23 H 2.472110 2.473456 0.000000 24 H 9.606641 7.858901 9.607691 0.000000 25 H 9.371939 7.116426 9.010672 1.743822 0.000000 26 C 9.643232 8.885119 10.128117 2.644788 3.425522 27 C 9.875323 8.482659 9.985039 2.141374 2.218951 28 H 7.157031 5.696674 6.419871 7.387869 6.093315 29 H 8.664792 6.379099 8.125462 3.468025 1.909064 30 H 5.023315 4.993384 5.535665 5.321168 5.023089 31 H 10.060196 9.586577 10.667580 3.704109 4.310353 32 H 10.308143 9.514596 10.831099 2.566358 3.790964 33 H 9.645505 8.283400 9.690987 3.056330 2.572966 34 H 7.711428 7.679312 8.494177 3.884842 4.343762 35 H 8.217640 8.042587 9.036160 3.234630 4.336296 36 H 8.698686 6.353419 7.825155 5.885838 4.307957 37 H 5.095975 4.974099 5.096395 7.147198 6.343101 38 H 10.951034 9.392844 10.993232 2.510965 2.627015 39 O 6.135236 5.256353 6.491343 4.649314 5.217841 40 H 6.073060 5.229439 6.391568 5.486836 6.033844 41 O 5.026563 6.158295 6.391382 6.171302 6.822509 42 H 5.866189 7.029384 7.304298 6.011110 6.854783 26 27 28 29 30 26 C 0.000000 27 C 1.536177 0.000000 28 H 7.173972 6.480248 0.000000 29 H 4.168835 2.948873 4.257351 0.000000 30 H 4.858523 5.002875 4.271182 4.284827 0.000000 31 H 1.090102 2.189059 7.337567 4.764544 5.216415 32 H 1.092006 2.147618 8.196524 4.916173 5.711592 33 H 2.170513 1.094195 5.603153 2.508665 4.675165 34 H 2.199105 3.115965 6.210252 4.435272 3.059017 35 H 2.201077 3.356929 7.579866 5.096373 4.096559 36 H 6.143851 5.022796 2.478827 2.423905 4.926588 37 H 6.637608 6.451040 2.479960 4.924300 2.444372 38 H 2.178715 1.091016 7.248145 3.547837 6.086375 39 O 5.752254 6.009688 7.843105 5.866761 4.365052 40 H 6.696157 6.942207 8.486653 6.675951 5.093831 41 O 6.104977 6.846892 8.071604 7.094540 3.898751 42 H 5.694257 6.616577 8.488037 7.263649 4.230999 31 32 33 34 35 31 H 0.000000 32 H 1.756290 0.000000 33 H 2.443928 3.042563 0.000000 34 H 2.382259 3.006575 3.154264 0.000000 35 H 2.811912 2.349855 3.911465 1.743549 0.000000 36 H 6.457759 7.048117 4.206225 5.955360 7.047573 37 H 6.801551 7.632473 5.767284 5.023261 6.374870 38 H 2.630294 2.398543 1.760504 4.099419 4.177318 39 O 6.647541 5.876346 6.460693 4.936540 4.146274 40 H 7.594422 6.775898 7.399401 5.863350 5.041351 41 O 6.659017 6.373031 7.117349 4.508935 4.067308 42 H 6.186781 5.874035 6.958157 4.174195 3.553032 36 37 38 39 40 36 H 0.000000 37 H 4.279091 0.000000 38 H 5.552898 7.439003 0.000000 39 O 7.564034 6.489989 6.863901 0.000000 40 H 8.286078 7.095487 7.772082 0.959864 0.000000 41 O 8.458471 6.054750 7.831769 2.724635 3.023436 42 H 8.765208 6.497673 7.559173 3.153782 3.556165 41 42 41 O 0.000000 42 H 0.959692 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3799896 0.2121817 0.1563462 Leave Link 202 at Sun Mar 4 11:16:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2049.9608230199 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032171534 Hartrees. Nuclear repulsion after empirical dispersion term = 2049.9576058665 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.73% GePol: Cavity surface area = 389.855 Ang**2 GePol: Cavity volume = 489.877 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152464121 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2049.9423594544 Hartrees. Leave Link 301 at Sun Mar 4 11:16:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44712 LenP2D= 96637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.23D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 11:16:25 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 11:16:25 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000010 -0.000017 0.000052 Rot= 1.000000 0.000037 -0.000031 0.000033 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46172614083 Leave Link 401 at Sun Mar 4 11:16:33 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1940 1076. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-14 for 2636 2536. E= -1479.00516510873 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00516510873 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=5.64D-04 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1479.00521322202 Delta-E= -0.000048113288 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00521322202 IErMin= 2 ErrMin= 5.20D-05 ErrMax= 5.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-07 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=9.83D-05 DE=-4.81D-05 OVMax= 4.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.11D+00 E= -1479.00521633261 Delta-E= -0.000003110587 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00521633261 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 9.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01-0.414D-01 0.105D+01 Coeff: -0.115D-01-0.414D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.11D-07 MaxDP=2.85D-05 DE=-3.11D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.35D-07 CP: 1.00D+00 1.13D+00 1.10D+00 E= -1479.00521647545 Delta-E= -0.000000142841 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00521647545 IErMin= 4 ErrMin= 6.19D-06 ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.111D+00 0.514D+00 0.594D+00 Coeff: 0.287D-02-0.111D+00 0.514D+00 0.594D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=1.67D-05 DE=-1.43D-07 OVMax= 5.43D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.33D-01 E= -1479.00521651293 Delta-E= -0.000000037478 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00521651293 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-02-0.452D-01 0.959D-01 0.255D+00 0.692D+00 Coeff: 0.268D-02-0.452D-01 0.959D-01 0.255D+00 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=5.21D-06 DE=-3.75D-08 OVMax= 1.60D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.74D-01 8.09D-01 E= -1479.00521651605 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00521651605 IErMin= 6 ErrMin= 4.18D-07 ErrMax= 4.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-03-0.497D-02-0.117D-01 0.322D-01 0.215D+00 0.769D+00 Coeff: 0.605D-03-0.497D-02-0.117D-01 0.322D-01 0.215D+00 0.769D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.05D-06 DE=-3.12D-09 OVMax= 4.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.83D-01 8.57D-01 CP: 9.96D-01 E= -1479.00521651628 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00521651628 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.396D-02-0.186D-01-0.189D-01 0.774D-02 0.342D+00 Coeff-Com: 0.684D+00 Coeff: -0.807D-04 0.396D-02-0.186D-01-0.189D-01 0.774D-02 0.342D+00 Coeff: 0.684D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=3.15D-07 DE=-2.34D-10 OVMax= 1.44D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00521652 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0036 KE= 1.473733076048D+03 PE=-7.579360411419D+03 EE= 2.576679759400D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 11:30:50 2018, MaxMem= 3087007744 cpu: 10220.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 11:30:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56692303D+02 Leave Link 801 at Sun Mar 4 11:30:51 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 11:30:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 11:30:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 11:30:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 11:30:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44712 LenP2D= 96637. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 11:31:14 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 11:31:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 11:35:59 2018, MaxMem= 3087007744 cpu: 3421.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.60277880D-01-1.51032291D-01 1.46857475D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000016615 -0.000032359 -0.000098759 2 6 -0.000025079 0.000017718 -0.000019374 3 6 -0.000111976 0.000188172 -0.000018711 4 6 0.000032442 -0.000130448 -0.000082949 5 6 -0.000130312 0.000196694 0.000014946 6 6 0.000023321 -0.000128836 -0.000052794 7 6 -0.000067418 0.000040160 -0.000054473 8 8 -0.000010702 -0.000012931 -0.000067953 9 14 -0.000005097 0.000016698 0.000003068 10 1 0.000000252 -0.000002148 -0.000006156 11 6 0.000003013 -0.000035826 0.000008433 12 6 0.000001694 -0.000030969 -0.000017063 13 6 0.000039290 -0.000005877 0.000025109 14 6 -0.000006349 0.000056563 -0.000002824 15 6 0.000104901 -0.000073192 0.000056778 16 6 0.000013123 0.000058942 0.000008021 17 6 0.000126624 -0.000073036 0.000068814 18 6 0.000079079 -0.000009687 0.000039477 19 1 -0.000003638 0.000010051 -0.000001579 20 1 0.000011019 -0.000009708 0.000006342 21 1 -0.000001326 0.000009179 -0.000001395 22 1 0.000013525 -0.000011698 0.000007104 23 1 0.000007291 -0.000001093 0.000004176 24 1 0.000002285 -0.000006468 -0.000002141 25 1 -0.000000230 -0.000000425 -0.000002398 26 6 0.000011985 -0.000063436 0.000071129 27 6 -0.000005710 -0.000032565 0.000059586 28 1 -0.000006688 0.000003643 -0.000003027 29 1 -0.000029089 0.000020234 0.000007280 30 1 0.000021719 -0.000017026 -0.000003903 31 1 -0.000000596 -0.000004149 0.000010350 32 1 0.000003884 -0.000009565 0.000006828 33 1 -0.000002903 0.000000735 0.000004826 34 1 -0.000002614 -0.000000279 0.000000916 35 1 0.000003640 -0.000004254 -0.000000108 36 1 -0.000033561 0.000023162 -0.000003182 37 1 0.000020141 -0.000015107 -0.000014023 38 1 -0.000000289 -0.000004278 0.000007536 39 8 -0.000015495 0.000024707 0.000015626 40 1 0.000001276 0.000001971 0.000005455 41 8 -0.000039602 0.000040231 0.000020683 42 1 -0.000005215 0.000006500 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196694 RMS 0.000045942 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 11:35:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 300 Point Number: 214 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438675 -0.275273 -1.209934 2 6 1.597863 -0.423261 0.621823 3 6 2.774224 -0.065137 1.284327 4 6 0.549055 -0.933822 1.391759 5 6 2.893784 -0.197061 2.660595 6 6 0.669328 -1.069993 2.767191 7 6 1.840651 -0.699185 3.409230 8 8 -0.332650 -0.524862 -1.164712 9 14 -1.664384 0.359626 -1.320402 10 1 1.120552 1.009930 -1.679372 11 6 1.524367 -1.908963 -2.088396 12 6 3.253758 -0.002402 -1.667531 13 6 -2.365738 0.957827 0.294669 14 6 -3.497163 0.377635 0.872721 15 6 -1.727939 1.990932 0.988311 16 6 -3.976130 0.814262 2.101477 17 6 -2.201476 2.431595 2.215610 18 6 -3.328633 1.841862 2.773404 19 1 -4.010264 -0.420576 0.349304 20 1 -0.843965 2.457064 0.563978 21 1 -4.856400 0.355211 2.534300 22 1 -1.692861 3.232220 2.737916 23 1 -3.701314 2.184259 3.730831 24 1 3.197395 0.359982 -2.702484 25 1 3.768228 0.777723 -1.108572 26 6 2.963550 -2.263622 -2.463900 27 6 3.916695 -1.366539 -1.659787 28 1 1.932505 -0.800499 4.483192 29 1 3.620392 0.322177 0.739440 30 1 -0.372096 -1.223774 0.912107 31 1 3.165587 -3.321665 -2.296419 32 1 3.121250 -2.069188 -3.526821 33 1 4.009228 -1.739854 -0.635416 34 1 1.076266 -2.619468 -1.392643 35 1 0.854508 -1.856989 -2.944870 36 1 3.816941 0.094931 3.144652 37 1 -0.163830 -1.463124 3.335801 38 1 4.915797 -1.368238 -2.098088 39 8 -1.246846 1.650105 -2.254802 40 1 -1.919682 2.317776 -2.405951 41 8 -2.869645 -0.523489 -1.998583 42 1 -2.618600 -1.158818 -2.672632 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.80504 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. Point Number215 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 11:36:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438477 -0.275653 -1.211121 2 6 0 1.596966 -0.422657 0.620701 3 6 0 2.771109 -0.059246 1.284186 4 6 0 0.549772 -0.938044 1.389602 5 6 0 2.890065 -0.190763 2.660555 6 6 0 0.669571 -1.074081 2.765085 7 6 0 1.838653 -0.697987 3.408160 8 8 0 -0.332891 -0.525161 -1.166277 9 14 0 -1.664456 0.359851 -1.320360 10 1 0 1.120562 1.009187 -1.681713 11 6 0 1.524443 -1.910056 -2.088093 12 6 0 3.253802 -0.003367 -1.668030 13 6 0 -2.364549 0.957612 0.295413 14 6 0 -3.497348 0.379348 0.872684 15 6 0 -1.724723 1.988761 0.990104 16 6 0 -3.975720 0.815973 2.101673 17 6 0 -2.197594 2.429345 2.217685 18 6 0 -3.326183 1.841579 2.774667 19 1 0 -4.011996 -0.417338 0.348468 20 1 0 -0.839699 2.453447 0.566369 21 1 0 -4.857085 0.358431 2.533864 22 1 0 -1.687368 3.228392 2.740839 23 1 0 -3.698377 2.183944 3.732295 24 1 0 3.198128 0.357669 -2.703496 25 1 0 3.768128 0.777354 -1.109800 26 6 0 2.963929 -2.265577 -2.461712 27 6 0 3.916526 -1.367568 -1.657958 28 1 0 1.930063 -0.799101 4.482178 29 1 0 3.615911 0.332063 0.740009 30 1 0 -0.369747 -1.231815 0.909062 31 1 0 3.165540 -3.323426 -2.292502 32 1 0 3.122720 -2.072721 -3.524763 33 1 0 4.008133 -1.739441 -0.632970 34 1 0 1.075293 -2.619801 -1.392250 35 1 0 0.855515 -1.858519 -2.945325 36 1 0 3.811399 0.105535 3.145469 37 1 0 -0.162221 -1.471157 3.332950 38 1 0 4.916004 -1.369991 -2.095393 39 8 0 -1.247163 1.650667 -2.254429 40 1 0 -1.919657 2.319024 -2.404050 41 8 0 -2.870552 -0.522493 -1.998072 42 1 0 -2.620341 -1.157032 -2.673173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844533 0.000000 3 C 2.837129 1.396744 0.000000 4 C 2.827070 1.397658 2.391180 0.000000 5 C 4.135722 2.426291 1.387746 2.765994 0.000000 6 C 4.127822 2.425448 2.763949 1.387375 2.392022 7 C 4.655778 2.811432 2.405978 2.406952 1.386238 8 O 1.789416 2.632136 3.982043 2.735340 5.014370 9 Si 3.169225 3.875165 5.160769 3.732456 6.074086 10 H 1.404756 2.752862 3.558429 3.681099 4.840074 11 C 1.856810 3.091145 4.043754 3.740208 5.231687 12 C 1.891643 2.856431 2.991939 4.187424 4.347882 13 C 4.272423 4.207678 5.327914 3.644726 5.875681 14 C 5.397559 5.163210 6.297242 4.287413 6.657368 15 C 4.469765 4.121287 4.949073 3.728152 5.370009 16 C 6.440480 5.897653 6.852299 4.905477 6.961671 17 C 5.682846 5.008288 5.634937 4.424144 5.739806 18 C 6.562862 5.831271 6.558326 4.966663 6.541037 19 H 5.670982 5.615566 6.856698 4.707953 7.282549 20 H 3.974612 3.769915 4.457221 3.756402 5.028777 21 H 7.352624 6.776803 7.741156 5.676644 7.767624 22 H 6.137363 5.349018 5.727864 4.918316 5.714014 23 H 7.541502 6.672109 7.271822 5.769037 7.084873 24 H 2.392624 3.771327 4.032093 5.044414 5.400808 25 H 2.558586 3.024666 2.724907 4.421246 3.990467 26 C 2.801925 3.842683 4.351647 4.735306 5.527018 27 C 2.744571 3.386075 3.417587 4.561486 4.592173 28 H 5.738407 3.894056 3.388495 3.389474 2.147088 29 H 2.986210 2.158697 1.078397 3.381767 2.118654 30 H 2.946031 2.146124 3.373517 1.078302 3.844202 31 H 3.666204 4.400186 4.858307 5.107855 5.867047 32 H 3.379211 4.715454 5.225295 5.662026 6.469471 33 H 3.013315 3.019824 2.833509 4.085743 3.807333 34 H 2.379021 3.025154 4.073763 3.292898 5.061507 35 H 2.419250 3.915097 4.979523 4.442110 6.192471 36 H 4.975534 3.399582 2.138627 3.848420 1.082493 37 H 4.963875 3.398586 3.846473 2.137228 3.377569 38 H 3.751361 4.392109 4.211909 5.603191 5.302268 39 O 3.465813 4.544679 5.620686 4.817610 6.683157 40 H 4.408230 5.388188 6.423593 5.576592 7.421771 41 O 4.387248 5.179445 6.543406 4.831939 7.416033 42 H 4.403229 5.401351 6.777431 5.157879 7.729612 6 7 8 9 10 6 C 0.000000 7 C 1.386270 0.000000 8 O 4.094123 5.066650 0.000000 9 Si 4.918811 5.979105 1.606254 0.000000 10 H 4.931268 5.416356 2.175413 2.882453 0.000000 11 C 4.998299 5.637077 2.493466 3.988855 2.974936 12 C 5.241868 5.315341 3.659016 4.943891 2.361391 13 C 4.408281 5.486084 2.909087 1.859616 4.007204 14 C 4.801755 6.005181 3.871600 2.858202 5.314766 15 C 4.273664 5.075752 3.592628 2.827583 4.024154 16 C 5.058769 6.148652 5.074282 4.154552 6.350074 17 C 4.560074 5.242969 4.863889 4.133377 5.313408 18 C 4.946435 5.790185 5.485644 4.661127 6.350255 19 H 5.309276 6.608371 3.980187 2.983279 5.700855 20 H 4.422183 5.018056 3.482961 2.936514 3.313967 21 H 5.713972 6.834714 5.911016 5.004790 7.343489 22 H 4.905815 5.319266 5.584740 4.972162 5.689315 23 H 5.534364 6.250543 6.531596 5.743994 7.342595 24 H 6.192647 6.349403 3.951016 5.055471 2.405160 25 H 5.295620 5.129471 4.303265 5.452670 2.718536 26 C 5.831222 6.178915 3.946673 5.442197 3.838031 27 C 5.494739 5.516471 4.359925 5.851949 3.669734 28 H 2.147758 1.082633 6.091063 6.923379 6.474469 29 H 3.841756 3.367295 4.467862 5.668171 3.542598 30 H 2.133046 3.377499 2.192658 3.029850 3.735669 31 H 6.071952 6.414913 4.619274 6.151459 4.829755 32 H 6.824764 7.183603 4.460790 5.804641 4.111403 33 H 4.809935 4.703404 4.539095 6.087511 4.122243 34 H 4.453907 5.226856 2.534081 4.048421 3.640796 35 H 5.767035 6.533006 2.520945 3.729869 3.144949 36 H 3.377464 2.146248 6.013657 7.070593 5.599900 37 H 1.082598 2.146380 4.600769 5.221359 5.739729 38 H 6.460959 6.341197 5.397027 6.848027 4.498556 39 O 6.024420 6.863188 2.598883 1.647065 2.519051 40 H 6.703523 7.550433 3.484150 2.253414 3.388270 41 O 5.960233 7.171803 2.670508 1.640881 4.286620 42 H 6.356497 7.554864 2.811126 2.246053 4.435071 11 12 13 14 15 11 C 0.000000 12 C 2.608180 0.000000 13 C 5.387845 6.028637 0.000000 14 C 6.263063 7.223554 1.396734 0.000000 15 C 5.935752 5.984978 1.398300 2.397123 0.000000 16 C 7.432171 8.194387 2.424564 1.389207 2.770922 17 C 7.157072 7.122821 2.426727 2.775046 1.387327 18 C 7.826223 8.150926 2.802292 2.405194 2.402291 19 H 6.230344 7.551785 2.146481 1.083685 3.381217 20 H 5.628099 5.271169 2.153163 3.385088 1.085704 21 H 8.199538 9.141844 3.403295 2.146821 3.853942 22 H 7.748417 7.368688 3.405162 3.857860 2.145496 23 H 8.826981 9.070867 3.885247 3.387381 3.384231 24 H 2.884878 1.098014 6.347973 7.590714 6.366914 25 H 3.635018 1.088888 6.294191 7.541604 6.004041 26 C 1.529087 2.414861 6.810534 7.737050 7.210956 27 C 2.490255 1.516690 6.976678 8.026294 7.078197 28 H 6.675868 6.341178 6.249699 6.623744 5.772714 29 H 4.171270 2.458107 6.029501 7.114653 5.597282 30 H 3.609834 4.613090 3.024796 3.518389 3.494945 31 H 2.175453 3.379430 7.456975 8.253667 7.931551 32 H 2.155220 2.783319 7.340762 8.317181 7.770287 33 H 2.883611 2.157387 6.981910 7.942828 7.028477 34 H 1.090721 3.415800 5.242004 5.918941 5.895298 35 H 1.088562 3.290115 5.366729 6.207468 6.078387 36 H 6.056645 4.846911 6.855012 7.658871 6.232238 37 H 5.694311 6.231647 4.469430 4.538761 4.461096 38 H 3.434299 2.193904 8.008754 9.091434 8.056101 39 O 4.515331 4.830981 2.868897 4.056898 3.296872 40 H 5.463220 5.718383 3.055892 4.121704 3.415751 41 O 4.609708 6.155171 2.776116 3.073668 4.067987 42 H 4.253070 6.070158 3.653717 3.962664 4.910982 16 17 18 19 20 16 C 0.000000 17 C 2.403781 0.000000 18 C 1.388051 1.389033 0.000000 19 H 2.143853 3.858709 3.385187 0.000000 20 H 3.856568 2.138061 3.381356 4.283966 0.000000 21 H 1.083023 3.385491 2.145082 2.468188 4.939588 22 H 3.385979 1.082819 2.147116 4.941526 2.459147 23 H 2.146436 2.146303 1.082956 4.279639 4.274080 24 H 8.646606 7.591025 8.647478 7.867719 5.602530 25 H 8.383450 7.027877 8.157873 8.005258 5.181785 26 C 8.858847 8.401213 9.157178 7.744458 6.775401 27 C 9.010562 8.174327 9.077644 8.233477 6.493802 28 H 6.569136 5.708620 6.125105 7.248542 5.795189 29 H 7.727946 6.354443 7.389935 7.674624 4.937902 30 H 4.314951 4.296232 4.654756 3.774071 3.730878 31 H 9.350989 9.066386 9.720903 8.181509 7.588633 32 H 9.507323 9.030506 9.828170 8.285311 7.274911 33 H 8.817615 8.001003 8.844653 8.187407 6.520751 34 H 7.037384 7.016929 7.525962 5.810460 5.765521 35 H 7.481038 7.373189 7.993474 6.051341 5.813673 36 H 7.888818 6.509137 7.355027 8.324789 5.813532 37 H 4.614085 4.538775 4.614819 4.983817 4.849275 38 H 10.072565 9.145538 10.097787 9.305331 7.404848 39 O 5.207434 4.637829 5.445234 4.323889 2.960977 40 H 5.175723 4.631399 5.387521 4.409299 3.163506 41 O 4.452056 5.190263 5.345603 2.611552 4.422323 42 H 5.341251 6.079581 6.258502 3.407956 5.167290 21 22 23 24 25 21 H 0.000000 22 H 4.280960 0.000000 23 H 2.472112 2.473462 0.000000 24 H 9.608142 7.858110 9.608145 0.000000 25 H 9.372624 7.113188 9.009610 1.743818 0.000000 26 C 9.644142 8.881712 10.126712 2.644756 3.425468 27 C 9.875561 8.477966 9.982726 2.141422 2.218827 28 H 7.155500 5.686719 6.414064 7.387829 6.093760 29 H 8.660847 6.365281 8.116775 3.468850 1.908730 30 H 5.030414 4.998498 5.542367 5.320410 5.023403 31 H 10.060437 9.581835 10.665020 3.704112 4.310254 32 H 10.309935 9.512966 10.831041 2.566508 3.790980 33 H 9.644791 8.276514 9.687042 3.056314 2.572786 34 H 7.712155 7.675681 8.492635 3.884730 4.344169 35 H 8.220108 8.042100 9.037148 3.233854 4.335931 36 H 8.693712 6.336592 7.814146 5.886430 4.308193 37 H 5.101733 4.976187 5.101337 7.146694 6.343617 38 H 10.951289 9.388226 10.990903 2.511115 2.626805 39 O 6.134261 5.256967 6.491047 4.651249 5.217853 40 H 6.070866 5.229799 6.390370 5.488926 6.033467 41 O 5.026011 6.158437 6.391182 6.172615 6.822807 42 H 5.866250 7.029503 7.304403 6.012472 6.855547 26 27 28 29 30 26 C 0.000000 27 C 1.536191 0.000000 28 H 7.171962 6.478462 0.000000 29 H 4.174187 2.954550 4.257398 0.000000 30 H 4.852234 4.998016 4.271245 4.284829 0.000000 31 H 1.090102 2.189065 7.334501 4.770907 5.207984 32 H 1.092010 2.147633 8.194855 4.920823 5.706422 33 H 2.170594 1.094204 5.600656 2.515956 4.669195 34 H 2.199130 3.116295 6.209226 4.440132 3.051341 35 H 2.201134 3.356805 7.579236 5.099031 4.092715 36 H 6.146613 5.025335 2.478827 2.423998 4.926663 37 H 6.631895 6.446400 2.479927 4.924350 2.444502 38 H 2.178729 1.091014 7.246116 3.553412 6.081530 39 O 5.754410 6.010757 7.840791 5.861302 4.368779 40 H 6.698605 6.943245 8.483112 6.669006 5.097783 41 O 6.106920 6.847938 8.069452 7.092358 3.899819 42 H 5.697163 6.618582 8.487246 7.263474 4.231214 31 32 33 34 35 31 H 0.000000 32 H 1.756293 0.000000 33 H 2.443976 3.042614 0.000000 34 H 2.382158 3.006471 3.154852 0.000000 35 H 2.812179 2.349862 3.911543 1.743529 0.000000 36 H 6.461148 7.050608 4.209423 5.958576 7.049293 37 H 6.793424 7.627644 5.761281 5.017802 6.372015 38 H 2.630377 2.398498 1.760512 4.099695 4.177154 39 O 6.649436 5.879902 6.460657 4.937008 4.148852 40 H 7.596639 6.780044 7.399092 5.863912 5.044445 41 O 6.660805 6.375994 7.117638 4.509480 4.070113 42 H 6.189879 5.877623 6.959763 4.175904 3.556364 36 37 38 39 40 36 H 0.000000 37 H 4.279108 0.000000 38 H 5.555534 7.434078 0.000000 39 O 7.558794 6.491663 6.865442 0.000000 40 H 8.278992 7.096988 7.773697 0.959863 0.000000 41 O 8.455702 6.054322 7.833146 2.724653 3.023779 42 H 8.764585 6.497272 7.561460 3.153433 3.556171 41 42 41 O 0.000000 42 H 0.959691 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3800348 0.2122576 0.1564157 Leave Link 202 at Sun Mar 4 11:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.0940317212 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032184708 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.0908132504 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.49D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 389.873 Ang**2 GePol: Cavity volume = 489.907 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152454103 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.0755678401 Hartrees. Leave Link 301 at Sun Mar 4 11:36:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44717 LenP2D= 96640. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 11:36:03 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 11:36:04 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 -0.000018 0.000052 Rot= 1.000000 0.000034 -0.000029 0.000030 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46175981592 Leave Link 401 at Sun Mar 4 11:36:12 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1941 1073. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 269. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-14 for 2686 2672. E= -1479.00518288442 DIIS: error= 2.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00518288442 IErMin= 1 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=5.75D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1479.00523106722 Delta-E= -0.000048182799 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00523106722 IErMin= 2 ErrMin= 5.15D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=9.94D-05 DE=-4.82D-05 OVMax= 4.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.11D+00 E= -1479.00523418635 Delta-E= -0.000003119127 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00523418635 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01-0.395D-01 0.105D+01 Coeff: -0.117D-01-0.395D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=2.93D-05 DE=-3.12D-06 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.13D+00 1.10D+00 E= -1479.00523432973 Delta-E= -0.000000143381 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00523432973 IErMin= 4 ErrMin= 6.24D-06 ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.284D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=1.71D-05 DE=-1.43D-07 OVMax= 5.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.13D+00 1.19D+00 7.31D-01 E= -1479.00523436790 Delta-E= -0.000000038175 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00523436790 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.455D-01 0.969D-01 0.256D+00 0.690D+00 Coeff: 0.269D-02-0.455D-01 0.969D-01 0.256D+00 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=5.29D-06 DE=-3.82D-08 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.72D-01 8.09D-01 E= -1479.00523437129 Delta-E= -0.000000003384 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00523437129 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-03-0.515D-02-0.113D-01 0.328D-01 0.216D+00 0.767D+00 Coeff: 0.615D-03-0.515D-02-0.113D-01 0.328D-01 0.216D+00 0.767D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.08D-06 DE=-3.38D-09 OVMax= 4.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.13D+00 1.21D+00 7.81D-01 8.55D-01 CP: 9.96D-01 E= -1479.00523437133 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00523437133 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.393D-02-0.186D-01-0.188D-01 0.810D-02 0.341D+00 Coeff-Com: 0.685D+00 Coeff: -0.781D-04 0.393D-02-0.186D-01-0.188D-01 0.810D-02 0.341D+00 Coeff: 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.87D-09 MaxDP=3.19D-07 DE=-4.09D-11 OVMax= 1.47D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00523437 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0036 KE= 1.473733073393D+03 PE=-7.579628058565D+03 EE= 2.576814182960D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 11:50:28 2018, MaxMem= 3087007744 cpu: 10215.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 11:50:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56687816D+02 Leave Link 801 at Sun Mar 4 11:50:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 11:50:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 11:50:29 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 11:50:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 11:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44717 LenP2D= 96640. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 11:50:51 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 11:50:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 11:55:37 2018, MaxMem= 3087007744 cpu: 3425.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.60682571D-01-1.50909050D-01 1.47598379D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000015796 -0.000032305 -0.000098763 2 6 -0.000025189 0.000017797 -0.000018896 3 6 -0.000115135 0.000192009 -0.000018733 4 6 0.000034522 -0.000133439 -0.000084061 5 6 -0.000133679 0.000200474 0.000015896 6 6 0.000025202 -0.000131884 -0.000053181 7 6 -0.000068306 0.000040557 -0.000055253 8 8 -0.000010392 -0.000012575 -0.000067846 9 14 -0.000003780 0.000018554 0.000002724 10 1 0.000000326 -0.000002151 -0.000006168 11 6 0.000002836 -0.000035950 0.000008978 12 6 0.000002271 -0.000031630 -0.000016339 13 6 0.000039545 -0.000006127 0.000024655 14 6 -0.000004898 0.000054270 -0.000001898 15 6 0.000103186 -0.000071611 0.000056402 16 6 0.000014546 0.000055435 0.000008506 17 6 0.000124798 -0.000072578 0.000068081 18 6 0.000078673 -0.000011288 0.000040189 19 1 -0.000003615 0.000009442 -0.000001644 20 1 0.000011037 -0.000009295 0.000006166 21 1 -0.000001399 0.000008550 -0.000001173 22 1 0.000013441 -0.000011170 0.000007158 23 1 0.000007262 -0.000001262 0.000004210 24 1 0.000002375 -0.000006454 -0.000002086 25 1 -0.000000237 0.000000301 -0.000002751 26 6 0.000011527 -0.000063500 0.000070982 27 6 -0.000005869 -0.000033466 0.000059819 28 1 -0.000006768 0.000003660 -0.000003033 29 1 -0.000029617 0.000019398 0.000007882 30 1 0.000022328 -0.000017113 -0.000004079 31 1 -0.000000620 -0.000004286 0.000010230 32 1 0.000003819 -0.000009451 0.000006704 33 1 -0.000003077 0.000000775 0.000004928 34 1 -0.000002589 -0.000000307 0.000001049 35 1 0.000003535 -0.000004300 -0.000000060 36 1 -0.000034525 0.000023478 -0.000003292 37 1 0.000020877 -0.000015354 -0.000014267 38 1 -0.000000307 -0.000004372 0.000007550 39 8 -0.000013652 0.000026150 0.000016642 40 1 0.000001190 0.000002197 0.000005380 41 8 -0.000038731 0.000042215 0.000019195 42 1 -0.000005115 0.000006603 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200474 RMS 0.000046399 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 11:55:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 300 Point Number: 215 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438477 -0.275653 -1.211121 2 6 1.596966 -0.422657 0.620701 3 6 2.771109 -0.059246 1.284186 4 6 0.549772 -0.938044 1.389602 5 6 2.890065 -0.190763 2.660555 6 6 0.669571 -1.074081 2.765085 7 6 1.838653 -0.697987 3.408160 8 8 -0.332891 -0.525161 -1.166277 9 14 -1.664456 0.359851 -1.320360 10 1 1.120562 1.009187 -1.681713 11 6 1.524443 -1.910056 -2.088093 12 6 3.253802 -0.003367 -1.668030 13 6 -2.364549 0.957612 0.295413 14 6 -3.497348 0.379348 0.872684 15 6 -1.724723 1.988761 0.990104 16 6 -3.975720 0.815973 2.101673 17 6 -2.197594 2.429345 2.217685 18 6 -3.326183 1.841579 2.774667 19 1 -4.011996 -0.417338 0.348468 20 1 -0.839699 2.453447 0.566369 21 1 -4.857085 0.358431 2.533864 22 1 -1.687368 3.228392 2.740839 23 1 -3.698377 2.183944 3.732295 24 1 3.198128 0.357669 -2.703496 25 1 3.768128 0.777354 -1.109800 26 6 2.963929 -2.265577 -2.461712 27 6 3.916526 -1.367568 -1.657958 28 1 1.930063 -0.799101 4.482178 29 1 3.615911 0.332063 0.740009 30 1 -0.369747 -1.231815 0.909062 31 1 3.165540 -3.323426 -2.292502 32 1 3.122720 -2.072721 -3.524763 33 1 4.008133 -1.739441 -0.632970 34 1 1.075293 -2.619801 -1.392250 35 1 0.855515 -1.858519 -2.945325 36 1 3.811399 0.105535 3.145469 37 1 -0.162221 -1.471157 3.332950 38 1 4.916004 -1.369991 -2.095393 39 8 -1.247163 1.650667 -2.254429 40 1 -1.919657 2.319024 -2.404050 41 8 -2.870552 -0.522493 -1.998072 42 1 -2.620341 -1.157032 -2.673173 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 23.91653 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. Point Number216 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 11:55:38 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438288 -0.276028 -1.212299 2 6 0 1.596070 -0.422058 0.619584 3 6 0 2.767946 -0.053315 1.284058 4 6 0 0.550532 -0.942317 1.387439 5 6 0 2.886286 -0.184410 2.660531 6 6 0 0.669857 -1.078225 2.762970 7 6 0 1.836643 -0.696784 3.407093 8 8 0 -0.333124 -0.525448 -1.167827 9 14 0 -1.664510 0.360096 -1.320322 10 1 0 1.120587 1.008451 -1.684038 11 6 0 1.524516 -1.911144 -2.087778 12 6 0 3.253858 -0.004333 -1.668513 13 6 0 -2.363366 0.957395 0.296148 14 6 0 -3.497479 0.380978 0.872667 15 6 0 -1.721589 1.986646 0.991860 16 6 0 -3.975267 0.817576 2.101895 17 6 0 -2.193809 2.427127 2.219726 18 6 0 -3.323766 1.841246 2.775927 19 1 0 -4.013615 -0.414226 0.347671 20 1 0 -0.835565 2.449954 0.568700 21 1 0 -4.857679 0.361479 2.533476 22 1 0 -1.682036 3.224645 2.743705 23 1 0 -3.695484 2.183559 3.733759 24 1 0 3.198873 0.355363 -2.704487 25 1 0 3.768041 0.776984 -1.111012 26 6 0 2.964296 -2.267515 -2.459543 27 6 0 3.916354 -1.368604 -1.656133 28 1 0 1.927603 -0.797695 4.481168 29 1 0 3.611357 0.341986 0.740594 30 1 0 -0.367321 -1.239937 0.905998 31 1 0 3.165482 -3.325173 -2.288641 32 1 0 3.124162 -2.076203 -3.522716 33 1 0 4.007029 -1.739054 -0.630537 34 1 0 1.074343 -2.620123 -1.391824 35 1 0 0.856495 -1.860062 -2.945748 36 1 0 3.805752 0.116241 3.146309 37 1 0 -0.160532 -1.479290 3.330084 38 1 0 4.916208 -1.371753 -2.092699 39 8 0 -1.247438 1.651259 -2.254036 40 1 0 -1.919597 2.320285 -2.402171 41 8 0 -2.871430 -0.521461 -1.997600 42 1 0 -2.622043 -1.155209 -2.673747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844455 0.000000 3 C 2.837144 1.396707 0.000000 4 C 2.826780 1.397648 2.391221 0.000000 5 C 4.135686 2.426231 1.387757 2.766032 0.000000 6 C 4.127563 2.425393 2.763984 1.387370 2.392061 7 C 4.655589 2.811327 2.405964 2.406942 1.386230 8 O 1.789438 2.631980 3.981368 2.735693 5.013705 9 Si 3.169176 3.873807 5.157554 3.732915 6.070701 10 H 1.404763 2.753019 3.556787 3.682992 4.838997 11 C 1.856745 3.090680 4.045605 3.736897 5.232825 12 C 1.891625 2.856246 2.992688 4.186482 4.348352 13 C 4.271922 4.205310 5.322393 3.645631 5.869656 14 C 5.398197 5.162670 6.293918 4.289813 6.653463 15 C 4.467979 4.116711 4.939914 3.727981 5.360080 16 C 6.440996 5.896927 6.848229 4.908211 6.956793 17 C 5.681371 5.004148 5.625574 4.424621 5.729031 18 C 6.562465 5.828992 6.551640 4.968532 6.533096 19 H 5.672376 5.616277 6.855411 4.710779 7.280850 20 H 3.971567 3.763495 4.445603 3.754877 5.016753 21 H 7.353669 6.777005 7.738428 5.679968 7.764221 22 H 6.135234 5.343810 5.716461 4.918067 5.700713 23 H 7.541132 6.669923 7.265024 5.771046 7.076637 24 H 2.392685 3.771314 4.032518 5.043961 5.401156 25 H 2.558680 3.024916 2.725058 4.421607 3.990777 26 C 2.801845 3.841715 4.353824 4.730927 5.528161 27 C 2.744362 3.385049 3.419583 4.557829 4.593141 28 H 5.738216 3.893950 3.388479 3.389454 2.147070 29 H 2.986296 2.158654 1.078405 3.381788 2.118721 30 H 2.945594 2.146128 3.373559 1.078340 3.844279 31 H 3.665923 4.398739 4.860788 5.101914 5.868274 32 H 3.379471 4.714860 5.227240 5.658523 6.470549 33 H 3.012860 3.018279 2.835968 4.080979 3.808427 34 H 2.378963 3.024806 4.076412 3.288421 5.063340 35 H 2.419192 3.914897 4.980887 4.439862 6.193401 36 H 4.975563 3.399529 2.138637 3.848458 1.082492 37 H 4.963598 3.398559 3.846507 2.137247 3.377590 38 H 3.751219 4.391095 4.213762 5.599544 5.303165 39 O 3.465946 4.543333 5.616671 4.818680 6.679096 40 H 4.408177 5.386219 6.418358 5.577387 7.416262 41 O 4.387552 5.178619 6.541484 4.831712 7.413709 42 H 4.403984 5.401483 6.777195 5.157886 7.729079 6 7 8 9 10 6 C 0.000000 7 C 1.386283 0.000000 8 O 4.094228 5.066275 0.000000 9 Si 4.918466 5.976915 1.606247 0.000000 10 H 4.932875 5.416658 2.175453 2.882606 0.000000 11 C 4.995393 5.636107 2.493449 3.989662 2.974928 12 C 5.241026 5.315052 3.659056 4.944127 2.361529 13 C 4.407879 5.482186 2.909283 1.859608 4.007702 14 C 4.803041 6.003144 3.872773 2.858218 5.315731 15 C 4.271917 5.069039 3.592033 2.827562 4.024334 16 C 5.060460 6.146148 5.075431 4.154570 6.351177 17 C 4.558858 5.235762 4.863678 4.133366 5.313872 18 C 4.946968 5.785307 5.486199 4.661136 6.351150 19 H 5.311259 6.607982 3.981849 2.983299 5.701919 20 H 4.419181 5.009904 3.481521 2.936504 3.313502 21 H 5.716561 6.833526 5.912519 5.004806 7.344771 22 H 4.903719 5.310253 5.584159 4.972148 5.689562 23 H 5.535148 6.245599 6.532207 5.744005 7.343565 24 H 6.192269 6.349339 3.951222 5.056523 2.405642 25 H 5.296063 5.129870 4.303383 5.452541 2.718630 26 C 5.826964 6.177072 3.946683 5.443162 3.838310 27 C 5.491133 5.514781 4.359750 5.852112 3.669807 28 H 2.147748 1.082632 6.090661 6.921057 6.474812 29 H 3.841801 3.367325 4.466928 5.664139 3.539343 30 H 2.133128 3.377566 2.193722 3.033035 3.738636 31 H 6.065946 6.412147 4.618975 6.152046 4.829848 32 H 6.821248 7.182114 4.461297 5.806675 4.112194 33 H 4.805134 4.700996 4.538552 6.086755 4.121917 34 H 4.450098 5.225891 2.533536 4.048226 3.640615 35 H 5.765029 6.532419 2.521386 3.731833 3.144840 36 H 3.377505 2.146255 6.012806 7.066401 5.598071 37 H 1.082597 2.146381 4.601175 5.222218 5.742085 38 H 6.457181 6.339323 5.396953 6.848482 4.498790 39 O 6.024654 6.860995 2.598821 1.647080 2.519056 40 H 6.703269 7.547158 3.484062 2.253398 3.388117 41 O 5.959340 7.169896 2.670494 1.640887 4.286625 42 H 6.356133 7.554248 2.811324 2.246059 4.434888 11 12 13 14 15 11 C 0.000000 12 C 2.608129 0.000000 13 C 5.387694 6.028103 0.000000 14 C 6.264063 7.224030 1.396726 0.000000 15 C 5.934150 5.983031 1.398303 2.397115 0.000000 16 C 7.432825 8.194618 2.424561 1.389208 2.770914 17 C 7.155496 7.120919 2.426729 2.775040 1.387325 18 C 7.825720 8.150113 2.802296 2.405193 2.402292 19 H 6.232420 7.553091 2.146467 1.083683 3.381206 20 H 5.625481 5.268020 2.153182 3.385091 1.085706 21 H 8.200805 9.142624 3.403285 2.146814 3.853934 22 H 7.746065 7.365936 3.405167 3.857856 2.145498 23 H 8.826396 9.069993 3.885252 3.387380 3.384234 24 H 2.884589 1.098019 6.348603 7.591958 6.366712 25 H 3.635039 1.088875 6.293393 7.541855 6.001782 26 C 1.529110 2.414864 6.810129 7.737744 7.208855 27 C 2.490293 1.516670 6.975425 8.026256 7.075025 28 H 6.674825 6.340895 6.245569 6.621333 5.765797 29 H 4.175068 2.459988 6.022755 7.110170 5.586444 30 H 3.604477 4.611698 3.030574 3.525105 3.500322 31 H 2.175452 3.379400 7.455849 8.253755 7.928466 32 H 2.155263 2.783439 7.341621 8.318850 7.769777 33 H 2.883754 2.157294 6.979364 7.941776 7.023538 34 H 1.090715 3.416021 5.240776 5.919129 5.892496 35 H 1.088565 3.289743 5.368003 6.209641 6.078522 36 H 6.058877 4.847849 6.847553 7.653543 6.220255 37 H 5.690265 6.230533 4.471541 4.542544 4.462835 38 H 3.434318 2.193895 8.007728 9.091512 8.053179 39 O 4.516867 4.831718 2.868829 4.056176 3.297445 40 H 5.464956 5.718980 3.055376 4.120095 3.416134 41 O 4.611257 6.155882 2.776046 3.073235 4.068122 42 H 4.255438 6.071345 3.653805 3.962741 4.911084 16 17 18 19 20 16 C 0.000000 17 C 2.403775 0.000000 18 C 1.388047 1.389035 0.000000 19 H 2.143854 3.858702 3.385185 0.000000 20 H 3.856562 2.138044 3.381349 4.283968 0.000000 21 H 1.083022 3.385491 2.145084 2.468179 4.939582 22 H 3.385973 1.082820 2.147116 4.941520 2.459126 23 H 2.146431 2.146311 1.082956 4.279636 4.274073 24 H 8.647730 7.590857 8.647983 7.869430 5.601586 25 H 8.383510 7.025698 8.156878 8.006304 5.178170 26 C 8.859009 8.398885 9.155970 7.746378 6.772276 27 C 9.009986 8.170921 9.075551 8.234712 6.489377 28 H 6.566119 5.700845 6.119536 7.247821 5.787031 29 H 7.722448 6.343154 7.381483 7.672448 4.924246 30 H 4.322130 4.302244 4.661640 3.780078 3.734745 31 H 9.350373 9.062910 9.718645 8.183103 7.584515 32 H 9.508528 9.029753 9.828280 8.287938 7.273598 33 H 8.815872 7.995715 8.840990 8.187967 6.514344 34 H 7.037216 7.014189 7.524448 5.811983 5.761692 35 H 7.482938 7.373362 7.994487 6.054338 5.812972 36 H 7.882065 6.495651 7.344580 8.322036 5.799320 37 H 4.619118 4.541718 4.619426 4.987524 4.849729 38 H 10.072046 9.142256 10.095744 9.306664 7.400769 39 O 5.206746 4.638117 5.444975 4.322828 2.962329 40 H 5.174024 4.631257 5.386452 4.407277 3.165124 41 O 4.451667 5.190298 5.345424 2.610820 4.422664 42 H 5.341335 6.079687 6.258603 3.408004 5.167414 21 22 23 24 25 21 H 0.000000 22 H 4.280961 0.000000 23 H 2.472115 2.473468 0.000000 24 H 9.609596 7.857407 9.608614 0.000000 25 H 9.373259 7.110078 9.008577 1.743812 0.000000 26 C 9.644954 8.878401 10.125301 2.644714 3.425422 27 C 9.875711 8.473398 9.980425 2.141468 2.218716 28 H 7.153827 5.676926 6.408245 7.387781 6.094202 29 H 8.656754 6.351549 8.108043 3.469712 1.908459 30 H 5.037513 5.003812 5.549165 5.319616 5.023695 31 H 10.060583 9.577214 10.662470 3.704104 4.310171 32 H 10.311621 9.511390 10.830954 2.566630 3.790985 33 H 9.643976 8.269781 9.683113 3.056300 2.572629 34 H 7.712770 7.672127 8.491066 3.884615 4.344560 35 H 8.222464 8.041657 9.038096 3.233118 4.335593 36 H 8.688542 6.319817 7.803041 5.887045 4.308455 37 H 5.107466 4.978535 5.106398 7.146160 6.344114 38 H 10.951459 9.383735 10.988589 2.511265 2.626608 39 O 6.133322 5.257549 6.490759 4.653165 5.217844 40 H 6.068760 5.230137 6.389217 5.490997 6.033083 41 O 5.025477 6.158567 6.390984 6.173904 6.823091 42 H 5.866309 7.029617 7.304504 6.013804 6.856288 26 27 28 29 30 26 C 0.000000 27 C 1.536204 0.000000 28 H 7.169977 6.476691 0.000000 29 H 4.179601 2.960311 4.257440 0.000000 30 H 4.845869 4.993089 4.271310 4.284824 0.000000 31 H 1.090102 2.189072 7.331494 4.777355 5.199483 32 H 1.092014 2.147649 8.193198 4.925526 5.701166 33 H 2.170674 1.094213 5.598187 2.523348 4.663153 34 H 2.199154 3.116599 6.208166 4.444968 3.043566 35 H 2.201191 3.356692 7.578586 5.101705 4.088792 36 H 6.149465 5.027966 2.478825 2.424091 4.926738 37 H 6.626133 6.441709 2.479893 4.924394 2.444637 38 H 2.178743 1.091012 7.244103 3.559085 6.076613 39 O 5.756538 6.011806 7.838445 5.855758 4.372577 40 H 6.701015 6.944263 8.479569 6.661988 5.101835 41 O 6.108829 6.848961 8.067308 7.090119 3.900981 42 H 5.700026 6.620552 8.486454 7.263236 4.231492 31 32 33 34 35 31 H 0.000000 32 H 1.756295 0.000000 33 H 2.444030 3.042667 0.000000 34 H 2.382066 3.006378 3.155390 0.000000 35 H 2.812430 2.349878 3.911613 1.743511 0.000000 36 H 6.464670 7.053174 4.212742 5.961789 7.051032 37 H 6.785258 7.622755 5.755221 5.012268 6.369097 38 H 2.630453 2.398463 1.760521 4.099948 4.177009 39 O 6.651311 5.883401 6.460604 4.937488 4.151430 40 H 7.598822 6.784116 7.398771 5.864479 5.047520 41 O 6.662568 6.378897 7.117907 4.510042 4.072869 42 H 6.192939 5.881144 6.961335 4.177628 3.559638 36 37 38 39 40 36 H 0.000000 37 H 4.279124 0.000000 38 H 5.558277 7.429093 0.000000 39 O 7.553459 6.493389 6.866962 0.000000 40 H 8.271823 7.098579 7.775290 0.959862 0.000000 41 O 8.452883 6.053976 7.834497 2.724669 3.024101 42 H 8.763914 6.496927 7.563712 3.153087 3.556155 41 42 41 O 0.000000 42 H 0.959690 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3800784 0.2123334 0.1564857 Leave Link 202 at Sun Mar 4 11:55:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.2266002253 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032197937 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.2233804316 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.07% GePol: Cavity surface area = 389.890 Ang**2 GePol: Cavity volume = 489.937 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152445664 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.2081358652 Hartrees. Leave Link 301 at Sun Mar 4 11:55:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44718 LenP2D= 96650. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 11:55:42 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 11:55:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000009 -0.000019 0.000051 Rot= 1.000000 0.000032 -0.000027 0.000027 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46179454023 Leave Link 401 at Sun Mar 4 11:55:50 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 2632 853. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-13 for 2697 2675. E= -1479.00520085015 DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00520085015 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=5.85D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 E= -1479.00524907630 Delta-E= -0.000048226152 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00524907630 IErMin= 2 ErrMin= 5.10D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.00D-04 DE=-4.82D-05 OVMax= 4.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00525220118 Delta-E= -0.000003124880 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00525220118 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01-0.371D-01 0.105D+01 Coeff: -0.120D-01-0.371D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=3.00D-05 DE=-3.12D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.51D-07 CP: 1.00D+00 1.13D+00 1.10D+00 E= -1479.00525234465 Delta-E= -0.000000143475 Rises=F Damp=F DIIS: error= 6.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00525234465 IErMin= 4 ErrMin= 6.28D-06 ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 6.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.282D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=1.75D-05 DE=-1.43D-07 OVMax= 5.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.28D-01 E= -1479.00525238354 Delta-E= -0.000000038891 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00525238354 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.458D-01 0.980D-01 0.256D+00 0.689D+00 Coeff: 0.270D-02-0.458D-01 0.980D-01 0.256D+00 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.53D-08 MaxDP=5.38D-06 DE=-3.89D-08 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 1.00D+00 1.12D+00 1.21D+00 7.69D-01 8.08D-01 E= -1479.00525238695 Delta-E= -0.000000003403 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00525238695 IErMin= 6 ErrMin= 4.39D-07 ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03-0.534D-02-0.109D-01 0.333D-01 0.218D+00 0.764D+00 Coeff: 0.626D-03-0.534D-02-0.109D-01 0.333D-01 0.218D+00 0.764D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.12D-06 DE=-3.40D-09 OVMax= 4.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.12D+00 1.21D+00 7.78D-01 8.53D-01 CP: 9.95D-01 E= -1479.00525238697 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00525238697 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04 0.391D-02-0.185D-01-0.188D-01 0.841D-02 0.338D+00 Coeff-Com: 0.687D+00 Coeff: -0.759D-04 0.391D-02-0.185D-01-0.188D-01 0.841D-02 0.338D+00 Coeff: 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=3.24D-07 DE=-1.91D-11 OVMax= 1.48D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00525239 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0036 KE= 1.473733081274D+03 PE=-7.579894464759D+03 EE= 2.576947995232D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 12:10:05 2018, MaxMem= 3087007744 cpu: 10207.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 12:10:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56622634D+02 Leave Link 801 at Sun Mar 4 12:10:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 12:10:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 12:10:06 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 12:10:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 12:10:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44718 LenP2D= 96650. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 12:10:29 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 12:10:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 12:15:15 2018, MaxMem= 3087007744 cpu: 3428.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.61086077D-01-1.50805205D-01 1.48305989D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000015249 -0.000032196 -0.000098864 2 6 -0.000025520 0.000017848 -0.000018785 3 6 -0.000118777 0.000194401 -0.000017755 4 6 0.000036250 -0.000136455 -0.000084922 5 6 -0.000136840 0.000203854 0.000016458 6 6 0.000027187 -0.000134765 -0.000053701 7 6 -0.000069790 0.000041078 -0.000055858 8 8 -0.000010148 -0.000012173 -0.000067913 9 14 -0.000002560 0.000020184 0.000002470 10 1 0.000000365 -0.000002112 -0.000006205 11 6 0.000002732 -0.000036068 0.000009396 12 6 0.000002801 -0.000031845 -0.000015969 13 6 0.000039793 -0.000006453 0.000024410 14 6 -0.000003357 0.000052010 -0.000000992 15 6 0.000101543 -0.000070208 0.000056015 16 6 0.000015930 0.000052130 0.000009130 17 6 0.000122923 -0.000072081 0.000067396 18 6 0.000078280 -0.000012946 0.000040779 19 1 -0.000003504 0.000008947 -0.000001647 20 1 0.000010988 -0.000008988 0.000006021 21 1 -0.000001324 0.000008022 -0.000000998 22 1 0.000013278 -0.000010717 0.000007191 23 1 0.000007226 -0.000001417 0.000004240 24 1 0.000002465 -0.000006535 -0.000001809 25 1 -0.000000257 -0.000000042 -0.000003550 26 6 0.000011310 -0.000063445 0.000071103 27 6 -0.000005957 -0.000033810 0.000060300 28 1 -0.000006935 0.000003685 -0.000003056 29 1 -0.000028407 0.000019977 0.000007616 30 1 0.000022740 -0.000017456 -0.000004175 31 1 -0.000000673 -0.000004219 0.000010160 32 1 0.000003811 -0.000009400 0.000006793 33 1 -0.000003458 0.000001276 0.000004852 34 1 -0.000002544 -0.000000320 0.000001127 35 1 0.000003522 -0.000004370 0.000000032 36 1 -0.000035389 0.000023817 -0.000003453 37 1 0.000021578 -0.000015590 -0.000014479 38 1 -0.000000397 -0.000004393 0.000007640 39 8 -0.000011907 0.000027568 0.000017745 40 1 0.000001173 0.000002358 0.000005345 41 8 -0.000037890 0.000044195 0.000017884 42 1 -0.000005012 0.000006655 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203854 RMS 0.000046820 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 12:15:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 300 Point Number: 216 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438288 -0.276028 -1.212299 2 6 1.596070 -0.422058 0.619584 3 6 2.767946 -0.053315 1.284058 4 6 0.550532 -0.942317 1.387439 5 6 2.886286 -0.184410 2.660531 6 6 0.669857 -1.078225 2.762970 7 6 1.836643 -0.696784 3.407093 8 8 -0.333124 -0.525448 -1.167827 9 14 -1.664510 0.360096 -1.320322 10 1 1.120587 1.008451 -1.684038 11 6 1.524516 -1.911144 -2.087778 12 6 3.253858 -0.004333 -1.668513 13 6 -2.363366 0.957395 0.296148 14 6 -3.497479 0.380978 0.872667 15 6 -1.721589 1.986646 0.991860 16 6 -3.975267 0.817576 2.101895 17 6 -2.193809 2.427127 2.219726 18 6 -3.323766 1.841246 2.775927 19 1 -4.013615 -0.414226 0.347671 20 1 -0.835565 2.449954 0.568700 21 1 -4.857679 0.361479 2.533476 22 1 -1.682036 3.224645 2.743705 23 1 -3.695484 2.183559 3.733759 24 1 3.198873 0.355363 -2.704487 25 1 3.768041 0.776984 -1.111012 26 6 2.964296 -2.267515 -2.459543 27 6 3.916354 -1.368604 -1.656133 28 1 1.927603 -0.797695 4.481168 29 1 3.611357 0.341986 0.740594 30 1 -0.367321 -1.239937 0.905998 31 1 3.165482 -3.325173 -2.288641 32 1 3.124162 -2.076203 -3.522716 33 1 4.007029 -1.739054 -0.630537 34 1 1.074343 -2.620123 -1.391824 35 1 0.856495 -1.860062 -2.945748 36 1 3.805752 0.116241 3.146309 37 1 -0.160532 -1.479290 3.330084 38 1 4.916208 -1.371753 -2.092699 39 8 -1.247438 1.651259 -2.254036 40 1 -1.919597 2.320285 -2.402171 41 8 -2.871430 -0.521461 -1.997600 42 1 -2.622043 -1.155209 -2.673747 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 24.02802 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. Point Number217 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 12:15:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438107 -0.276397 -1.213469 2 6 0 1.595180 -0.421466 0.618471 3 6 0 2.764741 -0.047353 1.283939 4 6 0 0.551338 -0.946639 1.385267 5 6 0 2.882450 -0.178012 2.660519 6 6 0 0.670184 -1.082420 2.760848 7 6 0 1.834618 -0.695577 3.406028 8 8 0 -0.333350 -0.525725 -1.169366 9 14 0 -1.664546 0.360360 -1.320285 10 1 0 1.120623 1.007725 -1.686344 11 6 0 1.524588 -1.912224 -2.087452 12 6 0 3.253921 -0.005295 -1.668991 13 6 0 -2.362187 0.957174 0.296878 14 6 0 -3.497556 0.382528 0.872673 15 6 0 -1.718533 1.984583 0.993584 16 6 0 -3.974774 0.819074 2.102141 17 6 0 -2.190119 2.424942 2.221735 18 6 0 -3.321382 1.840865 2.777185 19 1 0 -4.015126 -0.411238 0.346914 20 1 0 -0.831558 2.446576 0.570976 21 1 0 -4.858187 0.364361 2.533134 22 1 0 -1.676860 3.220979 2.746513 23 1 0 -3.692636 2.183110 3.735221 24 1 0 3.199622 0.353059 -2.705471 25 1 0 3.767968 0.776620 -1.112228 26 6 0 2.964655 -2.269435 -2.457384 27 6 0 3.916178 -1.369637 -1.654309 28 1 0 1.925119 -0.796277 4.480160 29 1 0 3.606743 0.351947 0.741196 30 1 0 -0.364814 -1.248138 0.902914 31 1 0 3.165417 -3.326903 -2.284815 32 1 0 3.125587 -2.079645 -3.520673 33 1 0 4.005907 -1.738669 -0.628108 34 1 0 1.073411 -2.620433 -1.391371 35 1 0 0.857457 -1.861612 -2.946147 36 1 0 3.800004 0.127034 3.147170 37 1 0 -0.158766 -1.487508 3.327203 38 1 0 4.916410 -1.373517 -2.089996 39 8 0 -1.247676 1.651880 -2.253621 40 1 0 -1.919502 2.321557 -2.400306 41 8 0 -2.872283 -0.520398 -1.997164 42 1 0 -2.623707 -1.153352 -2.674351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844375 0.000000 3 C 2.837158 1.396667 0.000000 4 C 2.826483 1.397637 2.391262 0.000000 5 C 4.135649 2.426168 1.387768 2.766069 0.000000 6 C 4.127296 2.425336 2.764017 1.387366 2.392100 7 C 4.655393 2.811217 2.405947 2.406931 1.386221 8 O 1.789460 2.631817 3.980667 2.736054 5.013013 9 Si 3.169121 3.872447 5.154299 3.733417 6.067275 10 H 1.404769 2.753174 3.555122 3.684890 4.837895 11 C 1.856679 3.090205 4.047469 3.733544 5.233977 12 C 1.891607 2.856064 2.993470 4.185519 4.348848 13 C 4.271425 4.202954 5.316836 3.646604 5.863588 14 C 5.398790 5.162072 6.290492 4.292200 6.649441 15 C 4.466261 4.112235 4.930803 3.727974 5.350190 16 C 6.441475 5.896152 6.844064 4.910941 6.951797 17 C 5.679954 5.000099 5.616257 4.425249 5.718292 18 C 6.562076 5.826729 6.544924 4.970470 6.525105 19 H 5.673687 5.616884 6.853978 4.713536 7.278991 20 H 3.968652 3.757257 4.434113 3.753582 5.004848 21 H 7.354652 6.777124 7.735569 5.683246 7.760661 22 H 6.133197 5.338746 5.705167 4.918017 5.687516 23 H 7.540771 6.667754 7.258199 5.773121 7.068354 24 H 2.392743 3.771301 4.032970 5.043487 5.401526 25 H 2.558778 3.025183 2.725255 4.421969 3.991126 26 C 2.801763 3.840747 4.356043 4.726505 5.529352 27 C 2.744149 3.384019 3.421629 4.554130 4.594160 28 H 5.738019 3.893839 3.388463 3.389432 2.147050 29 H 2.986388 2.158614 1.078415 3.381812 2.118788 30 H 2.945145 2.146130 3.373600 1.078379 3.844356 31 H 3.665647 4.397304 4.863332 5.095936 5.869576 32 H 3.379716 4.714256 5.229218 5.654971 6.471666 33 H 3.012388 3.016718 2.838480 4.076154 3.809577 34 H 2.378898 3.024428 4.079047 3.283880 5.065161 35 H 2.419139 3.914685 4.982258 4.437570 6.194337 36 H 4.975589 3.399473 2.138647 3.848494 1.082492 37 H 4.963314 3.398529 3.846539 2.137265 3.377609 38 H 3.751075 4.390075 4.215665 5.595849 5.304114 39 O 3.466064 4.541972 5.612594 4.819777 6.674970 40 H 4.408116 5.384253 6.413075 5.578236 7.410705 41 O 4.387844 5.177795 6.539529 4.831532 7.411356 42 H 4.404720 5.401606 6.776922 5.157920 7.728512 6 7 8 9 10 6 C 0.000000 7 C 1.386295 0.000000 8 O 4.094334 5.065883 0.000000 9 Si 4.918153 5.974714 1.606240 0.000000 10 H 4.934483 5.416944 2.175493 2.882751 0.000000 11 C 4.992454 5.635129 2.493430 3.990459 2.974925 12 C 5.240169 5.314765 3.659096 4.944352 2.361666 13 C 4.407534 5.478282 2.909474 1.859598 4.008203 14 C 4.804303 6.001023 3.873893 2.858230 5.316673 15 C 4.270328 5.062414 3.591480 2.827544 4.024559 16 C 5.062135 6.143560 5.076536 4.154584 6.352266 17 C 4.557803 5.228643 4.863496 4.133356 5.314377 18 C 4.947571 5.780425 5.486743 4.661144 6.352057 19 H 5.313162 6.607461 3.983427 2.983311 5.702939 20 H 4.416399 5.001914 3.480169 2.936501 3.313125 21 H 5.719083 6.832207 5.913959 5.004817 7.346025 22 H 4.901843 5.301400 5.583629 4.972136 5.689871 23 H 5.535999 6.240653 6.532807 5.744015 7.344547 24 H 6.191874 6.349275 3.951426 5.057561 2.406126 25 H 5.296509 5.130287 4.303507 5.452410 2.718722 26 C 5.822675 6.175242 3.946689 5.444109 3.838585 27 C 5.487493 5.513099 4.359569 5.852260 3.669877 28 H 2.147738 1.082631 6.090241 6.918719 6.475138 29 H 3.841847 3.367353 4.465970 5.660059 3.536069 30 H 2.133214 3.377634 2.194816 3.036311 3.741617 31 H 6.059918 6.409415 4.618679 6.152623 4.829943 32 H 6.817695 7.180629 4.461788 5.808675 4.112966 33 H 4.800284 4.698594 4.537989 6.085974 4.121578 34 H 4.446234 5.224897 2.532996 4.048036 3.640435 35 H 5.762985 6.531815 2.521818 3.733776 3.144750 36 H 3.377544 2.146261 6.011921 7.062147 5.596209 37 H 1.082595 2.146381 4.601591 5.223135 5.744447 38 H 6.453360 6.337454 5.396877 6.848925 4.499027 39 O 6.024905 6.858770 2.598761 1.647094 2.519043 40 H 6.703062 7.543874 3.483978 2.253384 3.387958 41 O 5.958491 7.167991 2.670479 1.640892 4.286615 42 H 6.355795 7.553624 2.811518 2.246065 4.434684 11 12 13 14 15 11 C 0.000000 12 C 2.608080 0.000000 13 C 5.387531 6.027574 0.000000 14 C 6.264994 7.224465 1.396718 0.000000 15 C 5.932598 5.981155 1.398305 2.397107 0.000000 16 C 7.433415 8.194818 2.424558 1.389209 2.770908 17 C 7.153961 7.119085 2.426731 2.775034 1.387323 18 C 7.825202 8.149318 2.802300 2.405193 2.402293 19 H 6.234383 7.554317 2.146453 1.083681 3.381195 20 H 5.622971 5.265003 2.153201 3.385094 1.085708 21 H 8.201980 9.143347 3.403275 2.146806 3.853927 22 H 7.743789 7.363295 3.405172 3.857851 2.145501 23 H 8.825798 9.069138 3.885256 3.387379 3.384238 24 H 2.884301 1.098024 6.349234 7.593166 6.366563 25 H 3.635065 1.088862 6.292612 7.542080 5.999609 26 C 1.529132 2.414864 6.809714 7.738369 7.206809 27 C 2.490325 1.516651 6.974170 8.026155 7.071923 28 H 6.673777 6.340617 6.241428 6.618833 5.758958 29 H 4.178887 2.461931 6.015965 7.105581 5.575640 30 H 3.599047 4.610271 3.036474 3.531863 3.505890 31 H 2.175451 3.379372 7.454720 8.253776 7.925450 32 H 2.155307 2.783545 7.342453 8.320444 7.769296 33 H 2.883878 2.157199 6.976803 7.940640 7.018668 34 H 1.090710 3.416232 5.239541 5.919241 5.889749 35 H 1.088568 3.289389 5.369252 6.211737 6.078685 36 H 6.061136 4.848827 6.840021 7.648071 6.208275 37 H 5.686172 6.229393 4.473746 4.546347 4.464758 38 H 3.434337 2.193888 8.006701 9.091530 8.050327 39 O 4.518395 4.832431 2.868762 4.055481 3.297990 40 H 5.466675 5.719560 3.054884 4.118553 3.416494 41 O 4.612787 6.156574 2.775976 3.072817 4.068248 42 H 4.257780 6.072503 3.653890 3.962817 4.911183 16 17 18 19 20 16 C 0.000000 17 C 2.403770 0.000000 18 C 1.388043 1.389038 0.000000 19 H 2.143855 3.858694 3.385183 0.000000 20 H 3.856558 2.138028 3.381341 4.283972 0.000000 21 H 1.083022 3.385491 2.145086 2.468170 4.939577 22 H 3.385967 1.082821 2.147116 4.941514 2.459105 23 H 2.146426 2.146318 1.082956 4.279634 4.274065 24 H 8.648830 7.590742 8.648501 7.871073 5.600743 25 H 8.383556 7.023608 8.155919 8.007287 5.174704 26 C 8.859110 8.396608 9.154755 7.748182 6.769266 27 C 9.009356 8.167583 9.073463 8.235837 6.485088 28 H 6.563008 5.693147 6.113952 7.246964 5.779021 29 H 7.716850 6.331897 7.372994 7.670124 4.910698 30 H 4.329356 4.308428 4.668632 3.786068 3.738843 31 H 9.349697 9.059497 9.716390 8.184577 7.580529 32 H 9.509665 9.029024 9.828367 8.290452 7.272363 33 H 8.814055 7.990494 8.837321 8.188389 6.508083 34 H 7.036975 7.011489 7.522915 5.813381 5.757977 35 H 7.484767 7.373552 7.995471 6.057219 5.812350 36 H 7.875162 6.482160 7.334047 8.319100 5.785189 37 H 4.624177 4.544857 4.624146 4.991191 4.850408 38 H 10.071475 9.139041 10.093706 9.307891 7.396825 39 O 5.206082 4.638387 5.444720 4.321807 2.963620 40 H 5.172391 4.631110 5.385420 4.405341 3.166666 41 O 4.451289 5.190326 5.345246 2.610117 4.422990 42 H 5.341416 6.079790 6.258700 3.408053 5.167536 21 22 23 24 25 21 H 0.000000 22 H 4.280962 0.000000 23 H 2.472119 2.473473 0.000000 24 H 9.611003 7.856791 9.609101 0.000000 25 H 9.373855 7.107103 9.007584 1.743802 0.000000 26 C 9.645673 8.875182 10.123884 2.644661 3.425377 27 C 9.875774 8.468947 9.978131 2.141512 2.218611 28 H 7.152009 5.667285 6.402410 7.387735 6.094661 29 H 8.652528 6.337909 8.099276 3.470628 1.908276 30 H 5.044618 5.009324 5.556062 5.318785 5.023975 31 H 10.060631 9.572704 10.659923 3.704084 4.310096 32 H 10.313214 9.509875 10.830846 2.566726 3.790977 33 H 9.643046 8.263172 9.679181 3.056282 2.572482 34 H 7.713274 7.668649 8.489475 3.884493 4.344942 35 H 8.224722 8.041260 9.039015 3.232403 4.335273 36 H 8.683181 6.303099 7.791849 5.887695 4.308765 37 H 5.113172 4.981130 5.111571 7.145600 6.344608 38 H 10.951543 9.379361 10.986283 2.511421 2.626412 39 O 6.132415 5.258099 6.490475 4.655057 5.217810 40 H 6.066738 5.230448 6.388103 5.493045 6.032685 41 O 5.024959 6.158686 6.390788 6.175164 6.823364 42 H 5.866366 7.029727 7.304601 6.015098 6.857006 26 27 28 29 30 26 C 0.000000 27 C 1.536217 0.000000 28 H 7.168008 6.474934 0.000000 29 H 4.185073 2.966150 4.257480 0.000000 30 H 4.839423 4.988090 4.271377 4.284822 0.000000 31 H 1.090102 2.189080 7.328526 4.783874 5.190897 32 H 1.092018 2.147664 8.191550 4.930282 5.695825 33 H 2.170753 1.094223 5.595729 2.530810 4.657022 34 H 2.199178 3.116882 6.207079 4.449793 3.035693 35 H 2.201248 3.356584 7.577920 5.104401 4.084797 36 H 6.152389 5.030678 2.478822 2.424180 4.926814 37 H 6.620318 6.436965 2.479857 4.924438 2.444776 38 H 2.178759 1.091010 7.242098 3.564843 6.071619 39 O 5.758643 6.012830 7.836064 5.850140 4.376444 40 H 6.703392 6.945256 8.476014 6.654907 5.105981 41 O 6.110710 6.849961 8.065166 7.087833 3.902237 42 H 5.702851 6.622489 8.485656 7.262947 4.231832 31 32 33 34 35 31 H 0.000000 32 H 1.756298 0.000000 33 H 2.444093 3.042723 0.000000 34 H 2.381980 3.006293 3.155885 0.000000 35 H 2.812671 2.349900 3.911669 1.743494 0.000000 36 H 6.468295 7.055806 4.216155 5.965001 7.052787 37 H 6.777043 7.617808 5.749092 5.006668 6.366127 38 H 2.630522 2.398437 1.760531 4.100184 4.176880 39 O 6.653168 5.886860 6.460514 4.937973 4.154010 40 H 7.600976 6.788131 7.398418 5.865045 5.050579 41 O 6.664311 6.381753 7.118145 4.510614 4.075584 42 H 6.195968 5.884612 6.962865 4.179360 3.562866 36 37 38 39 40 36 H 0.000000 37 H 4.279138 0.000000 38 H 5.561108 7.424045 0.000000 39 O 7.548031 6.495158 6.868460 0.000000 40 H 8.264573 7.100248 7.776860 0.959862 0.000000 41 O 8.450015 6.053706 7.835826 2.724685 3.024405 42 H 8.763194 6.496633 7.565931 3.152745 3.556121 41 42 41 O 0.000000 42 H 0.959689 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3801207 0.2124090 0.1565565 Leave Link 202 at Sun Mar 4 12:15:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.3588200930 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032211215 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.3555989715 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3502 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 219 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 389.906 Ang**2 GePol: Cavity volume = 489.967 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152439002 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.3403550713 Hartrees. Leave Link 301 at Sun Mar 4 12:15:16 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44721 LenP2D= 96658. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 12:15:19 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 12:15:19 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 -0.000020 0.000051 Rot= 1.000000 0.000030 -0.000026 0.000024 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46183054597 Leave Link 401 at Sun Mar 4 12:15:28 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 9.77D-15 for 1944 1728. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-13 for 2704 2682. E= -1479.00521898492 DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00521898492 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=5.95D-04 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 E= -1479.00526725692 Delta-E= -0.000048272006 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00526725692 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.01D-04 DE=-4.83D-05 OVMax= 4.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1479.00527038667 Delta-E= -0.000003129747 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00527038667 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01-0.346D-01 0.105D+01 Coeff: -0.122D-01-0.346D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=3.06D-05 DE=-3.13D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.60D-07 CP: 1.00D+00 1.12D+00 1.09D+00 E= -1479.00527053008 Delta-E= -0.000000143410 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00527053008 IErMin= 4 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.111D+00 0.512D+00 0.596D+00 Coeff: 0.280D-02-0.111D+00 0.512D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.78D-05 DE=-1.43D-07 OVMax= 5.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.26D-01 E= -1479.00527056981 Delta-E= -0.000000039737 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00527056981 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.461D-01 0.990D-01 0.256D+00 0.688D+00 Coeff: 0.271D-02-0.461D-01 0.990D-01 0.256D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=5.46D-06 DE=-3.97D-08 OVMax= 1.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.66D-01 8.08D-01 E= -1479.00527057325 Delta-E= -0.000000003434 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00527057325 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.555D-02-0.104D-01 0.339D-01 0.220D+00 0.762D+00 Coeff: 0.639D-03-0.555D-02-0.104D-01 0.339D-01 0.220D+00 0.762D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.15D-06 DE=-3.43D-09 OVMax= 4.35D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-08 CP: 1.00D+00 1.12D+00 1.21D+00 7.76D-01 8.51D-01 CP: 9.95D-01 E= -1479.00527057344 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00527057344 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.389D-02-0.185D-01-0.187D-01 0.881D-02 0.337D+00 Coeff-Com: 0.688D+00 Coeff: -0.734D-04 0.389D-02-0.185D-01-0.187D-01 0.881D-02 0.337D+00 Coeff: 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.17D-09 MaxDP=3.29D-07 DE=-1.87D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00527057 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0036 KE= 1.473733102123D+03 PE=-7.580160210761D+03 EE= 2.577081482993D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 10172.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56498428D+02 Leave Link 801 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 12:29:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 12:29:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44721 LenP2D= 96658. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 12:30:04 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 12:30:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 12:34:49 2018, MaxMem= 3087007744 cpu: 3421.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.61478423D-01-1.50710999D-01 1.48989037D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000014776 -0.000031951 -0.000099231 2 6 -0.000025738 0.000017978 -0.000019054 3 6 -0.000120934 0.000197124 -0.000017588 4 6 0.000037867 -0.000139376 -0.000085784 5 6 -0.000139476 0.000207231 0.000016648 6 6 0.000028756 -0.000137333 -0.000054688 7 6 -0.000071279 0.000041498 -0.000056036 8 8 -0.000009948 -0.000011833 -0.000068065 9 14 -0.000001327 0.000021647 0.000002405 10 1 0.000000391 -0.000002069 -0.000006209 11 6 0.000002706 -0.000036195 0.000009796 12 6 0.000003095 -0.000032011 -0.000015921 13 6 0.000040042 -0.000006915 0.000024318 14 6 -0.000001813 0.000049848 -0.000000090 15 6 0.000099948 -0.000068882 0.000055688 16 6 0.000017315 0.000048898 0.000009816 17 6 0.000121027 -0.000071590 0.000066756 18 6 0.000077961 -0.000014504 0.000041320 19 1 -0.000003363 0.000008481 -0.000001639 20 1 0.000010873 -0.000008732 0.000005917 21 1 -0.000001250 0.000007533 -0.000000830 22 1 0.000013161 -0.000010316 0.000007231 23 1 0.000007199 -0.000001560 0.000004263 24 1 0.000002498 -0.000006658 -0.000001689 25 1 -0.000000157 -0.000000508 -0.000003675 26 6 0.000011219 -0.000063499 0.000071440 27 6 -0.000005966 -0.000033981 0.000060956 28 1 -0.000007119 0.000003729 -0.000003120 29 1 -0.000028837 0.000020477 0.000007761 30 1 0.000023250 -0.000017731 -0.000004191 31 1 -0.000000731 -0.000004031 0.000010128 32 1 0.000003789 -0.000009391 0.000007004 33 1 -0.000003545 0.000001444 0.000004588 34 1 -0.000002484 -0.000000331 0.000001126 35 1 0.000003558 -0.000004438 0.000000124 36 1 -0.000035999 0.000024191 -0.000003509 37 1 0.000021804 -0.000016093 -0.000014507 38 1 -0.000000496 -0.000004399 0.000007774 39 8 -0.000010319 0.000028969 0.000018897 40 1 0.000001187 0.000002488 0.000005342 41 8 -0.000037162 0.000046051 0.000016625 42 1 -0.000004929 0.000006737 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207231 RMS 0.000047236 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 12:34:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 300 Point Number: 217 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438107 -0.276397 -1.213469 2 6 1.595180 -0.421466 0.618471 3 6 2.764741 -0.047353 1.283939 4 6 0.551338 -0.946639 1.385267 5 6 2.882450 -0.178012 2.660519 6 6 0.670184 -1.082420 2.760848 7 6 1.834618 -0.695577 3.406028 8 8 -0.333350 -0.525725 -1.169366 9 14 -1.664546 0.360360 -1.320285 10 1 1.120623 1.007725 -1.686344 11 6 1.524588 -1.912224 -2.087452 12 6 3.253921 -0.005295 -1.668991 13 6 -2.362187 0.957174 0.296878 14 6 -3.497556 0.382528 0.872673 15 6 -1.718533 1.984583 0.993584 16 6 -3.974774 0.819074 2.102141 17 6 -2.190119 2.424942 2.221735 18 6 -3.321382 1.840865 2.777185 19 1 -4.015126 -0.411238 0.346914 20 1 -0.831558 2.446576 0.570976 21 1 -4.858187 0.364361 2.533134 22 1 -1.676860 3.220979 2.746513 23 1 -3.692636 2.183110 3.735221 24 1 3.199622 0.353059 -2.705471 25 1 3.767968 0.776620 -1.112228 26 6 2.964655 -2.269435 -2.457384 27 6 3.916178 -1.369637 -1.654309 28 1 1.925119 -0.796277 4.480160 29 1 3.606743 0.351947 0.741196 30 1 -0.364814 -1.248138 0.902914 31 1 3.165417 -3.326903 -2.284815 32 1 3.125587 -2.079645 -3.520673 33 1 4.005907 -1.738669 -0.628108 34 1 1.073411 -2.620433 -1.391371 35 1 0.857457 -1.861612 -2.946147 36 1 3.800004 0.127034 3.147170 37 1 -0.158766 -1.487508 3.327203 38 1 4.916410 -1.373517 -2.089996 39 8 -1.247676 1.651880 -2.253621 40 1 -1.919502 2.321557 -2.400306 41 8 -2.872283 -0.520398 -1.997164 42 1 -2.623707 -1.153352 -2.674351 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 24.13952 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. Point Number218 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 12:34:50 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437933 -0.276759 -1.214632 2 6 0 1.594294 -0.420878 0.617361 3 6 0 2.761492 -0.041361 1.283829 4 6 0 0.552187 -0.951003 1.383086 5 6 0 2.878560 -0.171576 2.660518 6 6 0 0.670550 -1.086659 2.758716 7 6 0 1.832581 -0.694367 3.404963 8 8 0 -0.333568 -0.525992 -1.170895 9 14 0 -1.664568 0.360640 -1.320250 10 1 0 1.120671 1.007007 -1.688637 11 6 0 1.524660 -1.913297 -2.087119 12 6 0 3.253992 -0.006253 -1.669460 13 6 0 -2.361011 0.956946 0.297604 14 6 0 -3.497582 0.383997 0.872701 15 6 0 -1.715553 1.982569 0.995277 16 6 0 -3.974242 0.820470 2.102412 17 6 0 -2.186523 2.422790 2.223712 18 6 0 -3.319031 1.840439 2.778441 19 1 0 -4.016533 -0.408371 0.346200 20 1 0 -0.827670 2.443307 0.573200 21 1 0 -4.858613 0.367085 2.532838 22 1 0 -1.671835 3.217393 2.749267 23 1 0 -3.689832 2.182602 3.736682 24 1 0 3.200380 0.350763 -2.706443 25 1 0 3.767913 0.776253 -1.113437 26 6 0 2.965009 -2.271340 -2.455232 27 6 0 3.916001 -1.370666 -1.652487 28 1 0 1.922615 -0.794851 4.479153 29 1 0 3.602060 0.361956 0.741813 30 1 0 -0.362231 -1.256408 0.899811 31 1 0 3.165347 -3.328618 -2.281019 32 1 0 3.126997 -2.083052 -3.518633 33 1 0 4.004778 -1.738287 -0.625687 34 1 0 1.072496 -2.620731 -1.390898 35 1 0 0.858407 -1.863167 -2.946526 36 1 0 3.794159 0.137904 3.148049 37 1 0 -0.156926 -1.495804 3.324305 38 1 0 4.916611 -1.375278 -2.087292 39 8 0 -1.247878 1.652528 -2.253183 40 1 0 -1.919377 2.322841 -2.398450 41 8 0 -2.873111 -0.519305 -1.996760 42 1 0 -2.625336 -1.151464 -2.674982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844293 0.000000 3 C 2.837169 1.396626 0.000000 4 C 2.826179 1.397624 2.391303 0.000000 5 C 4.135608 2.426104 1.387779 2.766107 0.000000 6 C 4.127022 2.425277 2.764051 1.387361 2.392139 7 C 4.655191 2.811103 2.405930 2.406919 1.386211 8 O 1.789482 2.631646 3.979942 2.736424 5.012295 9 Si 3.169060 3.871084 5.151004 3.733957 6.063808 10 H 1.404775 2.753326 3.553439 3.686795 4.836774 11 C 1.856613 3.089721 4.049344 3.730152 5.235140 12 C 1.891590 2.855882 2.994279 4.184536 4.349367 13 C 4.270933 4.200605 5.311243 3.647638 5.857476 14 C 5.399339 5.161417 6.286968 4.294572 6.645309 15 C 4.464609 4.107855 4.921737 3.728121 5.340341 16 C 6.441920 5.895331 6.839806 4.913666 6.946692 17 C 5.678596 4.996138 5.606984 4.426021 5.707591 18 C 6.561697 5.824482 6.538180 4.972473 6.517073 19 H 5.674920 5.617390 6.852406 4.716225 7.276980 20 H 3.965862 3.751189 4.422743 3.752501 4.993060 21 H 7.355580 6.777164 7.732584 5.686479 7.756951 22 H 6.131252 5.333820 5.693977 4.918154 5.674423 23 H 7.540420 6.665603 7.251350 5.775259 7.060032 24 H 2.392802 3.771288 4.033442 5.042991 5.401914 25 H 2.558882 3.025459 2.725484 4.422322 3.991499 26 C 2.801678 3.839778 4.358303 4.722043 5.530586 27 C 2.743934 3.382991 3.423725 4.550392 4.595227 28 H 5.737815 3.893724 3.388445 3.389408 2.147030 29 H 2.986483 2.158574 1.078425 3.381836 2.118853 30 H 2.944685 2.146131 3.373641 1.078419 3.844434 31 H 3.665376 4.395880 4.865932 5.089924 5.870940 32 H 3.379948 4.713644 5.231227 5.651374 6.472817 33 H 3.011912 3.015156 2.841051 4.071286 3.810786 34 H 2.378827 3.024025 4.081669 3.279284 5.066971 35 H 2.419090 3.914462 4.983634 4.435240 6.195275 36 H 4.975613 3.399415 2.138656 3.848531 1.082491 37 H 4.963022 3.398497 3.846571 2.137283 3.377627 38 H 3.750930 4.389056 4.217621 5.592113 5.305115 39 O 3.466168 4.540593 5.608455 4.820898 6.670780 40 H 4.408047 5.382285 6.407743 5.579130 7.405097 41 O 4.388126 5.176971 6.537541 4.831396 7.408972 42 H 4.405438 5.401718 6.776609 5.157979 7.727911 6 7 8 9 10 6 C 0.000000 7 C 1.386306 0.000000 8 O 4.094441 5.065475 0.000000 9 Si 4.917867 5.972498 1.606233 0.000000 10 H 4.936091 5.417218 2.175535 2.882890 0.000000 11 C 4.989484 5.634143 2.493410 3.991247 2.974924 12 C 5.239294 5.314479 3.659137 4.944571 2.361805 13 C 4.407239 5.474370 2.909661 1.859588 4.008712 14 C 4.805539 5.998822 3.874965 2.858238 5.317598 15 C 4.268884 5.055871 3.590970 2.827529 4.024833 16 C 5.063790 6.140893 5.077599 4.154595 6.353345 17 C 4.556899 5.221611 4.863344 4.133348 5.314927 18 C 4.948237 5.775541 5.487280 4.661150 6.352979 19 H 5.314984 6.606812 3.984927 2.983316 5.703921 20 H 4.413820 4.994079 3.478900 2.936504 3.312838 21 H 5.721541 6.830766 5.915341 5.004824 7.347257 22 H 4.900175 5.292706 5.583150 4.972128 5.690245 23 H 5.536914 6.235706 6.533399 5.744023 7.345546 24 H 6.191460 6.349209 3.951631 5.058591 2.406611 25 H 5.296949 5.130709 4.303636 5.452279 2.718822 26 C 5.818356 6.173421 3.946691 5.445042 3.838855 27 C 5.483824 5.511426 4.359385 5.852397 3.669947 28 H 2.147725 1.082630 6.089803 6.916366 6.475450 29 H 3.841892 3.367379 4.464983 5.655924 3.532771 30 H 2.133302 3.377703 2.195940 3.039670 3.744611 31 H 6.053868 6.406710 4.618386 6.153192 4.830037 32 H 6.814106 7.179146 4.462266 5.810646 4.113720 33 H 4.795402 4.696205 4.537417 6.085178 4.121235 34 H 4.442323 5.223877 2.532459 4.047849 3.640255 35 H 5.760906 6.531196 2.522242 3.735705 3.144672 36 H 3.377583 2.146268 6.011003 7.057832 5.594319 37 H 1.082592 2.146380 4.602017 5.224103 5.746817 38 H 6.449506 6.335594 5.396799 6.849356 4.499263 39 O 6.025167 6.856513 2.598703 1.647109 2.519014 40 H 6.702893 7.540579 3.483896 2.253370 3.387793 41 O 5.957682 7.166086 2.670464 1.640898 4.286591 42 H 6.355481 7.552992 2.811707 2.246070 4.434460 11 12 13 14 15 11 C 0.000000 12 C 2.608035 0.000000 13 C 5.387360 6.027052 0.000000 14 C 6.265861 7.224862 1.396710 0.000000 15 C 5.931097 5.979349 1.398308 2.397099 0.000000 16 C 7.433948 8.194990 2.424556 1.389210 2.770902 17 C 7.152467 7.117320 2.426733 2.775028 1.387321 18 C 7.824676 8.148541 2.802304 2.405191 2.402294 19 H 6.236238 7.555469 2.146440 1.083679 3.381183 20 H 5.620565 5.262113 2.153220 3.385098 1.085709 21 H 8.203068 9.144017 3.403266 2.146799 3.853921 22 H 7.741588 7.360762 3.405177 3.857846 2.145503 23 H 8.825189 9.068305 3.885261 3.387377 3.384242 24 H 2.884019 1.098029 6.349868 7.594344 6.366468 25 H 3.635095 1.088849 6.291852 7.542282 5.997522 26 C 1.529152 2.414864 6.809290 7.738930 7.204819 27 C 2.490354 1.516630 6.972913 8.025997 7.068893 28 H 6.672722 6.340340 6.237275 6.616246 5.752193 29 H 4.182728 2.463933 6.009122 7.100883 5.564858 30 H 3.593551 4.608808 3.042484 3.538656 3.511632 31 H 2.175450 3.379344 7.453589 8.253732 7.922500 32 H 2.155350 2.783642 7.343261 8.321970 7.768844 33 H 2.883989 2.157101 6.974239 7.939437 7.013877 34 H 1.090706 3.416434 5.238300 5.919281 5.887055 35 H 1.088571 3.289050 5.370482 6.213766 6.078878 36 H 6.063417 4.849841 6.832421 7.642464 6.196301 37 H 5.682036 6.228227 4.476035 4.550164 4.466852 38 H 3.434355 2.193881 8.005672 9.091493 8.047544 39 O 4.519917 4.833127 2.868696 4.054810 3.298505 40 H 5.468381 5.720127 3.054410 4.117071 3.416827 41 O 4.614300 6.157251 2.775909 3.072414 4.068365 42 H 4.260099 6.073638 3.653974 3.962891 4.911279 16 17 18 19 20 16 C 0.000000 17 C 2.403764 0.000000 18 C 1.388039 1.389040 0.000000 19 H 2.143857 3.858686 3.385181 0.000000 20 H 3.856554 2.138011 3.381333 4.283975 0.000000 21 H 1.083022 3.385491 2.145089 2.468161 4.939573 22 H 3.385962 1.082823 2.147116 4.941508 2.459083 23 H 2.146422 2.146324 1.082957 4.279631 4.274056 24 H 8.649908 7.590681 8.649034 7.872657 5.599999 25 H 8.383591 7.021606 8.154997 8.008212 5.171383 26 C 8.859155 8.394382 9.153536 7.749877 6.766366 27 C 9.008679 8.164314 9.071384 8.236860 6.480933 28 H 6.559808 5.685529 6.108357 7.245974 5.771153 29 H 7.711149 6.320661 7.364460 7.667651 4.897241 30 H 4.336623 4.314771 4.675722 3.792041 3.743154 31 H 9.348964 9.056147 9.714136 8.185934 7.576666 32 H 9.510741 9.028324 9.828438 8.292859 7.271205 33 H 8.812180 7.985351 8.833659 8.188691 6.501970 34 H 7.036665 7.008831 7.521365 5.814659 5.754372 35 H 7.486534 7.373763 7.996432 6.059993 5.811802 36 H 7.868120 6.468667 7.323435 8.315989 5.771138 37 H 4.629260 4.548181 4.628973 4.994816 4.851296 38 H 10.070859 9.135895 10.091679 9.309020 7.393009 39 O 5.205439 4.638636 5.444467 4.320827 2.964852 40 H 5.170817 4.630954 5.384416 4.403486 3.168128 41 O 4.450921 5.190347 5.345070 2.609440 4.423301 42 H 5.341494 6.079888 6.258794 3.408101 5.167655 21 22 23 24 25 21 H 0.000000 22 H 4.280963 0.000000 23 H 2.472123 2.473478 0.000000 24 H 9.612372 7.856259 9.609605 0.000000 25 H 9.374417 7.104259 9.006632 1.743790 0.000000 26 C 9.646305 8.872053 10.122465 2.644603 3.425330 27 C 9.875757 8.464611 9.975848 2.141554 2.218505 28 H 7.150055 5.657798 6.396565 7.387686 6.095126 29 H 8.648167 6.324347 8.090469 3.471590 1.908167 30 H 5.051728 5.015021 5.563052 5.317919 5.024238 31 H 10.060585 9.568299 10.657380 3.704059 4.310022 32 H 10.314719 9.508421 10.830722 2.566806 3.790958 33 H 9.642021 8.256695 9.675259 3.056261 2.572337 34 H 7.713676 7.665247 8.487865 3.884369 4.345314 35 H 8.226893 8.040912 9.039911 3.231711 4.334970 36 H 8.677642 6.286443 7.780578 5.888374 4.309111 37 H 5.118851 4.983958 5.116849 7.145014 6.345089 38 H 10.951549 9.375102 10.983990 2.511576 2.626211 39 O 6.131539 5.258616 6.490193 4.656934 5.217762 40 H 6.064792 5.230725 6.387020 5.495076 6.032284 41 O 5.024457 6.158794 6.390594 6.176403 6.823630 42 H 5.866422 7.029832 7.304695 6.016364 6.857707 26 27 28 29 30 26 C 0.000000 27 C 1.536229 0.000000 28 H 7.166053 6.473188 0.000000 29 H 4.190606 2.972071 4.257517 0.000000 30 H 4.832901 4.983026 4.271445 4.284818 0.000000 31 H 1.090102 2.189088 7.325591 4.790465 5.182233 32 H 1.092022 2.147678 8.189907 4.935093 5.690404 33 H 2.170829 1.094232 5.593288 2.538357 4.650819 34 H 2.199202 3.117148 6.205968 4.454612 3.027733 35 H 2.201305 3.356482 7.577239 5.107117 4.080738 36 H 6.155380 5.033465 2.478820 2.424267 4.926891 37 H 6.614452 6.432173 2.479819 4.924481 2.444919 38 H 2.178774 1.091007 7.240104 3.570694 6.066555 39 O 5.760727 6.013833 7.833648 5.844440 4.380371 40 H 6.705740 6.946229 8.472445 6.647750 5.110210 41 O 6.112566 6.850940 8.063024 7.085495 3.903583 42 H 5.705644 6.624398 8.484850 7.262602 4.232234 31 32 33 34 35 31 H 0.000000 32 H 1.756301 0.000000 33 H 2.444160 3.042778 0.000000 34 H 2.381899 3.006215 3.156347 0.000000 35 H 2.812902 2.349926 3.911717 1.743478 0.000000 36 H 6.472012 7.058498 4.219660 5.968211 7.054556 37 H 6.768778 7.612805 5.742909 5.001007 6.363110 38 H 2.630588 2.398416 1.760541 4.100407 4.176761 39 O 6.655009 5.890284 6.460399 4.938463 4.156593 40 H 7.603104 6.792098 7.398044 5.865610 5.053626 41 O 6.666034 6.384567 7.118364 4.511194 4.078265 42 H 6.198970 5.888034 6.964365 4.181099 3.566052 36 37 38 39 40 36 H 0.000000 37 H 4.279151 0.000000 38 H 5.564028 7.418941 0.000000 39 O 7.542515 6.496964 6.869938 0.000000 40 H 8.257244 7.101986 7.778408 0.959861 0.000000 41 O 8.447098 6.053506 7.837133 2.724700 3.024692 42 H 8.762424 6.496388 7.568120 3.152407 3.556072 41 42 41 O 0.000000 42 H 0.959688 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3801622 0.2124844 0.1566278 Leave Link 202 at Sun Mar 4 12:34:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.4906582802 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032224531 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.4874358271 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3504 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.42% GePol: Cavity surface area = 389.922 Ang**2 GePol: Cavity volume = 489.996 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152434259 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.4721924012 Hartrees. Leave Link 301 at Sun Mar 4 12:34:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44719 LenP2D= 96659. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 12:34:53 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 12:34:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 -0.000020 0.000051 Rot= 1.000000 0.000027 -0.000024 0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46186802141 Leave Link 401 at Sun Mar 4 12:35:02 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1963 1793. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 2332 2197. E= -1479.00523731653 DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00523731653 IErMin= 1 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=6.02D-04 OVMax= 1.35D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 E= -1479.00528562007 Delta-E= -0.000048303541 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00528562007 IErMin= 2 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.02D-04 DE=-4.83D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1479.00528875356 Delta-E= -0.000003133496 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00528875356 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01-0.322D-01 0.104D+01 Coeff: -0.125D-01-0.322D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=3.11D-05 DE=-3.13D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.12D+00 1.09D+00 E= -1479.00528889734 Delta-E= -0.000000143775 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00528889734 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 6.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.111D+00 0.512D+00 0.596D+00 Coeff: 0.277D-02-0.111D+00 0.512D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.80D-05 DE=-1.44D-07 OVMax= 5.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.24D-01 E= -1479.00528893766 Delta-E= -0.000000040320 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00528893766 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 4.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.464D-01 0.999D-01 0.256D+00 0.687D+00 Coeff: 0.271D-02-0.464D-01 0.999D-01 0.256D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.62D-08 MaxDP=5.53D-06 DE=-4.03D-08 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.64D-01 8.07D-01 E= -1479.00528894098 Delta-E= -0.000000003322 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00528894098 IErMin= 6 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.577D-02-0.996D-02 0.345D-01 0.222D+00 0.759D+00 Coeff: 0.651D-03-0.577D-02-0.996D-02 0.345D-01 0.222D+00 0.759D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.17D-06 DE=-3.32D-09 OVMax= 4.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.12D+00 1.21D+00 7.74D-01 8.50D-01 CP: 9.94D-01 E= -1479.00528894122 Delta-E= -0.000000000241 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00528894122 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.386D-02-0.185D-01-0.187D-01 0.916D-02 0.335D+00 Coeff-Com: 0.689D+00 Coeff: -0.711D-04 0.386D-02-0.185D-01-0.187D-01 0.916D-02 0.335D+00 Coeff: 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.34D-09 MaxDP=3.34D-07 DE=-2.41D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00528894 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0036 KE= 1.473733138506D+03 PE=-7.580425227786D+03 EE= 2.577214607938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 12:49:22 2018, MaxMem= 3087007744 cpu: 10258.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 12:49:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56318217D+02 Leave Link 801 at Sun Mar 4 12:49:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 12:49:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 12:49:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 12:49:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 12:49:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44719 LenP2D= 96659. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 12:49:46 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 12:49:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 12:54:31 2018, MaxMem= 3087007744 cpu: 3424.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.61860159D-01-1.50624230D-01 1.49653216D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000014238 -0.000031651 -0.000099768 2 6 -0.000025768 0.000018000 -0.000019430 3 6 -0.000123088 0.000200093 -0.000017679 4 6 0.000039477 -0.000142165 -0.000086720 5 6 -0.000142245 0.000210644 0.000016835 6 6 0.000029958 -0.000139782 -0.000055712 7 6 -0.000072477 0.000041896 -0.000056245 8 8 -0.000009715 -0.000011511 -0.000068311 9 14 -0.000000189 0.000022972 0.000002382 10 1 0.000000430 -0.000002075 -0.000006215 11 6 0.000002762 -0.000036341 0.000010194 12 6 0.000003300 -0.000032279 -0.000015850 13 6 0.000040297 -0.000007429 0.000024336 14 6 -0.000000389 0.000047790 0.000000827 15 6 0.000098612 -0.000067774 0.000055394 16 6 0.000018643 0.000045833 0.000010560 17 6 0.000119240 -0.000071141 0.000066270 18 6 0.000077617 -0.000015951 0.000041838 19 1 -0.000003226 0.000008049 -0.000001602 20 1 0.000010739 -0.000008502 0.000005828 21 1 -0.000001116 0.000007062 -0.000000687 22 1 0.000012988 -0.000010014 0.000007225 23 1 0.000007170 -0.000001699 0.000004283 24 1 0.000002518 -0.000006681 -0.000001725 25 1 0.000000005 -0.000000617 -0.000003431 26 6 0.000011157 -0.000063619 0.000071861 27 6 -0.000006024 -0.000034263 0.000061363 28 1 -0.000007241 0.000003777 -0.000003153 29 1 -0.000029651 0.000021098 0.000008003 30 1 0.000023652 -0.000018044 -0.000004298 31 1 -0.000000725 -0.000003974 0.000010091 32 1 0.000003766 -0.000009395 0.000007080 33 1 -0.000003555 0.000001399 0.000004641 34 1 -0.000002460 -0.000000358 0.000001165 35 1 0.000003554 -0.000004490 0.000000172 36 1 -0.000036466 0.000024443 -0.000003507 37 1 0.000022106 -0.000016472 -0.000014630 38 1 -0.000000451 -0.000004450 0.000007815 39 8 -0.000008914 0.000030392 0.000020139 40 1 0.000001260 0.000002558 0.000005353 41 8 -0.000036459 0.000047840 0.000015514 42 1 -0.000004855 0.000006831 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210644 RMS 0.000047687 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 12:54:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 300 Point Number: 218 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437933 -0.276759 -1.214632 2 6 1.594294 -0.420878 0.617361 3 6 2.761492 -0.041361 1.283829 4 6 0.552187 -0.951003 1.383086 5 6 2.878560 -0.171576 2.660518 6 6 0.670550 -1.086659 2.758716 7 6 1.832581 -0.694367 3.404963 8 8 -0.333568 -0.525992 -1.170895 9 14 -1.664568 0.360640 -1.320250 10 1 1.120671 1.007007 -1.688637 11 6 1.524660 -1.913297 -2.087119 12 6 3.253992 -0.006253 -1.669460 13 6 -2.361011 0.956946 0.297604 14 6 -3.497582 0.383997 0.872701 15 6 -1.715553 1.982569 0.995277 16 6 -3.974242 0.820470 2.102412 17 6 -2.186523 2.422790 2.223712 18 6 -3.319031 1.840439 2.778441 19 1 -4.016533 -0.408371 0.346200 20 1 -0.827670 2.443307 0.573200 21 1 -4.858613 0.367085 2.532838 22 1 -1.671835 3.217393 2.749267 23 1 -3.689832 2.182602 3.736682 24 1 3.200380 0.350763 -2.706443 25 1 3.767913 0.776253 -1.113437 26 6 2.965009 -2.271340 -2.455232 27 6 3.916001 -1.370666 -1.652487 28 1 1.922615 -0.794851 4.479153 29 1 3.602060 0.361956 0.741813 30 1 -0.362231 -1.256408 0.899811 31 1 3.165347 -3.328618 -2.281019 32 1 3.126997 -2.083052 -3.518633 33 1 4.004778 -1.738287 -0.625687 34 1 1.072496 -2.620731 -1.390898 35 1 0.858407 -1.863167 -2.946526 36 1 3.794159 0.137904 3.148049 37 1 -0.156926 -1.495804 3.324305 38 1 4.916611 -1.375278 -2.087292 39 8 -1.247878 1.652528 -2.253183 40 1 -1.919377 2.322841 -2.398450 41 8 -2.873111 -0.519305 -1.996760 42 1 -2.625336 -1.151464 -2.674982 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 24.25101 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. Point Number219 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 12:54:32 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437768 -0.277115 -1.215790 2 6 0 1.593412 -0.420292 0.616253 3 6 0 2.758200 -0.035337 1.283726 4 6 0 0.553078 -0.955401 1.380896 5 6 0 2.874617 -0.165107 2.660524 6 6 0 0.670953 -1.090932 2.756575 7 6 0 1.830533 -0.693156 3.403897 8 8 0 -0.333778 -0.526251 -1.172416 9 14 0 -1.664574 0.360933 -1.320215 10 1 0 1.120730 1.006297 -1.690921 11 6 0 1.524735 -1.914363 -2.086777 12 6 0 3.254074 -0.007207 -1.669920 13 6 0 -2.359840 0.956710 0.298329 14 6 0 -3.497562 0.385390 0.872752 15 6 0 -1.712645 1.980599 0.996941 16 6 0 -3.973677 0.821770 2.102708 17 6 0 -2.183017 2.420669 2.225658 18 6 0 -3.316715 1.839972 2.779694 19 1 0 -4.017843 -0.405621 0.345527 20 1 0 -0.823895 2.440137 0.575376 21 1 0 -4.858963 0.369656 2.532588 22 1 0 -1.666956 3.213883 2.751967 23 1 0 -3.687074 2.182040 3.738139 24 1 0 3.201152 0.348479 -2.707399 25 1 0 3.767877 0.775878 -1.114630 26 6 0 2.965359 -2.273228 -2.453092 27 6 0 3.915825 -1.371694 -1.650669 28 1 0 1.920093 -0.793423 4.478146 29 1 0 3.597302 0.372023 0.742444 30 1 0 -0.359573 -1.264735 0.896689 31 1 0 3.165274 -3.330317 -2.277256 32 1 0 3.128392 -2.086424 -3.516598 33 1 0 4.003645 -1.737913 -0.623277 34 1 0 1.071599 -2.621018 -1.390403 35 1 0 0.859346 -1.864727 -2.946885 36 1 0 3.788221 0.148834 3.148941 37 1 0 -0.155016 -1.504159 3.321392 38 1 0 4.916813 -1.377037 -2.084590 39 8 0 -1.248049 1.653200 -2.252722 40 1 0 -1.919224 2.324136 -2.396601 41 8 0 -2.873915 -0.518187 -1.996385 42 1 0 -2.626932 -1.149547 -2.675637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844209 0.000000 3 C 2.837178 1.396583 0.000000 4 C 2.825868 1.397611 2.391344 0.000000 5 C 4.135564 2.426036 1.387791 2.766145 0.000000 6 C 4.126741 2.425215 2.764085 1.387356 2.392178 7 C 4.654982 2.810986 2.405912 2.406906 1.386200 8 O 1.789504 2.631467 3.979190 2.736801 5.011551 9 Si 3.168996 3.869714 5.147666 3.734530 6.060302 10 H 1.404781 2.753477 3.551737 3.688706 4.835637 11 C 1.856546 3.089229 4.051231 3.726726 5.236310 12 C 1.891574 2.855700 2.995114 4.183531 4.349903 13 C 4.270445 4.198262 5.305610 3.648726 5.851323 14 C 5.399852 5.160710 6.283349 4.296931 6.641073 15 C 4.463020 4.103561 4.912708 3.728406 5.330529 16 C 6.442337 5.894467 6.835461 4.916386 6.941485 17 C 5.677295 4.992260 5.597751 4.426927 5.696930 18 C 6.561330 5.822252 6.531408 4.974539 6.509005 19 H 5.676083 5.617801 6.850700 4.718852 7.274825 20 H 3.963188 3.745277 4.411478 3.751612 4.981379 21 H 7.356458 6.777131 7.729479 5.689671 7.753103 22 H 6.129394 5.329025 5.682884 4.918466 5.661434 23 H 7.540084 6.663471 7.244478 5.777458 7.051677 24 H 2.392862 3.771273 4.033932 5.042475 5.402314 25 H 2.558991 3.025736 2.725735 4.422659 3.991886 26 C 2.801592 3.838813 4.360606 4.717545 5.531860 27 C 2.743718 3.381968 3.425876 4.546621 4.596341 28 H 5.737605 3.893606 3.388426 3.389384 2.147009 29 H 2.986578 2.158533 1.078435 3.381860 2.118918 30 H 2.944214 2.146131 3.373681 1.078459 3.844513 31 H 3.665110 4.394472 4.868593 5.083884 5.872368 32 H 3.380167 4.713026 5.233270 5.647735 6.474002 33 H 3.011434 3.013600 2.843688 4.066381 3.812056 34 H 2.378751 3.023599 4.084280 3.274637 5.068766 35 H 2.419044 3.914230 4.985016 4.432873 6.196213 36 H 4.975635 3.399354 2.138665 3.848567 1.082489 37 H 4.962723 3.398462 3.846602 2.137301 3.377645 38 H 3.750786 4.388041 4.219635 5.588341 5.306170 39 O 3.466260 4.539194 5.604253 4.822036 6.666529 40 H 4.407971 5.380314 6.402360 5.580064 7.399443 41 O 4.388400 5.176144 6.535518 4.831300 7.406557 42 H 4.406141 5.401819 6.776258 5.158063 7.727275 6 7 8 9 10 6 C 0.000000 7 C 1.386317 0.000000 8 O 4.094547 5.065050 0.000000 9 Si 4.917603 5.970268 1.606225 0.000000 10 H 4.937701 5.417484 2.175579 2.883025 0.000000 11 C 4.986487 5.633148 2.493387 3.992027 2.974924 12 C 5.238400 5.314189 3.659179 4.944787 2.361946 13 C 4.406985 5.470451 2.909843 1.859577 4.009232 14 C 4.806749 5.996545 3.875994 2.858242 5.318512 15 C 4.267570 5.049407 3.590499 2.827515 4.025156 16 C 5.065427 6.138155 5.078628 4.154603 6.354420 17 C 4.556133 5.214665 4.863222 4.133342 5.315523 18 C 4.948962 5.770661 5.487813 4.661156 6.353922 19 H 5.316730 6.606043 3.986357 2.983316 5.704872 20 H 4.411422 4.986386 3.477708 2.936511 3.312638 21 H 5.723937 6.829210 5.916672 5.004827 7.348474 22 H 4.898701 5.284165 5.582718 4.972122 5.690684 23 H 5.537889 6.230767 6.533987 5.744031 7.346568 24 H 6.191028 6.349137 3.951842 5.059617 2.407095 25 H 5.297372 5.131126 4.303772 5.452153 2.718932 26 C 5.814014 6.171610 3.946690 5.445961 3.839120 27 C 5.480131 5.509764 4.359200 5.852525 3.670016 28 H 2.147712 1.082629 6.089348 6.913997 6.475752 29 H 3.841937 3.367404 4.463963 5.651727 3.529444 30 H 2.133393 3.377773 2.197093 3.043105 3.747614 31 H 6.047805 6.404033 4.618097 6.153753 4.830131 32 H 6.810486 7.177666 4.462730 5.812588 4.114454 33 H 4.790493 4.693832 4.536840 6.084372 4.120893 34 H 4.438369 5.222829 2.531927 4.047666 3.640075 35 H 5.758794 6.530560 2.522658 3.737618 3.144606 36 H 3.377622 2.146274 6.010053 7.053461 5.592408 37 H 1.082589 2.146377 4.602452 5.225117 5.749191 38 H 6.445624 6.333743 5.396721 6.849778 4.499500 39 O 6.025437 6.854224 2.598646 1.647124 2.518972 40 H 6.702755 7.537274 3.483816 2.253357 3.387625 41 O 5.956909 7.164181 2.670448 1.640903 4.286554 42 H 6.355188 7.552351 2.811891 2.246074 4.434219 11 12 13 14 15 11 C 0.000000 12 C 2.607992 0.000000 13 C 5.387180 6.026538 0.000000 14 C 6.266669 7.225227 1.396703 0.000000 15 C 5.929644 5.977610 1.398310 2.397091 0.000000 16 C 7.434429 8.195139 2.424554 1.389210 2.770897 17 C 7.151015 7.115621 2.426735 2.775022 1.387320 18 C 7.824142 8.147785 2.802309 2.405190 2.402295 19 H 6.237994 7.556556 2.146427 1.083678 3.381173 20 H 5.618256 5.259342 2.153239 3.385102 1.085711 21 H 8.204077 9.144641 3.403258 2.146792 3.853916 22 H 7.739460 7.358331 3.405181 3.857841 2.145505 23 H 8.824575 9.067494 3.885265 3.387375 3.384246 24 H 2.883747 1.098033 6.350509 7.595499 6.366423 25 H 3.635128 1.088836 6.291110 7.542465 5.995515 26 C 1.529172 2.414863 6.808858 7.739434 7.202881 27 C 2.490380 1.516611 6.971659 8.025790 7.065931 28 H 6.671658 6.340059 6.233110 6.613581 5.745500 29 H 4.186596 2.465993 6.002219 7.096073 5.554081 30 H 3.587994 4.607309 3.048593 3.545485 3.517534 31 H 2.175449 3.379319 7.452457 8.253630 7.919614 32 H 2.155391 2.783731 7.344047 8.323433 7.768421 33 H 2.884088 2.157003 6.971678 7.938176 7.009166 34 H 1.090702 3.416626 5.237053 5.919257 5.884413 35 H 1.088573 3.288729 5.371692 6.215730 6.079098 36 H 6.065715 4.850885 6.824757 7.636729 6.184334 37 H 5.677862 6.227034 4.478396 4.553992 4.469096 38 H 3.434373 2.193874 8.004645 9.091409 8.044828 39 O 4.521435 4.833810 2.868630 4.054163 3.298992 40 H 5.470074 5.720685 3.053955 4.115647 3.417136 41 O 4.615799 6.157916 2.775843 3.072024 4.068474 42 H 4.262398 6.074754 3.654056 3.962965 4.911371 16 17 18 19 20 16 C 0.000000 17 C 2.403759 0.000000 18 C 1.388036 1.389042 0.000000 19 H 2.143857 3.858678 3.385179 0.000000 20 H 3.856550 2.137995 3.381326 4.283979 0.000000 21 H 1.083022 3.385491 2.145092 2.468152 4.939569 22 H 3.385957 1.082824 2.147116 4.941501 2.459061 23 H 2.146419 2.146330 1.082957 4.279629 4.274047 24 H 8.650971 7.590671 8.649585 7.874193 5.599344 25 H 8.383617 7.019686 8.154109 8.009085 5.168196 26 C 8.859150 8.392207 9.152317 7.751473 6.763570 27 C 9.007961 8.161115 9.069319 8.237790 6.476904 28 H 6.556529 5.677992 6.102759 7.244861 5.763418 29 H 7.705343 6.309434 7.355874 7.665032 4.883850 30 H 4.343930 4.321262 4.682905 3.797999 3.747655 31 H 9.348183 9.052860 9.711890 8.187185 7.572920 32 H 9.511760 9.027650 9.828494 8.295167 7.270116 33 H 8.810258 7.980290 8.830014 8.188886 6.496001 34 H 7.036293 7.006214 7.519803 5.815828 5.750868 35 H 7.488241 7.373994 7.997373 6.062667 5.811323 36 H 7.860948 6.455181 7.312756 8.312713 5.757163 37 H 4.634362 4.551669 4.633896 4.998399 4.852368 38 H 10.070204 9.132819 10.089667 9.310059 7.389314 39 O 5.204814 4.638864 5.444214 4.319884 2.966027 40 H 5.169299 4.630786 5.383439 4.401709 3.169518 41 O 4.450564 5.190362 5.344896 2.608791 4.423598 42 H 5.341572 6.079983 6.258886 3.408150 5.167771 21 22 23 24 25 21 H 0.000000 22 H 4.280965 0.000000 23 H 2.472127 2.473482 0.000000 24 H 9.613707 7.855806 9.610129 0.000000 25 H 9.374945 7.101539 9.005719 1.743778 0.000000 26 C 9.646857 8.869012 10.121048 2.644545 3.425283 27 C 9.875670 8.460388 9.973583 2.141595 2.218399 28 H 7.147975 5.648461 6.390721 7.387632 6.095585 29 H 8.643671 6.310845 8.081614 3.472594 1.908119 30 H 5.058845 5.020889 5.570131 5.317017 5.024475 31 H 10.060456 9.563999 10.654846 3.704032 4.309950 32 H 10.316144 9.507026 10.830586 2.566876 3.790932 33 H 9.640911 8.250350 9.671357 3.056239 2.572190 34 H 7.713985 7.661918 8.486241 3.884249 4.345673 35 H 8.228982 8.040609 9.040786 3.231051 4.334687 36 H 8.671935 6.269854 7.769242 5.889077 4.309483 37 H 5.124501 4.986996 5.122224 7.144400 6.345546 38 H 10.951487 9.370957 10.981716 2.511730 2.626008 39 O 6.130691 5.259099 6.489910 4.658800 5.217707 40 H 6.062917 5.230969 6.385963 5.497096 6.031888 41 O 5.023970 6.158891 6.390401 6.177628 6.823892 42 H 5.866477 7.029933 7.304786 6.017612 6.858395 26 27 28 29 30 26 C 0.000000 27 C 1.536240 0.000000 28 H 7.164109 6.471454 0.000000 29 H 4.196207 2.978086 4.257554 0.000000 30 H 4.826309 4.977902 4.271515 4.284814 0.000000 31 H 1.090101 2.189096 7.322688 4.797141 5.173500 32 H 1.092026 2.147692 8.188270 4.939968 5.684908 33 H 2.170904 1.094242 5.590864 2.546005 4.644552 34 H 2.199225 3.117398 6.204830 4.459430 3.019694 35 H 2.201362 3.356385 7.576540 5.109854 4.076618 36 H 6.158430 5.036323 2.478817 2.424354 4.926968 37 H 6.608545 6.427339 2.479779 4.924523 2.445066 38 H 2.178790 1.091005 7.238124 3.576652 6.061426 39 O 5.762794 6.014819 7.831198 5.838652 4.384350 40 H 6.708062 6.947184 8.468864 6.640512 5.114515 41 O 6.114399 6.851903 8.060882 7.083100 3.905013 42 H 5.708406 6.626279 8.484036 7.262199 4.232694 31 32 33 34 35 31 H 0.000000 32 H 1.756303 0.000000 33 H 2.444230 3.042834 0.000000 34 H 2.381824 3.006143 3.156779 0.000000 35 H 2.813123 2.349957 3.911759 1.743463 0.000000 36 H 6.475814 7.061244 4.223252 5.971413 7.056333 37 H 6.760476 7.607753 5.736681 4.995295 6.360050 38 H 2.630649 2.398401 1.760552 4.100616 4.176653 39 O 6.656836 5.893676 6.460266 4.938958 4.159181 40 H 7.605209 6.796019 7.397655 5.866175 5.056662 41 O 6.667741 6.387340 7.118567 4.511784 4.080914 42 H 6.201944 5.891410 6.965839 4.182844 3.569200 36 37 38 39 40 36 H 0.000000 37 H 4.279164 0.000000 38 H 5.567032 7.413787 0.000000 39 O 7.536916 6.498798 6.871399 0.000000 40 H 8.249842 7.103781 7.779937 0.959860 0.000000 41 O 8.444132 6.053371 7.838421 2.724715 3.024964 42 H 8.761603 6.496189 7.570282 3.152073 3.556007 41 42 41 O 0.000000 42 H 0.959687 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3802031 0.2125593 0.1566996 Leave Link 202 at Sun Mar 4 12:54:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.6220706861 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032237872 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.6188468989 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3506 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 231 GePol: Fraction of low-weight points (<1% of avg) = 6.59% GePol: Cavity surface area = 389.937 Ang**2 GePol: Cavity volume = 490.024 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152431522 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.6036037466 Hartrees. Leave Link 301 at Sun Mar 4 12:54:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44720 LenP2D= 96670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 12:54:36 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 12:54:36 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 -0.000021 0.000051 Rot= 1.000000 0.000025 -0.000022 0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46190683415 Leave Link 401 at Sun Mar 4 12:54:44 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 1047 455. Iteration 1 A^-1*A deviation from unit magnitude is 1.60D-14 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 6.78D-15 for 1090 1021. E= -1479.00525585733 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00525585733 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.10D-04 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1479.00530417972 Delta-E= -0.000048322387 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00530417972 IErMin= 2 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.03D-04 DE=-4.83D-05 OVMax= 4.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.10D+00 E= -1479.00530731623 Delta-E= -0.000003136509 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00530731623 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01-0.298D-01 0.104D+01 Coeff: -0.127D-01-0.298D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=3.16D-05 DE=-3.14D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.76D-07 CP: 1.00D+00 1.12D+00 1.09D+00 E= -1479.00530745991 Delta-E= -0.000000143686 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00530745991 IErMin= 4 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 6.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.111D+00 0.512D+00 0.596D+00 Coeff: 0.275D-02-0.111D+00 0.512D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.82D-05 DE=-1.44D-07 OVMax= 5.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.22D-01 E= -1479.00530750122 Delta-E= -0.000000041306 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00530750122 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 4.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.467D-01 0.101D+00 0.256D+00 0.687D+00 Coeff: 0.272D-02-0.467D-01 0.101D+00 0.256D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.67D-08 MaxDP=5.58D-06 DE=-4.13D-08 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.84D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.62D-01 8.07D-01 E= -1479.00530750455 Delta-E= -0.000000003335 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00530750455 IErMin= 6 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.598D-02-0.949D-02 0.351D-01 0.223D+00 0.756D+00 Coeff: 0.664D-03-0.598D-02-0.949D-02 0.351D-01 0.223D+00 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.19D-06 DE=-3.33D-09 OVMax= 4.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.71D-01 8.49D-01 CP: 9.93D-01 E= -1479.00530750474 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00530750474 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.384D-02-0.184D-01-0.186D-01 0.953D-02 0.334D+00 Coeff-Com: 0.690D+00 Coeff: -0.688D-04 0.384D-02-0.184D-01-0.186D-01 0.953D-02 0.334D+00 Coeff: 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=3.39D-07 DE=-1.86D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00530750 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0036 KE= 1.473733187338D+03 PE=-7.580689425409D+03 EE= 2.577347326819D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 13:08:57 2018, MaxMem= 3087007744 cpu: 10174.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 13:08:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.56084584D+02 Leave Link 801 at Sun Mar 4 13:08:57 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 13:08:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 13:08:58 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 13:08:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 13:08:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44720 LenP2D= 96670. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 13:09:20 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 13:09:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 13:14:06 2018, MaxMem= 3087007744 cpu: 3420.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.62230038D-01-1.50544464D-01 1.50298743D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000013583 -0.000031417 -0.000100473 2 6 -0.000025648 0.000018194 -0.000019906 3 6 -0.000125340 0.000203242 -0.000017792 4 6 0.000041136 -0.000144884 -0.000087692 5 6 -0.000145024 0.000213859 0.000016688 6 6 0.000030943 -0.000142256 -0.000057033 7 6 -0.000073612 0.000042677 -0.000056276 8 8 -0.000009404 -0.000011050 -0.000068766 9 14 0.000000808 0.000024212 0.000002489 10 1 0.000000482 -0.000002098 -0.000006234 11 6 0.000002825 -0.000036493 0.000010631 12 6 0.000003627 -0.000032625 -0.000015695 13 6 0.000040503 -0.000007961 0.000024513 14 6 0.000001352 0.000045584 0.000001676 15 6 0.000097288 -0.000066869 0.000055178 16 6 0.000019895 0.000043001 0.000011341 17 6 0.000117587 -0.000070896 0.000065942 18 6 0.000077392 -0.000017316 0.000042267 19 1 -0.000003044 0.000007707 -0.000001556 20 1 0.000010569 -0.000008383 0.000005749 21 1 -0.000000974 0.000006659 -0.000000552 22 1 0.000012783 -0.000009759 0.000007210 23 1 0.000007142 -0.000001824 0.000004305 24 1 0.000002561 -0.000006679 -0.000001766 25 1 0.000000159 -0.000000774 -0.000003191 26 6 0.000011120 -0.000063768 0.000072236 27 6 -0.000005975 -0.000034680 0.000061776 28 1 -0.000007312 0.000003813 -0.000003189 29 1 -0.000030606 0.000021778 0.000008415 30 1 0.000023704 -0.000018188 -0.000004304 31 1 -0.000000725 -0.000004028 0.000010081 32 1 0.000003741 -0.000009372 0.000007068 33 1 -0.000003532 0.000001332 0.000004603 34 1 -0.000002415 -0.000000389 0.000001185 35 1 0.000003510 -0.000004539 0.000000186 36 1 -0.000036692 0.000024867 -0.000003352 37 1 0.000022149 -0.000017074 -0.000014610 38 1 -0.000000460 -0.000004502 0.000007865 39 8 -0.000007522 0.000031671 0.000021441 40 1 0.000001193 0.000002757 0.000005359 41 8 -0.000035810 0.000049539 0.000014492 42 1 -0.000004791 0.000006932 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213859 RMS 0.000048166 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 13:14:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 300 Point Number: 219 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437768 -0.277115 -1.215790 2 6 1.593412 -0.420292 0.616253 3 6 2.758200 -0.035337 1.283726 4 6 0.553078 -0.955401 1.380896 5 6 2.874617 -0.165107 2.660524 6 6 0.670953 -1.090932 2.756575 7 6 1.830533 -0.693156 3.403897 8 8 -0.333778 -0.526251 -1.172416 9 14 -1.664574 0.360933 -1.320215 10 1 1.120730 1.006297 -1.690921 11 6 1.524735 -1.914363 -2.086777 12 6 3.254074 -0.007207 -1.669920 13 6 -2.359840 0.956710 0.298329 14 6 -3.497562 0.385390 0.872752 15 6 -1.712645 1.980599 0.996941 16 6 -3.973677 0.821770 2.102708 17 6 -2.183017 2.420669 2.225658 18 6 -3.316715 1.839972 2.779694 19 1 -4.017843 -0.405621 0.345527 20 1 -0.823895 2.440137 0.575376 21 1 -4.858963 0.369656 2.532588 22 1 -1.666956 3.213883 2.751967 23 1 -3.687074 2.182040 3.738139 24 1 3.201152 0.348479 -2.707399 25 1 3.767877 0.775878 -1.114630 26 6 2.965359 -2.273228 -2.453092 27 6 3.915825 -1.371694 -1.650669 28 1 1.920093 -0.793423 4.478146 29 1 3.597302 0.372023 0.742444 30 1 -0.359573 -1.264735 0.896689 31 1 3.165274 -3.330317 -2.277256 32 1 3.128392 -2.086424 -3.516598 33 1 4.003645 -1.737913 -0.623277 34 1 1.071599 -2.621018 -1.390403 35 1 0.859346 -1.864727 -2.946885 36 1 3.788221 0.148834 3.148941 37 1 -0.155016 -1.504159 3.321392 38 1 4.916813 -1.377037 -2.084590 39 8 -1.248049 1.653200 -2.252722 40 1 -1.919224 2.324136 -2.396601 41 8 -2.873915 -0.518187 -1.996385 42 1 -2.626932 -1.149547 -2.675637 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 24.36251 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. Point Number220 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 13:14:06 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437613 -0.277464 -1.216944 2 6 0 1.592531 -0.419705 0.615146 3 6 0 2.754863 -0.029280 1.283631 4 6 0 0.554006 -0.959824 1.378699 5 6 0 2.870625 -0.158610 2.660537 6 6 0 0.671390 -1.095231 2.754427 7 6 0 1.828473 -0.691944 3.402829 8 8 0 -0.333978 -0.526498 -1.173930 9 14 0 -1.664566 0.361238 -1.320179 10 1 0 1.120805 1.005593 -1.693201 11 6 0 1.524811 -1.915421 -2.086429 12 6 0 3.254170 -0.008162 -1.670366 13 6 0 -2.358671 0.956462 0.299053 14 6 0 -3.497496 0.386705 0.872827 15 6 0 -1.709804 1.978670 0.998580 16 6 0 -3.973079 0.822976 2.103027 17 6 0 -2.179596 2.418577 2.227576 18 6 0 -3.314433 1.839466 2.780943 19 1 0 -4.019058 -0.402989 0.344896 20 1 0 -0.820225 2.437058 0.577508 21 1 0 -4.859242 0.372082 2.532381 22 1 0 -1.662216 3.210448 2.754615 23 1 0 -3.684364 2.181429 3.739592 24 1 0 3.201944 0.346212 -2.708336 25 1 0 3.767867 0.775488 -1.115800 26 6 0 2.965703 -2.275102 -2.450966 27 6 0 3.915652 -1.372724 -1.648861 28 1 0 1.917556 -0.791995 4.477137 29 1 0 3.592464 0.382158 0.743092 30 1 0 -0.356849 -1.273099 0.893554 31 1 0 3.165195 -3.332003 -2.273534 32 1 0 3.129770 -2.089759 -3.514574 33 1 0 4.002515 -1.737556 -0.620884 34 1 0 1.070721 -2.621296 -1.389889 35 1 0 0.860270 -1.866291 -2.947224 36 1 0 3.782193 0.159820 3.149848 37 1 0 -0.153039 -1.512567 3.318465 38 1 0 4.917015 -1.378797 -2.081898 39 8 0 -1.248193 1.653897 -2.252237 40 1 0 -1.919049 2.325442 -2.394753 41 8 0 -2.874697 -0.517045 -1.996037 42 1 0 -2.628496 -1.147604 -2.676315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844122 0.000000 3 C 2.837185 1.396538 0.000000 4 C 2.825551 1.397596 2.391384 0.000000 5 C 4.135517 2.425967 1.387803 2.766184 0.000000 6 C 4.126455 2.425151 2.764119 1.387351 2.392218 7 C 4.654768 2.810864 2.405893 2.406892 1.386190 8 O 1.789526 2.631280 3.978413 2.737188 5.010784 9 Si 3.168929 3.868338 5.144287 3.735132 6.056756 10 H 1.404786 2.753628 3.550019 3.690623 4.834488 11 C 1.856479 3.088731 4.053130 3.723270 5.237489 12 C 1.891559 2.855517 2.995973 4.182504 4.350456 13 C 4.269963 4.195920 5.299935 3.649860 5.845128 14 C 5.400330 5.159948 6.279633 4.299269 6.636733 15 C 4.461492 4.099346 4.903709 3.728816 5.320751 16 C 6.442729 5.893561 6.831029 4.919098 6.936181 17 C 5.676050 4.988458 5.588552 4.427952 5.686305 18 C 6.560978 5.820036 6.524608 4.976659 6.500903 19 H 5.677179 5.618118 6.848860 4.721412 7.272527 20 H 3.960621 3.739506 4.400305 3.750897 4.969796 21 H 7.357291 6.777027 7.726258 5.692821 7.749122 22 H 6.127622 5.324351 5.671880 4.918938 5.648544 23 H 7.539764 6.661357 7.237584 5.779712 7.043296 24 H 2.392924 3.771256 4.034436 5.041939 5.402722 25 H 2.559106 3.026012 2.726004 4.422977 3.992280 26 C 2.801505 3.837857 4.362956 4.713021 5.533177 27 C 2.743506 3.380956 3.428087 4.542825 4.597506 28 H 5.737390 3.893483 3.388406 3.389359 2.146987 29 H 2.986674 2.158492 1.078443 3.381884 2.118980 30 H 2.943736 2.146130 3.373721 1.078501 3.844593 31 H 3.664851 4.393088 4.871321 5.077829 5.873862 32 H 3.380372 4.712406 5.235351 5.644062 6.475221 33 H 3.010960 3.012063 2.846404 4.061454 3.813393 34 H 2.378669 3.023153 4.086880 3.269948 5.070545 35 H 2.419002 3.913988 4.986404 4.430473 6.197151 36 H 4.975655 3.399291 2.138675 3.848605 1.082488 37 H 4.962418 3.398425 3.846633 2.137319 3.377664 38 H 3.750643 4.387038 4.221715 5.584542 5.307283 39 O 3.466344 4.537778 5.599992 4.823190 6.662221 40 H 4.407894 5.378338 6.396927 5.581032 7.393744 41 O 4.388668 5.175314 6.533459 4.831242 7.404112 42 H 4.406829 5.401909 6.775867 5.158170 7.726605 6 7 8 9 10 6 C 0.000000 7 C 1.386328 0.000000 8 O 4.094656 5.064611 0.000000 9 Si 4.917358 5.968025 1.606216 0.000000 10 H 4.939316 5.417744 2.175624 2.883164 0.000000 11 C 4.983466 5.632146 2.493364 3.992799 2.974925 12 C 5.237487 5.313895 3.659225 4.945003 2.362089 13 C 4.406765 5.466520 2.910022 1.859566 4.009769 14 C 4.807927 5.994192 3.876983 2.858243 5.319420 15 C 4.266374 5.043014 3.590064 2.827503 4.025532 16 C 5.067044 6.135346 5.079624 4.154608 6.355498 17 C 4.555495 5.207799 4.863127 4.133336 5.316170 18 C 4.949741 5.765783 5.488343 4.661161 6.354892 19 H 5.318397 6.605155 3.987719 2.983312 5.705799 20 H 4.409190 4.978824 3.476584 2.936522 3.312523 21 H 5.726274 6.827545 5.917956 5.004827 7.349684 22 H 4.897406 5.275770 5.582333 4.972117 5.691192 23 H 5.538921 6.225837 6.534573 5.744037 7.347617 24 H 6.190576 6.349057 3.952058 5.060645 2.407576 25 H 5.297774 5.131531 4.303914 5.452037 2.719058 26 C 5.809655 6.169814 3.946686 5.446867 3.839377 27 C 5.476420 5.508116 4.359015 5.852648 3.670085 28 H 2.147698 1.082628 6.088879 6.911615 6.476049 29 H 3.841981 3.367426 4.462911 5.647468 3.526087 30 H 2.133486 3.377844 2.198278 3.046605 3.750627 31 H 6.041738 6.401393 4.617813 6.154308 4.830223 32 H 6.806842 7.176192 4.463178 5.814501 4.115161 33 H 4.785572 4.691485 4.536264 6.083565 4.120556 34 H 4.434377 5.221756 2.531402 4.047489 3.639894 35 H 5.756652 6.529907 2.523063 3.739514 3.144547 36 H 3.377663 2.146281 6.009072 7.049035 5.590478 37 H 1.082586 2.146376 4.602900 5.226173 5.751575 38 H 6.441722 6.331910 5.396642 6.850194 4.499735 39 O 6.025712 6.851906 2.598588 1.647139 2.518923 40 H 6.702644 7.533956 3.483736 2.253346 3.387461 41 O 5.956169 7.162273 2.670432 1.640909 4.286511 42 H 6.354916 7.551701 2.812072 2.246079 4.433963 11 12 13 14 15 11 C 0.000000 12 C 2.607954 0.000000 13 C 5.386991 6.026035 0.000000 14 C 6.267420 7.225562 1.396697 0.000000 15 C 5.928234 5.975936 1.398312 2.397083 0.000000 16 C 7.434861 8.195268 2.424552 1.389209 2.770893 17 C 7.149602 7.113988 2.426737 2.775015 1.387319 18 C 7.823604 8.147050 2.802313 2.405188 2.402297 19 H 6.239654 7.557580 2.146414 1.083677 3.381162 20 H 5.616034 5.256685 2.153258 3.385106 1.085712 21 H 8.205012 9.145224 3.403250 2.146785 3.853911 22 H 7.737402 7.356002 3.405186 3.857836 2.145507 23 H 8.823957 9.066709 3.885269 3.387373 3.384250 24 H 2.883492 1.098038 6.351159 7.596635 6.366428 25 H 3.635163 1.088823 6.290392 7.542631 5.993590 26 C 1.529191 2.414863 6.808418 7.739881 7.200993 27 C 2.490402 1.516591 6.970409 8.025538 7.063040 28 H 6.670587 6.339773 6.228932 6.610837 5.738874 29 H 4.190495 2.468111 5.995248 7.091148 5.543299 30 H 3.582391 4.605780 3.054778 3.552329 3.523566 31 H 2.175447 3.379296 7.451324 8.253473 7.916791 32 H 2.155431 2.783815 7.344808 8.324831 7.768021 33 H 2.884177 2.156904 6.969125 7.936865 7.004540 34 H 1.090699 3.416809 5.235800 5.919169 5.881818 35 H 1.088576 3.288429 5.372879 6.217629 6.079340 36 H 6.068031 4.851957 6.817029 7.630869 6.172373 37 H 5.673655 6.225813 4.480822 4.557825 4.471478 38 H 3.434390 2.193867 8.003622 9.091281 8.042180 39 O 4.522951 4.834490 2.868564 4.053538 3.299451 40 H 5.471760 5.721245 3.053517 4.114277 3.417418 41 O 4.617283 6.158574 2.775778 3.071648 4.068575 42 H 4.264677 6.075855 3.654136 3.963039 4.911460 16 17 18 19 20 16 C 0.000000 17 C 2.403755 0.000000 18 C 1.388033 1.389043 0.000000 19 H 2.143858 3.858671 3.385177 0.000000 20 H 3.856547 2.137979 3.381318 4.283983 0.000000 21 H 1.083021 3.385492 2.145095 2.468144 4.939566 22 H 3.385953 1.082825 2.147115 4.941495 2.459040 23 H 2.146415 2.146336 1.082957 4.279626 4.274039 24 H 8.652021 7.590711 8.650153 7.875684 5.598772 25 H 8.383635 7.017850 8.153259 8.009909 5.165142 26 C 8.859099 8.390082 9.151101 7.752969 6.760870 27 C 9.007210 8.157988 9.067273 8.238633 6.472997 28 H 6.553175 5.670533 6.097160 7.243627 5.755808 29 H 7.699427 6.298203 7.347231 7.662264 4.870509 30 H 4.351261 4.327874 4.690160 3.803932 3.752315 31 H 9.347357 9.049638 9.709655 8.188333 7.569285 32 H 9.512725 9.027001 9.828535 8.297376 7.269090 33 H 8.808298 7.975315 8.826394 8.188983 6.490175 34 H 7.035864 7.003637 7.518232 5.816891 5.747458 35 H 7.489890 7.374241 7.998292 6.065241 5.810905 36 H 7.853652 6.441699 7.302013 8.309274 5.743256 37 H 4.639478 4.555312 4.638908 5.001938 4.853609 38 H 10.069517 9.129813 10.087674 9.311011 7.385737 39 O 5.204206 4.639070 5.443959 4.318978 2.967147 40 H 5.167830 4.630603 5.382481 4.400005 3.170838 41 O 4.450216 5.190371 5.344721 2.608167 4.423880 42 H 5.341648 6.080074 6.258974 3.408201 5.167883 21 22 23 24 25 21 H 0.000000 22 H 4.280968 0.000000 23 H 2.472132 2.473487 0.000000 24 H 9.615014 7.855427 9.610672 0.000000 25 H 9.375445 7.098940 9.004846 1.743765 0.000000 26 C 9.647336 8.866057 10.119638 2.644491 3.425235 27 C 9.875520 8.456280 9.971342 2.141636 2.218289 28 H 7.145778 5.639272 6.384883 7.387569 6.096031 29 H 8.639039 6.297389 8.072708 3.473636 1.908128 30 H 5.065957 5.026900 5.577280 5.316087 5.024688 31 H 10.060251 9.559804 10.652327 3.704006 4.309877 32 H 10.317492 9.505686 10.830438 2.566941 3.790900 33 H 9.639730 8.244144 9.667487 3.056216 2.572040 34 H 7.714206 7.658661 8.484608 3.884136 4.346016 35 H 8.230991 8.040348 9.041640 3.230429 4.334424 36 H 8.666067 6.253330 7.757846 5.889800 4.309872 37 H 5.130125 4.990232 5.127691 7.143759 6.345976 38 H 10.951363 9.366926 10.979466 2.511881 2.625800 39 O 6.129869 5.259547 6.489625 4.660664 5.217658 40 H 6.061105 5.231175 6.384925 5.499114 6.031509 41 O 5.023498 6.158978 6.390208 6.178847 6.824157 42 H 5.866531 7.030030 7.304874 6.018848 6.859077 26 27 28 29 30 26 C 0.000000 27 C 1.536249 0.000000 28 H 7.162181 6.469736 0.000000 29 H 4.201888 2.984208 4.257587 0.000000 30 H 4.819665 4.972731 4.271585 4.284809 0.000000 31 H 1.090101 2.189104 7.319822 4.803913 5.164719 32 H 1.092030 2.147704 8.186641 4.944914 5.679352 33 H 2.170976 1.094251 5.588466 2.553773 4.638243 34 H 2.199248 3.117632 6.203665 4.464250 3.011595 35 H 2.201419 3.356294 7.575823 5.112616 4.072448 36 H 6.161543 5.039256 2.478814 2.424439 4.927046 37 H 6.602602 6.422471 2.479739 4.924563 2.445215 38 H 2.178806 1.091003 7.236161 3.582731 6.056247 39 O 5.764846 6.015795 7.828718 5.832776 4.388372 40 H 6.710362 6.948131 8.465271 6.633189 5.118880 41 O 6.116208 6.852850 8.058738 7.080647 3.906522 42 H 5.711137 6.628137 8.483214 7.261739 4.233213 31 32 33 34 35 31 H 0.000000 32 H 1.756304 0.000000 33 H 2.444303 3.042889 0.000000 34 H 2.381754 3.006077 3.157179 0.000000 35 H 2.813334 2.349990 3.911795 1.743449 0.000000 36 H 6.479705 7.064048 4.226937 5.974604 7.058119 37 H 6.752146 7.602658 5.730421 4.989536 6.356947 38 H 2.630706 2.398390 1.760562 4.100812 4.176556 39 O 6.658652 5.897035 6.460124 4.939462 4.161773 40 H 7.607293 6.799896 7.397262 5.866744 5.059690 41 O 6.669429 6.390072 7.118760 4.512384 4.083528 42 H 6.204892 5.894740 6.967291 4.184598 3.572309 36 37 38 39 40 36 H 0.000000 37 H 4.279178 0.000000 38 H 5.570128 7.408594 0.000000 39 O 7.531240 6.500661 6.872848 0.000000 40 H 8.242371 7.105629 7.781455 0.959860 0.000000 41 O 8.441117 6.053298 7.839692 2.724729 3.025223 42 H 8.760734 6.496035 7.572418 3.151744 3.555930 41 42 41 O 0.000000 42 H 0.959687 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3802435 0.2126339 0.1567719 Leave Link 202 at Sun Mar 4 13:14:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.7529990130 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032251221 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.7497738910 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3506 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.50% GePol: Cavity surface area = 389.952 Ang**2 GePol: Cavity volume = 490.051 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152430753 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.7345308156 Hartrees. Leave Link 301 at Sun Mar 4 13:14:07 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44724 LenP2D= 96675. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 13:14:10 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 13:14:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000006 -0.000022 0.000050 Rot= 1.000000 0.000023 -0.000021 0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46194698537 Leave Link 401 at Sun Mar 4 13:14:19 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1164. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1981 1734. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 6.13D-15 for 1328 1267. E= -1479.00527463010 DIIS: error= 2.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00527463010 IErMin= 1 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.16D-04 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 E= -1479.00532294751 Delta-E= -0.000048317415 Rises=F Damp=F DIIS: error= 4.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00532294751 IErMin= 2 ErrMin= 4.94D-05 ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.03D-04 DE=-4.83D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.10D+00 E= -1479.00532608538 Delta-E= -0.000003137868 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00532608538 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01-0.277D-01 0.104D+01 Coeff: -0.129D-01-0.277D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=3.21D-05 DE=-3.14D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.82D-07 CP: 1.00D+00 1.12D+00 1.09D+00 E= -1479.00532622926 Delta-E= -0.000000143878 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00532622926 IErMin= 4 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.111D+00 0.512D+00 0.596D+00 Coeff: 0.273D-02-0.111D+00 0.512D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=1.83D-05 DE=-1.44D-07 OVMax= 5.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.20D-01 E= -1479.00532627109 Delta-E= -0.000000041827 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00532627109 IErMin= 5 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.469D-01 0.101D+00 0.256D+00 0.686D+00 Coeff: 0.273D-02-0.469D-01 0.101D+00 0.256D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.71D-08 MaxDP=5.61D-06 DE=-4.18D-08 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.60D-01 8.07D-01 E= -1479.00532627462 Delta-E= -0.000000003534 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00532627462 IErMin= 6 ErrMin= 4.67D-07 ErrMax= 4.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.618D-02-0.905D-02 0.358D-01 0.225D+00 0.754D+00 Coeff: 0.676D-03-0.618D-02-0.905D-02 0.358D-01 0.225D+00 0.754D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.22D-06 DE=-3.53D-09 OVMax= 4.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.69D-01 8.47D-01 CP: 9.93D-01 E= -1479.00532627475 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00532627475 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-04 0.382D-02-0.184D-01-0.185D-01 0.986D-02 0.332D+00 Coeff-Com: 0.691D+00 Coeff: -0.667D-04 0.382D-02-0.184D-01-0.185D-01 0.986D-02 0.332D+00 Coeff: 0.691D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=3.43D-07 DE=-1.25D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00532627 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0036 KE= 1.473733245512D+03 PE=-7.580952682269D+03 EE= 2.577479579667D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 13:28:34 2018, MaxMem= 3087007744 cpu: 10202.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 13:28:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55801111D+02 Leave Link 801 at Sun Mar 4 13:28:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 13:28:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 13:28:35 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 13:28:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 13:28:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44724 LenP2D= 96675. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 13:28:57 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 13:28:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 13:33:43 2018, MaxMem= 3087007744 cpu: 3424.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.62583328D-01-1.50467366D-01 1.50931998D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000012794 -0.000031168 -0.000101285 2 6 -0.000025401 0.000018748 -0.000020592 3 6 -0.000127637 0.000206257 -0.000017893 4 6 0.000042769 -0.000147142 -0.000088301 5 6 -0.000147771 0.000217416 0.000016697 6 6 0.000031932 -0.000144656 -0.000058193 7 6 -0.000074863 0.000043057 -0.000056358 8 8 -0.000009029 -0.000010508 -0.000069289 9 14 0.000001893 0.000025397 0.000002598 10 1 0.000000540 -0.000002131 -0.000006267 11 6 0.000002873 -0.000036660 0.000011072 12 6 0.000004048 -0.000033095 -0.000015495 13 6 0.000040815 -0.000008557 0.000024713 14 6 0.000003140 0.000043165 0.000002574 15 6 0.000096177 -0.000066095 0.000055093 16 6 0.000021126 0.000040210 0.000012168 17 6 0.000116038 -0.000070775 0.000065663 18 6 0.000077215 -0.000018637 0.000042721 19 1 -0.000002894 0.000007355 -0.000001524 20 1 0.000010390 -0.000008254 0.000005705 21 1 -0.000000783 0.000006304 -0.000000448 22 1 0.000012601 -0.000009529 0.000007196 23 1 0.000007124 -0.000001933 0.000004329 24 1 0.000002607 -0.000006680 -0.000001816 25 1 0.000000329 -0.000000955 -0.000002960 26 6 0.000011068 -0.000064001 0.000072454 27 6 -0.000005907 -0.000035304 0.000062069 28 1 -0.000007416 0.000003846 -0.000003224 29 1 -0.000031590 0.000022702 0.000008889 30 1 0.000023258 -0.000018481 -0.000004591 31 1 -0.000000726 -0.000004108 0.000010061 32 1 0.000003706 -0.000009350 0.000007003 33 1 -0.000003507 0.000001227 0.000004599 34 1 -0.000002362 -0.000000417 0.000001205 35 1 0.000003445 -0.000004595 0.000000173 36 1 -0.000037256 0.000025214 -0.000003263 37 1 0.000022388 -0.000017409 -0.000014736 38 1 -0.000000447 -0.000004584 0.000007904 39 8 -0.000006491 0.000033160 0.000022766 40 1 0.000001276 0.000002788 0.000005394 41 8 -0.000035140 0.000051123 0.000013568 42 1 -0.000004746 0.000007057 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217416 RMS 0.000048660 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 13:33:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 300 Point Number: 220 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437613 -0.277464 -1.216944 2 6 1.592531 -0.419705 0.615146 3 6 2.754863 -0.029280 1.283631 4 6 0.554006 -0.959824 1.378699 5 6 2.870625 -0.158610 2.660537 6 6 0.671390 -1.095231 2.754427 7 6 1.828473 -0.691944 3.402829 8 8 -0.333978 -0.526498 -1.173930 9 14 -1.664566 0.361238 -1.320179 10 1 1.120805 1.005593 -1.693201 11 6 1.524811 -1.915421 -2.086429 12 6 3.254170 -0.008162 -1.670366 13 6 -2.358671 0.956462 0.299053 14 6 -3.497496 0.386705 0.872827 15 6 -1.709804 1.978670 0.998580 16 6 -3.973079 0.822976 2.103027 17 6 -2.179596 2.418577 2.227576 18 6 -3.314433 1.839466 2.780943 19 1 -4.019058 -0.402989 0.344896 20 1 -0.820225 2.437058 0.577508 21 1 -4.859242 0.372082 2.532381 22 1 -1.662216 3.210448 2.754615 23 1 -3.684364 2.181429 3.739592 24 1 3.201944 0.346212 -2.708336 25 1 3.767867 0.775488 -1.115800 26 6 2.965703 -2.275102 -2.450966 27 6 3.915652 -1.372724 -1.648861 28 1 1.917556 -0.791995 4.477137 29 1 3.592464 0.382158 0.743092 30 1 -0.356849 -1.273099 0.893554 31 1 3.165195 -3.332003 -2.273534 32 1 3.129770 -2.089759 -3.514574 33 1 4.002515 -1.737556 -0.620884 34 1 1.070721 -2.621296 -1.389889 35 1 0.860270 -1.866291 -2.947224 36 1 3.782193 0.159820 3.149848 37 1 -0.153039 -1.512567 3.318465 38 1 4.917015 -1.378797 -2.081898 39 8 -1.248193 1.653897 -2.252237 40 1 -1.919049 2.325442 -2.394753 41 8 -2.874697 -0.517045 -1.996037 42 1 -2.628496 -1.147604 -2.676315 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 24.47400 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. Point Number221 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 13:33:43 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437469 -0.277806 -1.218094 2 6 0 1.591650 -0.419110 0.614042 3 6 0 2.751479 -0.023189 1.283544 4 6 0 0.554968 -0.964260 1.376495 5 6 0 2.866580 -0.152087 2.660558 6 6 0 0.671858 -1.099549 2.752272 7 6 0 1.826401 -0.690734 3.401761 8 8 0 -0.334167 -0.526731 -1.175439 9 14 0 -1.664545 0.361555 -1.320142 10 1 0 1.120901 1.004895 -1.695484 11 6 0 1.524889 -1.916473 -2.086075 12 6 0 3.254283 -0.009121 -1.670799 13 6 0 -2.357502 0.956200 0.299779 14 6 0 -3.497381 0.387940 0.872928 15 6 0 -1.707026 1.976777 1.000195 16 6 0 -3.972448 0.824089 2.103370 17 6 0 -2.176256 2.416512 2.229466 18 6 0 -3.312184 1.838921 2.782189 19 1 0 -4.020178 -0.400474 0.344308 20 1 0 -0.816654 2.434064 0.579599 21 1 0 -4.859452 0.374366 2.532215 22 1 0 -1.657610 3.207082 2.757215 23 1 0 -3.681700 2.180774 3.741038 24 1 0 3.202762 0.343960 -2.709250 25 1 0 3.767889 0.775071 -1.116941 26 6 0 2.966039 -2.276962 -2.448861 27 6 0 3.915481 -1.373763 -1.647065 28 1 0 1.915003 -0.790577 4.476126 29 1 0 3.587539 0.392378 0.743762 30 1 0 -0.354067 -1.281479 0.890407 31 1 0 3.165107 -3.333678 -2.269862 32 1 0 3.131127 -2.093056 -3.512564 33 1 0 4.001388 -1.737223 -0.618512 34 1 0 1.069864 -2.621563 -1.389355 35 1 0 0.861177 -1.867861 -2.947542 36 1 0 3.776073 0.170855 3.150770 37 1 0 -0.151002 -1.521011 3.315525 38 1 0 4.917218 -1.380565 -2.079220 39 8 0 -1.248315 1.654619 -2.251730 40 1 0 -1.918859 2.326755 -2.392911 41 8 0 -2.875457 -0.515884 -1.995712 42 1 0 -2.630028 -1.145636 -2.677015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.844034 0.000000 3 C 2.837189 1.396492 0.000000 4 C 2.825229 1.397581 2.391425 0.000000 5 C 4.135469 2.425897 1.387815 2.766223 0.000000 6 C 4.126164 2.425086 2.764152 1.387346 2.392258 7 C 4.654550 2.810741 2.405874 2.406877 1.386180 8 O 1.789547 2.631082 3.977607 2.737583 5.009991 9 Si 3.168862 3.866951 5.140863 3.735757 6.053172 10 H 1.404791 2.753780 3.548288 3.692547 4.833333 11 C 1.856412 3.088233 4.055044 3.719792 5.238676 12 C 1.891546 2.855335 2.996858 4.181459 4.351024 13 C 4.269487 4.193572 5.294212 3.651023 5.838888 14 C 5.400772 5.159127 6.275818 4.301577 6.632289 15 C 4.460022 4.095199 4.894733 3.729331 5.311001 16 C 6.443097 5.892608 6.826506 4.921792 6.930778 17 C 5.674860 4.984723 5.579380 4.429081 5.675714 18 C 6.560640 5.817831 6.517775 4.978822 6.492767 19 H 5.678209 5.618338 6.846886 4.723899 7.270085 20 H 3.958157 3.733861 4.389214 3.750332 4.958304 21 H 7.358082 6.776851 7.722920 5.695924 7.745011 22 H 6.125932 5.319789 5.660956 4.919551 5.635747 23 H 7.539462 6.659258 7.230665 5.782011 7.034887 24 H 2.392988 3.771236 4.034954 5.041384 5.403139 25 H 2.559226 3.026283 2.726287 4.423275 3.992679 26 C 2.801418 3.836917 4.365362 4.708482 5.534542 27 C 2.743297 3.379963 3.430367 4.539014 4.598728 28 H 5.737170 3.893359 3.388386 3.389333 2.146964 29 H 2.986775 2.158452 1.078451 3.381908 2.119040 30 H 2.943254 2.146130 3.373762 1.078543 3.844675 31 H 3.664602 4.391739 4.874128 5.071774 5.875431 32 H 3.380563 4.711790 5.237475 5.640361 6.476480 33 H 3.010494 3.010556 2.849211 4.056517 3.814807 34 H 2.378584 3.022690 4.089470 3.265225 5.072307 35 H 2.418962 3.913738 4.987799 4.428042 6.198089 36 H 4.975674 3.399228 2.138686 3.848643 1.082486 37 H 4.962107 3.398387 3.846663 2.137336 3.377682 38 H 3.750502 4.386052 4.223870 5.580726 5.308462 39 O 3.466426 4.536342 5.595672 4.824352 6.657861 40 H 4.407820 5.376357 6.391449 5.582027 7.388006 41 O 4.388929 5.174478 6.531361 4.831215 7.401634 42 H 4.407506 5.401987 6.775436 5.158298 7.725899 6 7 8 9 10 6 C 0.000000 7 C 1.386339 0.000000 8 O 4.094767 5.064159 0.000000 9 Si 4.917129 5.965768 1.606206 0.000000 10 H 4.940937 5.418006 2.175671 2.883310 0.000000 11 C 4.980425 5.631136 2.493337 3.993564 2.974922 12 C 5.236555 5.313597 3.659272 4.945223 2.362236 13 C 4.406569 5.462575 2.910195 1.859553 4.010328 14 C 4.809066 5.991760 3.877932 2.858241 5.320329 15 C 4.265283 5.036689 3.589662 2.827492 4.025967 16 C 5.068633 6.132468 5.080590 4.154611 6.356586 17 C 4.554971 5.201011 4.863060 4.133330 5.316873 18 C 4.950565 5.760910 5.488872 4.661164 6.355894 19 H 5.319981 6.604146 3.989016 2.983302 5.706707 20 H 4.407107 4.971388 3.475523 2.936533 3.312498 21 H 5.728546 6.825773 5.919196 5.004823 7.350893 22 H 4.896276 5.267518 5.581991 4.972114 5.691772 23 H 5.540004 6.220919 6.535159 5.744042 7.348702 24 H 6.190106 6.348969 3.952282 5.061680 2.408049 25 H 5.298153 5.131923 4.304065 5.451938 2.719206 26 C 5.805287 6.168037 3.946679 5.447760 3.839623 27 C 5.472700 5.506489 4.358830 5.852768 3.670155 28 H 2.147684 1.082627 6.088397 6.909219 6.476349 29 H 3.842025 3.367446 4.461824 5.643141 3.522698 30 H 2.133579 3.377916 2.199492 3.050155 3.753648 31 H 6.035682 6.398796 4.617535 6.154856 4.830311 32 H 6.803178 7.174727 4.463607 5.816382 4.115835 33 H 4.780646 4.689169 4.535691 6.082758 4.120229 34 H 4.430350 5.220655 2.530886 4.047317 3.639714 35 H 5.754478 6.529236 2.523455 3.741390 3.144492 36 H 3.377703 2.146288 6.008060 7.044554 5.588536 37 H 1.082582 2.146373 4.603358 5.227264 5.753968 38 H 6.437807 6.330100 5.396563 6.850605 4.499967 39 O 6.025989 6.849563 2.598530 1.647154 2.518875 40 H 6.702558 7.530633 3.483657 2.253335 3.387308 41 O 5.955456 7.160360 2.670416 1.640915 4.286465 42 H 6.354662 7.551040 2.812250 2.246083 4.433695 11 12 13 14 15 11 C 0.000000 12 C 2.607921 0.000000 13 C 5.386791 6.025542 0.000000 14 C 6.268112 7.225869 1.396690 0.000000 15 C 5.926866 5.974328 1.398313 2.397076 0.000000 16 C 7.435244 8.195380 2.424550 1.389209 2.770888 17 C 7.148226 7.112421 2.426738 2.775009 1.387318 18 C 7.823060 8.146340 2.802316 2.405187 2.402298 19 H 6.241217 7.558545 2.146401 1.083675 3.381151 20 H 5.613895 5.254139 2.153275 3.385109 1.085714 21 H 8.205874 9.145769 3.403242 2.146778 3.853907 22 H 7.735411 7.353773 3.405189 3.857831 2.145510 23 H 8.823336 9.065952 3.885273 3.387371 3.384253 24 H 2.883255 1.098043 6.351821 7.597753 6.366481 25 H 3.635200 1.088810 6.289700 7.542785 5.991749 26 C 1.529209 2.414864 6.807970 7.740271 7.199154 27 C 2.490420 1.516572 6.969164 8.025241 7.060218 28 H 6.669507 6.339483 6.224742 6.608014 5.732315 29 H 4.194437 2.470298 5.988199 7.086099 5.532494 30 H 3.576751 4.604223 3.061013 3.559170 3.529700 31 H 2.175445 3.379276 7.450189 8.253261 7.914031 32 H 2.155470 2.783891 7.345541 8.326164 7.767642 33 H 2.884253 2.156805 6.966582 7.935506 6.999999 34 H 1.090697 3.416980 5.234539 5.919017 5.879268 35 H 1.088578 3.288152 5.374040 6.219458 6.079600 36 H 6.070364 4.853060 6.809233 7.624882 6.160413 37 H 5.669417 6.224566 4.483296 4.561648 4.473978 38 H 3.434405 2.193859 8.002603 9.091110 8.039599 39 O 4.524467 4.835174 2.868498 4.052933 3.299881 40 H 5.473439 5.721815 3.053098 4.112960 3.417679 41 O 4.618751 6.159228 2.775713 3.071284 4.068667 42 H 4.266935 6.076944 3.654215 3.963112 4.911545 16 17 18 19 20 16 C 0.000000 17 C 2.403751 0.000000 18 C 1.388031 1.389044 0.000000 19 H 2.143859 3.858663 3.385175 0.000000 20 H 3.856544 2.137963 3.381311 4.283986 0.000000 21 H 1.083021 3.385492 2.145099 2.468136 4.939563 22 H 3.385948 1.082827 2.147115 4.941489 2.459019 23 H 2.146412 2.146341 1.082957 4.279624 4.274031 24 H 8.653061 7.590798 8.650741 7.877135 5.598282 25 H 8.383653 7.016099 8.152449 8.010690 5.162223 26 C 8.859003 8.388006 9.149889 7.754369 6.758262 27 C 9.006428 8.154933 9.065250 8.239389 6.469210 28 H 6.549748 5.663153 6.091565 7.242270 5.748320 29 H 7.693394 6.286952 7.338518 7.659343 4.857195 30 H 4.358598 4.334581 4.697467 3.809824 3.757106 31 H 9.346490 9.046480 9.707435 8.189377 7.565758 32 H 9.513634 9.026374 9.828561 8.299485 7.268122 33 H 8.806306 7.970431 8.822806 8.188982 6.484491 34 H 7.035379 7.001097 7.516651 5.817847 5.744136 35 H 7.491478 7.374501 7.999187 6.067712 5.810542 36 H 7.846231 6.428218 7.291206 8.305671 5.729413 37 H 4.644596 4.559086 4.643992 5.005423 4.854997 38 H 10.068800 9.126880 10.085705 9.311880 7.382276 39 O 5.203612 4.639254 5.443699 4.318107 2.968213 40 H 5.166408 4.630409 5.381542 4.398373 3.172096 41 O 4.449875 5.190372 5.344546 2.607566 4.424148 42 H 5.341722 6.080162 6.259060 3.408252 5.167989 21 22 23 24 25 21 H 0.000000 22 H 4.280970 0.000000 23 H 2.472137 2.473491 0.000000 24 H 9.616297 7.855120 9.611238 0.000000 25 H 9.375923 7.096464 9.004018 1.743752 0.000000 26 C 9.647745 8.863188 10.118236 2.644441 3.425183 27 C 9.875312 8.452287 9.969129 2.141676 2.218175 28 H 7.143467 5.630231 6.379056 7.387498 6.096462 29 H 8.634266 6.283958 8.063737 3.474722 1.908192 30 H 5.073051 5.033029 5.584481 5.315131 5.024876 31 H 10.059974 9.555713 10.649829 3.703984 4.309802 32 H 10.318763 9.504399 10.830280 2.567001 3.790862 33 H 9.638484 8.238079 9.663654 3.056192 2.571882 34 H 7.714343 7.655473 8.482967 3.884032 4.346340 35 H 8.232917 8.040123 9.042470 3.229853 4.334185 36 H 8.660041 6.236863 7.746390 5.890542 4.310279 37 H 5.135711 4.993640 5.133234 7.143092 6.346374 38 H 10.951182 9.363011 10.977246 2.512028 2.625586 39 O 6.129069 5.259961 6.489335 4.662535 5.217629 40 H 6.059355 5.231350 6.383905 5.501141 6.031164 41 O 5.023038 6.159054 6.390015 6.180065 6.824430 42 H 5.866585 7.030122 7.304959 6.020080 6.859759 26 27 28 29 30 26 C 0.000000 27 C 1.536257 0.000000 28 H 7.160271 6.468036 0.000000 29 H 4.207670 2.990460 4.257617 0.000000 30 H 4.812983 4.967527 4.271656 4.284806 0.000000 31 H 1.090100 2.189111 7.317000 4.810809 5.155910 32 H 1.092034 2.147716 8.185022 4.949951 5.673746 33 H 2.171046 1.094259 5.586097 2.561692 4.631903 34 H 2.199269 3.117845 6.202470 4.469085 3.003451 35 H 2.201474 3.356210 7.575087 5.115413 4.068233 36 H 6.164725 5.042271 2.478810 2.424521 4.927126 37 H 6.596633 6.417575 2.479699 4.924603 2.445365 38 H 2.178821 1.091000 7.234221 3.588956 6.051029 39 O 5.766886 6.016768 7.826213 5.826809 4.392423 40 H 6.712643 6.949075 8.461674 6.625780 5.123291 41 O 6.117991 6.853783 8.056591 7.078133 3.908097 42 H 5.713836 6.629972 8.482382 7.261222 4.233787 31 32 33 34 35 31 H 0.000000 32 H 1.756305 0.000000 33 H 2.444379 3.042944 0.000000 34 H 2.381689 3.006018 3.157544 0.000000 35 H 2.813532 2.350028 3.911824 1.743435 0.000000 36 H 6.483694 7.066914 4.230723 5.977784 7.059914 37 H 6.743804 7.597527 5.724137 4.983736 6.353804 38 H 2.630759 2.398384 1.760573 4.100991 4.176471 39 O 6.660460 5.900363 6.459982 4.939978 4.164370 40 H 7.609360 6.803728 7.396873 5.867320 5.062709 41 O 6.671096 6.392758 7.118942 4.512993 4.086105 42 H 6.207808 5.898021 6.968721 4.186362 3.575375 36 37 38 39 40 36 H 0.000000 37 H 4.279190 0.000000 38 H 5.573322 7.403368 0.000000 39 O 7.525492 6.502542 6.874293 0.000000 40 H 8.234838 7.107522 7.782967 0.959859 0.000000 41 O 8.438053 6.053278 7.840946 2.724743 3.025466 42 H 8.759815 6.495923 7.574528 3.151417 3.555837 41 42 41 O 0.000000 42 H 0.959686 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3802836 0.2127080 0.1568447 Leave Link 202 at Sun Mar 4 13:33:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2050.8835577451 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032264564 Hartrees. Nuclear repulsion after empirical dispersion term = 2050.8803312887 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3503 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 389.966 Ang**2 GePol: Cavity volume = 490.078 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152431846 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.8650881041 Hartrees. Leave Link 301 at Sun Mar 4 13:33:44 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44728 LenP2D= 96685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 13:33:47 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 13:33:47 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 -0.000022 0.000050 Rot= 1.000000 0.000021 -0.000020 0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46198855220 Leave Link 401 at Sun Mar 4 13:33:56 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 7.41D-15 for 3302 3030. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 6.68D-15 for 2648 2548. E= -1479.00529366364 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00529366364 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=6.20D-04 OVMax= 1.37D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 E= -1479.00534193958 Delta-E= -0.000048275950 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00534193958 IErMin= 2 ErrMin= 4.97D-05 ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.04D-04 DE=-4.83D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.10D+00 E= -1479.00534507673 Delta-E= -0.000003137143 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00534507673 IErMin= 3 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01-0.253D-01 0.104D+01 Coeff: -0.132D-01-0.253D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=3.25D-05 DE=-3.14D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.89D-07 CP: 1.00D+00 1.12D+00 1.08D+00 E= -1479.00534522058 Delta-E= -0.000000143853 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00534522058 IErMin= 4 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.111D+00 0.512D+00 0.596D+00 Coeff: 0.270D-02-0.111D+00 0.512D+00 0.596D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=1.84D-05 DE=-1.44D-07 OVMax= 5.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.18D-01 E= -1479.00534526310 Delta-E= -0.000000042523 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00534526310 IErMin= 5 ErrMin= 2.05D-06 ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.471D-01 0.102D+00 0.256D+00 0.686D+00 Coeff: 0.274D-02-0.471D-01 0.102D+00 0.256D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=5.62D-06 DE=-4.25D-08 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.58D-01 8.07D-01 E= -1479.00534526658 Delta-E= -0.000000003477 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00534526658 IErMin= 6 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.641D-02-0.854D-02 0.364D-01 0.227D+00 0.750D+00 Coeff: 0.689D-03-0.641D-02-0.854D-02 0.364D-01 0.227D+00 0.750D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.24D-06 DE=-3.48D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.67D-01 8.46D-01 CP: 9.92D-01 E= -1479.00534526669 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00534526669 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.380D-02-0.184D-01-0.185D-01 0.103D-01 0.331D+00 Coeff-Com: 0.692D+00 Coeff: -0.643D-04 0.380D-02-0.184D-01-0.185D-01 0.103D-01 0.331D+00 Coeff: 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.88D-09 MaxDP=3.47D-07 DE=-1.11D-10 OVMax= 1.51D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00534527 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0036 KE= 1.473733313806D+03 PE=-7.581215229398D+03 EE= 2.577611482222D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 13:48:09 2018, MaxMem= 3087007744 cpu: 10183.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 13:48:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55468819D+02 Leave Link 801 at Sun Mar 4 13:48:10 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 13:48:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 13:48:10 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 13:48:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 13:48:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44728 LenP2D= 96685. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 13:48:33 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 13:48:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 13:53:18 2018, MaxMem= 3087007744 cpu: 3423.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.62913349D-01-1.50389286D-01 1.51551305D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000011781 -0.000030864 -0.000102255 2 6 -0.000025421 0.000019558 -0.000021365 3 6 -0.000129658 0.000210086 -0.000017991 4 6 0.000044169 -0.000149396 -0.000089008 5 6 -0.000151013 0.000221030 0.000016793 6 6 0.000032609 -0.000146790 -0.000059756 7 6 -0.000075498 0.000043720 -0.000056382 8 8 -0.000008555 -0.000009924 -0.000069969 9 14 0.000002999 0.000026561 0.000002734 10 1 0.000000623 -0.000002190 -0.000006305 11 6 0.000002953 -0.000036880 0.000011528 12 6 0.000004628 -0.000033739 -0.000015258 13 6 0.000041217 -0.000009250 0.000025013 14 6 0.000004703 0.000040926 0.000003539 15 6 0.000095305 -0.000065478 0.000055098 16 6 0.000022411 0.000037359 0.000013020 17 6 0.000114599 -0.000070682 0.000065440 18 6 0.000077092 -0.000020021 0.000043230 19 1 -0.000002722 0.000007012 -0.000001467 20 1 0.000010225 -0.000008111 0.000005666 21 1 -0.000000595 0.000005953 -0.000000338 22 1 0.000012424 -0.000009331 0.000007191 23 1 0.000007105 -0.000002043 0.000004349 24 1 0.000002675 -0.000006699 -0.000001846 25 1 0.000000525 -0.000001185 -0.000002714 26 6 0.000010884 -0.000064312 0.000072578 27 6 -0.000005724 -0.000036200 0.000062249 28 1 -0.000007519 0.000003869 -0.000003248 29 1 -0.000032978 0.000023361 0.000009646 30 1 0.000023208 -0.000018890 -0.000004910 31 1 -0.000000726 -0.000004224 0.000010011 32 1 0.000003656 -0.000009319 0.000006914 33 1 -0.000003474 0.000001095 0.000004554 34 1 -0.000002298 -0.000000457 0.000001207 35 1 0.000003355 -0.000004642 0.000000161 36 1 -0.000037675 0.000025462 -0.000003175 37 1 0.000022225 -0.000018033 -0.000014666 38 1 -0.000000466 -0.000004687 0.000007940 39 8 -0.000005350 0.000034407 0.000024119 40 1 0.000001058 0.000003117 0.000005393 41 8 -0.000034488 0.000052635 0.000012719 42 1 -0.000004707 0.000007196 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221030 RMS 0.000049210 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 13:53:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 300 Point Number: 221 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437469 -0.277806 -1.218094 2 6 1.591650 -0.419110 0.614042 3 6 2.751479 -0.023189 1.283544 4 6 0.554968 -0.964260 1.376495 5 6 2.866580 -0.152087 2.660558 6 6 0.671858 -1.099549 2.752272 7 6 1.826401 -0.690734 3.401761 8 8 -0.334167 -0.526731 -1.175439 9 14 -1.664545 0.361555 -1.320142 10 1 1.120901 1.004895 -1.695484 11 6 1.524889 -1.916473 -2.086075 12 6 3.254283 -0.009121 -1.670799 13 6 -2.357502 0.956200 0.299779 14 6 -3.497381 0.387940 0.872928 15 6 -1.707026 1.976777 1.000195 16 6 -3.972448 0.824089 2.103370 17 6 -2.176256 2.416512 2.229466 18 6 -3.312184 1.838921 2.782189 19 1 -4.020178 -0.400474 0.344308 20 1 -0.816654 2.434064 0.579599 21 1 -4.859452 0.374366 2.532215 22 1 -1.657610 3.207082 2.757215 23 1 -3.681700 2.180774 3.741038 24 1 3.202762 0.343960 -2.709250 25 1 3.767889 0.775071 -1.116941 26 6 2.966039 -2.276962 -2.448861 27 6 3.915481 -1.373763 -1.647065 28 1 1.915003 -0.790577 4.476126 29 1 3.587539 0.392378 0.743762 30 1 -0.354067 -1.281479 0.890407 31 1 3.165107 -3.333678 -2.269862 32 1 3.131127 -2.093056 -3.512564 33 1 4.001388 -1.737223 -0.618512 34 1 1.069864 -2.621563 -1.389355 35 1 0.861177 -1.867861 -2.947542 36 1 3.776073 0.170855 3.150770 37 1 -0.151002 -1.521011 3.315525 38 1 4.917218 -1.380565 -2.079220 39 8 -1.248315 1.654619 -2.251730 40 1 -1.918859 2.326755 -2.392911 41 8 -2.875457 -0.515884 -1.995712 42 1 -2.630028 -1.145636 -2.677015 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 24.58550 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. Point Number222 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 13:53:19 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437340 -0.278141 -1.219241 2 6 0 1.590769 -0.418502 0.612941 3 6 0 2.748047 -0.017059 1.283469 4 6 0 0.555962 -0.968703 1.374285 5 6 0 2.862483 -0.145542 2.660589 6 6 0 0.672352 -1.103879 2.750110 7 6 0 1.824316 -0.689527 3.400693 8 8 0 -0.334342 -0.526948 -1.176945 9 14 0 -1.664510 0.361883 -1.320104 10 1 0 1.121021 1.004201 -1.697772 11 6 0 1.524968 -1.917519 -2.085716 12 6 0 3.254419 -0.010089 -1.671217 13 6 0 -2.356334 0.955922 0.300507 14 6 0 -3.497222 0.389097 0.873053 15 6 0 -1.704309 1.974918 1.001789 16 6 0 -3.971787 0.825112 2.103736 17 6 0 -2.172997 2.414473 2.231330 18 6 0 -3.309968 1.838340 2.783431 19 1 0 -4.021207 -0.398076 0.343763 20 1 0 -0.813178 2.431150 0.581652 21 1 0 -4.859595 0.376510 2.532091 22 1 0 -1.653134 3.203786 2.759766 23 1 0 -3.679083 2.180074 3.742477 24 1 0 3.203611 0.341725 -2.710138 25 1 0 3.767953 0.774617 -1.118047 26 6 0 2.966366 -2.278810 -2.446784 27 6 0 3.915314 -1.374816 -1.645287 28 1 0 1.912435 -0.789173 4.475116 29 1 0 3.582523 0.402692 0.744461 30 1 0 -0.351227 -1.289875 0.887246 31 1 0 3.165006 -3.335345 -2.266254 32 1 0 3.132456 -2.096311 -3.510577 33 1 0 4.000266 -1.736927 -0.616170 34 1 0 1.069030 -2.621823 -1.388800 35 1 0 0.862063 -1.869434 -2.947836 36 1 0 3.769863 0.181924 3.151710 37 1 0 -0.148909 -1.529487 3.312572 38 1 0 4.917422 -1.382347 -2.076565 39 8 0 -1.248418 1.655365 -2.251200 40 1 0 -1.918658 2.328079 -2.391066 41 8 0 -2.876193 -0.514706 -1.995409 42 1 0 -2.631528 -1.143646 -2.677736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843944 0.000000 3 C 2.837194 1.396444 0.000000 4 C 2.824904 1.397566 2.391466 0.000000 5 C 4.135420 2.425825 1.387827 2.766263 0.000000 6 C 4.125869 2.425020 2.764185 1.387340 2.392299 7 C 4.654329 2.810616 2.405854 2.406863 1.386169 8 O 1.789567 2.630875 3.976775 2.737986 5.009174 9 Si 3.168797 3.865554 5.137397 3.736400 6.049551 10 H 1.404796 2.753932 3.546545 3.694479 4.832175 11 C 1.856345 3.087738 4.056979 3.716293 5.239873 12 C 1.891536 2.855155 2.997771 4.180394 4.351610 13 C 4.269018 4.191215 5.288441 3.652212 5.832604 14 C 5.401186 5.158249 6.271904 4.303853 6.627742 15 C 4.458610 4.091113 4.885774 3.729944 5.301279 16 C 6.443447 5.891611 6.821896 4.924468 6.925280 17 C 5.673724 4.981051 5.570230 4.430307 5.665156 18 C 6.560321 5.815634 6.510909 4.981024 6.484599 19 H 5.679182 5.618465 6.844780 4.726316 7.267506 20 H 3.955794 3.728333 4.378196 3.749908 4.946899 21 H 7.358835 6.776606 7.719467 5.698980 7.740771 22 H 6.124324 5.315331 5.650105 4.920298 5.623045 23 H 7.539181 6.657172 7.223718 5.784352 7.026454 24 H 2.393057 3.771214 4.035487 5.040811 5.403564 25 H 2.559354 3.026546 2.726580 4.423547 3.993077 26 C 2.801332 3.836004 4.367834 4.703934 5.535963 27 C 2.743094 3.379000 3.432730 4.535195 4.600015 28 H 5.736947 3.893233 3.388365 3.389307 2.146941 29 H 2.986883 2.158412 1.078457 3.381933 2.119095 30 H 2.942765 2.146132 3.373804 1.078588 3.844760 31 H 3.664364 4.390439 4.877029 5.065731 5.877087 32 H 3.380736 4.711182 5.239650 5.636639 6.477783 33 H 3.010040 3.009091 2.852127 4.051581 3.816309 34 H 2.378497 3.022217 4.092055 3.260473 5.074051 35 H 2.418925 3.913482 4.989205 4.425578 6.199025 36 H 4.975694 3.399163 2.138698 3.848680 1.082484 37 H 4.961792 3.398349 3.846693 2.137353 3.377701 38 H 3.750366 4.385095 4.226113 5.576899 5.309717 39 O 3.466509 4.534888 5.591298 4.825522 6.653454 40 H 4.407752 5.374369 6.385922 5.583044 7.382230 41 O 4.389188 5.173634 6.529224 4.831215 7.399121 42 H 4.408174 5.402053 6.774966 5.158447 7.725159 6 7 8 9 10 6 C 0.000000 7 C 1.386350 0.000000 8 O 4.094880 5.063695 0.000000 9 Si 4.916912 5.963497 1.606195 0.000000 10 H 4.942566 5.418274 2.175720 2.883468 0.000000 11 C 4.977366 5.630121 2.493308 3.994321 2.974915 12 C 5.235607 5.313295 3.659324 4.945453 2.362388 13 C 4.406390 5.458617 2.910365 1.859539 4.010916 14 C 4.810163 5.989254 3.878846 2.858237 5.321247 15 C 4.264286 5.030428 3.589293 2.827482 4.026464 16 C 5.070191 6.129522 5.081530 4.154611 6.357691 17 C 4.554552 5.194299 4.863019 4.133325 5.317637 18 C 4.951428 5.756040 5.489401 4.661166 6.356936 19 H 5.321481 6.603022 3.990255 2.983289 5.707605 20 H 4.405161 4.964071 3.474520 2.936547 3.312564 21 H 5.730753 6.823897 5.920397 5.004817 7.352109 22 H 4.895300 5.259405 5.581692 4.972111 5.692430 23 H 5.541131 6.216014 6.535746 5.744045 7.349829 24 H 6.189616 6.348873 3.952516 5.062726 2.408514 25 H 5.298503 5.132296 4.304226 5.451865 2.719382 26 C 5.800919 6.166287 3.946668 5.448640 3.839855 27 C 5.468978 5.504890 4.358647 5.852888 3.670225 28 H 2.147671 1.082625 6.087903 6.906811 6.476656 29 H 3.842067 3.367462 4.460702 5.638745 3.519277 30 H 2.133675 3.377991 2.200734 3.053754 3.756677 31 H 6.029649 6.396256 4.617264 6.155397 4.830394 32 H 6.799502 7.173278 4.464014 5.818227 4.116467 33 H 4.775730 4.686897 4.535123 6.081958 4.119915 34 H 4.426294 5.219528 2.530383 4.047154 3.639535 35 H 5.752273 6.528548 2.523828 3.743241 3.144439 36 H 3.377742 2.146292 6.007017 7.040022 5.586590 37 H 1.082578 2.146372 4.603828 5.228386 5.756374 38 H 6.433891 6.328322 5.396485 6.851014 4.500195 39 O 6.026266 6.847197 2.598470 1.647170 2.518836 40 H 6.702489 7.527302 3.483579 2.253325 3.387175 41 O 5.954766 7.158440 2.670401 1.640921 4.286419 42 H 6.354425 7.550369 2.812429 2.246087 4.433418 11 12 13 14 15 11 C 0.000000 12 C 2.607891 0.000000 13 C 5.386579 6.025067 0.000000 14 C 6.268747 7.226155 1.396684 0.000000 15 C 5.925536 5.972788 1.398315 2.397069 0.000000 16 C 7.435580 8.195480 2.424548 1.389209 2.770884 17 C 7.146887 7.110923 2.426739 2.775002 1.387318 18 C 7.822511 8.145659 2.802319 2.405185 2.402300 19 H 6.242686 7.559458 2.146388 1.083674 3.381141 20 H 5.611836 5.251706 2.153293 3.385113 1.085715 21 H 8.206666 9.146283 3.403234 2.146771 3.853903 22 H 7.733486 7.351645 3.405193 3.857826 2.145512 23 H 8.822712 9.065228 3.885276 3.387369 3.384257 24 H 2.883041 1.098048 6.352497 7.598860 6.366584 25 H 3.635239 1.088797 6.289043 7.542936 5.989998 26 C 1.529225 2.414865 6.807514 7.740608 7.197365 27 C 2.490433 1.516554 6.967929 8.024906 7.057471 28 H 6.668419 6.339188 6.220539 6.605116 5.725822 29 H 4.198430 2.472558 5.981069 7.080926 5.521658 30 H 3.571071 4.602637 3.067299 3.566010 3.535933 31 H 2.175442 3.379259 7.449056 8.252999 7.911335 32 H 2.155507 2.783961 7.346244 8.327430 7.767280 33 H 2.884316 2.156706 6.964058 7.934109 6.995553 34 H 1.090696 3.417139 5.233272 5.918806 5.876763 35 H 1.088579 3.287899 5.375170 6.221216 6.079872 36 H 6.072714 4.854192 6.801377 7.618774 6.148459 37 H 5.665152 6.223292 4.485813 4.565459 4.476588 38 H 3.434419 2.193850 8.001594 9.090902 8.037090 39 O 4.525987 4.835872 2.868433 4.052347 3.300286 40 H 5.475116 5.722406 3.052694 4.111690 3.417913 41 O 4.620201 6.159882 2.775650 3.070930 4.068751 42 H 4.269172 6.078026 3.654292 3.963184 4.911627 16 17 18 19 20 16 C 0.000000 17 C 2.403746 0.000000 18 C 1.388028 1.389046 0.000000 19 H 2.143860 3.858655 3.385174 0.000000 20 H 3.856542 2.137949 3.381304 4.283989 0.000000 21 H 1.083021 3.385493 2.145102 2.468129 4.939560 22 H 3.385945 1.082828 2.147115 4.941483 2.458999 23 H 2.146409 2.146346 1.082957 4.279622 4.274022 24 H 8.654096 7.590936 8.651351 7.878554 5.597872 25 H 8.383676 7.014439 8.151688 8.011436 5.159442 26 C 8.858868 8.385983 9.148686 7.755674 6.755746 27 C 9.005622 8.151958 9.063257 8.240067 6.465546 28 H 6.546253 5.655853 6.085977 7.240796 5.740950 29 H 7.687241 6.275672 7.329728 7.656272 4.843897 30 H 4.365945 4.341383 4.704827 3.815682 3.762023 31 H 9.345589 9.043392 9.705237 8.190323 7.562340 32 H 9.514488 9.025768 9.828573 8.301495 7.267205 33 H 8.804293 7.965649 8.819260 8.188896 6.478958 34 H 7.034842 6.998597 7.515064 5.818705 5.740899 35 H 7.493001 7.374769 8.000054 6.070078 5.810227 36 H 7.838692 6.414745 7.280340 8.301911 5.715635 37 H 4.649712 4.562985 4.649144 5.008853 4.856524 38 H 10.068060 9.124026 10.083766 9.312672 7.378933 39 O 5.203031 4.639415 5.443435 4.317269 2.969230 40 H 5.165026 4.630194 5.380614 4.396808 3.173288 41 O 4.449542 5.190366 5.344371 2.606987 4.424403 42 H 5.341795 6.080246 6.259143 3.408304 5.168092 21 22 23 24 25 21 H 0.000000 22 H 4.280972 0.000000 23 H 2.472142 2.473495 0.000000 24 H 9.617561 7.854885 9.611828 0.000000 25 H 9.376385 7.094117 9.003241 1.743740 0.000000 26 C 9.648087 8.860407 10.116847 2.644400 3.425128 27 C 9.875053 8.448415 9.966951 2.141715 2.218053 28 H 7.141047 5.621337 6.373245 7.387417 6.096873 29 H 8.629349 6.270542 8.054695 3.475852 1.908311 30 H 5.080132 5.039274 5.591736 5.314148 5.025035 31 H 10.059632 9.551732 10.647359 3.703967 4.309723 32 H 10.319959 9.503163 10.830111 2.567058 3.790815 33 H 9.637183 8.232164 9.659871 3.056166 2.571712 34 H 7.714401 7.652353 8.481320 3.883940 4.346642 35 H 8.234758 8.039932 9.043274 3.229330 4.333973 36 H 8.653862 6.220464 7.734882 5.891302 4.310698 37 H 5.141258 4.997215 5.138851 7.142399 6.346739 38 H 10.950952 9.359216 10.975062 2.512168 2.625363 39 O 6.128291 5.260341 6.489039 4.664422 5.217636 40 H 6.057657 5.231485 6.382895 5.503185 6.030868 41 O 5.022590 6.159119 6.389821 6.181289 6.824719 42 H 5.866639 7.030210 7.305041 6.021315 6.860446 26 27 28 29 30 26 C 0.000000 27 C 1.536264 0.000000 28 H 7.158386 6.466362 0.000000 29 H 4.213567 2.996862 4.257642 0.000000 30 H 4.806264 4.962289 4.271730 4.284806 0.000000 31 H 1.090099 2.189118 7.314232 4.817847 5.147077 32 H 1.092038 2.147726 8.183419 4.955091 5.668089 33 H 2.171113 1.094268 5.583769 2.569785 4.625539 34 H 2.199289 3.118036 6.201246 4.473940 2.995263 35 H 2.201529 3.356132 7.574329 5.118253 4.063965 36 H 6.167979 5.045372 2.478804 2.424600 4.927207 37 H 6.590645 6.412660 2.479659 4.924641 2.445517 38 H 2.178837 1.090998 7.232311 3.595345 6.045775 39 O 5.768916 6.017745 7.823687 5.820753 4.396503 40 H 6.714908 6.950025 8.458072 6.618280 5.127744 41 O 6.119746 6.854702 8.054438 7.075558 3.909736 42 H 5.716498 6.631782 8.481541 7.260649 4.234413 31 32 33 34 35 31 H 0.000000 32 H 1.756305 0.000000 33 H 2.444458 3.042999 0.000000 34 H 2.381629 3.005965 3.157870 0.000000 35 H 2.813715 2.350070 3.911846 1.743421 0.000000 36 H 6.487786 7.069845 4.234619 5.980947 7.061716 37 H 6.735462 7.592365 5.717841 4.977898 6.350617 38 H 2.630807 2.398383 1.760583 4.101152 4.176398 39 O 6.662261 5.903656 6.459849 4.940510 4.166970 40 H 7.611412 6.807516 7.396498 5.867908 5.065720 41 O 6.672739 6.395394 7.119116 4.513612 4.088638 42 H 6.210690 5.901246 6.970131 4.188137 3.578394 36 37 38 39 40 36 H 0.000000 37 H 4.279202 0.000000 38 H 5.576621 7.398119 0.000000 39 O 7.519681 6.504442 6.875738 0.000000 40 H 8.227248 7.109452 7.784482 0.959858 0.000000 41 O 8.434938 6.053306 7.842182 2.724756 3.025698 42 H 8.758846 6.495850 7.576611 3.151094 3.555733 41 42 41 O 0.000000 42 H 0.959685 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3803232 0.2127817 0.1569177 Leave Link 202 at Sun Mar 4 13:53:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.0133394491 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032277894 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.0101116597 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.01% GePol: Cavity surface area = 389.979 Ang**2 GePol: Cavity volume = 490.103 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152434788 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2050.9948681810 Hartrees. Leave Link 301 at Sun Mar 4 13:53:20 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44731 LenP2D= 96694. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.24D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 13:53:23 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 13:53:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 -0.000023 0.000050 Rot= 1.000000 0.000020 -0.000019 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46203156268 Leave Link 401 at Sun Mar 4 13:53:31 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2161 385. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2885. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 2642 2542. E= -1479.00531294863 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00531294863 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=6.25D-04 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 E= -1479.00536118285 Delta-E= -0.000048234217 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00536118285 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.04D-04 DE=-4.82D-05 OVMax= 4.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.10D+00 E= -1479.00536431881 Delta-E= -0.000003135962 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00536431881 IErMin= 3 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-08 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01-0.228D-01 0.104D+01 Coeff: -0.134D-01-0.228D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=3.29D-05 DE=-3.14D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 1.12D+00 1.08D+00 E= -1479.00536446227 Delta-E= -0.000000143463 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00536446227 IErMin= 4 ErrMin= 6.41D-06 ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.267D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.85D-05 DE=-1.43D-07 OVMax= 5.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.16D-01 E= -1479.00536450582 Delta-E= -0.000000043550 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00536450582 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.474D-01 0.103D+00 0.256D+00 0.686D+00 Coeff: 0.274D-02-0.474D-01 0.103D+00 0.256D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=5.61D-06 DE=-4.36D-08 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.55D-01 8.07D-01 E= -1479.00536450941 Delta-E= -0.000000003588 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00536450941 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-03-0.667D-02-0.797D-02 0.372D-01 0.230D+00 0.747D+00 Coeff: 0.703D-03-0.667D-02-0.797D-02 0.372D-01 0.230D+00 0.747D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.26D-06 DE=-3.59D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.64D-01 8.46D-01 CP: 9.92D-01 E= -1479.00536450966 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00536450966 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-04 0.377D-02-0.184D-01-0.184D-01 0.106D-01 0.330D+00 Coeff-Com: 0.692D+00 Coeff: -0.617D-04 0.377D-02-0.184D-01-0.184D-01 0.106D-01 0.330D+00 Coeff: 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=3.62D-07 DE=-2.44D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00536451 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 KE= 1.473733385013D+03 PE=-7.581476246923D+03 EE= 2.577742629219D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 14:07:48 2018, MaxMem= 3087007744 cpu: 10224.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 14:07:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55088959D+02 Leave Link 801 at Sun Mar 4 14:07:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 14:07:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 14:07:49 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 14:07:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 14:07:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44731 LenP2D= 96694. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sun Mar 4 14:08:11 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 14:08:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 14:12:57 2018, MaxMem= 3087007744 cpu: 3428.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.63228237D-01-1.50314663D-01 1.52164013D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000010525 -0.000030583 -0.000103342 2 6 -0.000025868 0.000020678 -0.000022018 3 6 -0.000132340 0.000214304 -0.000017821 4 6 0.000045528 -0.000152192 -0.000090211 5 6 -0.000154640 0.000224831 0.000016630 6 6 0.000033022 -0.000149266 -0.000061130 7 6 -0.000076858 0.000044090 -0.000056366 8 8 -0.000008023 -0.000009236 -0.000070704 9 14 0.000004112 0.000027731 0.000002897 10 1 0.000000716 -0.000002250 -0.000006379 11 6 0.000002998 -0.000037115 0.000011979 12 6 0.000005342 -0.000034621 -0.000014970 13 6 0.000041601 -0.000009964 0.000025411 14 6 0.000006313 0.000038836 0.000004464 15 6 0.000094467 -0.000064974 0.000055163 16 6 0.000023731 0.000034590 0.000013884 17 6 0.000113360 -0.000070707 0.000065347 18 6 0.000077014 -0.000021452 0.000043743 19 1 -0.000002537 0.000006691 -0.000001400 20 1 0.000010052 -0.000007995 0.000005642 21 1 -0.000000438 0.000005607 -0.000000215 22 1 0.000012274 -0.000009143 0.000007197 23 1 0.000007085 -0.000002162 0.000004371 24 1 0.000002759 -0.000006703 -0.000001918 25 1 0.000000794 -0.000001687 -0.000002665 26 6 0.000010661 -0.000064742 0.000072505 27 6 -0.000005559 -0.000037406 0.000062296 28 1 -0.000007633 0.000003886 -0.000003282 29 1 -0.000034033 0.000024527 0.000010361 30 1 0.000023787 -0.000019112 -0.000004863 31 1 -0.000000720 -0.000004412 0.000009953 32 1 0.000003598 -0.000009279 0.000006734 33 1 -0.000003456 0.000000952 0.000004633 34 1 -0.000002244 -0.000000485 0.000001252 35 1 0.000003233 -0.000004699 0.000000115 36 1 -0.000037601 0.000026045 -0.000002855 37 1 0.000022449 -0.000018341 -0.000014804 38 1 -0.000000431 -0.000004835 0.000007949 39 8 -0.000004819 0.000036206 0.000025461 40 1 0.000001293 0.000002966 0.000005467 41 8 -0.000033795 0.000054080 0.000011987 42 1 -0.000004665 0.000007338 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224831 RMS 0.000049863 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 14:12:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 300 Point Number: 222 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437340 -0.278141 -1.219241 2 6 1.590769 -0.418502 0.612941 3 6 2.748047 -0.017059 1.283469 4 6 0.555962 -0.968703 1.374285 5 6 2.862483 -0.145542 2.660589 6 6 0.672352 -1.103879 2.750110 7 6 1.824316 -0.689527 3.400693 8 8 -0.334342 -0.526948 -1.176945 9 14 -1.664510 0.361883 -1.320104 10 1 1.121021 1.004201 -1.697772 11 6 1.524968 -1.917519 -2.085716 12 6 3.254419 -0.010089 -1.671217 13 6 -2.356334 0.955922 0.300507 14 6 -3.497222 0.389097 0.873053 15 6 -1.704309 1.974918 1.001789 16 6 -3.971787 0.825112 2.103736 17 6 -2.172997 2.414473 2.231330 18 6 -3.309968 1.838340 2.783431 19 1 -4.021207 -0.398076 0.343763 20 1 -0.813178 2.431150 0.581652 21 1 -4.859595 0.376510 2.532091 22 1 -1.653134 3.203786 2.759766 23 1 -3.679083 2.180074 3.742477 24 1 3.203611 0.341725 -2.710138 25 1 3.767953 0.774617 -1.118047 26 6 2.966366 -2.278810 -2.446784 27 6 3.915314 -1.374816 -1.645287 28 1 1.912435 -0.789173 4.475116 29 1 3.582523 0.402692 0.744461 30 1 -0.351227 -1.289875 0.887246 31 1 3.165006 -3.335345 -2.266254 32 1 3.132456 -2.096311 -3.510577 33 1 4.000266 -1.736927 -0.616170 34 1 1.069030 -2.621823 -1.388800 35 1 0.862063 -1.869434 -2.947836 36 1 3.769863 0.181924 3.151710 37 1 -0.148909 -1.529487 3.312572 38 1 4.917422 -1.382347 -2.076565 39 8 -1.248418 1.655365 -2.251200 40 1 -1.918658 2.328079 -2.391066 41 8 -2.876193 -0.514706 -1.995409 42 1 -2.631528 -1.143646 -2.677736 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 24.69700 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. Point Number223 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 14:12:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437229 -0.278468 -1.220383 2 6 0 1.589890 -0.417876 0.611845 3 6 0 2.744566 -0.010881 1.283410 4 6 0 0.556992 -0.973152 1.372071 5 6 0 2.858336 -0.138978 2.660634 6 6 0 0.672874 -1.108219 2.747943 7 6 0 1.822221 -0.688329 3.399629 8 8 0 -0.334502 -0.527145 -1.178444 9 14 0 -1.664460 0.362221 -1.320064 10 1 0 1.121171 1.003511 -1.700071 11 6 0 1.525046 -1.918557 -2.085353 12 6 0 3.254581 -0.011073 -1.671621 13 6 0 -2.355169 0.955631 0.301237 14 6 0 -3.497020 0.390177 0.873203 15 6 0 -1.701656 1.973095 1.003359 16 6 0 -3.971099 0.826045 2.104124 17 6 0 -2.169820 2.412463 2.233167 18 6 0 -3.307788 1.837724 2.784669 19 1 0 -4.022147 -0.395793 0.343260 20 1 0 -0.809799 2.428319 0.583665 21 1 0 -4.859675 0.378517 2.532008 22 1 0 -1.648790 3.200561 2.762270 23 1 0 -3.676515 2.179333 3.743909 24 1 0 3.204497 0.339507 -2.710999 25 1 0 3.768073 0.774111 -1.119119 26 6 0 2.966678 -2.280648 -2.444743 27 6 0 3.915151 -1.375894 -1.643535 28 1 0 1.909855 -0.787791 4.474107 29 1 0 3.577409 0.413133 0.745199 30 1 0 -0.348323 -1.298283 0.884073 31 1 0 3.164884 -3.337008 -2.262724 32 1 0 3.133749 -2.099518 -3.508620 33 1 0 3.999149 -1.736678 -0.613865 34 1 0 1.068219 -2.622074 -1.388225 35 1 0 0.862922 -1.871008 -2.948104 36 1 0 3.763566 0.193027 3.152672 37 1 0 -0.146760 -1.537984 3.309607 38 1 0 4.917626 -1.384154 -2.073940 39 8 0 -1.248504 1.656135 -2.250649 40 1 0 -1.918452 2.329402 -2.389234 41 8 0 -2.876904 -0.513517 -1.995125 42 1 0 -2.632992 -1.141639 -2.678473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843855 0.000000 3 C 2.837201 1.396396 0.000000 4 C 2.824575 1.397553 2.391508 0.000000 5 C 4.135371 2.425753 1.387839 2.766302 0.000000 6 C 4.125571 2.424955 2.764221 1.387334 2.392341 7 C 4.654107 2.810491 2.405835 2.406849 1.386159 8 O 1.789589 2.630657 3.975916 2.738396 5.008334 9 Si 3.168738 3.864145 5.133887 3.737066 6.045895 10 H 1.404800 2.754087 3.544793 3.696424 4.831021 11 C 1.856280 3.087252 4.058943 3.712776 5.241083 12 C 1.891530 2.854979 2.998720 4.179312 4.352218 13 C 4.268561 4.188853 5.282623 3.653433 5.826282 14 C 5.401574 5.157316 6.267895 4.306106 6.623101 15 C 4.457260 4.087089 4.876830 3.730658 5.291591 16 C 6.443781 5.890571 6.817197 4.927131 6.919694 17 C 5.672647 4.977441 5.561099 4.431633 5.654638 18 C 6.560023 5.813445 6.504007 4.983270 6.476405 19 H 5.680100 5.618504 6.842547 4.728669 7.264794 20 H 3.953533 3.722919 4.367247 3.749628 4.935589 21 H 7.359556 6.776294 7.715900 5.701995 7.736411 22 H 6.122800 5.310976 5.639323 4.921179 5.610441 23 H 7.538923 6.655099 7.216743 5.786740 7.018001 24 H 2.393129 3.771191 4.036039 5.040220 5.404000 25 H 2.559494 3.026806 2.726889 4.423799 3.993480 26 C 2.801249 3.835126 4.370389 4.699383 5.537450 27 C 2.742900 3.378073 3.435191 4.531370 4.601379 28 H 5.736724 3.893107 3.388345 3.389280 2.146919 29 H 2.987004 2.158377 1.078464 3.381963 2.119146 30 H 2.942270 2.146134 3.373846 1.078632 3.844843 31 H 3.664142 4.389201 4.880047 5.059709 5.878845 32 H 3.380892 4.710589 5.241890 5.632897 6.479140 33 H 3.009597 3.007679 2.855172 4.046648 3.817910 34 H 2.378409 3.021739 4.094643 3.255692 5.075780 35 H 2.418890 3.913222 4.990628 4.423082 6.199963 36 H 4.975717 3.399099 2.138710 3.848718 1.082483 37 H 4.961473 3.398311 3.846725 2.137370 3.377720 38 H 3.750235 4.384172 4.228459 5.573065 5.311057 39 O 3.466598 4.533417 5.586871 4.826703 6.649005 40 H 4.407697 5.372380 6.380358 5.584093 7.376433 41 O 4.389443 5.172783 6.527048 4.831243 7.396576 42 H 4.408831 5.402106 6.774456 5.158613 7.724382 6 7 8 9 10 6 C 0.000000 7 C 1.386362 0.000000 8 O 4.094993 5.063219 0.000000 9 Si 4.916707 5.961217 1.606182 0.000000 10 H 4.944209 5.418554 2.175772 2.883644 0.000000 11 C 4.974294 5.629103 2.493276 3.995068 2.974901 12 C 5.234643 5.312994 3.659381 4.945696 2.362547 13 C 4.406233 5.454651 2.910529 1.859525 4.011542 14 C 4.811222 5.986679 3.879724 2.858230 5.322181 15 C 4.263386 5.024240 3.588952 2.827472 4.027031 16 C 5.071722 6.126517 5.082442 4.154610 6.358821 17 C 4.554240 5.187671 4.863001 4.133319 5.318470 18 C 4.952333 5.751183 5.489928 4.661166 6.358025 19 H 5.322902 6.601788 3.991437 2.983273 5.708500 20 H 4.403353 4.956882 3.473572 2.936561 3.312729 21 H 5.732898 6.821925 5.921560 5.004810 7.353341 22 H 4.894478 5.251439 5.581431 4.972109 5.693171 23 H 5.542304 6.211128 6.536332 5.744048 7.351005 24 H 6.189109 6.348772 3.952761 5.063789 2.408967 25 H 5.298829 5.132656 4.304406 5.451831 2.719600 26 C 5.796561 6.164572 3.946653 5.449505 3.840069 27 C 5.465262 5.503327 4.358467 5.853012 3.670298 28 H 2.147658 1.082624 6.087397 6.904395 6.476979 29 H 3.842111 3.367477 4.459548 5.634279 3.515821 30 H 2.133772 3.378066 2.202004 3.057403 3.759716 31 H 6.023654 6.393785 4.617001 6.155930 4.830471 32 H 6.795819 7.171852 4.464397 5.820030 4.117051 33 H 4.770830 4.684676 4.534561 6.081165 4.119616 34 H 4.422210 5.218374 2.529893 4.046999 3.639357 35 H 5.750036 6.527840 2.524180 3.745062 3.144381 36 H 3.377783 2.146298 6.005945 7.035444 5.584644 37 H 1.082574 2.146370 4.604307 5.229537 5.758795 38 H 6.429978 6.326584 5.396408 6.851425 4.500421 39 O 6.026547 6.844816 2.598410 1.647185 2.518812 40 H 6.702447 7.523979 3.483500 2.253316 3.387070 41 O 5.954098 7.156514 2.670386 1.640927 4.286377 42 H 6.354200 7.549684 2.812605 2.246091 4.433134 11 12 13 14 15 11 C 0.000000 12 C 2.607865 0.000000 13 C 5.386357 6.024615 0.000000 14 C 6.269326 7.226427 1.396678 0.000000 15 C 5.924247 5.971325 1.398316 2.397062 0.000000 16 C 7.435871 8.195576 2.424546 1.389208 2.770881 17 C 7.145585 7.109502 2.426739 2.774996 1.387317 18 C 7.821959 8.145014 2.802321 2.405183 2.402301 19 H 6.244063 7.560326 2.146376 1.083672 3.381131 20 H 5.609856 5.249394 2.153309 3.385116 1.085716 21 H 8.207389 9.146772 3.403227 2.146765 3.853899 22 H 7.731627 7.349628 3.405196 3.857822 2.145514 23 H 8.822088 9.064543 3.885279 3.387366 3.384260 24 H 2.882853 1.098054 6.353193 7.599961 6.366742 25 H 3.635277 1.088782 6.288438 7.543099 5.988356 26 C 1.529240 2.414866 6.807053 7.740895 7.195629 27 C 2.490440 1.516535 6.966711 8.024541 7.054807 28 H 6.667325 6.338892 6.216332 6.602152 5.719404 29 H 4.202499 2.474911 5.973850 7.075624 5.510776 30 H 3.565353 4.601022 3.073639 3.572857 3.542267 31 H 2.175439 3.379245 7.447928 8.252691 7.908711 32 H 2.155542 2.784020 7.346916 8.328628 7.766935 33 H 2.884362 2.156604 6.961559 7.932681 6.991209 34 H 1.090695 3.417283 5.232001 5.918540 5.874305 35 H 1.088581 3.287674 5.376264 6.222896 6.080152 36 H 6.075086 4.855360 6.793465 7.612552 6.136516 37 H 5.660863 6.221995 4.488371 4.569257 4.479303 38 H 3.434431 2.193839 8.000601 9.090664 8.034662 39 O 4.527507 4.836593 2.868368 4.051781 3.300664 40 H 5.476785 5.723029 3.052311 4.110470 3.418134 41 O 4.621627 6.160537 2.775587 3.070588 4.068827 42 H 4.271379 6.079100 3.654367 3.963256 4.911705 16 17 18 19 20 16 C 0.000000 17 C 2.403743 0.000000 18 C 1.388026 1.389047 0.000000 19 H 2.143861 3.858648 3.385172 0.000000 20 H 3.856539 2.137935 3.381297 4.283991 0.000000 21 H 1.083021 3.385493 2.145106 2.468122 4.939557 22 H 3.385941 1.082830 2.147114 4.941477 2.458980 23 H 2.146406 2.146351 1.082958 4.279620 4.274014 24 H 8.655132 7.591127 8.651987 7.879946 5.597546 25 H 8.383721 7.012888 8.150991 8.012163 5.156820 26 C 8.858695 8.384017 9.147495 7.756888 6.753326 27 C 9.004800 8.149070 9.061301 8.240671 6.462013 28 H 6.542698 5.648644 6.080405 7.239213 5.733709 29 H 7.680960 6.264344 7.320849 7.653050 4.830596 30 H 4.373305 4.348280 4.712243 3.821511 3.767064 31 H 9.344658 9.040383 9.703068 8.191173 7.559037 32 H 9.515287 9.025183 9.828569 8.303404 7.266338 33 H 8.802265 7.960976 8.815765 8.188727 6.473582 34 H 7.034255 6.996137 7.513473 5.819467 5.737749 35 H 7.494455 7.375039 8.000887 6.072333 5.809957 36 H 7.831041 6.401285 7.269422 8.298002 5.701929 37 H 4.654824 4.567004 4.654359 5.012229 4.858183 38 H 10.067305 9.121259 10.081866 9.313391 7.375718 39 O 5.202463 4.639554 5.443166 4.316464 2.970196 40 H 5.163691 4.629976 5.379709 4.395309 3.174432 41 O 4.449217 5.190354 5.344195 2.606431 4.424644 42 H 5.341867 6.080326 6.259223 3.408358 5.168188 21 22 23 24 25 21 H 0.000000 22 H 4.280974 0.000000 23 H 2.472147 2.473498 0.000000 24 H 9.618810 7.854724 9.612446 0.000000 25 H 9.376847 7.091914 9.002532 1.743726 0.000000 26 C 9.648368 8.857719 10.115476 2.644364 3.425064 27 C 9.874750 8.444673 9.964818 2.141754 2.217919 28 H 7.138526 5.612601 6.367459 7.387330 6.097269 29 H 8.624284 6.257115 8.045566 3.477037 1.908491 30 H 5.087204 5.045635 5.599048 5.313137 5.025168 31 H 10.059231 9.547871 10.644924 3.703955 4.309637 32 H 10.321079 9.501977 10.829933 2.567108 3.790755 33 H 9.635836 8.226411 9.656146 3.056139 2.571524 34 H 7.714382 7.649302 8.479670 3.883861 4.346919 35 H 8.236510 8.039768 9.044047 3.228865 4.333791 36 H 8.647538 6.204134 7.723327 5.892084 4.311134 37 H 5.146766 5.000948 5.144534 7.141680 6.347072 38 H 10.950680 9.355552 10.972924 2.512302 2.625121 39 O 6.127534 5.260688 6.488737 4.666332 5.217699 40 H 6.056019 5.231598 6.381908 5.505254 6.030646 41 O 5.022154 6.159175 6.389626 6.182520 6.825034 42 H 5.866694 7.030294 7.305120 6.022552 6.861146 26 27 28 29 30 26 C 0.000000 27 C 1.536267 0.000000 28 H 7.156534 6.464721 0.000000 29 H 4.219618 3.003454 4.257665 0.000000 30 H 4.799509 4.957019 4.271804 4.284811 0.000000 31 H 1.090098 2.189124 7.311532 4.825074 5.138225 32 H 1.092042 2.147734 8.181838 4.960365 5.662381 33 H 2.171178 1.094276 5.581487 2.578101 4.619148 34 H 2.199307 3.118200 6.199990 4.478841 2.987030 35 H 2.201583 3.356061 7.573549 5.121155 4.059644 36 H 6.171317 5.048573 2.478798 2.424671 4.927289 37 H 6.584648 6.407731 2.479620 4.924681 2.445670 38 H 2.178852 1.090996 7.230439 3.601940 6.040483 39 O 5.770935 6.018731 7.821147 5.814602 4.400613 40 H 6.717152 6.950986 8.454482 6.610691 5.132245 41 O 6.121467 6.855605 8.052282 7.072921 3.911439 42 H 5.719115 6.633563 8.480687 7.260023 4.235089 31 32 33 34 35 31 H 0.000000 32 H 1.756305 0.000000 33 H 2.444543 3.043054 0.000000 34 H 2.381572 3.005920 3.158150 0.000000 35 H 2.813882 2.350118 3.911859 1.743408 0.000000 36 H 6.492002 7.072852 4.238639 5.984098 7.063529 37 H 6.727136 7.587179 5.711539 4.972027 6.347386 38 H 2.630852 2.398388 1.760594 4.101291 4.176340 39 O 6.664054 5.906908 6.459729 4.941057 4.169568 40 H 7.613443 6.811247 7.396144 5.868503 5.068709 41 O 6.674348 6.397970 7.119277 4.514237 4.091118 42 H 6.213523 5.904404 6.971512 4.189915 3.581354 36 37 38 39 40 36 H 0.000000 37 H 4.279215 0.000000 38 H 5.580039 7.392852 0.000000 39 O 7.513815 6.506357 6.877190 0.000000 40 H 8.219619 7.111424 7.786005 0.959856 0.000000 41 O 8.431776 6.053379 7.843399 2.724768 3.025911 42 H 8.757827 6.495809 7.578662 3.150774 3.555608 41 42 41 O 0.000000 42 H 0.959685 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3803621 0.2128547 0.1569910 Leave Link 202 at Sun Mar 4 14:12:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.1416583073 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032291198 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.1384291875 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.95% GePol: Cavity surface area = 389.991 Ang**2 GePol: Cavity volume = 490.126 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152439812 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.1231852063 Hartrees. Leave Link 301 at Sun Mar 4 14:12:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44734 LenP2D= 96700. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 14:13:02 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 14:13:02 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 -0.000024 0.000049 Rot= 1.000000 0.000018 -0.000017 0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46207627780 Leave Link 401 at Sun Mar 4 14:13:10 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1929. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2541 676. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 2641 2541. E= -1479.00533250412 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00533250412 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 3.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.29D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00538072469 Delta-E= -0.000048220575 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00538072469 IErMin= 2 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.05D-04 DE=-4.82D-05 OVMax= 4.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.10D+00 E= -1479.00538386192 Delta-E= -0.000003137230 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00538386192 IErMin= 3 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01-0.203D-01 0.103D+01 Coeff: -0.137D-01-0.203D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=3.33D-05 DE=-3.14D-06 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.05D-07 CP: 1.00D+00 1.12D+00 1.08D+00 E= -1479.00538400548 Delta-E= -0.000000143552 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00538400548 IErMin= 4 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 6.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.264D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.86D-05 DE=-1.44D-07 OVMax= 5.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.12D+00 1.18D+00 7.14D-01 E= -1479.00538405021 Delta-E= -0.000000044730 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00538405021 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 4.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.477D-01 0.104D+00 0.255D+00 0.686D+00 Coeff: 0.275D-02-0.477D-01 0.104D+00 0.255D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.83D-08 MaxDP=5.58D-06 DE=-4.47D-08 OVMax= 1.73D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.53D-01 8.07D-01 E= -1479.00538405374 Delta-E= -0.000000003534 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00538405374 IErMin= 6 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-03-0.696D-02-0.733D-02 0.381D-01 0.232D+00 0.743D+00 Coeff: 0.719D-03-0.696D-02-0.733D-02 0.381D-01 0.232D+00 0.743D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.28D-06 DE=-3.53D-09 OVMax= 4.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-08 CP: 1.00D+00 1.12D+00 1.20D+00 7.62D-01 8.46D-01 CP: 9.91D-01 E= -1479.00538405386 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00538405386 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 1.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-04 0.375D-02-0.183D-01-0.183D-01 0.111D-01 0.329D+00 Coeff-Com: 0.693D+00 Coeff: -0.588D-04 0.375D-02-0.183D-01-0.183D-01 0.111D-01 0.329D+00 Coeff: 0.693D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=3.86D-07 DE=-1.25D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00538405 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473733456385D+03 PE=-7.581734364876D+03 EE= 2.577872339230D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 14:27:24 2018, MaxMem= 3087007744 cpu: 10181.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 14:27:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54698973D+02 Leave Link 801 at Sun Mar 4 14:27:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 14:27:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 14:27:24 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 14:27:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 14:27:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44734 LenP2D= 96700. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sun Mar 4 14:27:47 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 14:27:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 14:32:33 2018, MaxMem= 3087007744 cpu: 3430.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.63529644D-01-1.50246252D-01 1.52762589D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008919 -0.000030299 -0.000104609 2 6 -0.000026197 0.000021738 -0.000022570 3 6 -0.000134872 0.000220088 -0.000017970 4 6 0.000047681 -0.000154634 -0.000091540 5 6 -0.000158543 0.000229895 0.000017176 6 6 0.000033897 -0.000152259 -0.000063135 7 6 -0.000077626 0.000044579 -0.000056436 8 8 -0.000007366 -0.000008396 -0.000071415 9 14 0.000005263 0.000029096 0.000003007 10 1 0.000000830 -0.000002330 -0.000006456 11 6 0.000002898 -0.000037414 0.000012495 12 6 0.000006301 -0.000035839 -0.000014735 13 6 0.000041993 -0.000010665 0.000025806 14 6 0.000007790 0.000036842 0.000005419 15 6 0.000093764 -0.000064530 0.000055355 16 6 0.000024953 0.000031908 0.000014746 17 6 0.000112342 -0.000070886 0.000065374 18 6 0.000076999 -0.000022833 0.000044339 19 1 -0.000002406 0.000006331 -0.000001362 20 1 0.000009948 -0.000007868 0.000005614 21 1 -0.000000285 0.000005259 -0.000000099 22 1 0.000012142 -0.000008975 0.000007204 23 1 0.000007074 -0.000002285 0.000004398 24 1 0.000002858 -0.000006756 -0.000001993 25 1 0.000001129 -0.000002171 -0.000002505 26 6 0.000010239 -0.000065440 0.000072336 27 6 -0.000005583 -0.000038944 0.000062455 28 1 -0.000007733 0.000003900 -0.000003313 29 1 -0.000035948 0.000024967 0.000011338 30 1 0.000024125 -0.000019835 -0.000004975 31 1 -0.000000726 -0.000004664 0.000009867 32 1 0.000003518 -0.000009232 0.000006497 33 1 -0.000003470 0.000000793 0.000004651 34 1 -0.000002189 -0.000000488 0.000001311 35 1 0.000003054 -0.000004733 0.000000064 36 1 -0.000038107 0.000026404 -0.000002735 37 1 0.000022216 -0.000019099 -0.000014681 38 1 -0.000000463 -0.000005032 0.000007992 39 8 -0.000003522 0.000037115 0.000026892 40 1 0.000000631 0.000003744 0.000005408 41 8 -0.000033123 0.000055616 0.000011490 42 1 -0.000004568 0.000007334 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229895 RMS 0.000050669 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 14:32:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 300 Point Number: 223 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437229 -0.278468 -1.220383 2 6 1.589890 -0.417876 0.611845 3 6 2.744566 -0.010881 1.283410 4 6 0.556992 -0.973152 1.372071 5 6 2.858336 -0.138978 2.660634 6 6 0.672874 -1.108219 2.747943 7 6 1.822221 -0.688329 3.399629 8 8 -0.334502 -0.527145 -1.178444 9 14 -1.664460 0.362221 -1.320064 10 1 1.121171 1.003511 -1.700071 11 6 1.525046 -1.918557 -2.085353 12 6 3.254581 -0.011073 -1.671621 13 6 -2.355169 0.955631 0.301237 14 6 -3.497020 0.390177 0.873203 15 6 -1.701656 1.973095 1.003359 16 6 -3.971099 0.826045 2.104124 17 6 -2.169820 2.412463 2.233167 18 6 -3.307788 1.837724 2.784669 19 1 -4.022147 -0.395793 0.343260 20 1 -0.809799 2.428319 0.583665 21 1 -4.859675 0.378517 2.532008 22 1 -1.648790 3.200561 2.762270 23 1 -3.676515 2.179333 3.743909 24 1 3.204497 0.339507 -2.710999 25 1 3.768073 0.774111 -1.119119 26 6 2.966678 -2.280648 -2.444743 27 6 3.915151 -1.375894 -1.643535 28 1 1.909855 -0.787791 4.474107 29 1 3.577409 0.413133 0.745199 30 1 -0.348323 -1.298283 0.884073 31 1 3.164884 -3.337008 -2.262724 32 1 3.133749 -2.099518 -3.508620 33 1 3.999149 -1.736678 -0.613865 34 1 1.068219 -2.622074 -1.388225 35 1 0.862922 -1.871008 -2.948104 36 1 3.763566 0.193027 3.152672 37 1 -0.146760 -1.537984 3.309607 38 1 4.917626 -1.384154 -2.073940 39 8 -1.248504 1.656135 -2.250649 40 1 -1.918452 2.329402 -2.389234 41 8 -2.876904 -0.513517 -1.995125 42 1 -2.632992 -1.141639 -2.678473 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 24.80849 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. Point Number224 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 14:32:33 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437138 -0.278787 -1.221519 2 6 0 1.589014 -0.417230 0.610758 3 6 0 2.741038 -0.004651 1.283369 4 6 0 0.558062 -0.977608 1.369856 5 6 0 2.854143 -0.132392 2.660694 6 6 0 0.673430 -1.112572 2.745775 7 6 0 1.820122 -0.687140 3.398571 8 8 0 -0.334644 -0.527319 -1.179931 9 14 0 -1.664398 0.362570 -1.320022 10 1 0 1.121356 1.002825 -1.702377 11 6 0 1.525118 -1.919585 -2.084987 12 6 0 3.254774 -0.012077 -1.672009 13 6 0 -2.354011 0.955329 0.301967 14 6 0 -3.496781 0.391182 0.873373 15 6 0 -1.699068 1.971311 1.004906 16 6 0 -3.970388 0.826893 2.104532 17 6 0 -2.166728 2.410482 2.234975 18 6 0 -3.305648 1.837076 2.785900 19 1 0 -4.023006 -0.393621 0.342795 20 1 0 -0.806518 2.425570 0.585638 21 1 0 -4.859698 0.380390 2.531961 22 1 0 -1.644580 3.197408 2.764723 23 1 0 -3.674001 2.178553 3.745331 24 1 0 3.205424 0.337304 -2.711831 25 1 0 3.768261 0.773539 -1.120150 26 6 0 2.966969 -2.282476 -2.442747 27 6 0 3.914988 -1.377004 -1.641812 28 1 0 1.907271 -0.786438 4.473101 29 1 0 3.572195 0.423698 0.745977 30 1 0 -0.345347 -1.306716 0.880890 31 1 0 3.164734 -3.338668 -2.259291 32 1 0 3.134999 -2.102670 -3.506701 33 1 0 3.998030 -1.736490 -0.611601 34 1 0 1.067429 -2.622315 -1.387629 35 1 0 0.863743 -1.872577 -2.948344 36 1 0 3.757186 0.204160 3.153658 37 1 0 -0.144548 -1.546520 3.306632 38 1 0 4.917827 -1.385997 -2.071348 39 8 0 -1.248578 1.656924 -2.250082 40 1 0 -1.918240 2.330737 -2.387395 41 8 0 -2.877586 -0.512320 -1.994859 42 1 0 -2.634416 -1.139621 -2.679224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843765 0.000000 3 C 2.837211 1.396347 0.000000 4 C 2.824243 1.397539 2.391550 0.000000 5 C 4.135325 2.425680 1.387852 2.766341 0.000000 6 C 4.125271 2.424890 2.764258 1.387328 2.392384 7 C 4.653886 2.810367 2.405817 2.406834 1.386149 8 O 1.789612 2.630427 3.975028 2.738813 5.007468 9 Si 3.168685 3.862731 5.130338 3.737760 6.042210 10 H 1.404803 2.754242 3.543029 3.698382 4.829871 11 C 1.856216 3.086778 4.060943 3.709240 5.242314 12 C 1.891527 2.854808 2.999706 4.178211 4.352849 13 C 4.268121 4.186492 5.276764 3.654695 5.819931 14 C 5.401943 5.156337 6.263799 4.308345 6.618375 15 C 4.455973 4.083132 4.867906 3.731480 5.281944 16 C 6.444104 5.889496 6.812416 4.929790 6.914027 17 C 5.671628 4.973895 5.551990 4.433065 5.644164 18 C 6.559748 5.811270 6.497074 4.985567 6.468192 19 H 5.680971 5.618463 6.840195 4.730970 7.261961 20 H 3.951374 3.717622 4.356370 3.749493 4.924375 21 H 7.360249 6.775922 7.712226 5.704978 7.731938 22 H 6.121359 5.306723 5.628609 4.922199 5.597937 23 H 7.538690 6.653042 7.209741 5.789178 7.009534 24 H 2.393206 3.771167 4.036609 5.039612 5.404446 25 H 2.559648 3.027059 2.727209 4.424027 3.993883 26 C 2.801169 3.834292 4.373039 4.694833 5.539016 27 C 2.742712 3.377187 3.437761 4.527540 4.602826 28 H 5.736500 3.892981 3.388325 3.389255 2.146896 29 H 2.987138 2.158344 1.078468 3.381993 2.119192 30 H 2.941771 2.146139 3.373891 1.078679 3.844929 31 H 3.663937 4.388038 4.883199 5.053717 5.880725 32 H 3.381027 4.710016 5.244203 5.629137 6.480559 33 H 3.009164 3.006321 2.858358 4.041715 3.819624 34 H 2.378319 3.021259 4.097239 3.250883 5.077498 35 H 2.418858 3.912960 4.992071 4.420549 6.200906 36 H 4.975744 3.399034 2.138723 3.848756 1.082482 37 H 4.961151 3.398275 3.846759 2.137387 3.377742 38 H 3.750110 4.383287 4.230917 5.569221 5.312490 39 O 3.466697 4.531936 5.582396 4.827904 6.644523 40 H 4.407657 5.370388 6.374748 5.585172 7.370606 41 O 4.389697 5.171924 6.524833 4.831302 7.394001 42 H 4.409478 5.402147 6.773907 5.158799 7.723569 6 7 8 9 10 6 C 0.000000 7 C 1.386375 0.000000 8 O 4.095107 5.062730 0.000000 9 Si 4.916522 5.958933 1.606167 0.000000 10 H 4.945866 5.418849 2.175828 2.883843 0.000000 11 C 4.971208 5.628086 2.493241 3.995800 2.974877 12 C 5.233664 5.312693 3.659445 4.945959 2.362714 13 C 4.406110 5.450692 2.910688 1.859510 4.012209 14 C 4.812258 5.984050 3.880569 2.858222 5.323137 15 C 4.262594 5.018136 3.588637 2.827461 4.027672 16 C 5.073240 6.123466 5.083328 4.154607 6.359982 17 C 4.554045 5.181138 4.863002 4.133314 5.319373 18 C 4.953291 5.746350 5.490450 4.661166 6.359164 19 H 5.324257 6.600459 3.992566 2.983256 5.709400 20 H 4.401691 4.949827 3.472672 2.936574 3.312992 21 H 5.734995 6.819870 5.922685 5.004801 7.354594 22 H 4.893818 5.243628 5.581202 4.972107 5.693995 23 H 5.543534 6.206273 6.536915 5.744049 7.352231 24 H 6.188586 6.348666 3.953021 5.064873 2.409409 25 H 5.299128 5.132997 4.304606 5.451846 2.719864 26 C 5.792215 6.162901 3.946635 5.450352 3.840265 27 C 5.461551 5.501803 4.358288 5.853138 3.670372 28 H 2.147646 1.082623 6.086880 6.901980 6.477319 29 H 3.842154 3.367487 4.458357 5.629742 3.512326 30 H 2.133868 3.378142 2.203307 3.061115 3.762774 31 H 6.017706 6.391399 4.616746 6.156452 4.830539 32 H 6.792133 7.170454 4.464752 5.821785 4.117577 33 H 4.765943 4.682510 4.534000 6.080379 4.119331 34 H 4.418098 5.217198 2.529418 4.046849 3.639178 35 H 5.747766 6.527116 2.524507 3.746840 3.144317 36 H 3.377825 2.146303 6.004842 7.030823 5.582700 37 H 1.082571 2.146372 4.604797 5.230726 5.761236 38 H 6.426068 6.324887 5.396333 6.851837 4.500645 39 O 6.026840 6.842428 2.598349 1.647201 2.518812 40 H 6.702429 7.520659 3.483422 2.253309 3.386996 41 O 5.953455 7.154586 2.670372 1.640934 4.286345 42 H 6.353990 7.548989 2.812782 2.246095 4.432847 11 12 13 14 15 11 C 0.000000 12 C 2.607844 0.000000 13 C 5.386123 6.024194 0.000000 14 C 6.269850 7.226693 1.396672 0.000000 15 C 5.922997 5.969945 1.398317 2.397056 0.000000 16 C 7.436115 8.195675 2.424544 1.389208 2.770878 17 C 7.144318 7.108164 2.426740 2.774991 1.387316 18 C 7.821403 8.144412 2.802323 2.405181 2.402303 19 H 6.245348 7.561156 2.146364 1.083671 3.381121 20 H 5.607953 5.247207 2.153325 3.385120 1.085717 21 H 8.208044 9.147243 3.403219 2.146758 3.853895 22 H 7.729832 7.347724 3.405199 3.857817 2.145517 23 H 8.821462 9.063904 3.885281 3.387364 3.384263 24 H 2.882691 1.098059 6.353916 7.601062 6.366958 25 H 3.635315 1.088765 6.287898 7.543286 5.986836 26 C 1.529253 2.414867 6.806589 7.741135 7.193949 27 C 2.490437 1.516516 6.965515 8.024149 7.052231 28 H 6.666228 6.338594 6.212136 6.599137 5.713077 29 H 4.206644 2.477360 5.966547 7.070199 5.499851 30 H 3.559590 4.599376 3.080053 3.579728 3.548718 31 H 2.175435 3.379234 7.446811 8.252342 7.906164 32 H 2.155575 2.784066 7.347553 8.329758 7.766603 33 H 2.884386 2.156500 6.959089 7.931226 6.986974 34 H 1.090696 3.417410 5.230728 5.918219 5.871893 35 H 1.088582 3.287479 5.377314 6.224492 6.080432 36 H 6.077485 4.856566 6.785508 7.606229 6.124595 37 H 5.656547 6.220672 4.490989 4.573063 4.482143 38 H 3.434440 2.193827 7.999629 9.090401 8.032320 39 O 4.529025 4.837345 2.868304 4.051234 3.301018 40 H 5.478449 5.723689 3.051935 4.109291 3.418322 41 O 4.623022 6.161195 2.775524 3.070257 4.068896 42 H 4.273546 6.080165 3.654441 3.963329 4.911780 16 17 18 19 20 16 C 0.000000 17 C 2.403739 0.000000 18 C 1.388024 1.389047 0.000000 19 H 2.143862 3.858641 3.385170 0.000000 20 H 3.856537 2.137922 3.381291 4.283994 0.000000 21 H 1.083020 3.385494 2.145109 2.468116 4.939555 22 H 3.385938 1.082831 2.147114 4.941471 2.458962 23 H 2.146404 2.146355 1.082958 4.279619 4.274007 24 H 8.656173 7.591374 8.652654 7.881319 5.597306 25 H 8.383800 7.011457 8.150369 8.012883 5.154369 26 C 8.858490 8.382110 9.146320 7.758012 6.751001 27 C 9.003967 8.146275 9.059389 8.241205 6.458617 28 H 6.539101 5.641540 6.074866 7.237536 5.726606 29 H 7.674555 6.252972 7.311883 7.649682 4.817295 30 H 4.380697 4.355288 4.719732 3.827331 3.772242 31 H 9.343705 9.037457 9.700934 8.191932 7.555852 32 H 9.516029 9.024616 9.828548 8.305209 7.265518 33 H 8.800227 7.956420 8.812327 8.188479 6.468370 34 H 7.033621 6.993717 7.511878 5.820135 5.734684 35 H 7.495833 7.375306 8.001681 6.074472 5.809721 36 H 7.823290 6.387847 7.258462 8.293954 5.688302 37 H 4.659956 4.571163 4.659660 5.015570 4.859991 38 H 10.066540 9.118585 10.080010 9.314043 7.372636 39 O 5.201909 4.639674 5.442895 4.315692 2.971117 40 H 5.162389 4.629730 5.378808 4.393871 3.175506 41 O 4.448900 5.190336 5.344020 2.605897 4.424871 42 H 5.341939 6.080404 6.259301 3.408415 5.168280 21 22 23 24 25 21 H 0.000000 22 H 4.280976 0.000000 23 H 2.472152 2.473501 0.000000 24 H 9.620052 7.854641 9.613096 0.000000 25 H 9.377321 7.089868 9.001901 1.743713 0.000000 26 C 9.648590 8.855126 10.114127 2.644336 3.424990 27 C 9.874409 8.441066 9.962733 2.141792 2.217768 28 H 7.135923 5.604037 6.361715 7.387236 6.097644 29 H 8.619074 6.243680 8.036354 3.478279 1.908733 30 H 5.094284 5.052125 5.606430 5.312102 5.025275 31 H 10.058777 9.544135 10.642533 3.703947 4.309540 32 H 10.322122 9.500840 10.829742 2.567149 3.790676 33 H 9.634444 8.220825 9.652486 3.056110 2.571315 34 H 7.714290 7.646319 8.478017 3.883797 4.347167 35 H 8.238166 8.039625 9.044780 3.228464 4.333641 36 H 8.641080 6.187881 7.711734 5.892888 4.311583 37 H 5.152256 5.004859 5.150307 7.140938 6.347373 38 H 10.950370 9.352026 10.970838 2.512431 2.624858 39 O 6.126799 5.261005 6.488431 4.668270 5.217833 40 H 6.054427 5.231666 6.380923 5.507355 6.030511 41 O 5.021732 6.159221 6.389433 6.183763 6.825382 42 H 5.866750 7.030374 7.305198 6.023795 6.861863 26 27 28 29 30 26 C 0.000000 27 C 1.536267 0.000000 28 H 7.154722 6.463116 0.000000 29 H 4.225830 3.010245 4.257682 0.000000 30 H 4.792714 4.951710 4.271880 4.284818 0.000000 31 H 1.090096 2.189130 7.308912 4.832500 5.129350 32 H 1.092045 2.147740 8.180283 4.965778 5.656617 33 H 2.171240 1.094285 5.579254 2.586652 4.612718 34 H 2.199322 3.118333 6.198705 4.483784 2.978745 35 H 2.201636 3.355997 7.572747 5.124119 4.055260 36 H 6.174751 5.051882 2.478790 2.424736 4.927372 37 H 6.578641 6.402786 2.479584 4.924722 2.445823 38 H 2.178866 1.090994 7.228606 3.608746 6.035148 39 O 5.772939 6.019728 7.818605 5.808361 4.404767 40 H 6.719379 6.951963 8.450900 6.603006 5.136803 41 O 6.123143 6.856486 8.050125 7.070218 3.913213 42 H 5.721674 6.635305 8.479825 7.259338 4.235820 31 32 33 34 35 31 H 0.000000 32 H 1.756305 0.000000 33 H 2.444635 3.043109 0.000000 34 H 2.381521 3.005884 3.158374 0.000000 35 H 2.814032 2.350172 3.911858 1.743395 0.000000 36 H 6.496357 7.075943 4.242795 5.987240 7.065357 37 H 6.718827 7.581968 5.705225 4.966116 6.344106 38 H 2.630890 2.398403 1.760606 4.101405 4.176299 39 O 6.665834 5.910109 6.459626 4.941620 4.172152 40 H 7.615457 6.814922 7.395811 5.869112 5.071680 41 O 6.675912 6.400474 7.119417 4.514859 4.093529 42 H 6.216293 5.907481 6.972852 4.191690 3.584239 36 37 38 39 40 36 H 0.000000 37 H 4.279230 0.000000 38 H 5.583581 7.387563 0.000000 39 O 7.507902 6.508302 6.878653 0.000000 40 H 8.211945 7.113441 7.787542 0.959857 0.000000 41 O 8.428569 6.053501 7.844593 2.724781 3.026120 42 H 8.756759 6.495805 7.580673 3.150457 3.555482 41 42 41 O 0.000000 42 H 0.959684 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3803998 0.2129268 0.1570642 Leave Link 202 at Sun Mar 4 14:32:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.2677856159 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032304469 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.2645551689 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-11 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 390.002 Ang**2 GePol: Cavity volume = 490.147 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152447170 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.2493104519 Hartrees. Leave Link 301 at Sun Mar 4 14:32:34 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44738 LenP2D= 96710. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 14:32:37 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 14:32:38 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000025 0.000049 Rot= 1.000000 0.000016 -0.000016 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46212270719 Leave Link 401 at Sun Mar 4 14:32:46 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 345. Iteration 1 A*A^-1 deviation from orthogonality is 7.30D-15 for 1373 20. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-09 for 2606 1688. Iteration 2 A*A^-1 deviation from unit magnitude is 1.01D-14 for 1965. Iteration 2 A*A^-1 deviation from orthogonality is 9.55D-15 for 1160 277. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 185. Iteration 2 A^-1*A deviation from orthogonality is 8.88D-16 for 1835 371. E= -1479.00535234680 DIIS: error= 2.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00535234680 IErMin= 1 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.36D-04 OVMax= 1.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00540062293 Delta-E= -0.000048276135 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00540062293 IErMin= 2 ErrMin= 5.19D-05 ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.06D-04 DE=-4.83D-05 OVMax= 4.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00540376659 Delta-E= -0.000003143659 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00540376659 IErMin= 3 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01-0.177D-01 0.103D+01 Coeff: -0.140D-01-0.177D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=3.38D-05 DE=-3.14D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.13D-07 CP: 1.00D+00 1.12D+00 1.08D+00 E= -1479.00540391034 Delta-E= -0.000000143750 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00540391034 IErMin= 4 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.261D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=1.87D-05 DE=-1.44D-07 OVMax= 5.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.93D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.12D-01 E= -1479.00540395609 Delta-E= -0.000000045754 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00540395609 IErMin= 5 ErrMin= 2.13D-06 ErrMax= 2.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.480D-01 0.105D+00 0.255D+00 0.685D+00 Coeff: 0.276D-02-0.480D-01 0.105D+00 0.255D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=5.54D-06 DE=-4.58D-08 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.98D-08 CP: 1.00D+00 1.11D+00 1.20D+00 7.51D-01 8.07D-01 E= -1479.00540395964 Delta-E= -0.000000003547 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00540395964 IErMin= 6 ErrMin= 4.82D-07 ErrMax= 4.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-03-0.725D-02-0.669D-02 0.390D-01 0.235D+00 0.739D+00 Coeff: 0.735D-03-0.725D-02-0.669D-02 0.390D-01 0.235D+00 0.739D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.30D-06 DE=-3.55D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.11D+00 1.20D+00 7.60D-01 8.45D-01 CP: 9.89D-01 E= -1479.00540395990 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00540395990 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.372D-02-0.183D-01-0.182D-01 0.115D-01 0.327D+00 Coeff-Com: 0.694D+00 Coeff: -0.560D-04 0.372D-02-0.183D-01-0.182D-01 0.115D-01 0.327D+00 Coeff: 0.694D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.55D-09 MaxDP=4.13D-07 DE=-2.57D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00540396 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473733517296D+03 PE=-7.581988117781D+03 EE= 2.577999886073D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 14:47:06 2018, MaxMem= 3087007744 cpu: 10258.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 14:47:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54827678D+02 Leave Link 801 at Sun Mar 4 14:47:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 14:47:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 14:47:07 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 14:47:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 14:47:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44738 LenP2D= 96710. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 14:47:29 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 14:47:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 14:52:15 2018, MaxMem= 3087007744 cpu: 3425.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.63833158D-01-1.50188328D-01 1.53359791D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000007140 -0.000030042 -0.000105916 2 6 -0.000026605 0.000022499 -0.000023179 3 6 -0.000139026 0.000226276 -0.000016997 4 6 0.000049307 -0.000157811 -0.000093433 5 6 -0.000163635 0.000235070 0.000017610 6 6 0.000035234 -0.000156319 -0.000064684 7 6 -0.000079098 0.000045279 -0.000056752 8 8 -0.000006562 -0.000007398 -0.000072137 9 14 0.000006397 0.000030602 0.000003209 10 1 0.000000953 -0.000002378 -0.000006580 11 6 0.000002725 -0.000037795 0.000012964 12 6 0.000007435 -0.000037482 -0.000014498 13 6 0.000042356 -0.000011223 0.000026274 14 6 0.000009182 0.000035033 0.000006282 15 6 0.000093278 -0.000064266 0.000055631 16 6 0.000026182 0.000029414 0.000015589 17 6 0.000111388 -0.000071143 0.000065565 18 6 0.000077070 -0.000024228 0.000044965 19 1 -0.000002253 0.000006023 -0.000001320 20 1 0.000009765 -0.000007798 0.000005610 21 1 -0.000000148 0.000004937 0.000000015 22 1 0.000012011 -0.000008852 0.000007217 23 1 0.000007064 -0.000002411 0.000004430 24 1 0.000002985 -0.000006819 -0.000002072 25 1 0.000001484 -0.000002337 -0.000002143 26 6 0.000009557 -0.000066416 0.000072121 27 6 -0.000005777 -0.000040954 0.000062692 28 1 -0.000007811 0.000003911 -0.000003321 29 1 -0.000036353 0.000026079 0.000011040 30 1 0.000025263 -0.000020324 -0.000004740 31 1 -0.000000751 -0.000005010 0.000009758 32 1 0.000003418 -0.000009177 0.000006187 33 1 -0.000003502 0.000000562 0.000004786 34 1 -0.000002130 -0.000000508 0.000001358 35 1 0.000002852 -0.000004784 -0.000000015 36 1 -0.000038265 0.000027280 -0.000002339 37 1 0.000022929 -0.000019316 -0.000015084 38 1 -0.000000537 -0.000005292 0.000008076 39 8 -0.000003774 0.000039733 0.000028125 40 1 0.000001443 0.000002971 0.000005562 41 8 -0.000032411 0.000056990 0.000010949 42 1 -0.000004501 0.000007424 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235070 RMS 0.000051650 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 14:52:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 300 Point Number: 224 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437138 -0.278787 -1.221519 2 6 1.589014 -0.417230 0.610758 3 6 2.741038 -0.004651 1.283369 4 6 0.558062 -0.977608 1.369856 5 6 2.854143 -0.132392 2.660694 6 6 0.673430 -1.112572 2.745775 7 6 1.820122 -0.687140 3.398571 8 8 -0.334644 -0.527319 -1.179931 9 14 -1.664398 0.362570 -1.320022 10 1 1.121356 1.002825 -1.702377 11 6 1.525118 -1.919585 -2.084987 12 6 3.254774 -0.012077 -1.672009 13 6 -2.354011 0.955329 0.301967 14 6 -3.496781 0.391182 0.873373 15 6 -1.699068 1.971311 1.004906 16 6 -3.970388 0.826893 2.104532 17 6 -2.166728 2.410482 2.234975 18 6 -3.305648 1.837076 2.785900 19 1 -4.023006 -0.393621 0.342795 20 1 -0.806518 2.425570 0.585638 21 1 -4.859698 0.380390 2.531961 22 1 -1.644580 3.197408 2.764723 23 1 -3.674001 2.178553 3.745331 24 1 3.205424 0.337304 -2.711831 25 1 3.768261 0.773539 -1.120150 26 6 2.966969 -2.282476 -2.442747 27 6 3.914988 -1.377004 -1.641812 28 1 1.907271 -0.786438 4.473101 29 1 3.572195 0.423698 0.745977 30 1 -0.345347 -1.306716 0.880890 31 1 3.164734 -3.338668 -2.259291 32 1 3.134999 -2.102670 -3.506701 33 1 3.998030 -1.736490 -0.611601 34 1 1.067429 -2.622315 -1.387629 35 1 0.863743 -1.872577 -2.948344 36 1 3.757186 0.204160 3.153658 37 1 -0.144548 -1.546520 3.306632 38 1 4.917827 -1.385997 -2.071348 39 8 -1.248578 1.656924 -2.250082 40 1 -1.918240 2.330737 -2.387395 41 8 -2.877586 -0.512320 -1.994859 42 1 -2.634416 -1.139621 -2.679224 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 24.91999 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. Point Number225 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 14:52:16 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437068 -0.279098 -1.222645 2 6 0 1.588147 -0.416568 0.609680 3 6 0 2.737466 0.001628 1.283347 4 6 0 0.559178 -0.982073 1.367641 5 6 0 2.849907 -0.125780 2.660771 6 6 0 0.674027 -1.116940 2.743606 7 6 0 1.818024 -0.685957 3.397520 8 8 0 -0.334768 -0.527466 -1.181401 9 14 0 -1.664323 0.362930 -1.319977 10 1 0 1.121580 1.002144 -1.704686 11 6 0 1.525182 -1.920604 -2.084622 12 6 0 3.254998 -0.013106 -1.672379 13 6 0 -2.352863 0.955017 0.302694 14 6 0 -3.496511 0.392119 0.873563 15 6 0 -1.696549 1.969564 1.006428 16 6 0 -3.969660 0.827660 2.104956 17 6 0 -2.163722 2.408534 2.236753 18 6 0 -3.303551 1.836399 2.787122 19 1 0 -4.023788 -0.391558 0.342365 20 1 0 -0.803336 2.422903 0.587572 21 1 0 -4.859671 0.382135 2.531948 22 1 0 -1.640503 3.194327 2.767128 23 1 0 -3.671544 2.177738 3.746740 24 1 0 3.206396 0.335114 -2.712631 25 1 0 3.768517 0.772896 -1.121136 26 6 0 2.967234 -2.284294 -2.440801 27 6 0 3.914822 -1.378154 -1.640118 28 1 0 1.904690 -0.785105 4.472102 29 1 0 3.566883 0.434387 0.746790 30 1 0 -0.342292 -1.315177 0.877703 31 1 0 3.164547 -3.340329 -2.255964 32 1 0 3.136200 -2.105764 -3.504825 33 1 0 3.996900 -1.736373 -0.609379 34 1 0 1.066657 -2.622547 -1.387019 35 1 0 0.864524 -1.874136 -2.948558 36 1 0 3.750724 0.215337 3.154669 37 1 0 -0.142263 -1.555085 3.303649 38 1 0 4.918024 -1.387887 -2.068785 39 8 0 -1.248639 1.657735 -2.249498 40 1 0 -1.918034 2.332053 -2.385599 41 8 0 -2.878240 -0.511120 -1.994611 42 1 0 -2.635795 -1.137600 -2.679983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843675 0.000000 3 C 2.837225 1.396299 0.000000 4 C 2.823907 1.397526 2.391592 0.000000 5 C 4.135280 2.425607 1.387865 2.766380 0.000000 6 C 4.124968 2.424825 2.764296 1.387321 2.392428 7 C 4.653664 2.810243 2.405800 2.406821 1.386139 8 O 1.789635 2.630185 3.974110 2.739238 5.006575 9 Si 3.168643 3.861315 5.126752 3.738486 6.038498 10 H 1.404806 2.754400 3.541252 3.700353 4.828721 11 C 1.856154 3.086316 4.062982 3.705688 5.243571 12 C 1.891529 2.854640 3.000729 4.177088 4.353502 13 C 4.267702 4.184142 5.270871 3.656010 5.813558 14 C 5.402298 5.155323 6.259623 4.310583 6.613573 15 C 4.454751 4.079248 4.859007 3.732417 5.272341 16 C 6.444421 5.888394 6.807563 4.932458 6.908290 17 C 5.670670 4.970422 5.542907 4.434608 5.633739 18 C 6.559500 5.809116 6.490117 4.987924 6.459966 19 H 5.681800 5.618354 6.837734 4.733231 7.259017 20 H 3.949317 3.712449 4.345567 3.749508 4.913259 21 H 7.360919 6.775500 7.708455 5.707942 7.727365 22 H 6.120002 5.302578 5.617967 4.923360 5.585535 23 H 7.538485 6.651010 7.202720 5.791678 7.001061 24 H 2.393290 3.771141 4.037196 5.038985 5.404901 25 H 2.559814 3.027302 2.727537 4.424227 3.994281 26 C 2.801093 3.833499 4.375787 4.690282 5.540666 27 C 2.742530 3.376337 3.440438 4.523698 4.604359 28 H 5.736276 3.892856 3.388307 3.389230 2.146874 29 H 2.987281 2.158314 1.078474 3.382026 2.119236 30 H 2.941266 2.146143 3.373935 1.078724 3.845014 31 H 3.663750 4.386950 4.886492 5.047755 5.882738 32 H 3.381139 4.709459 5.246588 5.625358 6.482042 33 H 3.008735 3.005009 2.861684 4.036770 3.821450 34 H 2.378230 3.020778 4.099848 3.246050 5.079215 35 H 2.418827 3.912696 4.993539 4.417984 6.201859 36 H 4.975776 3.398972 2.138739 3.848795 1.082482 37 H 4.960824 3.398237 3.846793 2.137403 3.377764 38 H 3.749989 4.382432 4.233483 5.565361 5.314011 39 O 3.466810 4.530451 5.577878 4.829128 6.640010 40 H 4.407639 5.368419 6.369123 5.586306 7.364784 41 O 4.389948 5.171062 6.522582 4.831395 7.391395 42 H 4.410110 5.402172 6.773313 5.159002 7.722717 6 7 8 9 10 6 C 0.000000 7 C 1.386390 0.000000 8 O 4.095221 5.062228 0.000000 9 Si 4.916361 5.956650 1.606151 0.000000 10 H 4.947538 5.419154 2.175887 2.884068 0.000000 11 C 4.968111 5.627076 2.493202 3.996516 2.974845 12 C 5.232666 5.312391 3.659515 4.946242 2.362890 13 C 4.406032 5.446745 2.910842 1.859494 4.012923 14 C 4.813284 5.981378 3.881382 2.858213 5.324121 15 C 4.261916 5.012119 3.588342 2.827450 4.028385 16 C 5.074759 6.120380 5.084186 4.154603 6.361175 17 C 4.553975 5.174703 4.863018 4.133307 5.320346 18 C 4.954315 5.741550 5.490966 4.661164 6.360355 19 H 5.325561 6.599046 3.993645 2.983238 5.710310 20 H 4.400179 4.942909 3.471814 2.936585 3.313352 21 H 5.737058 6.817745 5.923772 5.004792 7.355871 22 H 4.893325 5.235973 5.581001 4.972103 5.694901 23 H 5.544833 6.201457 6.537490 5.744049 7.353510 24 H 6.188044 6.348552 3.953297 5.065981 2.409842 25 H 5.299394 5.133316 4.304825 5.451913 2.720177 26 C 5.787883 6.161279 3.946613 5.451179 3.840440 27 C 5.457840 5.500317 4.358108 5.853265 3.670448 28 H 2.147637 1.082621 6.086350 6.899567 6.477672 29 H 3.842200 3.367499 4.457125 5.625135 3.508788 30 H 2.133963 3.378218 2.204644 3.064899 3.765851 31 H 6.011809 6.389108 4.616502 6.156962 4.830600 32 H 6.788444 7.169087 4.465081 5.823489 4.118044 33 H 4.761060 4.680397 4.533433 6.079594 4.119058 34 H 4.413964 5.216008 2.528960 4.046704 3.638999 35 H 5.745465 6.526380 2.524810 3.748574 3.144246 36 H 3.377869 2.146308 6.003708 7.026163 5.580753 37 H 1.082566 2.146373 4.605295 5.231957 5.763692 38 H 6.422151 6.323227 5.396258 6.852252 4.500867 39 O 6.027151 6.840038 2.598286 1.647216 2.518840 40 H 6.702468 7.517378 3.483341 2.253301 3.386968 41 O 5.952841 7.152659 2.670360 1.640941 4.286325 42 H 6.353792 7.548280 2.812958 2.246099 4.432558 11 12 13 14 15 11 C 0.000000 12 C 2.607826 0.000000 13 C 5.385880 6.023810 0.000000 14 C 6.270322 7.226957 1.396666 0.000000 15 C 5.921785 5.968652 1.398319 2.397051 0.000000 16 C 7.436317 8.195782 2.424542 1.389207 2.770875 17 C 7.143089 7.106911 2.426740 2.774985 1.387316 18 C 7.820845 8.143856 2.802325 2.405180 2.402304 19 H 6.246544 7.561954 2.146352 1.083670 3.381112 20 H 5.606127 5.245149 2.153341 3.385124 1.085719 21 H 8.208634 9.147701 3.403212 2.146753 3.853892 22 H 7.728102 7.345937 3.405202 3.857813 2.145519 23 H 8.820836 9.063313 3.885282 3.387362 3.384266 24 H 2.882558 1.098064 6.354670 7.602171 6.367236 25 H 3.635354 1.088746 6.287428 7.543503 5.985439 26 C 1.529264 2.414866 6.806125 7.741330 7.192327 27 C 2.490425 1.516498 6.964343 8.023734 7.049745 28 H 6.665134 6.338294 6.207958 6.596083 5.706840 29 H 4.210869 2.479900 5.959166 7.064657 5.488888 30 H 3.553782 4.597696 3.086553 3.586638 3.555293 31 H 2.175430 3.379226 7.445706 8.251957 7.903697 32 H 2.155607 2.784096 7.348156 8.330820 7.766284 33 H 2.884384 2.156395 6.956647 7.929741 6.982848 34 H 1.090697 3.417522 5.229456 5.917849 5.869530 35 H 1.088583 3.287314 5.378320 6.226005 6.080710 36 H 6.079921 4.857810 6.777511 7.599810 6.112694 37 H 5.652207 6.219320 4.493673 4.576888 4.485107 38 H 3.434445 2.193813 7.998682 9.090117 8.030068 39 O 4.530538 4.838132 2.868241 4.050706 3.301350 40 H 5.480092 5.724396 3.051594 4.108171 3.418523 41 O 4.624377 6.161855 2.775462 3.069938 4.068958 42 H 4.275661 6.081217 3.654512 3.963402 4.911851 16 17 18 19 20 16 C 0.000000 17 C 2.403736 0.000000 18 C 1.388023 1.389048 0.000000 19 H 2.143863 3.858635 3.385169 0.000000 20 H 3.856536 2.137909 3.381285 4.283996 0.000000 21 H 1.083020 3.385495 2.145112 2.468111 4.939553 22 H 3.385935 1.082833 2.147113 4.941466 2.458945 23 H 2.146402 2.146359 1.082958 4.279617 4.274000 24 H 8.657225 7.591683 8.653355 7.882678 5.597156 25 H 8.383917 7.010149 8.149826 8.013601 5.152091 26 C 8.858254 8.380266 9.145165 7.759050 6.748773 27 C 9.003125 8.143576 9.057522 8.241671 6.455358 28 H 6.535471 5.634544 6.069367 7.235776 5.719641 29 H 7.668035 6.241560 7.302839 7.646177 4.803993 30 H 4.388132 4.362413 4.727300 3.833154 3.777562 31 H 9.342734 9.034621 9.698841 8.192602 7.552790 32 H 9.516716 9.024067 9.828512 8.306913 7.264742 33 H 8.798180 7.951980 8.808945 8.188149 6.463322 34 H 7.032945 6.991341 7.510285 5.820714 5.731705 35 H 7.497136 7.375567 8.002434 6.076496 5.809519 36 H 7.815444 6.374430 7.247464 8.289777 5.674751 37 H 4.665116 4.575460 4.665051 5.018888 4.861942 38 H 10.065769 9.116008 10.078202 9.314629 7.369689 39 O 5.201370 4.639776 5.442621 4.314951 2.971992 40 H 5.161148 4.629508 5.377953 4.392498 3.176562 41 O 4.448593 5.190314 5.343848 2.605385 4.425085 42 H 5.342011 6.080478 6.259378 3.408473 5.168365 21 22 23 24 25 21 H 0.000000 22 H 4.280978 0.000000 23 H 2.472156 2.473504 0.000000 24 H 9.621292 7.854636 9.613782 0.000000 25 H 9.377811 7.087978 9.001351 1.743700 0.000000 26 C 9.648757 8.852630 10.112803 2.644313 3.424906 27 C 9.874030 8.437597 9.960701 2.141831 2.217603 28 H 7.133248 5.595642 6.356019 7.387132 6.097994 29 H 8.613729 6.230241 8.027067 3.479570 1.909029 30 H 5.101383 5.058746 5.613889 5.311040 5.025352 31 H 10.058276 9.540529 10.640191 3.703941 4.309436 32 H 10.323092 9.499751 10.829542 2.567174 3.790578 33 H 9.633009 8.215407 9.648890 3.056080 2.571086 34 H 7.714128 7.643408 8.476366 3.883747 4.347387 35 H 8.239728 8.039499 9.045475 3.228128 4.333523 36 H 8.634495 6.171702 7.700106 5.893713 4.312041 37 H 5.157740 5.008941 5.156173 7.140169 6.347631 38 H 10.950025 9.348638 10.968806 2.512557 2.624574 39 O 6.126086 5.261293 6.488123 4.670241 5.218045 40 H 6.052906 5.231743 6.379984 5.509492 6.030480 41 O 5.021325 6.159260 6.389241 6.185019 6.825762 42 H 5.866808 7.030449 7.305273 6.025044 6.862595 26 27 28 29 30 26 C 0.000000 27 C 1.536264 0.000000 28 H 7.152957 6.461545 0.000000 29 H 4.232203 3.017233 4.257698 0.000000 30 H 4.785877 4.946353 4.271956 4.284829 0.000000 31 H 1.090095 2.189135 7.306387 4.840134 5.120452 32 H 1.092049 2.147744 8.178761 4.971327 5.650796 33 H 2.171298 1.094294 5.577069 2.595440 4.606236 34 H 2.199333 3.118432 6.197402 4.488777 2.970407 35 H 2.201689 3.355940 7.571930 5.127145 4.050816 36 H 6.178292 5.055306 2.478781 2.424801 4.927456 37 H 6.572627 6.397818 2.479550 4.924763 2.445973 38 H 2.178881 1.090993 7.226806 3.615762 6.029760 39 O 5.774926 6.020738 7.816064 5.802031 4.408974 40 H 6.721574 6.952955 8.447364 6.595249 5.141438 41 O 6.124769 6.857339 8.047972 7.067451 3.915064 42 H 5.724164 6.637000 8.478949 7.258590 4.236605 31 32 33 34 35 31 H 0.000000 32 H 1.756306 0.000000 33 H 2.444735 3.043167 0.000000 34 H 2.381474 3.005857 3.158536 0.000000 35 H 2.814163 2.350234 3.911843 1.743382 0.000000 36 H 6.500870 7.079125 4.247097 5.990386 7.067207 37 H 6.710543 7.576734 5.698888 4.960175 6.340781 38 H 2.630922 2.398428 1.760618 4.101490 4.176278 39 O 6.667600 5.913255 6.459538 4.942194 4.174717 40 H 7.617437 6.818517 7.395505 5.869719 5.074602 41 O 6.677424 6.402900 7.119526 4.515474 4.095865 42 H 6.218985 5.910469 6.974136 4.193445 3.587040 36 37 38 39 40 36 H 0.000000 37 H 4.279245 0.000000 38 H 5.587252 7.382243 0.000000 39 O 7.501943 6.510278 6.880131 0.000000 40 H 8.204259 7.115529 7.789096 0.959853 0.000000 41 O 8.425318 6.053676 7.845760 2.724793 3.026301 42 H 8.755640 6.495834 7.582638 3.150145 3.555324 41 42 41 O 0.000000 42 H 0.959683 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3804361 0.2129978 0.1571373 Leave Link 202 at Sun Mar 4 14:52:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.3913096394 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032317690 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.3880778703 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.56D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 390.012 Ang**2 GePol: Cavity volume = 490.166 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152457124 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.3728321579 Hartrees. Leave Link 301 at Sun Mar 4 14:52:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44737 LenP2D= 96722. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 882 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 14:52:20 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 14:52:20 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000002 -0.000026 0.000048 Rot= 1.000000 0.000015 -0.000015 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46217098476 Leave Link 401 at Sun Mar 4 14:52:28 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 2500 706. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 8.94D-12 for 2647 1684. E= -1479.00537257436 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00537257436 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 3.50D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=6.44D-04 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00542093347 Delta-E= -0.000048359117 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00542093347 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.06D-04 DE=-4.84D-05 OVMax= 4.69D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00542408573 Delta-E= -0.000003152255 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00542408573 IErMin= 3 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01-0.143D-01 0.103D+01 Coeff: -0.143D-01-0.143D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.87D-07 MaxDP=3.44D-05 DE=-3.15D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.23D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00542422961 Delta-E= -0.000000143882 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00542422961 IErMin= 4 ErrMin= 6.51D-06 ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 7.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.111D+00 0.514D+00 0.594D+00 Coeff: 0.257D-02-0.111D+00 0.514D+00 0.594D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.89D-05 DE=-1.44D-07 OVMax= 6.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.11D-01 E= -1479.00542427677 Delta-E= -0.000000047160 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00542427677 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.483D-01 0.106D+00 0.255D+00 0.685D+00 Coeff: 0.276D-02-0.483D-01 0.106D+00 0.255D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=5.48D-06 DE=-4.72D-08 OVMax= 1.75D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.03D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.50D-01 8.07D-01 E= -1479.00542428041 Delta-E= -0.000000003643 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00542428041 IErMin= 6 ErrMin= 4.86D-07 ErrMax= 4.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-03-0.760D-02-0.592D-02 0.400D-01 0.238D+00 0.735D+00 Coeff: 0.755D-03-0.760D-02-0.592D-02 0.400D-01 0.238D+00 0.735D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=1.33D-06 DE=-3.64D-09 OVMax= 4.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.11D+00 1.20D+00 7.58D-01 8.46D-01 CP: 9.86D-01 E= -1479.00542428066 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00542428066 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-04 0.369D-02-0.182D-01-0.180D-01 0.120D-01 0.325D+00 Coeff-Com: 0.695D+00 Coeff: -0.524D-04 0.369D-02-0.182D-01-0.180D-01 0.120D-01 0.325D+00 Coeff: 0.695D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.80D-09 MaxDP=4.22D-07 DE=-2.44D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00542428 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473733576264D+03 PE=-7.582236690589D+03 EE= 2.578124857887D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 15:06:46 2018, MaxMem= 3087007744 cpu: 10241.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 15:06:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54945068D+02 Leave Link 801 at Sun Mar 4 15:06:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 15:06:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 15:06:47 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 15:06:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 15:06:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44737 LenP2D= 96722. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 15:07:10 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 15:07:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 15:11:57 2018, MaxMem= 3087007744 cpu: 3433.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.64131998D-01-1.50153979D-01 1.53921817D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005140 -0.000030012 -0.000107422 2 6 -0.000026436 0.000023277 -0.000023920 3 6 -0.000143515 0.000234108 -0.000016158 4 6 0.000051683 -0.000161467 -0.000094792 5 6 -0.000167959 0.000241466 0.000018345 6 6 0.000037757 -0.000159841 -0.000066666 7 6 -0.000080855 0.000046014 -0.000057147 8 8 -0.000005758 -0.000006181 -0.000072707 9 14 0.000007623 0.000032188 0.000003500 10 1 0.000001080 -0.000002419 -0.000006710 11 6 0.000002355 -0.000038234 0.000013326 12 6 0.000008767 -0.000039432 -0.000014230 13 6 0.000042711 -0.000011683 0.000026816 14 6 0.000010626 0.000033321 0.000007140 15 6 0.000092815 -0.000064169 0.000055999 16 6 0.000027323 0.000027144 0.000016450 17 6 0.000110610 -0.000071521 0.000065914 18 6 0.000077172 -0.000025670 0.000045600 19 1 -0.000002090 0.000005790 -0.000001255 20 1 0.000009621 -0.000007711 0.000005623 21 1 0.000000037 0.000004670 0.000000106 22 1 0.000011855 -0.000008789 0.000007213 23 1 0.000007054 -0.000002542 0.000004464 24 1 0.000003153 -0.000006929 -0.000002075 25 1 0.000001631 -0.000002289 -0.000002063 26 6 0.000008645 -0.000067600 0.000071854 27 6 -0.000006000 -0.000043405 0.000063059 28 1 -0.000008017 0.000003899 -0.000003375 29 1 -0.000036955 0.000026419 0.000011048 30 1 0.000025731 -0.000021125 -0.000004972 31 1 -0.000000842 -0.000005316 0.000009631 32 1 0.000003311 -0.000009146 0.000005962 33 1 -0.000003547 0.000000242 0.000004875 34 1 -0.000002013 -0.000000640 0.000001296 35 1 0.000002690 -0.000004829 -0.000000044 36 1 -0.000039416 0.000027787 -0.000002521 37 1 0.000022849 -0.000020264 -0.000014890 38 1 -0.000000662 -0.000005591 0.000008225 39 8 -0.000001352 0.000039385 0.000029648 40 1 -0.000000514 0.000005116 0.000005320 41 8 -0.000031683 0.000058680 0.000010674 42 1 -0.000004345 0.000007300 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241466 RMS 0.000052752 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 15:11:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 300 Point Number: 225 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437068 -0.279098 -1.222645 2 6 1.588147 -0.416568 0.609680 3 6 2.737466 0.001628 1.283347 4 6 0.559178 -0.982073 1.367641 5 6 2.849907 -0.125780 2.660771 6 6 0.674027 -1.116940 2.743606 7 6 1.818024 -0.685957 3.397520 8 8 -0.334768 -0.527466 -1.181401 9 14 -1.664323 0.362930 -1.319977 10 1 1.121580 1.002144 -1.704686 11 6 1.525182 -1.920604 -2.084622 12 6 3.254998 -0.013106 -1.672379 13 6 -2.352863 0.955017 0.302694 14 6 -3.496511 0.392119 0.873563 15 6 -1.696549 1.969564 1.006428 16 6 -3.969660 0.827660 2.104956 17 6 -2.163722 2.408534 2.236753 18 6 -3.303551 1.836399 2.787122 19 1 -4.023788 -0.391558 0.342365 20 1 -0.803336 2.422903 0.587572 21 1 -4.859671 0.382135 2.531948 22 1 -1.640503 3.194327 2.767128 23 1 -3.671544 2.177738 3.746740 24 1 3.206396 0.335114 -2.712631 25 1 3.768517 0.772896 -1.121136 26 6 2.967234 -2.284294 -2.440801 27 6 3.914822 -1.378154 -1.640118 28 1 1.904690 -0.785105 4.472102 29 1 3.566883 0.434387 0.746790 30 1 -0.342292 -1.315177 0.877703 31 1 3.164547 -3.340329 -2.255964 32 1 3.136200 -2.105764 -3.504825 33 1 3.996900 -1.736373 -0.609379 34 1 1.066657 -2.622547 -1.387019 35 1 0.864524 -1.874136 -2.948558 36 1 3.750724 0.215337 3.154669 37 1 -0.142263 -1.555085 3.303649 38 1 4.918024 -1.387887 -2.068785 39 8 -1.248639 1.657735 -2.249498 40 1 -1.918034 2.332053 -2.385599 41 8 -2.878240 -0.511120 -1.994611 42 1 -2.635795 -1.137600 -2.679983 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.03149 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. Point Number226 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 15:11:57 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437020 -0.279404 -1.223763 2 6 0 1.587291 -0.415894 0.608611 3 6 0 2.733853 0.007957 1.283344 4 6 0 0.560343 -0.986545 1.365430 5 6 0 2.845629 -0.119141 2.660863 6 6 0 0.674668 -1.121318 2.741440 7 6 0 1.815929 -0.684775 3.396478 8 8 0 -0.334874 -0.527585 -1.182852 9 14 0 -1.664234 0.363300 -1.319930 10 1 0 1.121843 1.001468 -1.706995 11 6 0 1.525234 -1.921612 -2.084260 12 6 0 3.255253 -0.014163 -1.672734 13 6 0 -2.351726 0.954700 0.303419 14 6 0 -3.496211 0.392990 0.873768 15 6 0 -1.694095 1.967858 1.007926 16 6 0 -3.968919 0.828350 2.105394 17 6 0 -2.160802 2.406618 2.238503 18 6 0 -3.301499 1.835696 2.788335 19 1 0 -4.024498 -0.389595 0.341968 20 1 0 -0.800248 2.420316 0.589470 21 1 0 -4.859597 0.383758 2.531964 22 1 0 -1.636557 3.191317 2.769487 23 1 0 -3.669146 2.176891 3.748137 24 1 0 3.207410 0.332928 -2.713405 25 1 0 3.768836 0.772187 -1.122085 26 6 0 2.967472 -2.286105 -2.438907 27 6 0 3.914650 -1.379347 -1.638450 28 1 0 1.902113 -0.783788 4.471110 29 1 0 3.561482 0.445169 0.747633 30 1 0 -0.339154 -1.323672 0.874512 31 1 0 3.164321 -3.341993 -2.252749 32 1 0 3.137355 -2.108797 -3.502994 33 1 0 3.995754 -1.736334 -0.607197 34 1 0 1.065899 -2.622776 -1.386403 35 1 0 0.865264 -1.875682 -2.948751 36 1 0 3.744184 0.226545 3.155701 37 1 0 -0.139901 -1.563684 3.300665 38 1 0 4.918215 -1.389830 -2.066245 39 8 0 -1.248690 1.658562 -2.248903 40 1 0 -1.917817 2.333401 -2.383762 41 8 0 -2.878862 -0.509920 -1.994377 42 1 0 -2.637128 -1.135575 -2.680753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843586 0.000000 3 C 2.837242 1.396251 0.000000 4 C 2.823567 1.397512 2.391636 0.000000 5 C 4.135237 2.425534 1.387879 2.766419 0.000000 6 C 4.124662 2.424761 2.764336 1.387314 2.392473 7 C 4.653443 2.810120 2.405785 2.406807 1.386130 8 O 1.789658 2.629931 3.973162 2.739671 5.005655 9 Si 3.168611 3.859901 5.123131 3.739248 6.034760 10 H 1.404807 2.754558 3.539459 3.702334 4.827566 11 C 1.856093 3.085870 4.065065 3.702124 5.244858 12 C 1.891534 2.854474 3.001790 4.175944 4.354179 13 C 4.267305 4.181809 5.264949 3.657382 5.807166 14 C 5.402640 5.154280 6.255374 4.312827 6.608701 15 C 4.453595 4.075442 4.850133 3.733470 5.262781 16 C 6.444733 5.887272 6.802644 4.935139 6.902489 17 C 5.669773 4.967024 5.533855 4.436264 5.623362 18 C 6.559279 5.806990 6.483140 4.990344 6.451731 19 H 5.682590 5.618182 6.835170 4.735460 7.255968 20 H 3.947363 3.707398 4.334837 3.749670 4.902238 21 H 7.361567 6.775036 7.704594 5.710892 7.722697 22 H 6.118728 5.298543 5.607396 4.924661 5.573234 23 H 7.538310 6.649007 7.195685 5.794239 6.992584 24 H 2.393379 3.771115 4.037804 5.038339 5.405368 25 H 2.559990 3.027538 2.727879 4.424398 3.994681 26 C 2.801019 3.832748 4.378636 4.685734 5.542403 27 C 2.742352 3.375519 3.443222 4.519842 4.605976 28 H 5.736052 3.892731 3.388289 3.389205 2.146852 29 H 2.987432 2.158283 1.078476 3.382058 2.119279 30 H 2.940756 2.146149 3.373982 1.078772 3.845100 31 H 3.663581 4.385938 4.889930 5.041830 5.884889 32 H 3.381229 4.708918 5.249047 5.621565 6.483592 33 H 3.008308 3.003738 2.865151 4.031810 3.823390 34 H 2.378145 3.020308 4.102484 3.241207 5.080944 35 H 2.418799 3.912433 4.995032 4.415393 6.202826 36 H 4.975812 3.398909 2.138755 3.848832 1.082480 37 H 4.960495 3.398201 3.846830 2.137420 3.377787 38 H 3.749872 4.381605 4.236153 5.561482 5.315620 39 O 3.466939 4.528968 5.573321 4.830382 6.635472 40 H 4.407639 5.366443 6.363442 5.587465 7.358915 41 O 4.390195 5.170195 6.520293 4.831521 7.388760 42 H 4.410728 5.402182 6.772678 5.159227 7.721828 6 7 8 9 10 6 C 0.000000 7 C 1.386406 0.000000 8 O 4.095335 5.061712 0.000000 9 Si 4.916226 5.954368 1.606133 0.000000 10 H 4.949219 5.419466 2.175949 2.884320 0.000000 11 C 4.965010 5.626079 2.493161 3.997216 2.974803 12 C 5.231649 5.312089 3.659590 4.946545 2.363074 13 C 4.406002 5.442815 2.910990 1.859479 4.013681 14 C 4.814308 5.978668 3.882164 2.858204 5.325130 15 C 4.261351 5.006187 3.588067 2.827439 4.029171 16 C 5.076284 6.117263 5.085018 4.154598 6.362400 17 C 4.554027 5.168365 4.863048 4.133301 5.321387 18 C 4.955405 5.736783 5.491474 4.661162 6.361595 19 H 5.326823 6.597556 3.994677 2.983220 5.711229 20 H 4.398810 4.936119 3.470997 2.936596 3.313806 21 H 5.739096 6.815555 5.924823 5.004783 7.357171 22 H 4.892992 5.228467 5.580824 4.972100 5.695885 23 H 5.546201 6.196680 6.538059 5.744048 7.354840 24 H 6.187483 6.348433 3.953587 5.067111 2.410269 25 H 5.299629 5.133615 4.305059 5.452026 2.720526 26 C 5.783570 6.159711 3.946588 5.451987 3.840596 27 C 5.454127 5.498870 4.357927 5.853395 3.670525 28 H 2.147628 1.082619 6.085806 6.897157 6.478035 29 H 3.842245 3.367508 4.455852 5.620465 3.505212 30 H 2.134058 3.378296 2.206019 3.068759 3.768948 31 H 6.005971 6.386919 4.616268 6.157458 4.830654 32 H 6.784755 7.167756 4.465385 5.825143 4.118452 33 H 4.756178 4.678336 4.532857 6.078809 4.118796 34 H 4.409822 5.214820 2.528522 4.046566 3.638826 35 H 5.743141 6.525638 2.525093 3.750261 3.144167 36 H 3.377910 2.146310 6.002539 7.021464 5.578798 37 H 1.082563 2.146376 4.605805 5.233236 5.766165 38 H 6.418227 6.321600 5.396184 6.852671 4.501090 39 O 6.027484 6.837649 2.598223 1.647232 2.518901 40 H 6.702519 7.514082 3.483265 2.253296 3.386974 41 O 5.952256 7.150731 2.670348 1.640948 4.286318 42 H 6.353611 7.547560 2.813135 2.246105 4.432270 11 12 13 14 15 11 C 0.000000 12 C 2.607812 0.000000 13 C 5.385630 6.023462 0.000000 14 C 6.270744 7.227221 1.396661 0.000000 15 C 5.920615 5.967445 1.398320 2.397046 0.000000 16 C 7.436479 8.195898 2.424539 1.389206 2.770873 17 C 7.141899 7.105745 2.426740 2.774981 1.387316 18 C 7.820288 8.143348 2.802326 2.405178 2.402305 19 H 6.247655 7.562721 2.146341 1.083669 3.381104 20 H 5.604377 5.243219 2.153356 3.385128 1.085720 21 H 8.209162 9.148149 3.403205 2.146747 3.853890 22 H 7.726438 7.344266 3.405204 3.857810 2.145521 23 H 8.820214 9.062774 3.885284 3.387360 3.384269 24 H 2.882444 1.098069 6.355456 7.603285 6.367578 25 H 3.635393 1.088727 6.287023 7.543748 5.984162 26 C 1.529274 2.414863 6.805662 7.741484 7.190763 27 C 2.490403 1.516479 6.963197 8.023297 7.047348 28 H 6.664050 6.337991 6.203799 6.592994 5.700693 29 H 4.215160 2.482526 5.951721 7.059013 5.477904 30 H 3.547930 4.595981 3.093149 3.593597 3.561998 31 H 2.175425 3.379222 7.444618 8.251539 7.901312 32 H 2.155638 2.784106 7.348728 8.331817 7.765979 33 H 2.884356 2.156290 6.954235 7.928229 6.978828 34 H 1.090699 3.417619 5.228192 5.917437 5.867222 35 H 1.088584 3.287176 5.379284 6.227438 6.080988 36 H 6.082393 4.859092 6.769478 7.593302 6.100818 37 H 5.647850 6.217941 4.496433 4.580745 4.488202 38 H 3.434448 2.193799 7.997761 9.089813 8.027904 39 O 4.532043 4.838955 2.868181 4.050197 3.301664 40 H 5.481737 5.725144 3.051236 4.107070 3.418658 41 O 4.625691 6.162515 2.775401 3.069629 4.069015 42 H 4.277724 6.082255 3.654584 3.963477 4.911920 16 17 18 19 20 16 C 0.000000 17 C 2.403734 0.000000 18 C 1.388021 1.389049 0.000000 19 H 2.143864 3.858629 3.385168 0.000000 20 H 3.856534 2.137898 3.381279 4.283999 0.000000 21 H 1.083020 3.385496 2.145116 2.468106 4.939552 22 H 3.385933 1.082834 2.147113 4.941462 2.458929 23 H 2.146400 2.146363 1.082958 4.279616 4.273993 24 H 8.658288 7.592053 8.654094 7.884024 5.597096 25 H 8.384070 7.008960 8.149361 8.014315 5.149979 26 C 8.857992 8.378485 9.144031 7.760004 6.746642 27 C 9.002275 8.140971 9.055702 8.242071 6.452235 28 H 6.531815 5.627654 6.063910 7.233942 5.712807 29 H 7.661415 6.230129 7.293734 7.642545 4.790711 30 H 4.395619 4.369661 4.734957 3.838992 3.783028 31 H 9.341749 9.031877 9.696794 8.193187 7.549849 32 H 9.517351 9.023537 9.828463 8.308521 7.264010 33 H 8.796122 7.947656 8.805620 8.187738 6.458435 34 H 7.032234 6.989016 7.508700 5.821212 5.728818 35 H 7.498366 7.375824 8.003149 6.078409 5.809349 36 H 7.807513 6.361039 7.236434 8.285478 5.661275 37 H 4.670319 4.579904 4.670543 5.022197 4.864041 38 H 10.064991 9.113526 10.076442 9.315153 7.366876 39 O 5.200846 4.639865 5.442350 4.314241 2.972831 40 H 5.159915 4.629227 5.377070 4.391175 3.177518 41 O 4.448294 5.190287 5.343676 2.604894 4.425289 42 H 5.342085 6.080551 6.259454 3.408537 5.168447 21 22 23 24 25 21 H 0.000000 22 H 4.280981 0.000000 23 H 2.472161 2.473507 0.000000 24 H 9.622530 7.854712 9.614507 0.000000 25 H 9.378316 7.086241 9.000880 1.743687 0.000000 26 C 9.648873 8.850232 10.111506 2.644286 3.424814 27 C 9.873617 8.434263 9.958721 2.141869 2.217429 28 H 7.130510 5.587411 6.350373 7.387022 6.098323 29 H 8.608263 6.216819 8.017723 3.480911 1.909393 30 H 5.108510 5.065502 5.621433 5.309951 5.025396 31 H 10.057731 9.537056 10.637903 3.703931 4.309329 32 H 10.323991 9.498709 10.829334 2.567173 3.790457 33 H 9.631530 8.210157 9.645359 3.056050 2.570852 34 H 7.713907 7.640574 8.474725 3.883707 4.347586 35 H 8.241198 8.039393 9.046134 3.227846 4.333434 36 H 8.627793 6.155600 7.688452 5.894560 4.312515 37 H 5.163232 5.013200 5.162142 7.139374 6.347853 38 H 10.949647 9.345387 10.966828 2.512681 2.624277 39 O 6.125396 5.261560 6.487817 4.672247 5.218328 40 H 6.051409 5.231740 6.379016 5.511670 6.030526 41 O 5.020930 6.159292 6.389051 6.186282 6.826168 42 H 5.866870 7.030523 7.305349 6.026291 6.863335 26 27 28 29 30 26 C 0.000000 27 C 1.536258 0.000000 28 H 7.151244 6.460010 0.000000 29 H 4.238719 3.024397 4.257713 0.000000 30 H 4.778996 4.940944 4.272033 4.284841 0.000000 31 H 1.090094 2.189141 7.303962 4.847950 5.111528 32 H 1.092052 2.147745 8.177274 4.976992 5.644917 33 H 2.171353 1.094304 5.574933 2.604440 4.599693 34 H 2.199339 3.118498 6.196095 4.493810 2.962023 35 H 2.201742 3.355889 7.571105 5.130224 4.046316 36 H 6.181936 5.058837 2.478770 2.424865 4.927540 37 H 6.566609 6.392826 2.479516 4.924805 2.446125 38 H 2.178896 1.090991 7.225038 3.622962 6.024314 39 O 5.776896 6.021763 7.813527 5.795628 4.413241 40 H 6.723759 6.953968 8.443815 6.587396 5.146136 41 O 6.126341 6.858162 8.045821 7.064619 3.916993 42 H 5.726583 6.638646 8.478066 7.257778 4.237449 31 32 33 34 35 31 H 0.000000 32 H 1.756307 0.000000 33 H 2.444844 3.043225 0.000000 34 H 2.381428 3.005838 3.158638 0.000000 35 H 2.814276 2.350303 3.911811 1.743369 0.000000 36 H 6.505539 7.082393 4.251539 5.993543 7.069079 37 H 6.702288 7.571481 5.692524 4.954214 6.337421 38 H 2.630945 2.398463 1.760631 4.101546 4.176276 39 O 6.669350 5.916344 6.459467 4.942781 4.177257 40 H 7.619409 6.822065 7.395218 5.870347 5.077513 41 O 6.678880 6.405247 7.119600 4.516074 4.098123 42 H 6.221597 5.913365 6.975361 4.195178 3.589754 36 37 38 39 40 36 H 0.000000 37 H 4.279258 0.000000 38 H 5.591041 7.376889 0.000000 39 O 7.495946 6.512295 6.881626 0.000000 40 H 8.196508 7.117652 7.790674 0.959857 0.000000 41 O 8.422020 6.053908 7.846898 2.724804 3.026500 42 H 8.754468 6.495905 7.584555 3.149834 3.555194 41 42 41 O 0.000000 42 H 0.959682 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3804709 0.2130677 0.1572101 Leave Link 202 at Sun Mar 4 15:11:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.5119862352 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032330859 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.5087531493 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.88D-10 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 390.020 Ang**2 GePol: Cavity volume = 490.183 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152469803 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.4935061690 Hartrees. Leave Link 301 at Sun Mar 4 15:11:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44739 LenP2D= 96725. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.25D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 15:12:01 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 15:12:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000027 0.000047 Rot= 1.000000 0.000014 -0.000015 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46222075051 Leave Link 401 at Sun Mar 4 15:12:09 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 9.08D-15 for 1325 1188. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-12 for 2648 1683. E= -1479.00539321945 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00539321945 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=6.52D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00544169929 Delta-E= -0.000048479833 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00544169929 IErMin= 2 ErrMin= 5.34D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.07D-04 DE=-4.85D-05 OVMax= 4.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.09D+00 E= -1479.00544486196 Delta-E= -0.000003162671 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00544486196 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01-0.126D-01 0.103D+01 Coeff: -0.145D-01-0.126D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=3.49D-05 DE=-3.16D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.32D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00544500624 Delta-E= -0.000000144286 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00544500624 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.254D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.90D-05 DE=-1.44D-07 OVMax= 6.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.09D-01 E= -1479.00544505431 Delta-E= -0.000000048070 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00544505431 IErMin= 5 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-02-0.487D-01 0.107D+00 0.256D+00 0.683D+00 Coeff: 0.277D-02-0.487D-01 0.107D+00 0.256D+00 0.683D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=5.42D-06 DE=-4.81D-08 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.48D-01 8.06D-01 E= -1479.00544505840 Delta-E= -0.000000004088 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00544505840 IErMin= 6 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-03-0.787D-02-0.534D-02 0.411D-01 0.240D+00 0.731D+00 Coeff: 0.770D-03-0.787D-02-0.534D-02 0.411D-01 0.240D+00 0.731D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.35D-06 DE=-4.09D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.11D+00 1.20D+00 7.56D-01 8.45D-01 CP: 9.83D-01 E= -1479.00544505852 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00544505852 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-04 0.366D-02-0.182D-01-0.179D-01 0.123D-01 0.322D+00 Coeff-Com: 0.698D+00 Coeff: -0.499D-04 0.366D-02-0.182D-01-0.179D-01 0.123D-01 0.322D+00 Coeff: 0.698D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.99D-09 MaxDP=4.50D-07 DE=-1.15D-10 OVMax= 1.50D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00544506 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0036 KE= 1.473733613496D+03 PE=-7.582479567419D+03 EE= 2.578247002695D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 15:26:23 2018, MaxMem= 3087007744 cpu: 10189.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 15:26:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55052513D+02 Leave Link 801 at Sun Mar 4 15:26:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 15:26:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 15:26:24 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 15:26:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 15:26:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44739 LenP2D= 96725. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 15:26:47 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 15:26:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 15:31:33 2018, MaxMem= 3087007744 cpu: 3427.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.64447259D-01-1.50125212D-01 1.54502856D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003188 -0.000030279 -0.000109056 2 6 -0.000026601 0.000024393 -0.000024631 3 6 -0.000149247 0.000240552 -0.000014614 4 6 0.000053790 -0.000166088 -0.000096621 5 6 -0.000173487 0.000247958 0.000018295 6 6 0.000039345 -0.000164162 -0.000068085 7 6 -0.000082989 0.000046831 -0.000057436 8 8 -0.000004954 -0.000005030 -0.000073357 9 14 0.000008840 0.000033746 0.000003968 10 1 0.000001226 -0.000002442 -0.000006869 11 6 0.000001963 -0.000038777 0.000013528 12 6 0.000010210 -0.000041488 -0.000014008 13 6 0.000043125 -0.000012003 0.000027413 14 6 0.000012045 0.000031755 0.000007930 15 6 0.000092501 -0.000064084 0.000056401 16 6 0.000028471 0.000025039 0.000017322 17 6 0.000109909 -0.000071985 0.000066388 18 6 0.000077362 -0.000027089 0.000046242 19 1 -0.000001907 0.000005610 -0.000001197 20 1 0.000009389 -0.000007674 0.000005668 21 1 0.000000210 0.000004437 0.000000185 22 1 0.000011706 -0.000008785 0.000007221 23 1 0.000007046 -0.000002670 0.000004515 24 1 0.000003348 -0.000007111 -0.000001965 25 1 0.000001824 -0.000002782 -0.000001590 26 6 0.000007680 -0.000068997 0.000071512 27 6 -0.000006325 -0.000046103 0.000063467 28 1 -0.000008157 0.000003985 -0.000003400 29 1 -0.000036031 0.000028475 0.000009601 30 1 0.000026603 -0.000021432 -0.000004812 31 1 -0.000000950 -0.000005610 0.000009509 32 1 0.000003213 -0.000009145 0.000005793 33 1 -0.000003676 0.000000061 0.000005049 34 1 -0.000001958 -0.000000808 0.000001180 35 1 0.000002559 -0.000004879 -0.000000071 36 1 -0.000039257 0.000029087 -0.000002064 37 1 0.000023643 -0.000020595 -0.000015314 38 1 -0.000000777 -0.000005922 0.000008382 39 8 -0.000004258 0.000044972 0.000030557 40 1 0.000002897 0.000001615 0.000005852 41 8 -0.000030810 0.000059862 0.000010170 42 1 -0.000004333 0.000007566 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247958 RMS 0.000053961 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 15:31:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 300 Point Number: 226 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437020 -0.279404 -1.223763 2 6 1.587291 -0.415894 0.608611 3 6 2.733853 0.007957 1.283344 4 6 0.560343 -0.986545 1.365430 5 6 2.845629 -0.119141 2.660863 6 6 0.674668 -1.121318 2.741440 7 6 1.815929 -0.684775 3.396478 8 8 -0.334874 -0.527585 -1.182852 9 14 -1.664234 0.363300 -1.319930 10 1 1.121843 1.001468 -1.706995 11 6 1.525234 -1.921612 -2.084260 12 6 3.255253 -0.014163 -1.672734 13 6 -2.351726 0.954700 0.303419 14 6 -3.496211 0.392990 0.873768 15 6 -1.694095 1.967858 1.007926 16 6 -3.968919 0.828350 2.105394 17 6 -2.160802 2.406618 2.238503 18 6 -3.301499 1.835696 2.788335 19 1 -4.024498 -0.389595 0.341968 20 1 -0.800248 2.420316 0.589470 21 1 -4.859597 0.383758 2.531964 22 1 -1.636557 3.191317 2.769487 23 1 -3.669146 2.176891 3.748137 24 1 3.207410 0.332928 -2.713405 25 1 3.768836 0.772187 -1.122085 26 6 2.967472 -2.286105 -2.438907 27 6 3.914650 -1.379347 -1.638450 28 1 1.902113 -0.783788 4.471110 29 1 3.561482 0.445169 0.747633 30 1 -0.339154 -1.323672 0.874512 31 1 3.164321 -3.341993 -2.252749 32 1 3.137355 -2.108797 -3.502994 33 1 3.995754 -1.736334 -0.607197 34 1 1.065899 -2.622776 -1.386403 35 1 0.865264 -1.875682 -2.948751 36 1 3.744184 0.226545 3.155701 37 1 -0.139901 -1.563684 3.300665 38 1 4.918215 -1.389830 -2.066245 39 8 -1.248690 1.658562 -2.248903 40 1 -1.917817 2.333401 -2.383762 41 8 -2.878862 -0.509920 -1.994377 42 1 -2.637128 -1.135575 -2.680753 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.14298 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. Point Number227 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 15:31:33 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.436992 -0.279708 -1.224873 2 6 0 1.586446 -0.415210 0.607552 3 6 0 2.730200 0.014333 1.283353 4 6 0 0.561556 -0.991026 1.363224 5 6 0 2.841315 -0.112476 2.660967 6 6 0 0.675355 -1.125701 2.739280 7 6 0 1.813841 -0.683592 3.395444 8 8 0 -0.334962 -0.527676 -1.184280 9 14 0 -1.664134 0.363681 -1.319877 10 1 0 1.122146 1.000793 -1.709307 11 6 0 1.525273 -1.922611 -2.083908 12 6 0 3.255540 -0.015252 -1.673069 13 6 0 -2.350602 0.954378 0.304143 14 6 0 -3.495885 0.393800 0.873990 15 6 0 -1.691708 1.966191 1.009403 16 6 0 -3.968166 0.828969 2.105846 17 6 0 -2.157964 2.404734 2.240227 18 6 0 -3.299492 1.834971 2.789539 19 1 0 -4.025140 -0.387730 0.341603 20 1 0 -0.797256 2.417812 0.591330 21 1 0 -4.859483 0.385267 2.532009 22 1 0 -1.632738 3.188378 2.771802 23 1 0 -3.666806 2.176016 3.749522 24 1 0 3.208473 0.330749 -2.714143 25 1 0 3.769220 0.771396 -1.122980 26 6 0 2.967681 -2.287911 -2.437068 27 6 0 3.914471 -1.380590 -1.636808 28 1 0 1.899547 -0.782476 4.470124 29 1 0 3.555989 0.456067 0.748494 30 1 0 -0.335937 -1.332184 0.871325 31 1 0 3.164050 -3.343664 -2.249647 32 1 0 3.138464 -2.111772 -3.501209 33 1 0 3.994584 -1.736378 -0.605051 34 1 0 1.065147 -2.623005 -1.385796 35 1 0 0.865965 -1.877205 -2.948933 36 1 0 3.737570 0.237804 3.156749 37 1 0 -0.137460 -1.572296 3.297684 38 1 0 4.918400 -1.391832 -2.063724 39 8 0 -1.248729 1.659409 -2.248292 40 1 0 -1.917625 2.334680 -2.382053 41 8 0 -2.879453 -0.508718 -1.994159 42 1 0 -2.638411 -1.133556 -2.681520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843496 0.000000 3 C 2.837260 1.396204 0.000000 4 C 2.823226 1.397499 2.391682 0.000000 5 C 4.135195 2.425460 1.387892 2.766458 0.000000 6 C 4.124355 2.424696 2.764378 1.387306 2.392518 7 C 4.653221 2.809996 2.405772 2.406793 1.386122 8 O 1.789681 2.629662 3.972179 2.740112 5.004703 9 Si 3.168589 3.858488 5.119474 3.740048 6.030996 10 H 1.404809 2.754719 3.537649 3.704329 4.826407 11 C 1.856035 3.085443 4.067192 3.698557 5.246179 12 C 1.891543 2.854307 3.002880 4.174777 4.354871 13 C 4.266934 4.179495 5.259000 3.658813 5.800759 14 C 5.402972 5.153210 6.251056 4.315080 6.603765 15 C 4.452506 4.071714 4.841288 3.734638 5.253267 16 C 6.445044 5.886136 6.797664 4.937839 6.896631 17 C 5.668938 4.963701 5.524832 4.438030 5.613035 18 C 6.559089 5.804893 6.476148 4.992827 6.443492 19 H 5.683344 5.617952 6.832508 4.737663 7.252822 20 H 3.945513 3.702475 4.324182 3.749982 4.891314 21 H 7.362197 6.774534 7.700650 5.713834 7.717945 22 H 6.117538 5.294618 5.596898 4.926097 5.561031 23 H 7.538165 6.647036 7.188640 5.796862 6.984110 24 H 2.393477 3.771085 4.038420 5.037676 5.405835 25 H 2.560174 3.027751 2.728214 4.424528 3.995058 26 C 2.800947 3.832039 4.381582 4.681193 5.544226 27 C 2.742177 3.374730 3.446106 4.515970 4.607672 28 H 5.735828 3.892606 3.388273 3.389180 2.146830 29 H 2.987589 2.158260 1.078486 3.382100 2.119328 30 H 2.940243 2.146154 3.374029 1.078817 3.845184 31 H 3.663430 4.385004 4.893512 5.035943 5.887177 32 H 3.381297 4.708396 5.251575 5.617760 6.485205 33 H 3.007880 3.002501 2.868750 4.026827 3.825436 34 H 2.378068 3.019859 4.105157 3.236367 5.082698 35 H 2.418771 3.912174 4.996552 4.412785 6.203810 36 H 4.975851 3.398848 2.138772 3.848873 1.082483 37 H 4.960162 3.398164 3.846868 2.137437 3.377808 38 H 3.749759 4.380801 4.238920 5.557581 5.317305 39 O 3.467082 4.527483 5.568722 4.831664 6.630901 40 H 4.407669 5.364527 6.357789 5.588716 7.353103 41 O 4.390438 5.169323 6.517966 4.831685 7.386095 42 H 4.411325 5.402169 6.771990 5.159463 7.720892 6 7 8 9 10 6 C 0.000000 7 C 1.386421 0.000000 8 O 4.095448 5.061179 0.000000 9 Si 4.916119 5.952087 1.606114 0.000000 10 H 4.950912 5.419786 2.176014 2.884601 0.000000 11 C 4.961912 5.625099 2.493121 3.997899 2.974748 12 C 5.230610 5.311779 3.659672 4.946870 2.363267 13 C 4.406023 5.438904 2.911132 1.859463 4.014488 14 C 4.815333 5.975926 3.882914 2.858194 5.326169 15 C 4.260899 5.000342 3.587810 2.827427 4.030031 16 C 5.077821 6.114124 5.085822 4.154592 6.363662 17 C 4.554199 5.162124 4.863087 4.133293 5.322499 18 C 4.956562 5.732055 5.491974 4.661158 6.362889 19 H 5.328049 6.595997 3.995662 2.983201 5.712161 20 H 4.397586 4.929462 3.470217 2.936604 3.314360 21 H 5.741116 6.813314 5.925838 5.004773 7.358500 22 H 4.892814 5.221110 5.580669 4.972096 5.696951 23 H 5.547638 6.191948 6.538619 5.744046 7.356224 24 H 6.186902 6.348302 3.953898 5.068270 2.410687 25 H 5.299814 5.133873 4.305306 5.452186 2.720919 26 C 5.779279 6.158197 3.946562 5.452776 3.840730 27 C 5.450411 5.497454 4.357743 5.853525 3.670602 28 H 2.147620 1.082617 6.085247 6.894752 6.478408 29 H 3.842300 3.367528 4.454533 5.615725 3.501586 30 H 2.134151 3.378372 2.207430 3.072691 3.772062 31 H 6.000196 6.384833 4.616046 6.157941 4.830698 32 H 6.781072 7.166460 4.465670 5.826750 4.118799 33 H 4.751290 4.676319 4.532266 6.078019 4.118541 34 H 4.405690 5.213648 2.528105 4.046432 3.638657 35 H 5.740806 6.524899 2.525362 3.751905 3.144070 36 H 3.377956 2.146317 6.001334 7.016725 5.576836 37 H 1.082558 2.146376 4.606326 5.234560 5.768654 38 H 6.414289 6.320000 5.396110 6.853093 4.501312 39 O 6.027836 6.835257 2.598160 1.647248 2.518993 40 H 6.702673 7.510877 3.483183 2.253288 3.387041 41 O 5.951703 7.148805 2.670337 1.640957 4.286323 42 H 6.353438 7.546821 2.813307 2.246109 4.431978 11 12 13 14 15 11 C 0.000000 12 C 2.607801 0.000000 13 C 5.385375 6.023154 0.000000 14 C 6.271120 7.227487 1.396655 0.000000 15 C 5.919487 5.966325 1.398321 2.397041 0.000000 16 C 7.436606 8.196026 2.424536 1.389206 2.770871 17 C 7.140750 7.104664 2.426740 2.774976 1.387315 18 C 7.819736 8.142889 2.802326 2.405176 2.402306 19 H 6.248684 7.563461 2.146330 1.083668 3.381096 20 H 5.602706 5.241418 2.153369 3.385132 1.085721 21 H 8.209635 9.148590 3.403198 2.146742 3.853888 22 H 7.724841 7.342710 3.405206 3.857807 2.145523 23 H 8.819600 9.062286 3.885284 3.387358 3.384272 24 H 2.882358 1.098074 6.356279 7.604412 6.367985 25 H 3.635430 1.088706 6.286683 7.544018 5.983003 26 C 1.529282 2.414857 6.805204 7.741599 7.189259 27 C 2.490372 1.516460 6.962076 8.022838 7.045042 28 H 6.662982 6.337679 6.199663 6.589878 5.694636 29 H 4.219528 2.485232 5.944205 7.053265 5.466889 30 H 3.542050 4.594231 3.099828 3.600597 3.568818 31 H 2.175420 3.379221 7.443547 8.251090 7.899010 32 H 2.155668 2.784097 7.349273 8.332757 7.765691 33 H 2.884302 2.156182 6.951848 7.926685 6.974912 34 H 1.090701 3.417707 5.226940 5.916988 5.864976 35 H 1.088585 3.287061 5.380211 6.228799 6.081267 36 H 6.084911 4.860405 6.761411 7.586711 6.088964 37 H 5.643487 6.216528 4.499263 4.584631 4.491416 38 H 3.434449 2.193784 7.996867 9.089490 8.025831 39 O 4.533539 4.839815 2.868121 4.049706 3.301957 40 H 5.483335 5.725948 3.050958 4.106060 3.418887 41 O 4.626960 6.163177 2.775342 3.069333 4.069066 42 H 4.279721 6.083275 3.654652 3.963550 4.911984 16 17 18 19 20 16 C 0.000000 17 C 2.403731 0.000000 18 C 1.388020 1.389050 0.000000 19 H 2.143865 3.858624 3.385167 0.000000 20 H 3.856533 2.137887 3.381274 4.284001 0.000000 21 H 1.083020 3.385497 2.145119 2.468102 4.939551 22 H 3.385932 1.082835 2.147113 4.941458 2.458914 23 H 2.146398 2.146366 1.082958 4.279616 4.273986 24 H 8.659369 7.592486 8.654872 7.885364 5.597129 25 H 8.384258 7.007886 8.148968 8.015025 5.148034 26 C 8.857708 8.376768 9.142922 7.760879 6.744611 27 C 9.001421 8.138461 9.053929 8.242409 6.449250 28 H 6.528141 5.620867 6.058498 7.232041 5.706105 29 H 7.654696 6.218668 7.284563 7.638787 4.777435 30 H 4.403148 4.377012 4.742686 3.844843 3.788625 31 H 9.340755 9.029224 9.694794 8.193692 7.547033 32 H 9.517942 9.023030 9.828406 8.310039 7.263325 33 H 8.794052 7.943442 8.802347 8.187245 6.453708 34 H 7.031495 6.986748 7.507133 5.821630 5.726029 35 H 7.499533 7.376079 8.003833 6.080219 5.809212 36 H 7.799503 6.347671 7.225373 8.281063 5.647872 37 H 4.675560 4.584477 4.676123 5.025502 4.866277 38 H 10.064210 9.111138 10.074729 9.315617 7.364199 39 O 5.200335 4.639938 5.442076 4.313559 2.973626 40 H 5.158790 4.629054 5.376302 4.389924 3.178544 41 O 4.448005 5.190258 5.343508 2.604424 4.425481 42 H 5.342156 6.080618 6.259526 3.408599 5.168521 21 22 23 24 25 21 H 0.000000 22 H 4.280984 0.000000 23 H 2.472165 2.473509 0.000000 24 H 9.623773 7.854868 9.615271 0.000000 25 H 9.378836 7.084651 9.000484 1.743675 0.000000 26 C 9.648943 8.847933 10.110240 2.644264 3.424712 27 C 9.873173 8.431063 9.956794 2.141907 2.217241 28 H 7.127720 5.579338 6.344779 7.386897 6.098607 29 H 8.602680 6.203401 8.008318 3.482287 1.909795 30 H 5.115660 5.072375 5.629047 5.308839 5.025397 31 H 10.057149 9.533714 10.635671 3.703922 4.309214 32 H 10.324828 9.497716 10.829124 2.567155 3.790314 33 H 9.630007 8.205066 9.641889 3.056019 2.570597 34 H 7.713633 7.637825 8.473103 3.883686 4.347763 35 H 8.242588 8.039307 9.046763 3.227621 4.333368 36 H 8.620984 6.139566 7.676772 5.895418 4.312981 37 H 5.168734 5.017612 5.168199 7.138552 6.348017 38 H 10.949239 9.342272 10.964905 2.512803 2.623961 39 O 6.124725 5.261801 6.487507 4.674292 5.218688 40 H 6.050020 5.231843 6.378167 5.513883 6.030699 41 O 5.020550 6.159319 6.388865 6.187563 6.826602 42 H 5.866930 7.030591 7.305420 6.027546 6.864082 26 27 28 29 30 26 C 0.000000 27 C 1.536249 0.000000 28 H 7.149584 6.458504 0.000000 29 H 4.245389 3.031745 4.257737 0.000000 30 H 4.772083 4.935488 4.272109 4.284859 0.000000 31 H 1.090093 2.189146 7.301642 4.855967 5.102591 32 H 1.092056 2.147744 8.175823 4.982780 5.638996 33 H 2.171406 1.094314 5.572837 2.613668 4.593090 34 H 2.199340 3.118533 6.194802 4.498908 2.953617 35 H 2.201794 3.355844 7.570279 5.133357 4.041781 36 H 6.185690 5.062478 2.478760 2.424934 4.927625 37 H 6.560594 6.387809 2.479481 4.924855 2.446276 38 H 2.178910 1.090989 7.223293 3.630353 6.018815 39 O 5.778847 6.022801 7.810989 5.789133 4.417559 40 H 6.725889 6.954995 8.440366 6.579510 5.150931 41 O 6.127860 6.858955 8.043677 7.061718 3.919001 42 H 5.728923 6.640234 8.477165 7.256892 4.238343 31 32 33 34 35 31 H 0.000000 32 H 1.756309 0.000000 33 H 2.444964 3.043286 0.000000 34 H 2.381383 3.005824 3.158682 0.000000 35 H 2.814374 2.350379 3.911761 1.743355 0.000000 36 H 6.510373 7.085749 4.256124 5.996732 7.070979 37 H 6.694072 7.566218 5.686129 4.948256 6.334040 38 H 2.630961 2.398510 1.760646 4.101577 4.176292 39 O 6.671084 5.919380 6.459406 4.943378 4.179769 40 H 7.621322 6.825502 7.394962 5.870953 5.080325 41 O 6.680279 6.407519 7.119632 4.516656 4.100305 42 H 6.224119 5.916171 6.976513 4.196868 3.592377 36 37 38 39 40 36 H 0.000000 37 H 4.279274 0.000000 38 H 5.594945 7.371498 0.000000 39 O 7.489900 6.514345 6.883140 0.000000 40 H 8.188800 7.119892 7.792270 0.959846 0.000000 41 O 8.418679 6.054200 7.848009 2.724816 3.026630 42 H 8.753236 6.496009 7.586420 3.149533 3.554978 41 42 41 O 0.000000 42 H 0.959681 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3805043 0.2131363 0.1572825 Leave Link 202 at Sun Mar 4 15:31:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.6298062698 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032343945 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.6265718753 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20664 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 390.028 Ang**2 GePol: Cavity volume = 490.198 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152485188 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.6113233564 Hartrees. Leave Link 301 at Sun Mar 4 15:31:34 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44744 LenP2D= 96732. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 15:31:37 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 15:31:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 -0.000029 0.000046 Rot= 1.000000 0.000014 -0.000014 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46227241415 Leave Link 401 at Sun Mar 4 15:31:45 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2498 706. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-13 for 2532 1682. E= -1479.00541439607 DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00541439607 IErMin= 1 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=6.58D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00546294781 Delta-E= -0.000048551739 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00546294781 IErMin= 2 ErrMin= 5.42D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.08D-04 DE=-4.86D-05 OVMax= 4.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 E= -1479.00546611880 Delta-E= -0.000003170986 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00546611880 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01-0.714D-02 0.102D+01 Coeff: -0.150D-01-0.714D-02 0.102D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=3.56D-05 DE=-3.17D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00546626328 Delta-E= -0.000000144482 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00546626328 IErMin= 4 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 7.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.111D+00 0.515D+00 0.593D+00 Coeff: 0.248D-02-0.111D+00 0.515D+00 0.593D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=1.91D-05 DE=-1.44D-07 OVMax= 6.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.08D-01 E= -1479.00546631349 Delta-E= -0.000000050210 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00546631349 IErMin= 5 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.491D-01 0.108D+00 0.253D+00 0.685D+00 Coeff: 0.278D-02-0.491D-01 0.108D+00 0.253D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=5.34D-06 DE=-5.02D-08 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.46D-01 8.07D-01 E= -1479.00546631727 Delta-E= -0.000000003782 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00546631727 IErMin= 6 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.831D-02-0.436D-02 0.419D-01 0.244D+00 0.726D+00 Coeff: 0.794D-03-0.831D-02-0.436D-02 0.419D-01 0.244D+00 0.726D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.37D-06 DE=-3.78D-09 OVMax= 4.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.54D-01 8.46D-01 CP: 9.79D-01 E= -1479.00546631758 Delta-E= -0.000000000312 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00546631758 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-04 0.361D-02-0.181D-01-0.177D-01 0.129D-01 0.320D+00 Coeff-Com: 0.699D+00 Coeff: -0.451D-04 0.361D-02-0.181D-01-0.177D-01 0.129D-01 0.320D+00 Coeff: 0.699D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.33D-07 DE=-3.12D-10 OVMax= 1.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.86D-09 CP: 1.00D+00 1.11D+00 1.19D+00 7.59D-01 8.60D-01 CP: 1.04D+00 8.53D-01 E= -1479.00546631771 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00546631771 IErMin= 8 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-04 0.230D-02-0.860D-02-0.111D-01-0.854D-02 0.107D+00 Coeff-Com: 0.329D+00 0.589D+00 Coeff: -0.720D-04 0.230D-02-0.860D-02-0.111D-01-0.854D-02 0.107D+00 Coeff: 0.329D+00 0.589D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=1.88D-07 DE=-1.29D-10 OVMax= 4.98D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00546632 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473733664288D+03 PE=-7.582716662463D+03 EE= 2.578366208500D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 15:47:45 2018, MaxMem= 3087007744 cpu: 11454.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 15:47:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55148129D+02 Leave Link 801 at Sun Mar 4 15:47:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 15:47:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 15:47:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 15:47:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 15:47:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44744 LenP2D= 96732. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Sun Mar 4 15:48:08 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 15:48:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 15:52:54 2018, MaxMem= 3087007744 cpu: 3426.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.64747241D-01-1.50147599D-01 1.54993027D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000934 -0.000030941 -0.000110979 2 6 -0.000026548 0.000026228 -0.000025348 3 6 -0.000152250 0.000248765 -0.000015048 4 6 0.000057477 -0.000170468 -0.000097699 5 6 -0.000177995 0.000255803 0.000019470 6 6 0.000042021 -0.000167661 -0.000070181 7 6 -0.000083915 0.000048337 -0.000057921 8 8 -0.000004065 -0.000003798 -0.000073731 9 14 0.000009882 0.000035462 0.000004394 10 1 0.000001349 -0.000002476 -0.000006997 11 6 0.000001434 -0.000039363 0.000013444 12 6 0.000011406 -0.000043952 -0.000013321 13 6 0.000043416 -0.000012394 0.000028049 14 6 0.000013300 0.000030266 0.000008762 15 6 0.000092025 -0.000064110 0.000056968 16 6 0.000029560 0.000023088 0.000018342 17 6 0.000109237 -0.000072461 0.000067102 18 6 0.000077470 -0.000028543 0.000046947 19 1 -0.000001703 0.000005471 -0.000001116 20 1 0.000009385 -0.000007400 0.000005579 21 1 0.000000498 0.000004282 0.000000216 22 1 0.000011580 -0.000008792 0.000007223 23 1 0.000007074 -0.000002817 0.000004521 24 1 0.000003526 -0.000007250 -0.000002112 25 1 0.000001971 -0.000002637 -0.000000369 26 6 0.000006556 -0.000070598 0.000071121 27 6 -0.000006747 -0.000049337 0.000064116 28 1 -0.000008385 0.000004043 -0.000003560 29 1 -0.000038018 0.000028304 0.000009451 30 1 0.000026152 -0.000022237 -0.000005194 31 1 -0.000001120 -0.000005863 0.000009360 32 1 0.000003090 -0.000009173 0.000005716 33 1 -0.000003775 -0.000000231 0.000005045 34 1 -0.000001862 -0.000001205 0.000000781 35 1 0.000002459 -0.000004921 -0.000000101 36 1 -0.000040854 0.000029338 -0.000002620 37 1 0.000023316 -0.000021928 -0.000015053 38 1 -0.000000952 -0.000006286 0.000008599 39 8 0.000003171 0.000039158 0.000032575 40 1 -0.000004071 0.000009056 0.000004924 41 8 -0.000030080 0.000061989 0.000010247 42 1 -0.000004081 0.000007251 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255803 RMS 0.000055171 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 15:52:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 300 Point Number: 227 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.436992 -0.279708 -1.224873 2 6 1.586446 -0.415210 0.607552 3 6 2.730200 0.014333 1.283353 4 6 0.561556 -0.991026 1.363224 5 6 2.841315 -0.112476 2.660967 6 6 0.675355 -1.125701 2.739280 7 6 1.813841 -0.683592 3.395444 8 8 -0.334962 -0.527676 -1.184280 9 14 -1.664134 0.363681 -1.319877 10 1 1.122146 1.000793 -1.709307 11 6 1.525273 -1.922611 -2.083908 12 6 3.255540 -0.015252 -1.673069 13 6 -2.350602 0.954378 0.304143 14 6 -3.495885 0.393800 0.873990 15 6 -1.691708 1.966191 1.009403 16 6 -3.968166 0.828969 2.105846 17 6 -2.157964 2.404734 2.240227 18 6 -3.299492 1.834971 2.789539 19 1 -4.025140 -0.387730 0.341603 20 1 -0.797256 2.417812 0.591330 21 1 -4.859483 0.385267 2.532009 22 1 -1.632738 3.188378 2.771802 23 1 -3.666806 2.176016 3.749522 24 1 3.208473 0.330749 -2.714143 25 1 3.769220 0.771396 -1.122980 26 6 2.967681 -2.287911 -2.437068 27 6 3.914471 -1.380590 -1.636808 28 1 1.899547 -0.782476 4.470124 29 1 3.555989 0.456067 0.748494 30 1 -0.335937 -1.332184 0.871325 31 1 3.164050 -3.343664 -2.249647 32 1 3.138464 -2.111772 -3.501209 33 1 3.994584 -1.736378 -0.605051 34 1 1.065147 -2.623005 -1.385796 35 1 0.865965 -1.877205 -2.948933 36 1 3.737570 0.237804 3.156749 37 1 -0.137460 -1.572296 3.297684 38 1 4.918400 -1.391832 -2.063724 39 8 -1.248729 1.659409 -2.248292 40 1 -1.917625 2.334680 -2.382053 41 8 -2.879453 -0.508718 -1.994159 42 1 -2.638411 -1.133556 -2.681520 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.25448 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. Point Number228 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 15:52:55 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.436981 -0.280015 -1.225975 2 6 0 1.585609 -0.414513 0.606501 3 6 0 2.726509 0.020745 1.283368 4 6 0 0.562817 -0.995508 1.361028 5 6 0 2.836968 -0.105778 2.661074 6 6 0 0.676092 -1.130084 2.737128 7 6 0 1.811768 -0.682393 3.394416 8 8 0 -0.335035 -0.527747 -1.185689 9 14 0 -1.664022 0.364072 -1.319822 10 1 0 1.122487 1.000114 -1.711625 11 6 0 1.525298 -1.923602 -2.083576 12 6 0 3.255856 -0.016377 -1.673372 13 6 0 -2.349492 0.954057 0.304861 14 6 0 -3.495535 0.394556 0.874225 15 6 0 -1.689383 1.964566 1.010858 16 6 0 -3.967403 0.829523 2.106310 17 6 0 -2.155205 2.402882 2.241928 18 6 0 -3.297526 1.834223 2.790736 19 1 0 -4.025720 -0.385951 0.341265 20 1 0 -0.794352 2.415389 0.593159 21 1 0 -4.859330 0.386668 2.532078 22 1 0 -1.629035 3.185503 2.774079 23 1 0 -3.664519 2.175111 3.750898 24 1 0 3.209597 0.328586 -2.714831 25 1 0 3.769649 0.770520 -1.123789 26 6 0 2.967862 -2.289713 -2.435284 27 6 0 3.914282 -1.381884 -1.635181 28 1 0 1.897000 -0.781158 4.469142 29 1 0 3.550407 0.467014 0.749351 30 1 0 -0.332647 -1.340713 0.868151 31 1 0 3.163738 -3.345342 -2.246658 32 1 0 3.139537 -2.114688 -3.499468 33 1 0 3.993386 -1.736514 -0.602938 34 1 0 1.064391 -2.623248 -1.385224 35 1 0 0.866635 -1.878696 -2.949120 36 1 0 3.730891 0.249087 3.157798 37 1 0 -0.134930 -1.580937 3.294713 38 1 0 4.918578 -1.393895 -2.061209 39 8 0 -1.248761 1.660266 -2.247679 40 1 0 -1.917387 2.336086 -2.380143 41 8 0 -2.880016 -0.507521 -1.993949 42 1 0 -2.639654 -1.131531 -2.682299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843406 0.000000 3 C 2.837277 1.396156 0.000000 4 C 2.822884 1.397487 2.391728 0.000000 5 C 4.135151 2.425385 1.387907 2.766497 0.000000 6 C 4.124046 2.424631 2.764423 1.387298 2.392566 7 C 4.652997 2.809872 2.405759 2.406779 1.386113 8 O 1.789703 2.629380 3.971163 2.740566 5.003723 9 Si 3.168576 3.857073 5.115783 3.740886 6.027206 10 H 1.404810 2.754878 3.535821 3.706336 4.825240 11 C 1.855979 3.085044 4.069361 3.695000 5.247539 12 C 1.891553 2.854130 3.003980 4.173576 4.355558 13 C 4.266588 4.177198 5.253030 3.660305 5.794338 14 C 5.403296 5.152116 6.246676 4.317346 6.598770 15 C 4.451485 4.068058 4.832474 3.735915 5.243796 16 C 6.445352 5.884981 6.792629 4.940554 6.890720 17 C 5.668164 4.960446 5.515845 4.439897 5.602754 18 C 6.558928 5.802819 6.469147 4.995367 6.435250 19 H 5.684062 5.617666 6.829755 4.739846 7.249586 20 H 3.943767 3.697666 4.313603 3.750433 4.880476 21 H 7.362809 6.773993 7.696631 5.716769 7.713115 22 H 6.116429 5.290789 5.586472 4.927655 5.548918 23 H 7.538051 6.645090 7.181590 5.799540 6.975636 24 H 2.393586 3.771045 4.039026 5.036993 5.406282 25 H 2.560352 3.027909 2.728499 4.424583 3.995370 26 C 2.800877 3.831377 4.384614 4.676665 5.546131 27 C 2.742004 3.373968 3.449073 4.512081 4.609432 28 H 5.735601 3.892479 3.388258 3.389154 2.146809 29 H 2.987731 2.158223 1.078489 3.382132 2.119380 30 H 2.939732 2.146162 3.374078 1.078865 3.845269 31 H 3.663292 4.384149 4.897223 5.030100 5.889600 32 H 3.381345 4.707894 5.254159 5.613954 6.486875 33 H 3.007453 3.001303 2.872471 4.021823 3.827581 34 H 2.378009 3.019461 4.107885 3.231565 5.084507 35 H 2.418740 3.911929 4.998096 4.410181 6.204815 36 H 4.975885 3.398782 2.138788 3.848908 1.082480 37 H 4.959831 3.398130 3.846912 2.137456 3.377835 38 H 3.749648 4.380016 4.241764 5.553654 5.319051 39 O 3.467243 4.526002 5.564089 4.832981 6.626307 40 H 4.407707 5.362539 6.351999 5.589928 7.347140 41 O 4.390673 5.168443 6.515596 4.831884 7.383397 42 H 4.411906 5.402144 6.771260 5.159730 7.719922 6 7 8 9 10 6 C 0.000000 7 C 1.386439 0.000000 8 O 4.095569 5.060636 0.000000 9 Si 4.916043 5.949810 1.606094 0.000000 10 H 4.952617 5.420109 2.176082 2.884907 0.000000 11 C 4.958831 5.624149 2.493081 3.998567 2.974680 12 C 5.229535 5.311444 3.659758 4.947215 2.363468 13 C 4.406101 5.435016 2.911274 1.859448 4.015342 14 C 4.816369 5.973161 3.883638 2.858183 5.327236 15 C 4.260556 4.994577 3.587576 2.827418 4.030967 16 C 5.079374 6.110968 5.086603 4.154586 6.364959 17 C 4.554483 5.155970 4.863143 4.133288 5.323683 18 C 4.957785 5.727362 5.492468 4.661155 6.364236 19 H 5.329253 6.594382 3.996604 2.983180 5.713104 20 H 4.396497 4.922921 3.469484 2.936618 3.315012 21 H 5.743125 6.811025 5.926819 5.004762 7.359854 22 H 4.892777 5.213882 5.580539 4.972095 5.698099 23 H 5.549139 6.187255 6.539173 5.744045 7.357662 24 H 6.186293 6.348142 3.954238 5.069465 2.411100 25 H 5.299912 5.134046 4.305550 5.452376 2.721347 26 C 5.775015 6.156738 3.946536 5.453548 3.840840 27 C 5.446684 5.496062 4.357555 5.853656 3.670678 28 H 2.147612 1.082615 6.084678 6.892354 6.478787 29 H 3.842352 3.367547 4.453155 5.610913 3.497913 30 H 2.134243 3.378448 2.208886 3.076699 3.775199 31 H 5.994487 6.382855 4.615833 6.158412 4.830730 32 H 6.777399 7.165199 4.465939 5.828318 4.119086 33 H 4.746392 4.674341 4.531661 6.077225 4.118299 34 H 4.401602 5.212528 2.527714 4.046307 3.638498 35 H 5.738479 6.524175 2.525622 3.753511 3.143947 36 H 3.377998 2.146317 6.000092 7.011946 5.574862 37 H 1.082555 2.146382 4.606870 5.235945 5.771164 38 H 6.410329 6.318413 5.396035 6.853519 4.501532 39 O 6.028218 6.832870 2.598099 1.647264 2.519121 40 H 6.702756 7.507553 3.483116 2.253290 3.387119 41 O 5.951184 7.146880 2.670323 1.640964 4.286339 42 H 6.353296 7.546081 2.813479 2.246114 4.431684 11 12 13 14 15 11 C 0.000000 12 C 2.607797 0.000000 13 C 5.385123 6.022879 0.000000 14 C 6.271460 7.227752 1.396650 0.000000 15 C 5.918408 5.965284 1.398322 2.397037 0.000000 16 C 7.436707 8.196158 2.424533 1.389205 2.770868 17 C 7.139647 7.103659 2.426740 2.774972 1.387315 18 C 7.819195 8.142469 2.802327 2.405175 2.402307 19 H 6.249642 7.564172 2.146320 1.083667 3.381088 20 H 5.601119 5.239736 2.153385 3.385137 1.085723 21 H 8.210060 9.149016 3.403191 2.146736 3.853886 22 H 7.723315 7.341254 3.405209 3.857805 2.145525 23 H 8.818999 9.061838 3.885285 3.387356 3.384274 24 H 2.882307 1.098078 6.357139 7.605555 6.368453 25 H 3.635464 1.088684 6.286382 7.544289 5.981930 26 C 1.529289 2.414851 6.804755 7.741683 7.187817 27 C 2.490333 1.516441 6.960980 8.022359 7.042820 28 H 6.661940 6.337339 6.195555 6.586742 5.688662 29 H 4.223930 2.487974 5.936631 7.047421 5.455863 30 H 3.536157 4.592446 3.106594 3.607639 3.575747 31 H 2.175413 3.379223 7.442498 8.250616 7.896791 32 H 2.155698 2.784074 7.349800 8.333648 7.765425 33 H 2.884224 2.156074 6.949487 7.925113 6.971098 34 H 1.090704 3.417796 5.225715 5.916517 5.862808 35 H 1.088587 3.286966 5.381111 6.230102 6.081556 36 H 6.087464 4.861721 6.753316 7.580046 6.077136 37 H 5.639128 6.215074 4.502187 4.588573 4.494764 38 H 3.434448 2.193768 7.995999 9.089149 8.023840 39 O 4.535024 4.840716 2.868066 4.049235 3.302243 40 H 5.484978 5.726784 3.050569 4.104997 3.418904 41 O 4.628187 6.163840 2.775283 3.069044 4.069114 42 H 4.281667 6.084286 3.654723 3.963627 4.912051 16 17 18 19 20 16 C 0.000000 17 C 2.403729 0.000000 18 C 1.388019 1.389050 0.000000 19 H 2.143866 3.858619 3.385166 0.000000 20 H 3.856533 2.137876 3.381268 4.284004 0.000000 21 H 1.083020 3.385498 2.145122 2.468099 4.939550 22 H 3.385931 1.082837 2.147114 4.941455 2.458899 23 H 2.146396 2.146369 1.082959 4.279615 4.273980 24 H 8.660466 7.592975 8.655684 7.886704 5.597245 25 H 8.384449 7.006893 8.148615 8.015708 5.146223 26 C 8.857404 8.375117 9.141839 7.761683 6.742678 27 C 9.000558 8.136038 9.052197 8.242685 6.446396 28 H 6.524454 5.614175 6.053129 7.230088 5.699520 29 H 7.647890 6.207204 7.275349 7.634906 4.764188 30 H 4.410716 4.384460 4.750481 3.850710 3.794350 31 H 9.339754 9.026663 9.692841 8.194122 7.544339 32 H 9.518494 9.022548 9.828345 8.311478 7.262691 33 H 8.791970 7.939335 8.799125 8.186672 6.449139 34 H 7.030746 6.984556 7.505599 5.821983 5.723355 35 H 7.500650 7.376341 8.004496 6.081945 5.809112 36 H 7.791423 6.334333 7.214294 8.276542 5.634541 37 H 4.680862 4.589192 4.681808 5.028826 4.868660 38 H 10.063422 9.108837 10.073057 9.316023 7.361649 39 O 5.199843 4.640010 5.441813 4.312904 2.974401 40 H 5.157573 4.628667 5.375374 4.388692 3.179312 41 O 4.447721 5.190227 5.343341 2.603966 4.425667 42 H 5.342231 6.080689 6.259601 3.408666 5.168598 21 22 23 24 25 21 H 0.000000 22 H 4.280987 0.000000 23 H 2.472170 2.473512 0.000000 24 H 9.625020 7.855092 9.616068 0.000000 25 H 9.379338 7.083170 9.000127 1.743669 0.000000 26 C 9.648971 8.845729 10.109005 2.644252 3.424603 27 C 9.872694 8.427987 9.954913 2.141946 2.217045 28 H 7.124888 5.571406 6.339234 7.386739 6.098803 29 H 8.596990 6.190018 7.998877 3.483658 1.910192 30 H 5.122828 5.079352 5.636721 5.307712 5.025331 31 H 10.056532 9.530499 10.633493 3.703921 4.309093 32 H 10.325610 9.496773 10.828913 2.567129 3.790161 33 H 9.628438 8.200129 9.638476 3.055987 2.570324 34 H 7.713321 7.635178 8.471516 3.883695 4.347923 35 H 8.243912 8.039247 9.047372 3.227454 4.333321 36 H 8.614078 6.123609 7.665078 5.896257 4.313395 37 H 5.174266 5.022187 5.174359 7.137700 6.348090 38 H 10.948798 9.339279 10.963026 2.512922 2.623640 39 O 6.124079 5.262035 6.487209 4.676382 5.219119 40 H 6.048568 5.231698 6.377151 5.516162 6.030904 41 O 5.020178 6.159341 6.388680 6.188872 6.827050 42 H 5.866995 7.030661 7.305495 6.028825 6.864832 26 27 28 29 30 26 C 0.000000 27 C 1.536237 0.000000 28 H 7.147977 6.457017 0.000000 29 H 4.252152 3.039215 4.257762 0.000000 30 H 4.765149 4.929987 4.272185 4.284868 0.000000 31 H 1.090091 2.189151 7.299427 4.864118 5.093651 32 H 1.092060 2.147742 8.174408 4.988634 5.633045 33 H 2.171456 1.094325 5.570775 2.623062 4.586428 34 H 2.199335 3.118548 6.193556 4.504044 2.945218 35 H 2.201844 3.355802 7.569468 5.136504 4.037234 36 H 6.189530 5.066197 2.478747 2.425012 4.927706 37 H 6.554582 6.382758 2.479449 4.924904 2.446426 38 H 2.178925 1.090988 7.221555 3.637873 6.013263 39 O 5.780782 6.023856 7.808460 5.782564 4.421938 40 H 6.728055 6.956050 8.436793 6.571449 5.155742 41 O 6.129329 6.859717 8.041537 7.058736 3.921087 42 H 5.731199 6.641777 8.476267 7.255923 4.239309 31 32 33 34 35 31 H 0.000000 32 H 1.756311 0.000000 33 H 2.445089 3.043347 0.000000 34 H 2.381333 3.005810 3.158684 0.000000 35 H 2.814460 2.350460 3.911695 1.743340 0.000000 36 H 6.515345 7.089170 4.260828 5.999965 7.072897 37 H 6.685890 7.560948 5.679691 4.942327 6.330659 38 H 2.630969 2.398566 1.760659 4.101588 4.176321 39 O 6.672799 5.922365 6.459365 4.943986 4.182245 40 H 7.623272 6.828965 7.394713 5.871615 5.083199 41 O 6.681621 6.409727 7.119621 4.517211 4.102422 42 H 6.226564 5.918903 6.977605 4.198521 3.594929 36 37 38 39 40 36 H 0.000000 37 H 4.279288 0.000000 38 H 5.598930 7.366059 0.000000 39 O 7.483818 6.516450 6.884674 0.000000 40 H 8.180917 7.122094 7.793901 0.959865 0.000000 41 O 8.415287 6.054558 7.849093 2.724826 3.026864 42 H 8.751953 6.496174 7.588245 3.149224 3.554903 41 42 41 O 0.000000 42 H 0.959681 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3805366 0.2132036 0.1573546 Leave Link 202 at Sun Mar 4 15:52:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.7447985100 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032356984 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.7415628117 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.68D-11 GePol: Maximum weight of points = 0.20663 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 390.032 Ang**2 GePol: Cavity volume = 490.209 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152502591 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.7263125525 Hartrees. Leave Link 301 at Sun Mar 4 15:52:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44747 LenP2D= 96736. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 15:52:59 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 15:52:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 -0.000029 0.000046 Rot= 1.000000 0.000014 -0.000013 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46232482162 Leave Link 401 at Sun Mar 4 15:53:07 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2115 1577. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-13 for 2550 1682. E= -1479.00543597321 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00543597321 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-05 BMatP= 3.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=6.60D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1479.00548467552 Delta-E= -0.000048702311 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00548467552 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.08D-04 DE=-4.87D-05 OVMax= 4.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 E= -1479.00548785818 Delta-E= -0.000003182664 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00548785818 IErMin= 3 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01-0.983D-02 0.102D+01 Coeff: -0.148D-01-0.983D-02 0.102D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=3.62D-05 DE=-3.18D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00548800278 Delta-E= -0.000000144596 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00548800278 IErMin= 4 ErrMin= 6.60D-06 ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.111D+00 0.513D+00 0.595D+00 Coeff: 0.249D-02-0.111D+00 0.513D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.95D-05 DE=-1.45D-07 OVMax= 6.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.04D-01 E= -1479.00548805291 Delta-E= -0.000000050129 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00548805291 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 4.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.495D-01 0.110D+00 0.259D+00 0.678D+00 Coeff: 0.280D-02-0.495D-01 0.110D+00 0.259D+00 0.678D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=5.14D-06 DE=-5.01D-08 OVMax= 1.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.18D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.44D-01 8.03D-01 E= -1479.00548805681 Delta-E= -0.000000003903 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00548805681 IErMin= 6 ErrMin= 5.16D-07 ErrMax= 5.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-03-0.848D-02-0.405D-02 0.437D-01 0.244D+00 0.724D+00 Coeff: 0.805D-03-0.848D-02-0.405D-02 0.437D-01 0.244D+00 0.724D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.39D-06 DE=-3.90D-09 OVMax= 4.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.52D-01 8.42D-01 CP: 9.75D-01 E= -1479.00548805723 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00548805723 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.359D-02-0.181D-01-0.177D-01 0.131D-01 0.315D+00 Coeff-Com: 0.704D+00 Coeff: -0.445D-04 0.359D-02-0.181D-01-0.177D-01 0.131D-01 0.315D+00 Coeff: 0.704D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=4.97D-07 DE=-4.22D-10 OVMax= 1.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.11D+00 1.19D+00 7.56D-01 8.56D-01 CP: 1.04D+00 8.52D-01 E= -1479.00548805722 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 5.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00548805723 IErMin= 8 ErrMin= 5.77D-08 ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-04 0.231D-02-0.864D-02-0.113D-01-0.839D-02 0.106D+00 Coeff-Com: 0.333D+00 0.588D+00 Coeff: -0.724D-04 0.231D-02-0.864D-02-0.113D-01-0.839D-02 0.106D+00 Coeff: 0.333D+00 0.588D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.94D-07 DE= 8.19D-12 OVMax= 5.08D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00548806 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473733658091D+03 PE=-7.582948159913D+03 EE= 2.578482701213D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 16:09:11 2018, MaxMem= 3087007744 cpu: 11500.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 16:09:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55236510D+02 Leave Link 801 at Sun Mar 4 16:09:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 16:09:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 16:09:12 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 16:09:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 16:09:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44747 LenP2D= 96736. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 16:09:34 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 16:09:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 16:14:20 2018, MaxMem= 3087007744 cpu: 3430.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.65092204D-01-1.50120183D-01 1.55604735D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000368 -0.000031775 -0.000112535 2 6 -0.000027998 0.000026833 -0.000026526 3 6 -0.000158010 0.000253812 -0.000013080 4 6 0.000059645 -0.000174716 -0.000099473 5 6 -0.000184108 0.000262232 0.000018064 6 6 0.000043402 -0.000172154 -0.000071418 7 6 -0.000086040 0.000049370 -0.000057993 8 8 -0.000003790 -0.000002785 -0.000074529 9 14 0.000011483 0.000037048 0.000005102 10 1 0.000001624 -0.000002713 -0.000007153 11 6 0.000000950 -0.000040085 0.000012790 12 6 0.000012742 -0.000046392 -0.000012372 13 6 0.000044001 -0.000012292 0.000028832 14 6 0.000014533 0.000029155 0.000009396 15 6 0.000091949 -0.000063984 0.000057277 16 6 0.000030748 0.000021260 0.000019192 17 6 0.000108827 -0.000072850 0.000067622 18 6 0.000077776 -0.000029973 0.000047648 19 1 -0.000001516 0.000005389 -0.000000980 20 1 0.000008775 -0.000007416 0.000005601 21 1 0.000000571 0.000004052 0.000000365 22 1 0.000011311 -0.000008968 0.000007167 23 1 0.000007007 -0.000002961 0.000004661 24 1 0.000003805 -0.000007333 -0.000002088 25 1 0.000002375 -0.000002410 0.000000246 26 6 0.000005493 -0.000072263 0.000070429 27 6 -0.000007372 -0.000052667 0.000064862 28 1 -0.000008437 0.000004192 -0.000003371 29 1 -0.000035944 0.000031083 0.000007368 30 1 0.000026881 -0.000022717 -0.000005096 31 1 -0.000001290 -0.000006128 0.000009185 32 1 0.000003040 -0.000009183 0.000005623 33 1 -0.000003909 -0.000000543 0.000005319 34 1 -0.000001847 -0.000001128 0.000000636 35 1 0.000002514 -0.000004931 -0.000000095 36 1 -0.000039498 0.000031399 -0.000001574 37 1 0.000024708 -0.000021752 -0.000015751 38 1 -0.000000990 -0.000006670 0.000008758 39 8 -0.000010193 0.000056240 0.000032454 40 1 0.000009941 -0.000005667 0.000006961 41 8 -0.000029203 0.000062322 0.000009373 42 1 -0.000004323 0.000008067 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262232 RMS 0.000056452 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 16:14:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 300 Point Number: 228 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.436981 -0.280015 -1.225975 2 6 1.585609 -0.414513 0.606501 3 6 2.726509 0.020745 1.283368 4 6 0.562817 -0.995508 1.361028 5 6 2.836968 -0.105778 2.661074 6 6 0.676092 -1.130084 2.737128 7 6 1.811768 -0.682393 3.394416 8 8 -0.335035 -0.527747 -1.185689 9 14 -1.664022 0.364072 -1.319822 10 1 1.122487 1.000114 -1.711625 11 6 1.525298 -1.923602 -2.083576 12 6 3.255856 -0.016377 -1.673372 13 6 -2.349492 0.954057 0.304861 14 6 -3.495535 0.394556 0.874225 15 6 -1.689383 1.964566 1.010858 16 6 -3.967403 0.829523 2.106310 17 6 -2.155205 2.402882 2.241928 18 6 -3.297526 1.834223 2.790736 19 1 -4.025720 -0.385951 0.341265 20 1 -0.794352 2.415389 0.593159 21 1 -4.859330 0.386668 2.532078 22 1 -1.629035 3.185503 2.774079 23 1 -3.664519 2.175111 3.750898 24 1 3.209597 0.328586 -2.714831 25 1 3.769649 0.770520 -1.123789 26 6 2.967862 -2.289713 -2.435284 27 6 3.914282 -1.381884 -1.635181 28 1 1.897000 -0.781158 4.469142 29 1 3.550407 0.467014 0.749351 30 1 -0.332647 -1.340713 0.868151 31 1 3.163738 -3.345342 -2.246658 32 1 3.139537 -2.114688 -3.499468 33 1 3.993386 -1.736514 -0.602938 34 1 1.064391 -2.623248 -1.385224 35 1 0.866635 -1.878696 -2.949120 36 1 3.730891 0.249087 3.157798 37 1 -0.134930 -1.580937 3.294713 38 1 4.918578 -1.393895 -2.061209 39 8 -1.248761 1.660266 -2.247679 40 1 -1.917387 2.336086 -2.380143 41 8 -2.880016 -0.507521 -1.993949 42 1 -2.639654 -1.131531 -2.682299 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.36598 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. Point Number229 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 16:14:21 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.436985 -0.280325 -1.227070 2 6 0 1.584778 -0.413816 0.605454 3 6 0 2.722783 0.027187 1.283382 4 6 0 0.564123 -0.999997 1.358840 5 6 0 2.832591 -0.099052 2.661181 6 6 0 0.676880 -1.134465 2.734985 7 6 0 1.809709 -0.681183 3.393391 8 8 0 -0.335096 -0.527791 -1.187071 9 14 0 -1.663900 0.364475 -1.319758 10 1 0 1.122865 0.999427 -1.713951 11 6 0 1.525308 -1.924583 -2.083268 12 6 0 3.256200 -0.017535 -1.673645 13 6 0 -2.348394 0.953734 0.305582 14 6 0 -3.495165 0.395261 0.874477 15 6 0 -1.687118 1.962981 1.012294 16 6 0 -3.966632 0.830018 2.106788 17 6 0 -2.152517 2.401060 2.243607 18 6 0 -3.295597 1.833457 2.791929 19 1 0 -4.026243 -0.384255 0.340959 20 1 0 -0.791548 2.413053 0.594944 21 1 0 -4.859144 0.387976 2.532176 22 1 0 -1.625442 3.182693 2.776318 23 1 0 -3.662278 2.174181 3.752269 24 1 0 3.210776 0.326430 -2.715475 25 1 0 3.770127 0.769567 -1.124524 26 6 0 2.968018 -2.291512 -2.433552 27 6 0 3.914082 -1.383232 -1.633568 28 1 0 1.894474 -0.779822 4.468164 29 1 0 3.544736 0.478055 0.750199 30 1 0 -0.329287 -1.349253 0.864993 31 1 0 3.163380 -3.347029 -2.243778 32 1 0 3.140581 -2.117549 -3.497771 33 1 0 3.992155 -1.736741 -0.600849 34 1 0 1.063625 -2.623498 -1.384692 35 1 0 0.867279 -1.880150 -2.949320 36 1 0 3.724147 0.260437 3.158847 37 1 0 -0.132316 -1.589569 3.291756 38 1 0 4.918749 -1.396021 -2.058692 39 8 0 -1.248773 1.661147 -2.247035 40 1 0 -1.917242 2.337223 -2.378687 41 8 0 -2.880555 -0.506313 -1.993758 42 1 0 -2.640848 -1.129526 -2.683054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843314 0.000000 3 C 2.837289 1.396111 0.000000 4 C 2.822543 1.397474 2.391781 0.000000 5 C 4.135102 2.425310 1.387921 2.766540 0.000000 6 C 4.123736 2.424565 2.764473 1.387289 2.392618 7 C 4.652771 2.809746 2.405750 2.406767 1.386108 8 O 1.789724 2.629077 3.970108 2.741028 5.002709 9 Si 3.168572 3.855656 5.112054 3.741759 6.023385 10 H 1.404810 2.755042 3.533977 3.708360 4.824064 11 C 1.855925 3.084668 4.071570 3.691455 5.248937 12 C 1.891568 2.853941 3.005086 4.172346 4.356237 13 C 4.266265 4.174919 5.247039 3.661853 5.787902 14 C 5.403612 5.150999 6.242240 4.319626 6.593720 15 C 4.450528 4.064478 4.823694 3.737301 5.234366 16 C 6.445662 5.883815 6.787549 4.943291 6.884763 17 C 5.667447 4.957262 5.506892 4.441862 5.592516 18 C 6.558793 5.800773 6.462138 4.997964 6.427004 19 H 5.684750 5.617329 6.826918 4.742013 7.246267 20 H 3.942129 3.692996 4.303118 3.751039 4.869742 21 H 7.363410 6.773423 7.692547 5.719704 7.708218 22 H 6.115397 5.287063 5.576122 4.929334 5.536891 23 H 7.537964 6.643174 7.174538 5.802273 6.967165 24 H 2.393707 3.770995 4.039621 5.036291 5.406707 25 H 2.560535 3.028031 2.728748 4.424581 3.995626 26 C 2.800809 3.830751 4.387721 4.672147 5.548110 27 C 2.741833 3.373224 3.452110 4.508170 4.611247 28 H 5.735372 3.892352 3.388244 3.389131 2.146789 29 H 2.987866 2.158198 1.078504 3.382179 2.119446 30 H 2.939227 2.146171 3.374133 1.078910 3.845357 31 H 3.663169 4.383360 4.901052 5.024297 5.892147 32 H 3.381377 4.707408 5.256793 5.610145 6.488596 33 H 3.007024 3.000127 2.876295 4.016787 3.829811 34 H 2.377962 3.019102 4.110664 3.226798 5.086370 35 H 2.418708 3.911695 4.999660 4.407586 6.205843 36 H 4.975922 3.398726 2.138809 3.848957 1.082486 37 H 4.959498 3.398091 3.846955 2.137472 3.377860 38 H 3.749540 4.379243 4.244673 5.549696 5.320844 39 O 3.467411 4.524508 5.559400 4.834316 6.621662 40 H 4.407791 5.360732 6.346404 5.591361 7.341431 41 O 4.390903 5.167557 6.513192 4.832126 7.380674 42 H 4.412454 5.402077 6.770460 5.159992 7.718889 6 7 8 9 10 6 C 0.000000 7 C 1.386458 0.000000 8 O 4.095689 5.060074 0.000000 9 Si 4.915996 5.947532 1.606072 0.000000 10 H 4.954334 5.420438 2.176155 2.885241 0.000000 11 C 4.955772 5.623231 2.493050 3.999223 2.974591 12 C 5.228426 5.311084 3.659853 4.947581 2.363674 13 C 4.406229 5.431145 2.911408 1.859432 4.016247 14 C 4.817417 5.970372 3.884333 2.858172 5.328337 15 C 4.260319 4.988891 3.587355 2.827406 4.031979 16 C 5.080948 6.107798 5.087358 4.154579 6.366297 17 C 4.554874 5.149899 4.863203 4.133279 5.324938 18 C 4.959070 5.722702 5.492950 4.661149 6.365640 19 H 5.330436 6.592712 3.997505 2.983160 5.714066 20 H 4.395559 4.916517 3.468788 2.936622 3.315767 21 H 5.745130 6.808700 5.927768 5.004751 7.361243 22 H 4.892877 5.206782 5.580424 4.972089 5.699330 23 H 5.550702 6.182599 6.539715 5.744041 7.359157 24 H 6.185658 6.347954 3.954607 5.070694 2.411503 25 H 5.299936 5.134147 4.305799 5.452602 2.721811 26 C 5.770775 6.155332 3.946515 5.454307 3.840923 27 C 5.442942 5.494686 4.357367 5.853788 3.670751 28 H 2.147607 1.082613 6.084093 6.889955 6.479171 29 H 3.842420 3.367583 4.451722 5.606024 3.494183 30 H 2.134333 3.378524 2.210384 3.080778 3.778359 31 H 5.988840 6.380975 4.615633 6.158872 4.830745 32 H 6.773738 7.163971 4.466206 5.829857 4.119312 33 H 4.741474 4.672390 4.531039 6.076422 4.118062 34 H 4.397560 5.211460 2.527343 4.046183 3.638339 35 H 5.736168 6.523472 2.525886 3.755087 3.143792 36 H 3.378054 2.146330 5.998813 7.007123 5.572874 37 H 1.082549 2.146382 4.607427 5.237376 5.773689 38 H 6.406341 6.316830 5.395965 6.853951 4.501750 39 O 6.028607 6.830463 2.598034 1.647279 2.519270 40 H 6.703113 7.504520 3.483022 2.253274 3.387303 41 O 5.950708 7.144965 2.670312 1.640974 4.286364 42 H 6.353148 7.545307 2.813635 2.246117 4.431381 11 12 13 14 15 11 C 0.000000 12 C 2.607798 0.000000 13 C 5.384875 6.022638 0.000000 14 C 6.271768 7.228018 1.396645 0.000000 15 C 5.917376 5.964319 1.398322 2.397033 0.000000 16 C 7.436788 8.196300 2.424530 1.389204 2.770867 17 C 7.138588 7.102724 2.426739 2.774968 1.387315 18 C 7.818666 8.142086 2.802326 2.405173 2.402308 19 H 6.250537 7.564859 2.146310 1.083666 3.381081 20 H 5.599618 5.238179 2.153395 3.385139 1.085722 21 H 8.210449 9.149436 3.403185 2.146732 3.853885 22 H 7.721856 7.339895 3.405210 3.857802 2.145527 23 H 8.818413 9.061429 3.885284 3.387354 3.384276 24 H 2.882282 1.098083 6.358039 7.606716 6.368981 25 H 3.635498 1.088662 6.286129 7.544572 5.980949 26 C 1.529296 2.414845 6.804315 7.741739 7.186435 27 C 2.490287 1.516424 6.959907 8.021861 7.040679 28 H 6.660933 6.336971 6.191464 6.583586 5.682765 29 H 4.228391 2.490759 5.928990 7.041484 5.444813 30 H 3.530265 4.590629 3.113436 3.614720 3.582778 31 H 2.175407 3.379230 7.441468 8.250119 7.894653 32 H 2.155728 2.784037 7.350314 8.334500 7.765185 33 H 2.884126 2.155966 6.947146 7.923508 6.967375 34 H 1.090707 3.417883 5.224509 5.916022 5.860710 35 H 1.088588 3.286887 5.381992 6.231359 6.081857 36 H 6.090071 4.863046 6.745186 7.573308 6.065323 37 H 5.634788 6.213577 4.505178 4.592553 4.498219 38 H 3.434446 2.193753 7.995155 9.088791 8.021928 39 O 4.536497 4.841646 2.868005 4.048775 3.302495 40 H 5.486475 5.727694 3.050448 4.104160 3.419322 41 O 4.629377 6.164506 2.775229 3.068770 4.069158 42 H 4.283540 6.085278 3.654784 3.963692 4.912106 16 17 18 19 20 16 C 0.000000 17 C 2.403728 0.000000 18 C 1.388018 1.389051 0.000000 19 H 2.143867 3.858614 3.385165 0.000000 20 H 3.856531 2.137866 3.381263 4.284005 0.000000 21 H 1.083020 3.385500 2.145126 2.468096 4.939549 22 H 3.385929 1.082838 2.147114 4.941451 2.458886 23 H 2.146395 2.146372 1.082959 4.279615 4.273974 24 H 8.661583 7.593517 8.656531 7.888049 5.597451 25 H 8.384657 7.005982 8.148308 8.016379 5.144559 26 C 8.857088 8.373525 9.140782 7.762424 6.740849 27 C 8.999688 8.133693 9.050501 8.242904 6.443678 28 H 6.520755 5.607567 6.047795 7.228084 5.693066 29 H 7.640999 6.195716 7.266081 7.630909 4.750966 30 H 4.418321 4.391992 4.758332 3.856594 3.800205 31 H 9.338749 9.024185 9.690932 8.194485 7.541773 32 H 9.519019 9.022092 9.828284 8.312853 7.262115 33 H 8.789872 7.935322 8.795942 8.186021 6.444729 34 H 7.029986 6.982429 7.504094 5.822272 5.720793 35 H 7.501729 7.376613 8.005145 6.083601 5.809053 36 H 7.783273 6.321006 7.203182 8.271921 5.621286 37 H 4.686207 4.594013 4.687567 5.032163 4.871177 38 H 10.062628 9.106614 10.071422 9.316377 7.359234 39 O 5.199357 4.640053 5.441538 4.312276 2.975107 40 H 5.156661 4.628718 5.374841 4.387573 3.180474 41 O 4.447451 5.190194 5.343181 2.603536 4.425836 42 H 5.342294 6.080747 6.259664 3.408724 5.168659 21 22 23 24 25 21 H 0.000000 22 H 4.280990 0.000000 23 H 2.472174 2.473515 0.000000 24 H 9.626278 7.855382 9.616900 0.000000 25 H 9.379839 7.081801 8.999816 1.743665 0.000000 26 C 9.648967 8.843615 10.107799 2.644245 3.424491 27 C 9.872187 8.425027 9.953072 2.141987 2.216843 28 H 7.122019 5.563602 6.333729 7.386550 6.098922 29 H 8.591202 6.176646 7.989387 3.485027 1.910593 30 H 5.130016 5.086425 5.644447 5.306573 5.025214 31 H 10.055888 9.527405 10.631366 3.703923 4.308972 32 H 10.326351 9.495880 10.828708 2.567090 3.789996 33 H 9.626825 8.195333 9.635107 3.055957 2.570042 34 H 7.712978 7.632624 8.469962 3.883725 4.348072 35 H 8.245187 8.039214 9.047971 3.227330 4.333291 36 H 8.607083 6.107701 7.653355 5.897081 4.313768 37 H 5.179822 5.026886 5.180590 7.136816 6.348080 38 H 10.948329 9.336401 10.961188 2.513041 2.623314 39 O 6.123446 5.262229 6.486899 4.678513 5.219607 40 H 6.047390 5.232021 6.376547 5.518449 6.031304 41 O 5.019825 6.159358 6.388502 6.190206 6.827518 42 H 5.867049 7.030720 7.305558 6.030121 6.865578 26 27 28 29 30 26 C 0.000000 27 C 1.536224 0.000000 28 H 7.146425 6.455544 0.000000 29 H 4.259035 3.046826 4.257803 0.000000 30 H 4.758200 4.924443 4.272261 4.284891 0.000000 31 H 1.090090 2.189157 7.297318 4.872433 5.084712 32 H 1.092064 2.147738 8.173030 4.994572 5.627075 33 H 2.171504 1.094336 5.568739 2.632649 4.579706 34 H 2.199325 3.118541 6.192365 4.509246 2.936833 35 H 2.201895 3.355762 7.568681 5.139684 4.032692 36 H 6.193472 5.070006 2.478741 2.425104 4.927799 37 H 6.548584 6.377674 2.479416 4.924966 2.446575 38 H 2.178939 1.090987 7.219820 3.645538 6.007663 39 O 5.782700 6.024919 7.805910 5.775884 4.426362 40 H 6.730078 6.957106 8.433535 6.563507 5.160733 41 O 6.130755 6.860452 8.039412 7.055681 3.923260 42 H 5.733396 6.643259 8.475338 7.254859 4.240310 31 32 33 34 35 31 H 0.000000 32 H 1.756314 0.000000 33 H 2.445222 3.043411 0.000000 34 H 2.381280 3.005800 3.158645 0.000000 35 H 2.814535 2.350545 3.911616 1.743325 0.000000 36 H 6.520478 7.092667 4.265661 6.003266 7.074851 37 H 6.677756 7.555680 5.673209 4.936442 6.327295 38 H 2.630971 2.398631 1.760674 4.101580 4.176364 39 O 6.674498 5.925311 6.459327 4.944593 4.184693 40 H 7.625066 6.832197 7.394516 5.872167 5.085804 41 O 6.682913 6.411881 7.119571 4.517742 4.104483 42 H 6.228912 5.921560 6.978611 4.200097 3.597400 36 37 38 39 40 36 H 0.000000 37 H 4.279310 0.000000 38 H 5.603003 7.360572 0.000000 39 O 7.477665 6.518576 6.886224 0.000000 40 H 8.173285 7.124576 7.795530 0.959824 0.000000 41 O 8.411856 6.054991 7.850155 2.724838 3.026853 42 H 8.750598 6.496363 7.590017 3.148942 3.554517 41 42 41 O 0.000000 42 H 0.959678 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3805680 0.2132699 0.1574262 Leave Link 202 at Sun Mar 4 16:14:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.8573932771 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032369883 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.8541562887 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20663 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 390.034 Ang**2 GePol: Cavity volume = 490.216 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152522108 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.8389040779 Hartrees. Leave Link 301 at Sun Mar 4 16:14:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44749 LenP2D= 96743. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.26D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 16:14:25 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 16:14:25 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000031 0.000043 Rot= 1.000000 0.000014 -0.000013 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46237891709 Leave Link 401 at Sun Mar 4 16:14:33 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1957. Iteration 1 A*A^-1 deviation from orthogonality is 6.45D-15 for 1245 1126. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 1931. Iteration 1 A^-1*A deviation from orthogonality is 8.60D-14 for 2533 1682. E= -1479.00545822766 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00545822766 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=6.64D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1479.00550688194 Delta-E= -0.000048654279 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00550688194 IErMin= 2 ErrMin= 5.56D-05 ErrMax= 5.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.09D-04 DE=-4.87D-05 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1479.00551006538 Delta-E= -0.000003183446 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00551006538 IErMin= 3 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.563D-02 0.101D+01 Coeff: -0.163D-01 0.563D-02 0.101D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=3.69D-05 DE=-3.18D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.71D-07 CP: 1.00D+00 1.11D+00 1.06D+00 E= -1479.00551020893 Delta-E= -0.000000143551 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00551020893 IErMin= 4 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.111D+00 0.519D+00 0.590D+00 Coeff: 0.236D-02-0.111D+00 0.519D+00 0.590D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=1.93D-05 DE=-1.44D-07 OVMax= 6.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.11D+00 1.16D+00 7.06D-01 E= -1479.00551026492 Delta-E= -0.000000055987 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00551026492 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.502D-01 0.111D+00 0.249D+00 0.687D+00 Coeff: 0.281D-02-0.502D-01 0.111D+00 0.249D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=5.10D-06 DE=-5.60D-08 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.11D+00 1.18D+00 7.42D-01 8.07D-01 E= -1479.00551026881 Delta-E= -0.000000003886 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00551026881 IErMin= 6 ErrMin= 5.51D-07 ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-03-0.929D-02-0.225D-02 0.435D-01 0.253D+00 0.714D+00 Coeff: 0.849D-03-0.929D-02-0.225D-02 0.435D-01 0.253D+00 0.714D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=1.40D-06 DE=-3.89D-09 OVMax= 5.11D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.49D-01 8.48D-01 CP: 9.67D-01 E= -1479.00551026905 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00551026905 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.350D-02-0.180D-01-0.172D-01 0.142D-01 0.314D+00 Coeff-Com: 0.704D+00 Coeff: -0.346D-04 0.350D-02-0.180D-01-0.172D-01 0.142D-01 0.314D+00 Coeff: 0.704D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=4.28D-07 DE=-2.47D-10 OVMax= 1.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.16D-09 CP: 1.00D+00 1.11D+00 1.19D+00 7.54D-01 8.61D-01 CP: 1.04D+00 8.48D-01 E= -1479.00551026916 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00551026916 IErMin= 8 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.234D-02-0.866D-02-0.111D-01-0.908D-02 0.103D+00 Coeff-Com: 0.332D+00 0.592D+00 Coeff: -0.725D-04 0.234D-02-0.866D-02-0.111D-01-0.908D-02 0.103D+00 Coeff: 0.332D+00 0.592D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=1.79D-07 DE=-1.10D-10 OVMax= 5.09D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00551027 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473733724148D+03 PE=-7.583174970306D+03 EE= 2.578596831811D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 16:30:37 2018, MaxMem= 3087007744 cpu: 11498.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 16:30:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55308432D+02 Leave Link 801 at Sun Mar 4 16:30:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 16:30:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 16:30:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 16:30:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 16:30:38 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44749 LenP2D= 96743. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 16:31:00 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 16:31:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 16:35:46 2018, MaxMem= 3087007744 cpu: 3428.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.65385479D-01-1.50254739D-01 1.55885731D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002301 -0.000033050 -0.000114383 2 6 -0.000027196 0.000028488 -0.000027074 3 6 -0.000160255 0.000262214 -0.000014807 4 6 0.000063245 -0.000178192 -0.000100360 5 6 -0.000187195 0.000270591 0.000019760 6 6 0.000048354 -0.000174888 -0.000073281 7 6 -0.000086523 0.000051864 -0.000058863 8 8 -0.000003245 -0.000001270 -0.000074324 9 14 0.000012772 0.000038991 0.000005778 10 1 0.000001716 -0.000002773 -0.000007347 11 6 0.000000292 -0.000040609 0.000011957 12 6 0.000014213 -0.000048798 -0.000011387 13 6 0.000043860 -0.000012693 0.000029568 14 6 0.000015723 0.000027755 0.000010319 15 6 0.000090745 -0.000063866 0.000057913 16 6 0.000031765 0.000019647 0.000020518 17 6 0.000108048 -0.000073323 0.000068321 18 6 0.000077912 -0.000031511 0.000048353 19 1 -0.000001235 0.000005353 -0.000000848 20 1 0.000009355 -0.000007027 0.000005444 21 1 0.000001023 0.000004004 0.000000364 22 1 0.000011226 -0.000008937 0.000007198 23 1 0.000007051 -0.000003120 0.000004675 24 1 0.000004056 -0.000007572 -0.000001886 25 1 0.000002577 -0.000002695 0.000000999 26 6 0.000004327 -0.000073728 0.000069771 27 6 -0.000007885 -0.000055994 0.000065831 28 1 -0.000008750 0.000004242 -0.000003572 29 1 -0.000039884 0.000029393 0.000008465 30 1 0.000026965 -0.000023943 -0.000005730 31 1 -0.000001520 -0.000006246 0.000008990 32 1 0.000002928 -0.000009217 0.000005705 33 1 -0.000004026 -0.000000908 0.000005090 34 1 -0.000001880 -0.000000946 0.000000500 35 1 0.000002514 -0.000004929 -0.000000136 36 1 -0.000043216 0.000030310 -0.000003300 37 1 0.000023612 -0.000023531 -0.000014919 38 1 -0.000001237 -0.000007012 0.000009030 39 8 0.000018951 0.000026186 0.000036889 40 1 -0.000018844 0.000024838 0.000003038 41 8 -0.000029020 0.000066355 0.000010448 42 1 -0.000003620 0.000006547 -0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270591 RMS 0.000057591 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 16:35:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 300 Point Number: 229 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.436985 -0.280325 -1.227070 2 6 1.584778 -0.413816 0.605454 3 6 2.722783 0.027187 1.283382 4 6 0.564123 -0.999997 1.358840 5 6 2.832591 -0.099052 2.661181 6 6 0.676880 -1.134465 2.734985 7 6 1.809709 -0.681183 3.393391 8 8 -0.335096 -0.527791 -1.187071 9 14 -1.663900 0.364475 -1.319758 10 1 1.122865 0.999427 -1.713951 11 6 1.525308 -1.924583 -2.083268 12 6 3.256200 -0.017535 -1.673645 13 6 -2.348394 0.953734 0.305582 14 6 -3.495165 0.395261 0.874477 15 6 -1.687118 1.962981 1.012294 16 6 -3.966632 0.830018 2.106788 17 6 -2.152517 2.401060 2.243607 18 6 -3.295597 1.833457 2.791929 19 1 -4.026243 -0.384255 0.340959 20 1 -0.791548 2.413053 0.594944 21 1 -4.859144 0.387976 2.532176 22 1 -1.625442 3.182693 2.776318 23 1 -3.662278 2.174181 3.752269 24 1 3.210776 0.326430 -2.715475 25 1 3.770127 0.769567 -1.124524 26 6 2.968018 -2.291512 -2.433552 27 6 3.914082 -1.383232 -1.633568 28 1 1.894474 -0.779822 4.468164 29 1 3.544736 0.478055 0.750199 30 1 -0.329287 -1.349253 0.864993 31 1 3.163380 -3.347029 -2.243778 32 1 3.140581 -2.117549 -3.497771 33 1 3.992155 -1.736741 -0.600849 34 1 1.063625 -2.623498 -1.384692 35 1 0.867279 -1.880150 -2.949320 36 1 3.724147 0.260437 3.158847 37 1 -0.132316 -1.589569 3.291756 38 1 4.918749 -1.396021 -2.058692 39 8 -1.248773 1.661147 -2.247035 40 1 -1.917242 2.337223 -2.378687 41 8 -2.880555 -0.506313 -1.993758 42 1 -2.640848 -1.129526 -2.683054 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.47748 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. Point Number230 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 16:35:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437005 -0.280642 -1.228160 2 6 0 1.583951 -0.413108 0.604413 3 6 0 2.719022 0.033645 1.283391 4 6 0 0.565477 -1.004484 1.356665 5 6 0 2.828184 -0.092301 2.661282 6 6 0 0.677723 -1.138835 2.732854 7 6 0 1.807666 -0.679941 3.392372 8 8 0 -0.335146 -0.527825 -1.188441 9 14 0 -1.663768 0.364883 -1.319695 10 1 0 1.123275 0.998732 -1.716285 11 6 0 1.525305 -1.925554 -2.082985 12 6 0 3.256575 -0.018729 -1.673877 13 6 0 -2.347312 0.953423 0.306292 14 6 0 -3.494777 0.395927 0.874737 15 6 0 -1.684911 1.961438 1.013709 16 6 0 -3.965851 0.830459 2.107277 17 6 0 -2.149899 2.399270 2.245266 18 6 0 -3.293704 1.832673 2.793117 19 1 0 -4.026714 -0.382626 0.340672 20 1 0 -0.788809 2.410787 0.596712 21 1 0 -4.858918 0.389187 2.532298 22 1 0 -1.621949 3.179938 2.778528 23 1 0 -3.660079 2.173222 3.753635 24 1 0 3.212022 0.324291 -2.716060 25 1 0 3.770652 0.768527 -1.125160 26 6 0 2.968147 -2.293307 -2.431873 27 6 0 3.913872 -1.384633 -1.631965 28 1 0 1.891970 -0.778459 4.467190 29 1 0 3.538979 0.489079 0.751020 30 1 0 -0.325847 -1.357827 0.861847 31 1 0 3.162978 -3.348724 -2.241008 32 1 0 3.141595 -2.120354 -3.496116 33 1 0 3.990897 -1.737069 -0.598790 34 1 0 1.062853 -2.623753 -1.384197 35 1 0 0.867896 -1.881570 -2.949533 36 1 0 3.717347 0.271771 3.159875 37 1 0 -0.129603 -1.598227 3.288816 38 1 0 4.918913 -1.398208 -2.056176 39 8 0 -1.248790 1.662019 -2.246419 40 1 0 -1.916902 2.338903 -2.376343 41 8 0 -2.881070 -0.505120 -1.993559 42 1 0 -2.642025 -1.127488 -2.683852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843222 0.000000 3 C 2.837294 1.396061 0.000000 4 C 2.822203 1.397461 2.391827 0.000000 5 C 4.135047 2.425231 1.387934 2.766577 0.000000 6 C 4.123426 2.424498 2.764517 1.387280 2.392664 7 C 4.652542 2.809620 2.405738 2.406754 1.386099 8 O 1.789747 2.628767 3.969023 2.741512 5.001670 9 Si 3.168576 3.854237 5.108290 3.742673 6.019537 10 H 1.404809 2.755205 3.532118 3.710395 4.822878 11 C 1.855871 3.084321 4.073807 3.687930 5.250369 12 C 1.891586 2.853737 3.006184 4.171080 4.356895 13 C 4.265972 4.172663 5.241036 3.663472 5.781460 14 C 5.403924 5.149863 6.237751 4.321929 6.588622 15 C 4.449636 4.060967 4.814950 3.738791 5.224976 16 C 6.445970 5.882632 6.782420 4.946046 6.878758 17 C 5.666789 4.954140 5.497979 4.443920 5.582321 18 C 6.558687 5.798748 6.455126 5.000613 6.418755 19 H 5.685408 5.616944 6.823999 4.744172 7.242869 20 H 3.940583 3.688419 4.292693 3.751759 4.859068 21 H 7.363990 6.772812 7.688391 5.722630 7.703246 22 H 6.114439 5.283423 5.565845 4.931117 5.524941 23 H 7.537904 6.641277 7.167484 5.805050 6.958691 24 H 2.393841 3.770930 4.040190 5.035566 5.407096 25 H 2.560717 3.028092 2.728936 4.424496 3.995799 26 C 2.800740 3.830167 4.390894 4.667644 5.550157 27 C 2.741665 3.372503 3.455211 4.504239 4.613113 28 H 5.735140 3.892224 3.388230 3.389106 2.146769 29 H 2.987963 2.158141 1.078503 3.382196 2.119512 30 H 2.938725 2.146181 3.374184 1.078960 3.845443 31 H 3.663055 4.382646 4.904987 5.018538 5.894813 32 H 3.381389 4.706940 5.259464 5.606338 6.490360 33 H 3.006602 2.998993 2.880225 4.011731 3.832132 34 H 2.377921 3.018785 4.113476 3.222071 5.088276 35 H 2.418673 3.911476 5.001236 4.405006 6.206888 36 H 4.975940 3.398651 2.138820 3.848984 1.082476 37 H 4.959170 3.398058 3.846999 2.137493 3.377887 38 H 3.749434 4.378485 4.247639 5.545711 5.322683 39 O 3.467604 4.523032 5.554700 4.835702 6.617015 40 H 4.407837 5.358586 6.340320 5.592476 7.335139 41 O 4.391127 5.166656 6.510737 4.832396 7.377909 42 H 4.413011 5.402027 6.769643 5.160327 7.717853 6 7 8 9 10 6 C 0.000000 7 C 1.386477 0.000000 8 O 4.095826 5.059509 0.000000 9 Si 4.915984 5.945258 1.606049 0.000000 10 H 4.956062 5.420766 2.176232 2.885595 0.000000 11 C 4.952739 5.622349 2.493016 3.999863 2.974482 12 C 5.227274 5.310689 3.659957 4.947968 2.363894 13 C 4.406425 5.427303 2.911553 1.859421 4.017194 14 C 4.818490 5.967569 3.885008 2.858161 5.329463 15 C 4.260187 4.983274 3.587167 2.827403 4.033061 16 C 5.082543 6.104611 5.088095 4.154573 6.367664 17 C 4.555368 5.143901 4.863287 4.133280 5.326262 18 C 4.960415 5.718069 5.493434 4.661150 6.367092 19 H 5.331615 6.590999 3.998368 2.983136 5.715034 20 H 4.394728 4.910194 3.468144 2.936646 3.316613 21 H 5.747127 6.806328 5.928686 5.004739 7.362651 22 H 4.893095 5.199782 5.580342 4.972094 5.700637 23 H 5.552318 6.177968 6.540257 5.744042 7.360702 24 H 6.184988 6.347727 3.955012 5.071964 2.411905 25 H 5.299859 5.134147 4.306054 5.452861 2.722320 26 C 5.766563 6.153982 3.946491 5.455049 3.840981 27 C 5.439184 5.493328 4.357176 5.853921 3.670826 28 H 2.147601 1.082611 6.083504 6.887564 6.479557 29 H 3.842467 3.367609 4.450219 5.601059 3.490411 30 H 2.134427 3.378604 2.211938 3.084945 3.781545 31 H 5.983260 6.379204 4.615434 6.159316 4.830745 32 H 6.770090 7.162780 4.466457 5.831357 4.119479 33 H 4.736545 4.670481 4.530409 6.075619 4.117846 34 H 4.393566 5.210448 2.526981 4.046056 3.638176 35 H 5.733877 6.522794 2.526139 3.756627 3.143606 36 H 3.378087 2.146321 5.997491 7.002258 5.570872 37 H 1.082548 2.146389 4.608019 5.238877 5.776239 38 H 6.402326 6.315255 5.395893 6.854385 4.501968 39 O 6.029046 6.828079 2.597977 1.647297 2.519462 40 H 6.703032 7.500927 3.482987 2.253295 3.387390 41 O 5.950259 7.143043 2.670292 1.640982 4.286401 42 H 6.353075 7.544571 2.813813 2.246126 4.431081 11 12 13 14 15 11 C 0.000000 12 C 2.607805 0.000000 13 C 5.384637 6.022434 0.000000 14 C 6.272050 7.228287 1.396641 0.000000 15 C 5.916393 5.963428 1.398323 2.397030 0.000000 16 C 7.436847 8.196443 2.424527 1.389202 2.770865 17 C 7.137575 7.101856 2.426740 2.774965 1.387315 18 C 7.818151 8.141737 2.802326 2.405172 2.402308 19 H 6.251372 7.565523 2.146299 1.083665 3.381074 20 H 5.598191 5.236722 2.153412 3.385147 1.085725 21 H 8.210795 9.149838 3.403178 2.146726 3.853881 22 H 7.720464 7.338623 3.405212 3.857800 2.145529 23 H 8.817840 9.061051 3.885285 3.387353 3.384278 24 H 2.882291 1.098086 6.358980 7.607898 6.369567 25 H 3.635530 1.088640 6.285915 7.544857 5.980047 26 C 1.529300 2.414841 6.803890 7.741772 7.185113 27 C 2.490234 1.516407 6.958863 8.021348 7.038619 28 H 6.659960 6.336564 6.187407 6.580421 5.676940 29 H 4.232838 2.493541 5.921303 7.035460 5.433772 30 H 3.524360 4.588772 3.120391 3.621869 3.589936 31 H 2.175398 3.379241 7.440464 8.249604 7.892594 32 H 2.155755 2.783991 7.350818 8.335314 7.764967 33 H 2.884009 2.155860 6.944842 7.921885 6.963757 34 H 1.090710 3.417965 5.223329 5.915508 5.858681 35 H 1.088589 3.286832 5.382857 6.232572 6.082173 36 H 6.092689 4.864346 6.737038 7.566505 6.053544 37 H 5.630463 6.212032 4.508282 4.596610 4.501812 38 H 3.434442 2.193737 7.994340 9.088419 8.020095 39 O 4.537951 4.842627 2.867960 4.048340 3.302769 40 H 5.488209 5.728591 3.049810 4.102971 3.418882 41 O 4.630526 6.165181 2.775168 3.068492 4.069197 42 H 4.285392 6.086286 3.654861 3.963778 4.912178 16 17 18 19 20 16 C 0.000000 17 C 2.403725 0.000000 18 C 1.388017 1.389051 0.000000 19 H 2.143869 3.858609 3.385165 0.000000 20 H 3.856532 2.137856 3.381258 4.284010 0.000000 21 H 1.083020 3.385499 2.145127 2.468093 4.939549 22 H 3.385928 1.082840 2.147115 4.941448 2.458869 23 H 2.146394 2.146373 1.082959 4.279615 4.273967 24 H 8.662716 7.594109 8.657408 7.889401 5.597729 25 H 8.384865 7.005142 8.148031 8.017028 5.143009 26 C 8.856756 8.371995 9.139749 7.763105 6.739106 27 C 8.998811 8.131430 9.048843 8.243071 6.441073 28 H 6.517045 5.601037 6.042494 7.226041 5.686692 29 H 7.634032 6.184249 7.256787 7.626793 4.737776 30 H 4.425982 4.399635 4.766263 3.862520 3.806189 31 H 9.337738 9.021793 9.689067 8.194784 7.539313 32 H 9.519511 9.021662 9.828222 8.314162 7.261581 33 H 8.787766 7.931414 8.792809 8.185304 6.440460 34 H 7.029212 6.980368 7.502617 5.822501 5.718325 35 H 7.502769 7.376897 8.005782 6.085186 5.809032 36 H 7.775064 6.307720 7.192062 8.267202 5.608087 37 H 4.691625 4.598976 4.693434 5.035545 4.873825 38 H 10.061825 9.104469 10.069822 9.316681 7.356926 39 O 5.198902 4.640126 5.441297 4.311667 2.975840 40 H 5.155235 4.627873 5.373562 4.386366 3.180694 41 O 4.447176 5.190157 5.343015 2.603101 4.426010 42 H 5.342376 6.080824 6.259747 3.408802 5.168742 21 22 23 24 25 21 H 0.000000 22 H 4.280991 0.000000 23 H 2.472177 2.473517 0.000000 24 H 9.627541 7.855730 9.617758 0.000000 25 H 9.380318 7.080524 8.999531 1.743667 0.000000 26 C 9.648923 8.841588 10.106620 2.644250 3.424375 27 C 9.871644 8.422177 9.951269 2.142027 2.216633 28 H 7.119107 5.555908 6.328256 7.386317 6.098934 29 H 8.585313 6.163334 7.979879 3.486359 1.910972 30 H 5.137236 5.093609 5.652243 5.305417 5.025025 31 H 10.055209 9.524426 10.629287 3.703933 4.308844 32 H 10.327041 9.495031 10.828502 2.567049 3.789826 33 H 9.625170 8.190682 9.631792 3.055926 2.569744 34 H 7.712594 7.630155 8.468434 3.883781 4.348200 35 H 8.246406 8.039209 9.048556 3.227268 4.333283 36 H 8.599998 6.091875 7.641628 5.897858 4.314062 37 H 5.185417 5.031735 5.186921 7.135901 6.347968 38 H 10.947824 9.333631 10.959386 2.513151 2.622982 39 O 6.122847 5.262453 6.486624 4.680697 5.220187 40 H 6.045793 5.231351 6.375167 5.520863 6.031567 41 O 5.019466 6.159371 6.388318 6.191583 6.828008 42 H 5.867123 7.030795 7.305639 6.031465 6.866354 26 27 28 29 30 26 C 0.000000 27 C 1.536208 0.000000 28 H 7.144928 6.454087 0.000000 29 H 4.265950 3.054499 4.257841 0.000000 30 H 4.751222 4.918844 4.272339 4.284883 0.000000 31 H 1.090089 2.189161 7.295317 4.880814 5.075754 32 H 1.092067 2.147732 8.171689 5.000522 5.621071 33 H 2.171546 1.094347 5.566739 2.642338 4.572916 34 H 2.199310 3.118512 6.191226 4.514430 2.928442 35 H 2.201943 3.355726 7.567917 5.142835 4.028144 36 H 6.197465 5.073858 2.478721 2.425205 4.927874 37 H 6.542589 6.372551 2.479384 4.925013 2.446729 38 H 2.178954 1.090985 7.218088 3.653276 6.001999 39 O 5.784597 6.026004 7.803387 5.769156 4.430870 40 H 6.732322 6.958214 8.429674 6.555066 5.165573 41 O 6.132135 6.861161 8.037282 7.052530 3.925508 42 H 5.735561 6.644725 8.474452 7.253719 4.241429 31 32 33 34 35 31 H 0.000000 32 H 1.756316 0.000000 33 H 2.445355 3.043472 0.000000 34 H 2.381225 3.005791 3.158563 0.000000 35 H 2.814596 2.350633 3.911523 1.743307 0.000000 36 H 6.525707 7.096194 4.270577 6.006579 7.076801 37 H 6.669654 7.550408 5.666682 4.930589 6.323946 38 H 2.630967 2.398704 1.760686 4.101551 4.176418 39 O 6.676172 5.928202 6.459319 4.945196 4.187094 40 H 7.627096 6.835734 7.394277 5.872925 5.088815 41 O 6.684148 6.413981 7.119481 4.518236 4.106489 42 H 6.231216 5.924172 6.979594 4.201669 3.599829 36 37 38 39 40 36 H 0.000000 37 H 4.279316 0.000000 38 H 5.607119 7.355030 0.000000 39 O 7.471501 6.520783 6.887797 0.000000 40 H 8.165017 7.126673 7.797235 0.959909 0.000000 41 O 8.408362 6.055488 7.851195 2.724843 3.027311 42 H 8.749210 6.496662 7.591775 3.148619 3.554748 41 42 41 O 0.000000 42 H 0.959682 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3805990 0.2133347 0.1574974 Leave Link 202 at Sun Mar 4 16:35:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2051.9673393781 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032382820 Hartrees. Nuclear repulsion after empirical dispersion term = 2051.9641010961 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.55D-09 GePol: Maximum weight of points = 0.20662 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 390.033 Ang**2 GePol: Cavity volume = 490.220 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152542372 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2051.9488468589 Hartrees. Leave Link 301 at Sun Mar 4 16:35:47 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44752 LenP2D= 96741. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 16:35:50 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 16:35:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000030 0.000047 Rot= 1.000000 0.000013 -0.000013 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46243270549 Leave Link 401 at Sun Mar 4 16:35:59 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2367. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2511 842. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-12 for 1810 1809. E= -1479.00548047708 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00548047708 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 3.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=6.65D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1479.00552953717 Delta-E= -0.000049060090 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00552953717 IErMin= 2 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.09D-04 DE=-4.91D-05 OVMax= 4.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1479.00553274552 Delta-E= -0.000003208353 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00553274552 IErMin= 3 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01-0.141D-01 0.103D+01 Coeff: -0.144D-01-0.141D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=3.66D-05 DE=-3.21D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.55D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00553289197 Delta-E= -0.000000146443 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00553289197 IErMin= 4 ErrMin= 6.97D-06 ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-08 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.110D+00 0.507D+00 0.600D+00 Coeff: 0.255D-02-0.110D+00 0.507D+00 0.600D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.97D-05 DE=-1.46D-07 OVMax= 6.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.00D-01 E= -1479.00553294088 Delta-E= -0.000000048912 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00553294088 IErMin= 5 ErrMin= 2.26D-06 ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 4.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.498D-01 0.111D+00 0.268D+00 0.668D+00 Coeff: 0.282D-02-0.498D-01 0.111D+00 0.268D+00 0.668D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=5.07D-06 DE=-4.89D-08 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.42D-01 7.97D-01 E= -1479.00553294527 Delta-E= -0.000000004391 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00553294527 IErMin= 6 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 3.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-03-0.868D-02-0.370D-02 0.467D-01 0.245D+00 0.720D+00 Coeff: 0.820D-03-0.868D-02-0.370D-02 0.467D-01 0.245D+00 0.720D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=1.40D-06 DE=-4.39D-09 OVMax= 4.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.51D-01 8.35D-01 CP: 9.73D-01 E= -1479.00553294544 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00553294544 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.359D-02-0.181D-01-0.179D-01 0.132D-01 0.308D+00 Coeff-Com: 0.712D+00 Coeff: -0.462D-04 0.359D-02-0.181D-01-0.179D-01 0.132D-01 0.308D+00 Coeff: 0.712D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=6.25D-07 DE=-1.72D-10 OVMax= 1.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.11D+00 1.19D+00 7.55D-01 8.49D-01 CP: 1.04D+00 8.52D-01 E= -1479.00553294554 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00553294554 IErMin= 8 ErrMin= 5.71D-08 ErrMax= 5.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-04 0.230D-02-0.861D-02-0.114D-01-0.804D-02 0.103D+00 Coeff-Com: 0.334D+00 0.589D+00 Coeff: -0.729D-04 0.230D-02-0.861D-02-0.114D-01-0.804D-02 0.103D+00 Coeff: 0.334D+00 0.589D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=2.12D-07 DE=-9.91D-11 OVMax= 5.13D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00553295 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473733616000D+03 PE=-7.583396282743D+03 EE= 2.578708286938D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 16:52:00 2018, MaxMem= 3087007744 cpu: 11469.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 16:52:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55380466D+02 Leave Link 801 at Sun Mar 4 16:52:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 16:52:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 16:52:01 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 16:52:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 16:52:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44752 LenP2D= 96741. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 16:52:23 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 16:52:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 16:57:09 2018, MaxMem= 3087007744 cpu: 3432.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.65834447D-01-1.50108773D-01 1.56778785D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003432 -0.000034522 -0.000116552 2 6 -0.000029974 0.000028034 -0.000029408 3 6 -0.000167341 0.000265300 -0.000011260 4 6 0.000063230 -0.000183797 -0.000101712 5 6 -0.000194714 0.000275718 0.000015900 6 6 0.000048329 -0.000180073 -0.000074455 7 6 -0.000089688 0.000051966 -0.000058335 8 8 -0.000002528 -0.000001631 -0.000075738 9 14 0.000012780 0.000040144 0.000006377 10 1 0.000001878 -0.000002823 -0.000007492 11 6 -0.000000196 -0.000041122 0.000011146 12 6 0.000015410 -0.000051430 -0.000009996 13 6 0.000044946 -0.000011973 0.000029867 14 6 0.000016644 0.000027162 0.000010894 15 6 0.000091417 -0.000063009 0.000057947 16 6 0.000032987 0.000017921 0.000021103 17 6 0.000107976 -0.000073199 0.000069094 18 6 0.000078295 -0.000032714 0.000049348 19 1 -0.000001161 0.000005207 -0.000000821 20 1 0.000008031 -0.000007629 0.000005634 21 1 0.000000782 0.000003608 0.000000579 22 1 0.000010903 -0.000009163 0.000007051 23 1 0.000007008 -0.000003299 0.000004726 24 1 0.000004303 -0.000007509 -0.000001968 25 1 0.000002983 -0.000002567 0.000002082 26 6 0.000003446 -0.000075182 0.000068845 27 6 -0.000008435 -0.000059606 0.000066459 28 1 -0.000008625 0.000004565 -0.000003556 29 1 -0.000034191 0.000034768 0.000004539 30 1 0.000028540 -0.000023786 -0.000004914 31 1 -0.000001627 -0.000006627 0.000008787 32 1 0.000002899 -0.000009165 0.000005351 33 1 -0.000004131 -0.000001323 0.000005689 34 1 -0.000001955 -0.000000868 0.000000486 35 1 0.000002378 -0.000004864 -0.000000294 36 1 -0.000037749 0.000034715 -0.000000289 37 1 0.000025509 -0.000022499 -0.000016034 38 1 -0.000001162 -0.000007419 0.000009087 39 8 -0.000040157 0.000094719 0.000031786 40 1 0.000041636 -0.000039022 0.000011378 41 8 -0.000027274 0.000062936 0.000007716 42 1 -0.000004835 0.000010056 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275718 RMS 0.000059466 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 16:57:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 300 Point Number: 230 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437005 -0.280642 -1.228160 2 6 1.583951 -0.413108 0.604413 3 6 2.719022 0.033645 1.283391 4 6 0.565477 -1.004484 1.356665 5 6 2.828184 -0.092301 2.661282 6 6 0.677723 -1.138835 2.732854 7 6 1.807666 -0.679941 3.392372 8 8 -0.335146 -0.527825 -1.188441 9 14 -1.663768 0.364883 -1.319695 10 1 1.123275 0.998732 -1.716285 11 6 1.525305 -1.925554 -2.082985 12 6 3.256575 -0.018729 -1.673877 13 6 -2.347312 0.953423 0.306292 14 6 -3.494777 0.395927 0.874737 15 6 -1.684911 1.961438 1.013709 16 6 -3.965851 0.830459 2.107277 17 6 -2.149899 2.399270 2.245266 18 6 -3.293704 1.832673 2.793117 19 1 -4.026714 -0.382626 0.340672 20 1 -0.788809 2.410787 0.596712 21 1 -4.858918 0.389187 2.532298 22 1 -1.621949 3.179938 2.778528 23 1 -3.660079 2.173222 3.753635 24 1 3.212022 0.324291 -2.716060 25 1 3.770652 0.768527 -1.125160 26 6 2.968147 -2.293307 -2.431873 27 6 3.913872 -1.384633 -1.631965 28 1 1.891970 -0.778459 4.467190 29 1 3.538979 0.489079 0.751020 30 1 -0.325847 -1.357827 0.861847 31 1 3.162978 -3.348724 -2.241008 32 1 3.141595 -2.120354 -3.496116 33 1 3.990897 -1.737069 -0.598790 34 1 1.062853 -2.623753 -1.384197 35 1 0.867896 -1.881570 -2.949533 36 1 3.717347 0.271771 3.159875 37 1 -0.129603 -1.598227 3.288816 38 1 4.918913 -1.398208 -2.056176 39 8 -1.248790 1.662019 -2.246419 40 1 -1.916902 2.338903 -2.376343 41 8 -2.881070 -0.505120 -1.993559 42 1 -2.642025 -1.127488 -2.683852 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 25.58898 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. Point Number231 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 16:57:10 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437036 -0.280964 -1.229244 2 6 0 1.583131 -0.412419 0.603374 3 6 0 2.715235 0.040126 1.283393 4 6 0 0.566873 -1.008992 1.354501 5 6 0 2.823760 -0.085520 2.661375 6 6 0 0.678617 -1.143214 2.730734 7 6 0 1.805647 -0.678699 3.391353 8 8 0 -0.335187 -0.527825 -1.189764 9 14 0 -1.663631 0.365311 -1.319610 10 1 0 1.123724 0.998026 -1.718633 11 6 0 1.525282 -1.926511 -2.082734 12 6 0 3.256977 -0.019956 -1.674073 13 6 0 -2.346244 0.953104 0.307016 14 6 0 -3.494373 0.396546 0.875024 15 6 0 -1.682762 1.959935 1.015106 16 6 0 -3.965068 0.830852 2.107786 17 6 0 -2.147342 2.397510 2.246907 18 6 0 -3.291842 1.831875 2.794307 19 1 0 -4.027141 -0.381074 0.340428 20 1 0 -0.786188 2.408613 0.598411 21 1 0 -4.858674 0.390327 2.532451 22 1 0 -1.618556 3.177250 2.780699 23 1 0 -3.657920 2.172248 3.755001 24 1 0 3.213329 0.322174 -2.716590 25 1 0 3.771217 0.767402 -1.125698 26 6 0 2.968247 -2.295096 -2.430254 27 6 0 3.913649 -1.386088 -1.630377 28 1 0 1.889496 -0.777073 4.466218 29 1 0 3.533137 0.500242 0.751822 30 1 0 -0.322348 -1.366408 0.858728 31 1 0 3.162527 -3.350427 -2.238357 32 1 0 3.142578 -2.123097 -3.494511 33 1 0 3.989606 -1.737491 -0.596758 34 1 0 1.062064 -2.624010 -1.383749 35 1 0 0.868482 -1.882947 -2.949768 36 1 0 3.710494 0.283229 3.160903 37 1 0 -0.126812 -1.606861 3.285900 38 1 0 4.919068 -1.400457 -2.053664 39 8 0 -1.248759 1.662946 -2.245708 40 1 0 -1.916957 2.339433 -2.375902 41 8 0 -2.881565 -0.503889 -1.993401 42 1 0 -2.643122 -1.125532 -2.684540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843126 0.000000 3 C 2.837294 1.396024 0.000000 4 C 2.821869 1.397452 2.391895 0.000000 5 C 4.134987 2.425158 1.387947 2.766633 0.000000 6 C 4.123118 2.424431 2.764579 1.387271 2.392731 7 C 4.652309 2.809492 2.405733 2.406745 1.386103 8 O 1.789770 2.628423 3.967890 2.741991 5.000585 9 Si 3.168591 3.852816 5.104491 3.743624 6.015660 10 H 1.404807 2.755382 3.530247 3.712460 4.821687 11 C 1.855817 3.083990 4.076084 3.684423 5.251844 12 C 1.891608 2.853515 3.007275 4.169785 4.357532 13 C 4.265703 4.170427 5.235017 3.665145 5.775005 14 C 5.404235 5.148714 6.233219 4.324251 6.583482 15 C 4.448806 4.057541 4.806248 3.740397 5.215633 16 C 6.446288 5.881453 6.777264 4.948833 6.872727 17 C 5.666182 4.951094 5.489105 4.446078 5.572170 18 C 6.558608 5.796758 6.448116 5.003324 6.410512 19 H 5.686047 5.616518 6.821014 4.746324 7.239406 20 H 3.939146 3.684007 4.282393 3.752661 4.848529 21 H 7.364574 6.772192 7.684197 5.725576 7.698236 22 H 6.113553 5.279892 5.555647 4.933027 5.513082 23 H 7.537873 6.639418 7.160439 5.807888 6.950231 24 H 2.393990 3.770853 4.040732 5.034830 5.407447 25 H 2.560897 3.028099 2.729056 4.424339 3.995882 26 C 2.800672 3.829611 4.394138 4.663157 5.552277 27 C 2.741499 3.371793 3.458372 4.500290 4.615027 28 H 5.734904 3.892094 3.388219 3.389086 2.146754 29 H 2.988067 2.158126 1.078535 3.382267 2.119605 30 H 2.938239 2.146194 3.374253 1.079004 3.845543 31 H 3.662954 4.381988 4.909037 5.012820 5.897605 32 H 3.381384 4.706480 5.262179 5.602535 6.492172 33 H 3.006181 2.997875 2.884253 4.006648 3.834532 34 H 2.377885 3.018493 4.116338 3.217376 5.090238 35 H 2.418637 3.911265 5.002835 4.402442 6.207961 36 H 4.975973 3.398610 2.138850 3.849062 1.082498 37 H 4.958845 3.398020 3.847054 2.137510 3.377926 38 H 3.749331 4.377733 4.250660 5.541700 5.324563 39 O 3.467777 4.521505 5.549896 4.837073 6.612262 40 H 4.408013 5.357181 6.335176 5.594396 7.330004 41 O 4.391349 5.165764 6.508264 4.832732 7.375141 42 H 4.413488 5.401863 6.768696 5.160572 7.716685 6 7 8 9 10 6 C 0.000000 7 C 1.386502 0.000000 8 O 4.095950 5.058909 0.000000 9 Si 4.916000 5.942980 1.606024 0.000000 10 H 4.957812 5.421105 2.176315 2.885982 0.000000 11 C 4.949734 5.621500 2.493003 4.000496 2.974346 12 C 5.226085 5.310257 3.660072 4.948379 2.364116 13 C 4.406669 5.423477 2.911675 1.859402 4.018202 14 C 4.819581 5.964752 3.885648 2.858148 5.330633 15 C 4.260167 4.977744 3.586971 2.827382 4.034224 16 C 5.084172 6.101429 5.088799 4.154562 6.369084 17 C 4.555970 5.137990 4.863353 4.133262 5.327658 18 C 4.961828 5.713479 5.493889 4.661137 6.368607 19 H 5.332784 6.589244 3.999193 2.983119 5.716035 20 H 4.394078 4.904041 3.467512 2.936630 3.317561 21 H 5.749144 6.803948 5.929572 5.004728 7.364109 22 H 4.893455 5.192919 5.580250 4.972079 5.702026 23 H 5.554004 6.173387 6.540769 5.744031 7.362309 24 H 6.184291 6.347462 3.955460 5.073278 2.412290 25 H 5.299688 5.134045 4.306306 5.453150 2.722863 26 C 5.762381 6.152681 3.946485 5.455785 3.841006 27 C 5.435412 5.491980 4.356990 5.854060 3.670895 28 H 2.147601 1.082609 6.082883 6.885169 6.479951 29 H 3.842567 3.367676 4.448664 5.596019 3.486576 30 H 2.134515 3.378682 2.213528 3.089182 3.784768 31 H 5.977747 6.377529 4.615260 6.159756 4.830722 32 H 6.766458 7.161619 4.466721 5.832838 4.119578 33 H 4.731598 4.668591 4.529767 6.074815 4.117638 34 H 4.389619 5.209486 2.526644 4.045932 3.638007 35 H 5.731610 6.522139 2.526418 3.758147 3.143381 36 H 3.378174 2.146358 5.996136 6.997353 5.568859 37 H 1.082541 2.146393 4.608612 5.240419 5.778809 38 H 6.398286 6.313678 5.395833 6.854830 4.502178 39 O 6.029452 6.825625 2.597905 1.647311 2.519643 40 H 6.703996 7.498542 3.482828 2.253239 3.387789 41 O 5.949881 7.141154 2.670289 1.640995 4.286442 42 H 6.352910 7.543718 2.813925 2.246118 4.430756 11 12 13 14 15 11 C 0.000000 12 C 2.607819 0.000000 13 C 5.384403 6.022262 0.000000 14 C 6.272309 7.228560 1.396635 0.000000 15 C 5.915456 5.962606 1.398323 2.397027 0.000000 16 C 7.436898 8.196600 2.424523 1.389201 2.770866 17 C 7.136604 7.101048 2.426736 2.774962 1.387314 18 C 7.817652 8.141420 2.802322 2.405169 2.402310 19 H 6.252159 7.566174 2.146291 1.083664 3.381069 20 H 5.596850 5.235390 2.153414 3.385143 1.085722 21 H 8.211124 9.150244 3.403172 2.146723 3.853884 22 H 7.719136 7.337433 3.405211 3.857798 2.145529 23 H 8.817288 9.060706 3.885281 3.387350 3.384280 24 H 2.882336 1.098089 6.359962 7.609105 6.370205 25 H 3.635561 1.088619 6.285736 7.545145 5.979219 26 C 1.529305 2.414837 6.803474 7.741786 7.183848 27 C 2.490177 1.516392 6.957842 8.020823 7.036637 28 H 6.659026 6.336118 6.183361 6.577241 5.671191 29 H 4.237371 2.496364 5.913548 7.029354 5.422695 30 H 3.518473 4.586892 3.127407 3.629052 3.597185 31 H 2.175391 3.379256 7.439479 8.249076 7.890613 32 H 2.155784 2.783933 7.351311 8.336099 7.764773 33 H 2.883877 2.155755 6.942557 7.920239 6.960231 34 H 1.090713 3.418044 5.222163 5.914975 5.856716 35 H 1.088592 3.286798 5.383706 6.233748 6.082500 36 H 6.095394 4.865654 6.728853 7.559642 6.041771 37 H 5.626173 6.210444 4.511434 4.600699 4.505498 38 H 3.434438 2.193723 7.993548 9.088037 8.018338 39 O 4.539390 4.843612 2.867883 4.047903 3.302949 40 H 5.489374 5.729648 3.050287 4.102629 3.420205 41 O 4.631645 6.165862 2.775124 3.068253 4.069234 42 H 4.287112 6.087241 3.654897 3.963817 4.912207 16 17 18 19 20 16 C 0.000000 17 C 2.403726 0.000000 18 C 1.388017 1.389053 0.000000 19 H 2.143869 3.858606 3.385164 0.000000 20 H 3.856529 2.137850 3.381255 4.284004 0.000000 21 H 1.083021 3.385504 2.145133 2.468090 4.939548 22 H 3.385928 1.082840 2.147116 4.941445 2.458865 23 H 2.146392 2.146378 1.082959 4.279614 4.273965 24 H 8.663875 7.594742 8.658315 7.890775 5.598088 25 H 8.385079 7.004360 8.147781 8.017662 5.141601 26 C 8.856423 8.370522 9.138744 7.763737 6.737468 27 C 8.997937 8.129241 9.047221 8.243196 6.438611 28 H 6.513335 5.594585 6.037231 7.223957 5.680475 29 H 7.626992 6.172742 7.247436 7.622583 4.724614 30 H 4.433679 4.407349 4.774241 3.868464 3.812308 31 H 9.336737 9.019483 9.687251 8.195030 7.536984 32 H 9.519988 9.021254 9.828163 8.315423 7.261102 33 H 8.785658 7.927597 8.789720 8.184523 6.436366 34 H 7.028438 6.978367 7.501171 5.822676 5.715967 35 H 7.503783 7.377190 8.006410 6.086718 5.809044 36 H 7.766800 6.294428 7.180906 8.262407 5.594977 37 H 4.697085 4.604024 4.699360 5.038941 4.876617 38 H 10.061028 9.102396 10.068259 9.316946 7.354757 39 O 5.198426 4.640111 5.441000 4.311093 2.976408 40 H 5.155001 4.628911 5.373917 4.385486 3.182761 41 O 4.446937 5.190126 5.342870 2.602726 4.426145 42 H 5.342413 6.080854 6.259781 3.408835 5.168767 21 22 23 24 25 21 H 0.000000 22 H 4.280997 0.000000 23 H 2.472182 2.473520 0.000000 24 H 9.628827 7.856128 9.618645 0.000000 25 H 9.380792 7.079332 8.999271 1.743675 0.000000 26 C 9.648867 8.839647 10.105476 2.644269 3.424255 27 C 9.871091 8.419438 9.949508 2.142070 2.216417 28 H 7.116184 5.548339 6.322827 7.386041 6.098835 29 H 8.579348 6.150012 7.970319 3.487673 1.911318 30 H 5.144485 5.100878 5.660082 5.304264 5.024775 31 H 10.054527 9.521567 10.627265 3.703956 4.308715 32 H 10.327710 9.494226 10.828305 2.567006 3.789650 33 H 9.623493 8.186169 9.628526 3.055898 2.569428 34 H 7.712197 7.627776 8.466941 3.883865 4.348306 35 H 8.247594 8.039229 9.049135 3.227265 4.333295 36 H 8.592850 6.076075 7.629867 5.898610 4.314285 37 H 5.191047 5.036690 5.193308 7.134956 6.347751 38 H 10.947310 9.330969 10.957625 2.513260 2.622650 39 O 6.122242 5.262569 6.486290 4.682908 5.220784 40 H 6.045216 5.232735 6.375491 5.523155 6.032381 41 O 5.019155 6.159383 6.388158 6.192989 6.828513 42 H 5.867154 7.030825 7.305673 6.032819 6.867090 26 27 28 29 30 26 C 0.000000 27 C 1.536191 0.000000 28 H 7.143488 6.452640 0.000000 29 H 4.273011 3.062336 4.257913 0.000000 30 H 4.744247 4.913217 4.272417 4.284924 0.000000 31 H 1.090088 2.189167 7.293427 4.889393 5.066815 32 H 1.092071 2.147726 8.170385 5.006574 5.615067 33 H 2.171590 1.094359 5.564763 2.652259 4.566080 34 H 2.199293 3.118463 6.190147 4.519713 2.920079 35 H 2.201994 3.355697 7.567184 5.146041 4.023621 36 H 6.201590 5.077820 2.478734 2.425329 4.927994 37 H 6.536625 6.367405 2.479354 4.925105 2.446878 38 H 2.178968 1.090984 7.216355 3.661177 5.996301 39 O 5.786475 6.027080 7.800787 5.762256 4.435397 40 H 6.734021 6.959259 8.427117 6.547428 5.170964 41 O 6.133479 6.861851 8.035192 7.049321 3.927871 42 H 5.737596 6.646081 8.473452 7.252441 4.242495 31 32 33 34 35 31 H 0.000000 32 H 1.756320 0.000000 33 H 2.445500 3.043538 0.000000 34 H 2.381172 3.005789 3.158444 0.000000 35 H 2.814648 2.350729 3.911423 1.743291 0.000000 36 H 6.531135 7.099821 4.275655 6.009997 7.078816 37 H 6.661620 7.545156 5.660123 4.924798 6.320632 38 H 2.630956 2.398785 1.760701 4.101505 4.176487 39 O 6.677829 5.931059 6.459294 4.945793 4.189482 40 H 7.628537 6.838446 7.394197 5.873219 5.090823 41 O 6.685344 6.416031 7.119366 4.518717 4.108442 42 H 6.233362 5.926678 6.980431 4.203083 3.602137 36 37 38 39 40 36 H 0.000000 37 H 4.279367 0.000000 38 H 5.611342 7.349452 0.000000 39 O 7.465203 6.522966 6.889369 0.000000 40 H 8.157965 7.129786 7.798837 0.959726 0.000000 41 O 8.404858 6.056090 7.852219 2.724864 3.026756 42 H 8.747699 6.496895 7.593439 3.148401 3.553667 41 42 41 O 0.000000 42 H 0.959671 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3806288 0.2133985 0.1575680 Leave Link 202 at Sun Mar 4 16:57:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.0747283179 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032395425 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.0714887755 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20662 GePol: Number of points with low weight = 212 GePol: Fraction of low-weight points (<1% of avg) = 6.08% GePol: Cavity surface area = 390.028 Ang**2 GePol: Cavity volume = 490.220 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152564996 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.0562322758 Hartrees. Leave Link 301 at Sun Mar 4 16:57:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44761 LenP2D= 96754. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 16:57:14 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 16:57:14 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 -0.000036 0.000036 Rot= 1.000000 0.000015 -0.000013 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46248983724 Leave Link 401 at Sun Mar 4 16:57:22 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 6.32D-15 for 1309 1140. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2325. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-13 for 1811 1810. E= -1479.00550386756 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00550386756 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=6.72D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 E= -1479.00555265602 Delta-E= -0.000048788455 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00555265602 IErMin= 2 ErrMin= 5.68D-05 ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.11D-04 DE=-4.88D-05 OVMax= 4.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.09D+00 E= -1479.00555584889 Delta-E= -0.000003192870 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00555584889 IErMin= 3 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.525D-01 0.968D+00 Coeff: -0.208D-01 0.525D-01 0.968D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=3.80D-05 DE=-3.19D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 1.11D+00 1.03D+00 E= -1479.00555599164 Delta-E= -0.000000142755 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00555599164 IErMin= 4 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 9.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.112D+00 0.521D+00 0.589D+00 Coeff: 0.206D-02-0.112D+00 0.521D+00 0.589D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=2.17D-05 DE=-1.43D-07 OVMax= 6.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.11D+00 1.14D+00 7.17D-01 E= -1479.00555606227 Delta-E= -0.000000070626 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00555606227 IErMin= 5 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 7.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.517D-01 0.113D+00 0.231D+00 0.705D+00 Coeff: 0.285D-02-0.517D-01 0.113D+00 0.231D+00 0.705D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=5.25D-06 DE=-7.06D-08 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.60D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.47D-01 8.13D-01 E= -1479.00555606612 Delta-E= -0.000000003854 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00555606612 IErMin= 6 ErrMin= 6.44D-07 ErrMax= 6.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D-03-0.114D-01 0.217D-02 0.439D-01 0.280D+00 0.685D+00 Coeff: 0.969D-03-0.114D-01 0.217D-02 0.439D-01 0.280D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.46D-06 DE=-3.85D-09 OVMax= 5.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.52D-01 8.59D-01 CP: 9.45D-01 E= -1479.00555606643 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00555606643 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.327D-02-0.173D-01-0.167D-01 0.167D-01 0.301D+00 Coeff-Com: 0.713D+00 Coeff: -0.134D-04 0.327D-02-0.173D-01-0.167D-01 0.167D-01 0.301D+00 Coeff: 0.713D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.52D-07 DE=-3.09D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.89D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.58D-01 8.71D-01 CP: 1.02D+00 8.40D-01 E= -1479.00555606647 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00555606647 IErMin= 8 ErrMin= 6.00D-08 ErrMax= 6.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-04 0.238D-02-0.848D-02-0.109D-01-0.105D-01 0.942D-01 Coeff-Com: 0.329D+00 0.604D+00 Coeff: -0.727D-04 0.238D-02-0.848D-02-0.109D-01-0.105D-01 0.942D-01 Coeff: 0.329D+00 0.604D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.68D-07 DE=-3.18D-11 OVMax= 5.04D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00555607 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0036 KE= 1.473733847773D+03 PE=-7.583612923270D+03 EE= 2.578817287155D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 17:13:24 2018, MaxMem= 3087007744 cpu: 11478.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 17:13:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55417058D+02 Leave Link 801 at Sun Mar 4 17:13:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 17:13:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 17:13:25 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 17:13:25 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 17:13:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44761 LenP2D= 96754. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 17:13:47 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 17:13:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 17:18:33 2018, MaxMem= 3087007744 cpu: 3431.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.66043057D-01-1.50636989D-01 1.56310746D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005768 -0.000035830 -0.000117526 2 6 -0.000026350 0.000030353 -0.000026689 3 6 -0.000168287 0.000277373 -0.000018447 4 6 0.000071446 -0.000185663 -0.000103861 5 6 -0.000195233 0.000285840 0.000022834 6 6 0.000057389 -0.000180666 -0.000075404 7 6 -0.000087111 0.000056453 -0.000062196 8 8 -0.000002719 0.000002043 -0.000073498 9 14 0.000016063 0.000042951 0.000007715 10 1 0.000002018 -0.000003053 -0.000007693 11 6 -0.000001156 -0.000041396 0.000009990 12 6 0.000016889 -0.000053913 -0.000008573 13 6 0.000043782 -0.000013459 0.000030851 14 6 0.000017841 0.000025398 0.000012061 15 6 0.000088761 -0.000063443 0.000058919 16 6 0.000033705 0.000016737 0.000023210 17 6 0.000106663 -0.000074056 0.000069662 18 6 0.000078378 -0.000034260 0.000049892 19 1 -0.000000715 0.000005320 -0.000000531 20 1 0.000009861 -0.000006429 0.000005411 21 1 0.000001806 0.000003889 0.000000428 22 1 0.000010898 -0.000008927 0.000007197 23 1 0.000007065 -0.000003362 0.000004817 24 1 0.000004609 -0.000007703 -0.000001798 25 1 0.000003143 -0.000002956 0.000003165 26 6 0.000001984 -0.000076514 0.000067929 27 6 -0.000009053 -0.000063110 0.000067614 28 1 -0.000009123 0.000004443 -0.000003718 29 1 -0.000046106 0.000027240 0.000009627 30 1 0.000028227 -0.000025411 -0.000005970 31 1 -0.000001914 -0.000006681 0.000008511 32 1 0.000002742 -0.000009145 0.000005479 33 1 -0.000004191 -0.000001847 0.000004918 34 1 -0.000001977 -0.000000617 0.000000321 35 1 0.000002419 -0.000004865 -0.000000313 36 1 -0.000049832 0.000028624 -0.000006024 37 1 0.000024199 -0.000024962 -0.000014485 38 1 -0.000001479 -0.000007747 0.000009379 39 8 0.000087530 -0.000045663 0.000046803 40 1 -0.000086671 0.000096848 -0.000006068 41 8 -0.000029348 0.000075616 0.000013375 42 1 -0.000001922 0.000002551 -0.000007316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285840 RMS 0.000061786 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 17:18:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 300 Point Number: 231 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437036 -0.280964 -1.229244 2 6 1.583131 -0.412419 0.603374 3 6 2.715235 0.040126 1.283393 4 6 0.566873 -1.008992 1.354501 5 6 2.823760 -0.085520 2.661375 6 6 0.678617 -1.143214 2.730734 7 6 1.805647 -0.678699 3.391353 8 8 -0.335187 -0.527825 -1.189764 9 14 -1.663631 0.365311 -1.319610 10 1 1.123724 0.998026 -1.718633 11 6 1.525282 -1.926511 -2.082734 12 6 3.256977 -0.019956 -1.674073 13 6 -2.346244 0.953104 0.307016 14 6 -3.494373 0.396546 0.875024 15 6 -1.682762 1.959935 1.015106 16 6 -3.965068 0.830852 2.107786 17 6 -2.147342 2.397510 2.246907 18 6 -3.291842 1.831875 2.794307 19 1 -4.027141 -0.381074 0.340428 20 1 -0.786188 2.408613 0.598411 21 1 -4.858674 0.390327 2.532451 22 1 -1.618556 3.177250 2.780699 23 1 -3.657920 2.172248 3.755001 24 1 3.213329 0.322174 -2.716590 25 1 3.771217 0.767402 -1.125698 26 6 2.968247 -2.295096 -2.430254 27 6 3.913649 -1.386088 -1.630377 28 1 1.889496 -0.777073 4.466218 29 1 3.533137 0.500242 0.751822 30 1 -0.322348 -1.366408 0.858728 31 1 3.162527 -3.350427 -2.238357 32 1 3.142578 -2.123097 -3.494511 33 1 3.989606 -1.737491 -0.596758 34 1 1.062064 -2.624010 -1.383749 35 1 0.868482 -1.882947 -2.949768 36 1 3.710494 0.283229 3.160903 37 1 -0.126812 -1.606861 3.285900 38 1 4.919068 -1.400457 -2.053664 39 8 -1.248759 1.662946 -2.245708 40 1 -1.916957 2.339433 -2.375902 41 8 -2.881565 -0.503889 -1.993401 42 1 -2.643122 -1.125532 -2.684540 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11149 NET REACTION COORDINATE UP TO THIS POINT = 25.70047 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. Point Number232 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 17:18:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437082 -0.281294 -1.230320 2 6 0 1.582311 -0.411707 0.602345 3 6 0 2.711402 0.046595 1.283384 4 6 0 0.568323 -1.013471 1.352357 5 6 0 2.819304 -0.078742 2.661455 6 6 0 0.679578 -1.147546 2.728636 7 6 0 1.803651 -0.677405 3.390340 8 8 0 -0.335221 -0.527845 -1.191106 9 14 0 -1.663481 0.365722 -1.319549 10 1 0 1.124190 0.997308 -1.720979 11 6 0 1.525253 -1.927458 -2.082506 12 6 0 3.257413 -0.021214 -1.674208 13 6 0 -2.345200 0.952824 0.307701 14 6 0 -3.493961 0.397149 0.875293 15 6 0 -1.680667 1.958478 1.016481 16 6 0 -3.964271 0.831198 2.108291 17 6 0 -2.144859 2.395787 2.248525 18 6 0 -3.290018 1.831068 2.795482 19 1 0 -4.027525 -0.379560 0.340171 20 1 0 -0.783568 2.406474 0.600154 21 1 0 -4.858375 0.391367 2.532618 22 1 0 -1.615246 3.174602 2.782853 23 1 0 -3.655797 2.171240 3.756361 24 1 0 3.214720 0.320096 -2.717035 25 1 0 3.771826 0.766179 -1.126088 26 6 0 2.968326 -2.296876 -2.428689 27 6 0 3.913420 -1.387593 -1.628800 28 1 0 1.887053 -0.775652 4.465249 29 1 0 3.527197 0.511243 0.752569 30 1 0 -0.318749 -1.375027 0.855627 31 1 0 3.162037 -3.352132 -2.235816 32 1 0 3.143532 -2.125779 -3.492950 33 1 0 3.988298 -1.738028 -0.594763 34 1 0 1.061281 -2.624269 -1.383331 35 1 0 0.869045 -1.884298 -2.950009 36 1 0 3.703587 0.294535 3.161879 37 1 0 -0.123896 -1.615511 3.283013 38 1 0 4.919218 -1.402757 -2.051153 39 8 0 -1.248789 1.663787 -2.245166 40 1 0 -1.916165 2.342370 -2.371506 41 8 0 -2.882040 -0.502729 -1.993181 42 1 0 -2.644284 -1.123408 -2.685453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.843030 0.000000 3 C 2.837271 1.395959 0.000000 4 C 2.821532 1.397430 2.391921 0.000000 5 C 4.134910 2.425067 1.387960 2.766654 0.000000 6 C 4.122806 2.424355 2.764604 1.387262 2.392756 7 C 4.652072 2.809360 2.405713 2.406730 1.386081 8 O 1.789799 2.628095 3.966735 2.742522 4.999495 9 Si 3.168609 3.851395 5.100658 3.744624 6.011764 10 H 1.404803 2.755546 3.528355 3.714514 4.820480 11 C 1.855762 3.083696 4.078364 3.680947 5.253331 12 C 1.891635 2.853269 3.008334 4.168438 4.358122 13 C 4.265467 4.168226 5.229000 3.666911 5.768569 14 C 5.404542 5.147551 6.228640 4.326613 6.578309 15 C 4.448039 4.054172 4.797584 3.742092 5.206338 16 C 6.446594 5.880243 6.772052 4.951630 6.866649 17 C 5.665635 4.948103 5.480281 4.448316 5.562079 18 C 6.558553 5.794780 6.441105 5.006076 6.402277 19 H 5.686653 5.616051 6.817946 4.748492 7.235877 20 H 3.937768 3.679610 4.272078 3.753590 4.837969 21 H 7.365118 6.771508 7.679908 5.728494 7.693137 22 H 6.112731 5.276419 5.545514 4.935002 5.501293 23 H 7.537860 6.637560 7.153388 5.810749 6.941770 24 H 2.394157 3.770753 4.041222 5.034061 5.407733 25 H 2.561073 3.028015 2.729076 4.424057 3.995833 26 C 2.800601 3.829108 4.397425 4.658696 5.554448 27 C 2.741338 3.371117 3.461582 4.496325 4.616976 28 H 5.734663 3.891959 3.388201 3.389056 2.146729 29 H 2.988067 2.158005 1.078510 3.382224 2.119680 30 H 2.937749 2.146198 3.374285 1.079055 3.845614 31 H 3.662859 4.381414 4.913164 5.007162 5.900492 32 H 3.381359 4.706048 5.264912 5.598743 6.494011 33 H 3.005779 2.996827 2.888387 4.001561 3.837022 34 H 2.377850 3.018246 4.119196 3.212735 5.092214 35 H 2.418599 3.911073 5.004422 4.399901 6.209032 36 H 4.975946 3.398501 2.138844 3.849044 1.082459 37 H 4.958524 3.397980 3.847081 2.137534 3.377931 38 H 3.749229 4.377006 4.253729 5.537664 5.326475 39 O 3.468019 4.520080 5.545187 4.838572 6.607627 40 H 4.407968 5.354256 6.327968 5.594774 7.322373 41 O 4.391560 5.164830 6.505707 4.833061 7.372294 42 H 4.414081 5.401874 6.767861 5.161089 7.715669 6 7 8 9 10 6 C 0.000000 7 C 1.386515 0.000000 8 O 4.096123 5.058338 0.000000 9 Si 4.916067 5.940722 1.606000 0.000000 10 H 4.959551 5.421431 2.176404 2.886374 0.000000 11 C 4.946768 5.620693 2.492965 4.001100 2.974191 12 C 5.224834 5.309770 3.660201 4.948808 2.364363 13 C 4.407013 5.419712 2.911841 1.859401 4.019227 14 C 4.820725 5.961947 3.886291 2.858142 5.331804 15 C 4.260237 4.972279 3.586846 2.827402 4.035437 16 C 5.085822 6.098233 5.089501 4.154563 6.370505 17 C 4.556661 5.132151 4.863484 4.133285 5.329107 18 C 4.963295 5.708919 5.494377 4.661152 6.370149 19 H 5.333984 6.587476 3.999988 2.983089 5.717016 20 H 4.393436 4.897872 3.466966 2.936695 3.318576 21 H 5.751140 6.801511 5.930430 5.004718 7.365551 22 H 4.893886 5.186121 5.580227 4.972106 5.703474 23 H 5.555721 6.168818 6.541309 5.744048 7.363942 24 H 6.183546 6.347137 3.955950 5.074632 2.412687 25 H 5.299362 5.133788 4.306572 5.453472 2.723471 26 C 5.758239 6.151443 3.946454 5.456488 3.841008 27 C 5.431629 5.490652 4.356798 5.854194 3.670975 28 H 2.147586 1.082606 6.082290 6.882799 6.480336 29 H 3.842571 3.367690 4.447004 5.590885 3.482692 30 H 2.134612 3.378761 2.215199 3.093527 3.788000 31 H 5.972318 6.375971 4.615065 6.160163 4.830684 32 H 6.762849 7.160499 4.466945 5.834263 4.119623 33 H 4.726656 4.666761 4.529126 6.074018 4.117468 34 H 4.385735 5.208582 2.526294 4.045794 3.637827 35 H 5.729373 6.521511 2.526650 3.759612 3.143131 36 H 3.378155 2.146304 5.994728 6.992403 5.566820 37 H 1.082542 2.146392 4.609275 5.242060 5.781391 38 H 6.394221 6.312111 5.395765 6.855268 4.502396 39 O 6.030000 6.823306 2.597865 1.647334 2.519920 40 H 6.702897 7.493660 3.482938 2.253352 3.387644 41 O 5.949492 7.139223 2.670251 1.640997 4.286500 42 H 6.353031 7.543096 2.814168 2.246147 4.430468 11 12 13 14 15 11 C 0.000000 12 C 2.607845 0.000000 13 C 5.384192 6.022124 0.000000 14 C 6.272549 7.228833 1.396634 0.000000 15 C 5.914570 5.961847 1.398325 2.397022 0.000000 16 C 7.436924 8.196744 2.424522 1.389199 2.770858 17 C 7.135685 7.100300 2.426742 2.774959 1.387316 18 C 7.817168 8.141125 2.802329 2.405169 2.402309 19 H 6.252894 7.566799 2.146279 1.083662 3.381058 20 H 5.595560 5.234111 2.153445 3.385161 1.085733 21 H 8.211396 9.150608 3.403166 2.146715 3.853873 22 H 7.717867 7.336309 3.405218 3.857797 2.145532 23 H 8.816744 9.060375 3.885288 3.387350 3.384280 24 H 2.882434 1.098090 6.360981 7.610332 6.370891 25 H 3.635589 1.088598 6.285587 7.545421 5.978450 26 C 1.529305 2.414840 6.803083 7.741784 7.182644 27 C 2.490110 1.516378 6.956861 8.020292 7.034736 28 H 6.658127 6.335613 6.179385 6.574082 5.665519 29 H 4.241780 2.499108 5.905756 7.023157 5.411654 30 H 3.512570 4.584955 3.134584 3.636339 3.604574 31 H 2.175377 3.379277 7.438534 8.248540 7.888713 32 H 2.155808 2.783879 7.351797 8.336847 7.764600 33 H 2.883722 2.155655 6.940341 7.918601 6.956826 34 H 1.090716 3.418113 5.221044 5.914438 5.854823 35 H 1.088592 3.286800 5.384544 6.234882 6.082845 36 H 6.098031 4.866879 6.720678 7.552728 6.030062 37 H 5.621904 6.208790 4.514756 4.604916 4.509335 38 H 3.434428 2.193707 7.992792 9.087647 8.016656 39 O 4.540794 4.844695 2.867877 4.047522 3.303287 40 H 5.491658 5.730502 3.048452 4.100613 3.417789 41 O 4.632716 6.166561 2.775047 3.067959 4.069262 42 H 4.288948 6.088306 3.655018 3.963957 4.912320 16 17 18 19 20 16 C 0.000000 17 C 2.403719 0.000000 18 C 1.388015 1.389050 0.000000 19 H 2.143871 3.858600 3.385165 0.000000 20 H 3.856532 2.137838 3.381249 4.284020 0.000000 21 H 1.083018 3.385496 2.145129 2.468089 4.939547 22 H 3.385926 1.082843 2.147116 4.941442 2.458838 23 H 2.146393 2.146375 1.082959 4.279616 4.273953 24 H 8.665039 7.595417 8.659243 7.892156 5.598484 25 H 8.385263 7.003627 8.147536 8.018261 5.140243 26 C 8.856068 8.369114 9.137765 7.764317 6.735882 27 C 8.997049 8.127137 9.045638 8.243275 6.436216 28 H 6.509624 5.588220 6.032012 7.221868 5.674249 29 H 7.619872 6.161300 7.238084 7.618230 4.711457 30 H 4.441444 4.415188 4.782313 3.874489 3.818517 31 H 9.335726 9.017263 9.685480 8.195224 7.534724 32 H 9.520424 9.020874 9.828101 8.316618 7.260642 33 H 8.783552 7.923909 8.786700 8.183700 6.432374 34 H 7.027649 6.976437 7.499754 5.822811 5.713673 35 H 7.504749 7.377500 8.007023 6.088178 5.809089 36 H 7.758486 6.281226 7.169776 8.257514 5.581871 37 H 4.702641 4.609226 4.705413 5.042441 4.879473 38 H 10.060214 9.100404 10.066730 9.317165 7.352649 39 O 5.198042 4.640261 5.440839 4.310523 2.977225 40 H 5.152374 4.625996 5.370909 4.384054 3.180825 41 O 4.446646 5.190077 5.342690 2.602275 4.426334 42 H 5.342549 6.080978 6.259916 3.408969 5.168902 21 22 23 24 25 21 H 0.000000 22 H 4.280993 0.000000 23 H 2.472183 2.473521 0.000000 24 H 9.630099 7.856560 9.619542 0.000000 25 H 9.381205 7.078197 8.999005 1.743694 0.000000 26 C 9.648755 8.837781 10.104351 2.644314 3.424133 27 C 9.870486 8.416796 9.947779 2.142111 2.216191 28 H 7.113213 5.540854 6.317427 7.385699 6.098579 29 H 8.573259 6.136796 7.960764 3.488886 1.911593 30 H 5.151763 5.108252 5.667994 5.303089 5.024417 31 H 10.053794 9.518809 10.625285 3.703998 4.308575 32 H 10.328311 9.493456 10.828100 2.566986 3.789487 33 H 9.621771 8.181805 9.625323 3.055869 2.569089 34 H 7.711748 7.625470 8.465469 3.883986 4.348375 35 H 8.248709 8.039271 9.049696 3.227356 4.333343 36 H 8.585602 6.060399 7.618134 5.899260 4.314368 37 H 5.196724 5.041772 5.199794 7.133969 6.347383 38 H 10.946743 9.328401 10.955892 2.513351 2.622316 39 O 6.121715 5.262873 6.486103 4.685198 5.221553 40 H 6.042636 5.229778 6.372312 5.525845 6.032303 41 O 5.018781 6.159385 6.387961 6.194472 6.829049 42 H 5.867283 7.030945 7.305808 6.034288 6.867942 26 27 28 29 30 26 C 0.000000 27 C 1.536171 0.000000 28 H 7.142104 6.451206 0.000000 29 H 4.279985 3.070124 4.257953 0.000000 30 H 4.737235 4.907524 4.272491 4.284850 0.000000 31 H 1.090086 2.189168 7.291646 4.897902 5.057849 32 H 1.092073 2.147720 8.169119 5.012535 5.609022 33 H 2.171621 1.094368 5.562834 2.662168 4.559173 34 H 2.199268 3.118384 6.189116 4.524847 2.911704 35 H 2.202039 3.355672 7.566471 5.149124 4.019089 36 H 6.205681 5.081751 2.478683 2.425459 4.928025 37 H 6.530669 6.362215 2.479306 4.925110 2.447040 38 H 2.178982 1.090982 7.214623 3.669057 5.990529 39 O 5.788315 6.028203 7.798336 5.755417 4.440077 40 H 6.736774 6.960481 8.421861 6.537818 5.175439 41 O 6.134771 6.862509 8.033059 7.045963 3.930276 42 H 5.739716 6.647540 8.472690 7.251156 4.243898 31 32 33 34 35 31 H 0.000000 32 H 1.756323 0.000000 33 H 2.445627 3.043594 0.000000 34 H 2.381111 3.005786 3.158273 0.000000 35 H 2.814680 2.350827 3.911307 1.743271 0.000000 36 H 6.536556 7.103403 4.280740 6.013329 7.080758 37 H 6.653622 7.539903 5.653521 4.919045 6.317337 38 H 2.630940 2.398875 1.760707 4.101433 4.176569 39 O 6.679440 5.933823 6.459354 4.946374 4.191770 40 H 7.631114 6.842698 7.393858 5.874451 5.094780 41 O 6.686467 6.418030 7.119205 4.519141 4.110340 42 H 6.235603 5.929216 6.981395 4.204678 3.604500 36 37 38 39 40 36 H 0.000000 37 H 4.279320 0.000000 38 H 5.615538 7.343814 0.000000 39 O 7.459023 6.525331 6.890983 0.000000 40 H 8.148226 7.130963 7.800709 0.960118 0.000000 41 O 8.401236 6.056720 7.853218 2.724848 3.028305 42 H 8.746275 6.497469 7.595191 3.147969 3.555325 41 42 41 O 0.000000 42 H 0.959693 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3806596 0.2134604 0.1576383 Leave Link 202 at Sun Mar 4 17:18:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.1795896991 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032408445 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.1763488546 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20661 GePol: Number of points with low weight = 216 GePol: Fraction of low-weight points (<1% of avg) = 6.19% GePol: Cavity surface area = 390.020 Ang**2 GePol: Cavity volume = 490.217 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152585735 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.1610902811 Hartrees. Leave Link 301 at Sun Mar 4 17:18:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44766 LenP2D= 96760. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.27D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 17:18:38 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 17:18:38 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000025 0.000057 Rot= 1.000000 0.000010 -0.000013 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46254279538 Leave Link 401 at Sun Mar 4 17:18:47 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 6.71D-15 for 1160 279. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-13 for 2083 1812. E= -1479.00552506442 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00552506442 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 3.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=6.66D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00557606321 Delta-E= -0.000050998789 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00557606321 IErMin= 2 ErrMin= 5.70D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=1.09D-04 DE=-5.10D-05 OVMax= 4.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.09D+00 E= -1479.00557936436 Delta-E= -0.000003301151 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00557936436 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.884D-02 0.101D+01 Coeff: -0.166D-01 0.884D-02 0.101D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=3.31D-05 DE=-3.30D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 1.11D+00 1.07D+00 E= -1479.00557951731 Delta-E= -0.000000152949 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00557951731 IErMin= 4 ErrMin= 7.39D-06 ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.110D+00 0.491D+00 0.616D+00 Coeff: 0.276D-02-0.110D+00 0.491D+00 0.616D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=1.63D-05 DE=-1.53D-07 OVMax= 6.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.09D-07 CP: 1.00D+00 1.11D+00 1.17D+00 7.24D-01 E= -1479.00557956771 Delta-E= -0.000000050403 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00557956771 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 4.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.475D-01 0.100D+00 0.250D+00 0.694D+00 Coeff: 0.280D-02-0.475D-01 0.100D+00 0.250D+00 0.694D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=5.44D-06 DE=-5.04D-08 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.30D-08 CP: 1.00D+00 1.11D+00 1.19D+00 7.64D-01 8.15D-01 E= -1479.00557957119 Delta-E= -0.000000003476 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00557957119 IErMin= 6 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-03-0.946D-02-0.226D-02 0.476D-01 0.273D+00 0.690D+00 Coeff: 0.879D-03-0.946D-02-0.226D-02 0.476D-01 0.273D+00 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.59D-06 DE=-3.48D-09 OVMax= 5.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.11D+00 1.20D+00 7.69D-01 8.51D-01 CP: 9.83D-01 E= -1479.00557957134 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00557957134 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.351D-02-0.178D-01-0.184D-01 0.177D-01 0.316D+00 Coeff-Com: 0.699D+00 Coeff: -0.437D-04 0.351D-02-0.178D-01-0.184D-01 0.177D-01 0.316D+00 Coeff: 0.699D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=7.63D-07 DE=-1.49D-10 OVMax= 1.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.93D-09 CP: 1.00D+00 1.11D+00 1.20D+00 7.75D-01 8.66D-01 CP: 1.05D+00 8.27D-01 E= -1479.00557957163 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 5.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00557957163 IErMin= 8 ErrMin= 5.40D-08 ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.227D-02-0.828D-02-0.115D-01-0.849D-02 0.101D+00 Coeff-Com: 0.315D+00 0.609D+00 Coeff: -0.771D-04 0.227D-02-0.828D-02-0.115D-01-0.849D-02 0.101D+00 Coeff: 0.315D+00 0.609D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.24D-09 MaxDP=1.56D-07 DE=-2.96D-10 OVMax= 4.28D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00557957 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473733337533D+03 PE=-7.583823608281D+03 EE= 2.578923600896D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Sun Mar 4 17:34:49 2018, MaxMem= 3087007744 cpu: 11490.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 17:34:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55489877D+02 Leave Link 801 at Sun Mar 4 17:34:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 17:34:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 17:34:50 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 17:34:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 17:34:50 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44766 LenP2D= 96760. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 17:35:12 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 17:35:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 17:39:59 2018, MaxMem= 3087007744 cpu: 3439.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.66831889D-01-1.49793023D-01 1.58630308D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005321 -0.000038214 -0.000121322 2 6 -0.000034140 0.000027721 -0.000035100 3 6 -0.000179616 0.000275909 -0.000005828 4 6 0.000064448 -0.000196370 -0.000103241 5 6 -0.000206396 0.000288802 0.000007853 6 6 0.000048680 -0.000190850 -0.000079379 7 6 -0.000093753 0.000053743 -0.000055324 8 8 -0.000001078 -0.000002893 -0.000079040 9 14 0.000012034 0.000042261 0.000007414 10 1 0.000002156 -0.000002837 -0.000007578 11 6 -0.000001174 -0.000042065 0.000009251 12 6 0.000018111 -0.000056774 -0.000006262 13 6 0.000046781 -0.000010033 0.000030467 14 6 0.000018242 0.000026719 0.000011748 15 6 0.000093335 -0.000061300 0.000058102 16 6 0.000035146 0.000014908 0.000022057 17 6 0.000108401 -0.000072889 0.000070889 18 6 0.000079361 -0.000034856 0.000051529 19 1 -0.000001046 0.000004833 -0.000000805 20 1 0.000005063 -0.000008817 0.000005869 21 1 0.000000230 0.000002701 0.000000989 22 1 0.000009940 -0.000009488 0.000006552 23 1 0.000006753 -0.000003591 0.000004682 24 1 0.000004761 -0.000007064 -0.000002019 25 1 0.000003646 -0.000002423 0.000003904 26 6 0.000001657 -0.000078118 0.000066789 27 6 -0.000009484 -0.000067208 0.000068094 28 1 -0.000008165 0.000005011 -0.000003436 29 1 -0.000025690 0.000041992 -0.000000844 30 1 0.000029589 -0.000024854 -0.000003877 31 1 -0.000001801 -0.000007204 0.000008041 32 1 0.000002796 -0.000008766 0.000004503 33 1 -0.000004169 -0.000002269 0.000006649 34 1 -0.000002062 -0.000000800 0.000000445 35 1 0.000001994 -0.000004563 -0.000000636 36 1 -0.000028138 0.000041863 0.000004659 37 1 0.000025794 -0.000022689 -0.000016264 38 1 -0.000001083 -0.000008044 0.000009024 39 8 -0.000184827 0.000262109 0.000019389 40 1 0.000189697 -0.000196175 0.000030906 41 8 -0.000023205 0.000053118 0.000000085 42 1 -0.000008110 0.000019462 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288802 RMS 0.000071647 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 17:40:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 300 Point Number: 232 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437082 -0.281294 -1.230320 2 6 1.582311 -0.411707 0.602345 3 6 2.711402 0.046595 1.283384 4 6 0.568323 -1.013471 1.352357 5 6 2.819304 -0.078742 2.661455 6 6 0.679578 -1.147546 2.728636 7 6 1.803651 -0.677405 3.390340 8 8 -0.335221 -0.527845 -1.191106 9 14 -1.663481 0.365722 -1.319549 10 1 1.124190 0.997308 -1.720979 11 6 1.525253 -1.927458 -2.082506 12 6 3.257413 -0.021214 -1.674208 13 6 -2.345200 0.952824 0.307701 14 6 -3.493961 0.397149 0.875293 15 6 -1.680667 1.958478 1.016481 16 6 -3.964271 0.831198 2.108291 17 6 -2.144859 2.395787 2.248525 18 6 -3.290018 1.831068 2.795482 19 1 -4.027525 -0.379560 0.340171 20 1 -0.783568 2.406474 0.600154 21 1 -4.858375 0.391367 2.532618 22 1 -1.615246 3.174602 2.782853 23 1 -3.655797 2.171240 3.756361 24 1 3.214720 0.320096 -2.717035 25 1 3.771826 0.766179 -1.126088 26 6 2.968326 -2.296876 -2.428689 27 6 3.913420 -1.387593 -1.628800 28 1 1.887053 -0.775652 4.465249 29 1 3.527197 0.511243 0.752569 30 1 -0.318749 -1.375027 0.855627 31 1 3.162037 -3.352132 -2.235816 32 1 3.143532 -2.125779 -3.492950 33 1 3.988298 -1.738028 -0.594763 34 1 1.061281 -2.624269 -1.383331 35 1 0.869045 -1.884298 -2.950009 36 1 3.703587 0.294535 3.161879 37 1 -0.123896 -1.615511 3.283013 38 1 4.919218 -1.402757 -2.051153 39 8 -1.248789 1.663787 -2.245166 40 1 -1.916165 2.342370 -2.371506 41 8 -2.882040 -0.502729 -1.993181 42 1 -2.644284 -1.123408 -2.685453 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 25.81193 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. Point Number233 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 17:40:00 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437133 -0.281627 -1.231377 2 6 0 1.581512 -0.411065 0.601323 3 6 0 2.707596 0.053067 1.283370 4 6 0 0.569799 -1.018022 1.350239 5 6 0 2.814895 -0.071960 2.661529 6 6 0 0.680581 -1.151936 2.726560 7 6 0 1.801710 -0.676170 3.389333 8 8 0 -0.335250 -0.527777 -1.192314 9 14 0 -1.663338 0.366185 -1.319420 10 1 0 1.124708 0.996586 -1.723339 11 6 0 1.525189 -1.928373 -2.082328 12 6 0 3.257861 -0.022492 -1.674320 13 6 0 -2.344175 0.952496 0.308441 14 6 0 -3.493546 0.397690 0.875620 15 6 0 -1.678650 1.957067 1.017823 16 6 0 -3.963505 0.831520 2.108829 17 6 0 -2.142443 2.394108 2.250107 18 6 0 -3.288237 1.830265 2.796658 19 1 0 -4.027886 -0.378146 0.340005 20 1 0 -0.781189 2.404483 0.601700 21 1 0 -4.858117 0.392386 2.532823 22 1 0 -1.612057 3.172055 2.784931 23 1 0 -3.653725 2.170253 3.757714 24 1 0 3.216143 0.318058 -2.717437 25 1 0 3.772465 0.764891 -1.126403 26 6 0 2.968366 -2.298629 -2.427212 27 6 0 3.913173 -1.389137 -1.627258 28 1 0 1.884672 -0.774228 4.464291 29 1 0 3.521217 0.522578 0.753315 30 1 0 -0.315125 -1.383695 0.852581 31 1 0 3.161490 -3.353827 -2.233433 32 1 0 3.144443 -2.128369 -3.491468 33 1 0 3.986950 -1.738643 -0.592811 34 1 0 1.060472 -2.624522 -1.382982 35 1 0 0.869558 -1.885574 -2.950289 36 1 0 3.696683 0.306170 3.162892 37 1 0 -0.120934 -1.624157 3.280167 38 1 0 4.919353 -1.405108 -2.048670 39 8 0 -1.248649 1.664825 -2.244241 40 1 0 -1.917073 2.340329 -2.375297 41 8 0 -2.882493 -0.501434 -1.993111 42 1 0 -2.645216 -1.121623 -2.685918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842930 0.000000 3 C 2.837261 1.395948 0.000000 4 C 2.821221 1.397439 2.392045 0.000000 5 C 4.134841 2.425011 1.387972 2.766763 0.000000 6 C 4.122509 2.424294 2.764710 1.387251 2.392880 7 C 4.651832 2.809229 2.405721 2.406735 1.386114 8 O 1.789820 2.627686 3.965514 2.742997 4.998329 9 Si 3.168649 3.849990 5.096825 3.745665 6.007870 10 H 1.404800 2.755759 3.526480 3.716646 4.819294 11 C 1.855706 3.083404 4.080700 3.677503 5.254883 12 C 1.891666 2.853014 3.009391 4.167100 4.358699 13 C 4.265254 4.166064 5.223011 3.668723 5.762164 14 C 5.404859 5.146410 6.224081 4.329003 6.573163 15 C 4.447331 4.050948 4.789038 3.743952 5.197179 16 C 6.446935 5.879099 6.766902 4.954504 6.860646 17 C 5.665126 4.945232 5.471557 4.450691 5.552113 18 C 6.558527 5.792885 6.434166 5.008923 6.394133 19 H 5.687266 5.615578 6.814881 4.750655 7.232350 20 H 3.936536 3.675550 4.262095 3.754867 4.827783 21 H 7.365709 6.770897 7.675694 5.731494 7.688127 22 H 6.111972 5.273118 5.535537 4.937163 5.489696 23 H 7.537877 6.635790 7.146416 5.813707 6.933411 24 H 2.394341 3.770651 4.041695 5.033313 5.407994 25 H 2.561248 3.027901 2.729037 4.423755 3.995709 26 C 2.800535 3.828615 4.400784 4.654269 5.556699 27 C 2.741181 3.370437 3.464841 4.492368 4.618968 28 H 5.734421 3.891826 3.388197 3.389048 2.146729 29 H 2.988169 2.158065 1.078600 3.382401 2.119822 30 H 2.937319 2.146246 3.374420 1.079106 3.845773 31 H 3.662777 4.380870 4.917403 5.001555 5.903511 32 H 3.381328 4.705617 5.267692 5.594979 6.495907 33 H 3.005367 2.995756 2.892581 3.996456 3.839567 34 H 2.377818 3.018003 4.122127 3.208130 5.094276 35 H 2.418563 3.910883 5.006055 4.397391 6.210156 36 H 4.976009 3.398530 2.138915 3.849234 1.082542 37 H 4.958224 3.397957 3.847188 2.137552 3.378034 38 H 3.749138 4.376274 4.256834 5.533629 5.328416 39 O 3.468140 4.518447 5.540188 4.839908 6.602681 40 H 4.408390 5.354487 6.324949 5.598453 7.319856 41 O 4.391779 5.163971 6.503222 4.833546 7.369556 42 H 4.414392 5.401488 6.766664 5.161164 7.714260 6 7 8 9 10 6 C 0.000000 7 C 1.386561 0.000000 8 O 4.096226 5.057678 0.000000 9 Si 4.916158 5.938469 1.605971 0.000000 10 H 4.961351 5.421795 2.176499 2.886825 0.000000 11 C 4.943847 5.619925 2.492995 4.001716 2.973994 12 C 5.223578 5.309261 3.660340 4.949266 2.364586 13 C 4.407390 5.415977 2.911916 1.859363 4.020351 14 C 4.821893 5.959165 3.886859 2.858120 5.333061 15 C 4.260476 4.966981 3.586625 2.827338 4.036745 16 C 5.087556 6.095122 5.090135 4.154539 6.372023 17 C 4.557510 5.126478 4.863499 4.133223 5.330630 18 C 4.964872 5.704475 5.494761 4.661107 6.371772 19 H 5.335172 6.585697 4.000744 2.983087 5.718086 20 H 4.393168 4.892104 3.466338 2.936588 3.319703 21 H 5.753229 6.799170 5.931246 5.004705 7.367101 22 H 4.894537 5.179569 5.580096 4.972045 5.705002 23 H 5.557556 6.164381 6.541745 5.744005 7.365655 24 H 6.182804 6.346790 3.956491 5.076032 2.413033 25 H 5.298990 5.133459 4.306815 5.453822 2.724083 26 C 5.754150 6.150257 3.946488 5.457209 3.840958 27 C 5.427859 5.489334 4.356628 5.854349 3.671027 28 H 2.147605 1.082605 6.081609 6.880423 6.480748 29 H 3.842773 3.367832 4.445341 5.585723 3.478758 30 H 2.134700 3.378860 2.216889 3.097958 3.791335 31 H 5.966973 6.374507 4.614940 6.160591 4.830607 32 H 6.759284 7.159416 4.467244 5.835697 4.119582 33 H 4.721708 4.664933 4.528467 6.073222 4.117281 34 H 4.381913 5.207734 2.526012 4.045679 3.637636 35 H 5.727177 6.520918 2.526984 3.761079 3.142826 36 H 3.378363 2.146438 5.993311 6.987456 5.564798 37 H 1.082542 2.146428 4.609888 5.243726 5.784029 38 H 6.390158 6.310542 5.395731 6.855736 4.502589 39 O 6.030335 6.820711 2.597759 1.647339 2.520061 40 H 6.706167 7.493969 3.482477 2.253109 3.388677 41 O 5.949281 7.137436 2.670284 1.641024 4.286549 42 H 6.352698 7.542032 2.814152 2.246103 4.430090 11 12 13 14 15 11 C 0.000000 12 C 2.607874 0.000000 13 C 5.383972 6.022022 0.000000 14 C 6.272776 7.229125 1.396623 0.000000 15 C 5.913726 5.961160 1.398323 2.397024 0.000000 16 C 7.436973 8.196932 2.424513 1.389199 2.770868 17 C 7.134799 7.099603 2.426727 2.774955 1.387312 18 C 7.816709 8.140870 2.802313 2.405163 2.402312 19 H 6.253602 7.567438 2.146274 1.083663 3.381060 20 H 5.594375 5.233011 2.153414 3.385133 1.085714 21 H 8.211707 9.151026 3.403161 2.146719 3.853889 22 H 7.716663 7.335268 3.405208 3.857793 2.145531 23 H 8.816234 9.060086 3.885272 3.387344 3.384284 24 H 2.882558 1.098093 6.362042 7.611591 6.371618 25 H 3.635617 1.088578 6.285479 7.545716 5.977762 26 C 1.529312 2.414841 6.802698 7.741779 7.181502 27 C 2.490047 1.516366 6.955902 8.019765 7.032924 28 H 6.657289 6.335085 6.175419 6.570934 5.659980 29 H 4.246429 2.501973 5.897929 7.016940 5.400587 30 H 3.506725 4.583049 3.141802 3.643654 3.612090 31 H 2.175370 3.379303 7.437599 8.248005 7.886901 32 H 2.155843 2.783812 7.352276 8.337586 7.764452 33 H 2.883562 2.155552 6.938128 7.916946 6.953520 34 H 1.090720 3.418181 5.219923 5.913893 5.853000 35 H 1.088595 3.286817 5.385355 6.235989 6.083187 36 H 6.100894 4.868182 6.712495 7.545819 6.018388 37 H 5.617706 6.207135 4.518085 4.609145 4.513296 38 H 3.434428 2.193700 7.992066 9.087267 8.015064 39 O 4.542187 4.845667 2.867712 4.047064 3.303235 40 H 5.491522 5.731862 3.051384 4.102143 3.423010 41 O 4.633765 6.167250 2.775039 3.067805 4.069298 42 H 4.290389 6.089149 3.654968 3.963904 4.912258 16 17 18 19 20 16 C 0.000000 17 C 2.403727 0.000000 18 C 1.388015 1.389058 0.000000 19 H 2.143870 3.858598 3.385160 0.000000 20 H 3.856525 2.137841 3.381250 4.283988 0.000000 21 H 1.083024 3.385514 2.145141 2.468088 4.939546 22 H 3.385931 1.082843 2.147119 4.941440 2.458862 23 H 2.146390 2.146384 1.082960 4.279611 4.273962 24 H 8.666247 7.596112 8.660195 7.893580 5.598974 25 H 8.385487 7.002949 8.147327 8.018875 5.139102 26 C 8.855752 8.367763 9.136831 7.764875 6.734445 27 C 8.996206 8.125108 9.044108 8.243339 6.434038 28 H 6.505982 5.581990 6.026887 7.219762 5.668388 29 H 7.612748 6.149801 7.228690 7.613875 4.698431 30 H 4.449271 4.423116 4.790445 3.880522 3.824977 31 H 9.334770 9.015131 9.683780 8.195388 7.532651 32 H 9.520882 9.020513 9.828056 8.317799 7.260260 33 H 8.781477 7.920307 8.783733 8.182830 6.428647 34 H 7.026900 6.974571 7.498386 5.822910 5.711530 35 H 7.505716 7.377801 8.007629 6.089609 5.809147 36 H 7.750195 6.268018 7.158639 8.252633 5.569018 37 H 4.708263 4.614539 4.711542 5.045926 4.882628 38 H 10.059448 9.098489 10.065257 9.317377 7.350758 39 O 5.197505 4.640031 5.440400 4.310014 2.977414 40 H 5.154782 4.631204 5.374884 4.383891 3.186983 41 O 4.446489 5.190061 5.342596 2.602028 4.426384 42 H 5.342496 6.080912 6.259854 3.408922 5.168797 21 22 23 24 25 21 H 0.000000 22 H 4.281008 0.000000 23 H 2.472191 2.473525 0.000000 24 H 9.631429 7.857026 9.620462 0.000000 25 H 9.381665 7.077149 8.998774 1.743716 0.000000 26 C 9.648697 8.836011 10.103283 2.644367 3.424009 27 C 9.869935 8.414276 9.946111 2.142161 2.215963 28 H 7.110327 5.533580 6.312136 7.385331 6.098238 29 H 8.567195 6.123536 7.951166 3.490132 1.911853 30 H 5.159113 5.115747 5.675966 5.301966 5.024061 31 H 10.053129 9.516189 10.623392 3.704050 4.308439 32 H 10.328953 9.492732 10.827922 2.566957 3.789314 33 H 9.620088 8.177590 9.622186 3.055846 2.568737 34 H 7.711353 7.623268 8.464058 3.884130 4.348432 35 H 8.249841 8.039327 9.050256 3.227487 4.333404 36 H 8.578405 6.044739 7.606387 5.899943 4.314419 37 H 5.202487 5.047015 5.206363 7.132988 6.346964 38 H 10.946232 9.325955 10.954222 2.513459 2.621990 39 O 6.121087 5.262734 6.485624 4.687436 5.222166 40 H 6.044325 5.235719 6.376419 5.527798 6.034284 41 O 5.018573 6.159400 6.387855 6.195932 6.829585 42 H 5.867233 7.030881 7.305747 6.035660 6.868599 26 27 28 29 30 26 C 0.000000 27 C 1.536152 0.000000 28 H 7.140799 6.449798 0.000000 29 H 4.287261 3.078216 4.258089 0.000000 30 H 4.730271 4.901850 4.272588 4.285003 0.000000 31 H 1.090087 2.189174 7.290000 4.906789 5.048936 32 H 1.092077 2.147717 8.167915 5.018731 5.603028 33 H 2.171664 1.094385 5.560931 2.672467 4.552252 34 H 2.199246 3.118293 6.188174 4.530261 2.903388 35 H 2.202095 3.355660 7.565814 5.152395 4.014621 36 H 6.210047 5.085909 2.478767 2.425630 4.928264 37 H 6.524788 6.357048 2.479311 4.925313 2.447183 38 H 2.178996 1.090982 7.212903 3.677211 5.984771 39 O 5.790135 6.029242 7.795580 5.748190 4.444687 40 H 6.737221 6.961340 8.422214 6.532032 5.182064 41 O 6.136034 6.863158 8.031084 7.042653 3.932902 42 H 5.741478 6.648668 8.471485 7.249594 4.244877 31 32 33 34 35 31 H 0.000000 32 H 1.756329 0.000000 33 H 2.445781 3.043669 0.000000 34 H 2.381056 3.005798 3.158073 0.000000 35 H 2.814712 2.350942 3.911193 1.743257 0.000000 36 H 6.542349 7.107212 4.286119 6.016937 7.082892 37 H 6.645739 7.534717 5.646926 4.913390 6.314111 38 H 2.630918 2.398975 1.760724 4.101351 4.176674 39 O 6.681041 5.936595 6.459281 4.946949 4.194120 40 H 7.631208 6.843541 7.394103 5.873688 5.094525 41 O 6.687573 6.419965 7.119043 4.519595 4.112168 42 H 6.237412 5.931492 6.981936 4.205766 3.606542 36 37 38 39 40 36 H 0.000000 37 H 4.279499 0.000000 38 H 5.619944 7.338186 0.000000 39 O 7.452472 6.527497 6.892532 0.000000 40 H 8.143930 7.136353 7.802033 0.959308 0.000000 41 O 8.397747 6.057571 7.854204 2.724921 3.025511 42 H 8.744533 6.497593 7.596654 3.147980 3.551308 41 42 41 O 0.000000 42 H 0.959645 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3806856 0.2135209 0.1577067 Leave Link 202 at Sun Mar 4 17:40:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.2795653366 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032420252 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.2763233114 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-11 GePol: Maximum weight of points = 0.20660 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 390.008 Ang**2 GePol: Cavity volume = 490.211 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152612955 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.2610620159 Hartrees. Leave Link 301 at Sun Mar 4 17:40:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44770 LenP2D= 96770. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 17:40:04 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 17:40:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000051 0.000012 Rot= 1.000000 0.000020 -0.000014 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46260558105 Leave Link 401 at Sun Mar 4 17:40:12 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2539 676. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3078. Iteration 1 A^-1*A deviation from orthogonality is 8.17D-14 for 2081 1810. E= -1479.00554690262 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00554690262 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=6.96D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 E= -1479.00559953099 Delta-E= -0.000052628379 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00559953099 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.25D-04 DE=-5.26D-05 OVMax= 4.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.09D+00 E= -1479.00560284842 Delta-E= -0.000003317421 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00560284842 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.272D+00 0.770D+00 Coeff: -0.420D-01 0.272D+00 0.770D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=7.11D-05 DE=-3.32D-06 OVMax= 1.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.28D-07 CP: 1.00D+00 1.10D+00 9.39D-01 E= -1479.00560306513 Delta-E= -0.000000216709 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00560306513 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.106D+00 0.413D+00 0.692D+00 Coeff: 0.111D-02-0.106D+00 0.413D+00 0.692D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=3.37D-05 DE=-2.17D-07 OVMax= 6.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.11D+00 1.07D+00 8.19D-01 E= -1479.00560317301 Delta-E= -0.000000107885 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00560317301 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.558D-01 0.958D-01 0.241D+00 0.716D+00 Coeff: 0.300D-02-0.558D-01 0.958D-01 0.241D+00 0.716D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=7.58D-06 DE=-1.08D-07 OVMax= 1.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.09D-08 CP: 1.00D+00 1.11D+00 1.10D+00 8.55D-01 8.29D-01 E= -1479.00560317709 Delta-E= -0.000000004075 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00560317709 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.171D-01 0.755D-02 0.511D-01 0.342D+00 0.615D+00 Coeff: 0.134D-02-0.171D-01 0.755D-02 0.511D-01 0.342D+00 0.615D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.63D-06 DE=-4.07D-09 OVMax= 7.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.11D+00 1.10D+00 8.53D-01 8.68D-01 CP: 8.67D-01 E= -1479.00560317760 Delta-E= -0.000000000516 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00560317760 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04 0.253D-02-0.127D-01-0.190D-01 0.199D-01 0.231D+00 Coeff-Com: 0.778D+00 Coeff: 0.344D-04 0.253D-02-0.127D-01-0.190D-01 0.199D-01 0.231D+00 Coeff: 0.778D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=6.46D-07 DE=-5.16D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.11D+00 1.10D+00 8.61D-01 8.89D-01 CP: 9.43D-01 8.37D-01 E= -1479.00560317771 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00560317771 IErMin= 8 ErrMin= 6.66D-08 ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-04 0.237D-02-0.638D-02-0.122D-01-0.136D-01 0.613D-01 Coeff-Com: 0.345D+00 0.623D+00 Coeff: -0.757D-04 0.237D-02-0.638D-02-0.122D-01-0.136D-01 0.613D-01 Coeff: 0.345D+00 0.623D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=3.03D-07 DE=-1.13D-10 OVMax= 5.56D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00560318 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473734326711D+03 PE=-7.584026387597D+03 EE= 2.579025395692D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 17:56:17 2018, MaxMem= 3087007744 cpu: 11512.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 17:56:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55447771D+02 Leave Link 801 at Sun Mar 4 17:56:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 17:56:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 17:56:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 17:56:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 17:56:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44770 LenP2D= 96770. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Sun Mar 4 17:56:40 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 17:56:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 18:01:27 2018, MaxMem= 3087007744 cpu: 3438.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.66545289D-01-1.51882188D-01 1.55109220D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000010775 -0.000038893 -0.000120518 2 6 -0.000021754 0.000033015 -0.000020424 3 6 -0.000175339 0.000303880 -0.000032971 4 6 0.000085749 -0.000196119 -0.000113224 5 6 -0.000199006 0.000309872 0.000038145 6 6 0.000073967 -0.000189628 -0.000072386 7 6 -0.000086727 0.000064302 -0.000072027 8 8 -0.000002897 0.000010722 -0.000068255 9 14 0.000023549 0.000049119 0.000011427 10 1 0.000002163 -0.000003426 -0.000007488 11 6 -0.000003153 -0.000041930 0.000007521 12 6 0.000020458 -0.000059465 -0.000005010 13 6 0.000040795 -0.000016630 0.000033316 14 6 0.000019765 0.000022611 0.000014258 15 6 0.000084155 -0.000065091 0.000061496 16 6 0.000034773 0.000015363 0.000027469 17 6 0.000105557 -0.000076369 0.000071669 18 6 0.000079157 -0.000037258 0.000051562 19 1 0.000000097 0.000005117 0.000000053 20 1 0.000012934 -0.000003320 0.000004627 21 1 0.000003567 0.000004246 0.000000077 22 1 0.000009872 -0.000008047 0.000006742 23 1 0.000006620 -0.000003211 0.000004590 24 1 0.000004902 -0.000007514 -0.000001177 25 1 0.000003197 -0.000003634 0.000005349 26 6 -0.000000835 -0.000080081 0.000066878 27 6 -0.000010517 -0.000071166 0.000071178 28 1 -0.000009321 0.000003972 -0.000003791 29 1 -0.000067133 0.000011106 0.000018819 30 1 0.000034790 -0.000023468 -0.000003291 31 1 -0.000002353 -0.000006283 0.000007304 32 1 0.000002253 -0.000008462 0.000005308 33 1 -0.000004060 -0.000002636 0.000003092 34 1 -0.000001908 -0.000000147 -0.000000114 35 1 0.000002296 -0.000004430 -0.000000388 36 1 -0.000073528 0.000013303 -0.000018206 37 1 0.000029662 -0.000021546 -0.000015279 38 1 -0.000002209 -0.000007817 0.000009408 39 8 0.000380094 -0.000367240 0.000081455 40 1 -0.000380961 0.000407269 -0.000047324 41 8 -0.000034284 0.000104887 0.000026421 42 1 0.000004840 -0.000014974 -0.000026291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407269 RMS 0.000094230 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 18:01:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 300 Point Number: 233 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437133 -0.281627 -1.231377 2 6 1.581512 -0.411065 0.601323 3 6 2.707596 0.053067 1.283370 4 6 0.569799 -1.018022 1.350239 5 6 2.814895 -0.071960 2.661529 6 6 0.680581 -1.151936 2.726560 7 6 1.801710 -0.676170 3.389333 8 8 -0.335250 -0.527777 -1.192314 9 14 -1.663338 0.366185 -1.319420 10 1 1.124708 0.996586 -1.723339 11 6 1.525189 -1.928373 -2.082328 12 6 3.257861 -0.022492 -1.674320 13 6 -2.344175 0.952496 0.308441 14 6 -3.493546 0.397690 0.875620 15 6 -1.678650 1.957067 1.017823 16 6 -3.963505 0.831520 2.108829 17 6 -2.142443 2.394108 2.250107 18 6 -3.288237 1.830265 2.796658 19 1 -4.027886 -0.378146 0.340005 20 1 -0.781189 2.404483 0.601700 21 1 -4.858117 0.392386 2.532823 22 1 -1.612057 3.172055 2.784931 23 1 -3.653725 2.170253 3.757714 24 1 3.216143 0.318058 -2.717437 25 1 3.772465 0.764891 -1.126403 26 6 2.968366 -2.298629 -2.427212 27 6 3.913173 -1.389137 -1.627258 28 1 1.884672 -0.774228 4.464291 29 1 3.521217 0.522578 0.753315 30 1 -0.315125 -1.383695 0.852581 31 1 3.161490 -3.353827 -2.233433 32 1 3.144443 -2.128369 -3.491468 33 1 3.986950 -1.738643 -0.592811 34 1 1.060472 -2.624522 -1.382982 35 1 0.869558 -1.885574 -2.950289 36 1 3.696683 0.306170 3.162892 37 1 -0.120934 -1.624157 3.280167 38 1 4.919353 -1.405108 -2.048670 39 8 -1.248649 1.664825 -2.244241 40 1 -1.917073 2.340329 -2.375297 41 8 -2.882493 -0.501434 -1.993111 42 1 -2.645216 -1.121623 -2.685918 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11136 NET REACTION COORDINATE UP TO THIS POINT = 25.92329 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. Point Number234 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 18:01:28 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437208 -0.281947 -1.232398 2 6 0 1.580729 -0.410367 0.600346 3 6 0 2.703750 0.059396 1.283351 4 6 0 0.571371 -1.022438 1.348182 5 6 0 2.810472 -0.065337 2.661594 6 6 0 0.681695 -1.156163 2.724550 7 6 0 1.799819 -0.674861 3.388357 8 8 0 -0.335261 -0.527782 -1.193582 9 14 0 -1.663171 0.366576 -1.319396 10 1 0 1.125213 0.995863 -1.725657 11 6 0 1.525132 -1.929241 -2.082171 12 6 0 3.258361 -0.023771 -1.674330 13 6 0 -2.343221 0.952312 0.309041 14 6 0 -3.493154 0.398279 0.875856 15 6 0 -1.676708 1.955732 1.019135 16 6 0 -3.962722 0.831803 2.109318 17 6 0 -2.140138 2.392486 2.251665 18 6 0 -3.286524 1.829468 2.797795 19 1 0 -4.028226 -0.376690 0.339729 20 1 0 -0.778612 2.402429 0.603510 21 1 0 -4.857754 0.393269 2.533019 22 1 0 -1.608904 3.169476 2.787061 23 1 0 -3.651679 2.169189 3.759072 24 1 0 3.217685 0.316100 -2.717705 25 1 0 3.773173 0.763501 -1.126490 26 6 0 2.968389 -2.300347 -2.425778 27 6 0 3.912922 -1.390706 -1.625716 28 1 0 1.882336 -0.772781 4.463357 29 1 0 3.515102 0.533347 0.753972 30 1 0 -0.311294 -1.392393 0.849566 31 1 0 3.160895 -3.355495 -2.231098 32 1 0 3.145345 -2.130923 -3.490021 33 1 0 3.985572 -1.739382 -0.590901 34 1 0 1.059663 -2.624745 -1.382680 35 1 0 0.870071 -1.886779 -2.950578 36 1 0 3.689723 0.317190 3.163797 37 1 0 -0.117746 -1.632768 3.277385 38 1 0 4.919494 -1.407496 -2.046152 39 8 0 -1.248776 1.665437 -2.244108 40 1 0 -1.915195 2.346844 -2.365078 41 8 0 -2.882927 -0.500380 -1.992810 42 1 0 -2.646481 -1.119162 -2.687285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842835 0.000000 3 C 2.837188 1.395832 0.000000 4 C 2.820885 1.397387 2.391988 0.000000 5 C 4.134725 2.424883 1.387986 2.766707 0.000000 6 C 4.122195 2.424194 2.764660 1.387243 2.392814 7 C 4.651585 2.809086 2.405676 2.406701 1.386046 8 O 1.789857 2.627353 3.964285 2.743579 4.997186 9 Si 3.168675 3.848629 5.093000 3.746800 6.004025 10 H 1.404793 2.755952 3.524610 3.718705 4.818114 11 C 1.855646 3.083175 4.082959 3.674136 5.256382 12 C 1.891707 2.852727 3.010379 4.165672 4.359194 13 C 4.265100 4.164030 5.217135 3.670736 5.755925 14 C 5.405175 5.145300 6.219526 4.331500 6.568067 15 C 4.446693 4.047802 4.780618 3.745881 5.188176 16 C 6.447229 5.877912 6.761708 4.957373 6.854636 17 C 5.664689 4.942438 5.462984 4.453119 5.542334 18 C 6.558520 5.791010 6.427292 5.011796 6.386094 19 H 5.687840 5.615108 6.811761 4.752921 7.228816 20 H 3.935263 3.671285 4.251922 3.755890 4.817376 21 H 7.366195 6.770164 7.671341 5.734410 7.683003 22 H 6.111234 5.269797 5.525643 4.939242 5.478196 23 H 7.537879 6.633985 7.139461 5.816617 6.925096 24 H 2.394555 3.770523 4.042088 5.032504 5.408159 25 H 2.561427 3.027662 2.728876 4.423247 3.995416 26 C 2.800466 3.828192 4.404095 4.649895 5.558918 27 C 2.741023 3.369798 3.468078 4.488391 4.620934 28 H 5.734168 3.891678 3.388167 3.388993 2.146686 29 H 2.987978 2.157775 1.078501 3.382174 2.119894 30 H 2.936822 2.146214 3.374366 1.079158 3.845770 31 H 3.662675 4.380385 4.921566 4.996001 5.906469 32 H 3.381317 4.705257 5.270444 5.591269 6.497782 33 H 3.004961 2.994765 2.896807 3.991343 3.842137 34 H 2.377778 3.017843 4.124968 3.203658 5.096280 35 H 2.418527 3.910740 5.007607 4.394957 6.211223 36 H 4.975874 3.398304 2.138850 3.849049 1.082412 37 H 4.957897 3.397885 3.847133 2.137571 3.377943 38 H 3.749049 4.375565 4.259916 5.529552 5.330314 39 O 3.468483 4.517298 5.535774 4.841709 6.598408 40 H 4.408187 5.349527 6.314911 5.596729 7.308760 41 O 4.391983 5.163022 6.500580 4.833938 7.366651 42 H 4.415217 5.401872 6.766086 5.162260 7.713585 6 7 8 9 10 6 C 0.000000 7 C 1.386540 0.000000 8 O 4.096440 5.057110 0.000000 9 Si 4.916364 5.936315 1.605943 0.000000 10 H 4.963091 5.422136 2.176599 2.887237 0.000000 11 C 4.941013 5.619217 2.492938 4.002234 2.973764 12 C 5.222228 5.308678 3.660500 4.949730 2.364869 13 C 4.408000 5.412455 2.912123 1.859399 4.021434 14 C 4.823207 5.956497 3.887474 2.858142 5.334257 15 C 4.260797 4.961801 3.586563 2.827424 4.038068 16 C 5.089316 6.092033 5.090786 4.154571 6.373464 17 C 4.558428 5.120932 4.863669 4.133315 5.332183 18 C 4.966500 5.700116 5.495241 4.661179 6.373378 19 H 5.336507 6.584007 4.001482 2.983056 5.719060 20 H 4.392595 4.886041 3.465868 2.936786 3.320844 21 H 5.755251 6.796748 5.932017 5.004715 7.368537 22 H 4.895089 5.172995 5.580090 4.972141 5.706542 23 H 5.559346 6.159942 6.542252 5.744077 7.367337 24 H 6.181986 6.346365 3.957084 5.077457 2.413436 25 H 5.298383 5.132919 4.307103 5.454227 2.724827 26 C 5.750131 6.149140 3.946441 5.457830 3.840894 27 C 5.424081 5.488039 4.356425 5.854459 3.671106 28 H 2.147549 1.082600 6.081012 6.878153 6.481144 29 H 3.842631 3.367781 4.443450 5.580428 3.474773 30 H 2.134806 3.378922 2.218688 3.102570 3.794614 31 H 5.961706 6.373115 4.614705 6.160894 4.830505 32 H 6.755785 7.158397 4.467473 5.837032 4.119552 33 H 4.716775 4.663177 4.527780 6.072402 4.117146 34 H 4.378235 5.206984 2.525633 4.045470 3.637408 35 H 5.725065 6.520374 2.527199 3.762403 3.142475 36 H 3.378156 2.146236 5.991763 6.982473 5.562739 37 H 1.082536 2.146382 4.610624 5.245581 5.786630 38 H 6.386056 6.308963 5.395667 6.856164 4.502823 39 O 6.031227 6.818767 2.597754 1.647378 2.520505 40 H 6.702180 7.485589 3.483113 2.253537 3.387933 41 O 5.948956 7.135511 2.670229 1.641007 4.286643 42 H 6.353431 7.541911 2.814715 2.246204 4.429869 11 12 13 14 15 11 C 0.000000 12 C 2.607917 0.000000 13 C 5.383809 6.021978 0.000000 14 C 6.272995 7.229421 1.396631 0.000000 15 C 5.912943 5.960544 1.398329 2.397012 0.000000 16 C 7.436969 8.197075 2.424522 1.389197 2.770845 17 C 7.133980 7.098980 2.426754 2.774953 1.387319 18 C 7.816265 8.140633 2.802342 2.405171 2.402308 19 H 6.254262 7.568046 2.146259 1.083656 3.381038 20 H 5.593165 5.231840 2.153498 3.385192 1.085752 21 H 8.211898 9.151340 3.403157 2.146706 3.853854 22 H 7.715473 7.334241 3.405234 3.857802 2.145539 23 H 8.815704 9.059778 3.885302 3.387357 3.384278 24 H 2.882741 1.098089 6.363147 7.612870 6.372397 25 H 3.635640 1.088557 6.285433 7.546011 5.977149 26 C 1.529306 2.414862 6.802370 7.741764 7.180429 27 C 2.489963 1.516353 6.955023 8.019245 7.031205 28 H 6.656496 6.334481 6.171679 6.567909 5.654577 29 H 4.250650 2.504585 5.890114 7.010617 5.389654 30 H 3.500821 4.581005 3.149371 3.651223 3.619813 31 H 2.175338 3.379330 7.436719 8.247445 7.885146 32 H 2.155878 2.783810 7.352794 8.338310 7.764369 33 H 2.883349 2.155452 6.936046 7.915322 6.950359 34 H 1.090723 3.418245 5.218896 5.913358 5.851257 35 H 1.088595 3.286873 5.386167 6.237052 6.083551 36 H 6.103449 4.869270 6.704433 7.538897 6.006910 37 H 5.613537 6.205356 4.521775 4.613662 4.517454 38 H 3.434415 2.193698 7.991412 9.086892 8.013561 39 O 4.543402 4.846891 2.867913 4.046862 3.303959 40 H 5.495524 5.732593 3.046119 4.097623 3.415076 41 O 4.634719 6.167982 2.774908 3.067444 4.069308 42 H 4.292406 6.090412 3.655262 3.964273 4.912533 16 17 18 19 20 16 C 0.000000 17 C 2.403707 0.000000 18 C 1.388013 1.389046 0.000000 19 H 2.143874 3.858589 3.385165 0.000000 20 H 3.856538 2.137818 3.381241 4.284048 0.000000 21 H 1.083012 3.385479 2.145119 2.468092 4.939547 22 H 3.385928 1.082853 2.147125 4.941441 2.458788 23 H 2.146401 2.146368 1.082960 4.279626 4.273931 24 H 8.667431 7.596860 8.661164 7.895004 5.599431 25 H 8.385654 7.002340 8.147123 8.019454 5.137872 26 C 8.855382 8.366494 9.135920 7.765379 6.732958 27 C 8.995322 8.123187 9.042621 8.243363 6.431782 28 H 6.502376 5.575911 6.021869 7.217751 5.662245 29 H 7.605517 6.138503 7.219367 7.609307 4.685306 30 H 4.457237 4.431237 4.798748 3.886794 3.831398 31 H 9.333735 9.013068 9.682087 8.195479 7.530498 32 H 9.521291 9.020229 9.828035 8.318921 7.259871 33 H 8.779383 7.916871 8.780851 8.181929 6.424848 34 H 7.026104 6.972790 7.497048 5.822977 5.709351 35 H 7.506606 7.378130 8.008219 6.090961 5.809217 36 H 7.741878 6.255087 7.147655 8.247640 5.556016 37 H 4.714058 4.620048 4.717865 5.049694 4.885609 38 H 10.058637 9.096676 10.063821 9.317547 7.348786 39 O 5.197381 4.640593 5.440598 4.309504 2.978781 40 H 5.148587 4.622446 5.366887 4.381611 3.179218 41 O 4.446137 5.189989 5.342376 2.601489 4.426660 42 H 5.342861 6.081224 6.260206 3.409296 5.169127 21 22 23 24 25 21 H 0.000000 22 H 4.280991 0.000000 23 H 2.472188 2.473522 0.000000 24 H 9.632693 7.857491 9.621369 0.000000 25 H 9.382002 7.076111 8.998506 1.743760 0.000000 26 C 9.648510 8.834267 10.102200 2.644460 3.423886 27 C 9.869266 8.411803 9.944445 2.142191 2.215709 28 H 7.107368 5.526311 6.306863 7.384881 6.097690 29 H 8.560919 6.110488 7.941622 3.491160 1.911991 30 H 5.166517 5.123312 5.684036 5.300761 5.023499 31 H 10.052301 9.513577 10.621461 3.704136 4.308268 32 H 10.329480 9.492043 10.827736 2.567028 3.789214 33 H 9.618289 8.173474 9.619086 3.055807 2.568345 34 H 7.710832 7.621089 8.462634 3.884318 4.348446 35 H 8.250844 8.039374 9.050774 3.227723 4.333507 36 H 8.571057 6.029338 7.594764 5.900414 4.314246 37 H 5.208319 5.052278 5.213021 7.131921 6.346296 38 H 10.945599 9.323551 10.952549 2.513548 2.621652 39 O 6.120790 5.263505 6.485821 4.689806 5.223268 40 H 6.038747 5.226383 6.368058 5.531249 6.033125 41 O 5.018135 6.159395 6.387623 6.197547 6.830196 42 H 5.867602 7.031177 7.306107 6.037329 6.869677 26 27 28 29 30 26 C 0.000000 27 C 1.536128 0.000000 28 H 7.139548 6.448405 0.000000 29 H 4.294127 3.085961 4.258102 0.000000 30 H 4.723196 4.896021 4.272636 4.284730 0.000000 31 H 1.090089 2.189161 7.288405 4.915200 5.039876 32 H 1.092077 2.147727 8.166760 5.024593 5.596945 33 H 2.171662 1.094392 5.559087 2.682410 4.545152 34 H 2.199210 3.118174 6.187303 4.535197 2.895019 35 H 2.202134 3.355636 7.565190 5.155277 4.010129 36 H 6.214111 5.089809 2.478617 2.425793 4.928131 37 H 6.518893 6.351794 2.479200 4.925165 2.447356 38 H 2.179016 1.090979 7.211165 3.685090 5.978842 39 O 5.791799 6.030385 7.793513 5.741484 4.449720 40 H 6.741622 6.962965 8.413134 6.519614 5.185396 41 O 6.137202 6.863746 8.028950 7.039047 3.935491 42 H 5.743723 6.650296 8.471236 7.248320 4.247007 31 32 33 34 35 31 H 0.000000 32 H 1.756333 0.000000 33 H 2.445845 3.043712 0.000000 34 H 2.380963 3.005797 3.157805 0.000000 35 H 2.814720 2.351059 3.911029 1.743228 0.000000 36 H 6.547760 7.110759 4.291243 6.020187 7.084737 37 H 6.637820 7.529523 5.640233 4.907802 6.310930 38 H 2.630889 2.399106 1.760714 4.101243 4.176784 39 O 6.682448 5.939104 6.459434 4.947384 4.196051 40 H 7.635529 6.850180 7.393511 5.876358 5.101380 41 O 6.688516 6.421868 7.118762 4.519868 4.113930 42 H 6.239784 5.934080 6.983096 4.207645 3.608975 36 37 38 39 40 36 H 0.000000 37 H 4.279259 0.000000 38 H 5.624095 7.332434 0.000000 39 O 7.446608 6.530258 6.894176 0.000000 40 H 8.130379 7.134811 7.804470 0.960762 0.000000 41 O 8.393971 6.058341 7.855157 2.724768 3.030144 42 H 8.743326 6.498891 7.598564 3.147058 3.556936 41 42 41 O 0.000000 42 H 0.959736 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3807130 0.2135784 0.1577738 Leave Link 202 at Sun Mar 4 18:01:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.3736289889 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032433677 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.3703856212 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-11 GePol: Maximum weight of points = 0.20660 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.16% GePol: Cavity surface area = 389.995 Ang**2 GePol: Cavity volume = 490.202 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152631794 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.3551224417 Hartrees. Leave Link 301 at Sun Mar 4 18:01:29 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44772 LenP2D= 96775. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.28D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 18:01:32 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 18:01:32 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 -0.000006 0.000087 Rot= 1.000000 0.000002 -0.000012 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46265147391 Leave Link 401 at Sun Mar 4 18:01:40 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2097 1569. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-14 for 1809 1808. E= -1479.00555784899 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00555784899 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 5.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=9.08D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 E= -1479.00562237947 Delta-E= -0.000064530482 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00562237947 IErMin= 2 ErrMin= 5.72D-05 ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 5.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=2.67D-04 DE=-6.45D-05 OVMax= 4.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.10D+00 E= -1479.00562618135 Delta-E= -0.000003801875 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00562618135 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-01 0.340D+00 0.709D+00 Coeff: -0.494D-01 0.340D+00 0.709D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.02D-07 MaxDP=9.08D-05 DE=-3.80D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.76D-07 CP: 1.00D+00 1.11D+00 9.65D-01 E= -1479.00562649054 Delta-E= -0.000000309188 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00562649054 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.102D+00 0.335D+00 0.766D+00 Coeff: 0.169D-02-0.102D+00 0.335D+00 0.766D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=3.91D-05 DE=-3.09D-07 OVMax= 6.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 1.12D+00 1.10D+00 8.59D-01 E= -1479.00562659531 Delta-E= -0.000000104776 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00562659531 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.473D-01 0.502D-01 0.207D+00 0.787D+00 Coeff: 0.312D-02-0.473D-01 0.502D-01 0.207D+00 0.787D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=6.50D-06 DE=-1.05D-07 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.19D-08 CP: 1.00D+00 1.12D+00 1.13D+00 8.94D-01 8.48D-01 E= -1479.00562659850 Delta-E= -0.000000003187 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00562659850 IErMin= 6 ErrMin= 7.36D-07 ErrMax= 7.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.122D-01-0.258D-02 0.317D-01 0.323D+00 0.659D+00 Coeff: 0.115D-02-0.122D-01-0.258D-02 0.317D-01 0.323D+00 0.659D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=3.39D-06 DE=-3.19D-09 OVMax= 6.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.50D-08 CP: 1.00D+00 1.12D+00 1.13D+00 9.06D-01 8.97D-01 CP: 8.74D-01 E= -1479.00562659912 Delta-E= -0.000000000620 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00562659912 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 4.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.314D-02-0.105D-01-0.233D-01 0.553D-02 0.280D+00 Coeff-Com: 0.745D+00 Coeff: -0.519D-04 0.314D-02-0.105D-01-0.233D-01 0.553D-02 0.280D+00 Coeff: 0.745D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.19D-06 DE=-6.20D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.19D-09 CP: 1.00D+00 1.12D+00 1.13D+00 9.06D-01 9.11D-01 CP: 9.59D-01 8.64D-01 E= -1479.00562659899 Delta-E= 0.000000000125 Rises=F Damp=F DIIS: error= 9.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00562659912 IErMin= 8 ErrMin= 9.03D-08 ErrMax= 9.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-12 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.971D-04 0.224D-02-0.478D-02-0.128D-01-0.169D-01 0.884D-01 Coeff-Com: 0.339D+00 0.605D+00 Coeff: -0.971D-04 0.224D-02-0.478D-02-0.128D-01-0.169D-01 0.884D-01 Coeff: 0.339D+00 0.605D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=1.67D-07 DE= 1.25D-10 OVMax= 6.21D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00562660 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0036 KE= 1.473732420921D+03 PE=-7.584214120035D+03 EE= 2.579120950073D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 18:17:45 2018, MaxMem= 3087007744 cpu: 11520.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 18:17:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55551358D+02 Leave Link 801 at Sun Mar 4 18:17:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 18:17:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 18:17:46 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 18:17:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 18:17:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44772 LenP2D= 96775. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 18:18:08 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 18:18:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 18:22:55 2018, MaxMem= 3087007744 cpu: 3439.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.68121747D-01-1.48885013D-01 1.61655725D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006307 -0.000043636 -0.000132651 2 6 -0.000045519 0.000024685 -0.000052666 3 6 -0.000194446 0.000300075 0.000009838 4 6 0.000057715 -0.000230171 -0.000106462 5 6 -0.000221979 0.000317326 -0.000011938 6 6 0.000038920 -0.000221852 -0.000093180 7 6 -0.000102858 0.000054299 -0.000041436 8 8 0.000003468 -0.000010967 -0.000085790 9 14 0.000004219 0.000041059 0.000005294 10 1 0.000001849 -0.000002009 -0.000005028 11 6 -0.000001865 -0.000044164 0.000007107 12 6 0.000022673 -0.000065092 -0.000000885 13 6 0.000051914 -0.000002599 0.000029398 14 6 0.000017564 0.000031463 0.000010163 15 6 0.000104399 -0.000059648 0.000058115 16 6 0.000037888 0.000013526 0.000020283 17 6 0.000116565 -0.000073062 0.000076256 18 6 0.000083679 -0.000036988 0.000056196 19 1 -0.000001350 0.000002932 -0.000001199 20 1 -0.000006361 -0.000011480 0.000005443 21 1 -0.000002695 -0.000000312 0.000001629 22 1 0.000003848 -0.000010094 0.000002195 23 1 0.000004100 -0.000003350 0.000002889 24 1 0.000003814 -0.000004214 -0.000001651 25 1 0.000003984 -0.000000857 0.000005550 26 6 0.000000330 -0.000086622 0.000068609 27 6 -0.000010951 -0.000079406 0.000074811 28 1 -0.000004691 0.000004563 -0.000002115 29 1 -0.000000999 0.000048463 -0.000010028 30 1 0.000030485 -0.000017556 0.000002534 31 1 -0.000001697 -0.000004824 0.000004815 32 1 0.000001818 -0.000006261 0.000003229 33 1 -0.000003139 -0.000002432 0.000006856 34 1 -0.000001313 -0.000000586 -0.000000263 35 1 0.000001104 -0.000002545 -0.000000808 36 1 0.000002694 0.000050308 0.000016574 37 1 0.000022891 -0.000016072 -0.000014931 38 1 -0.000001430 -0.000006452 0.000006915 39 8 -0.000629817 0.000765713 -0.000024388 40 1 0.000642068 -0.000674412 0.000090562 41 8 -0.000014097 0.000012455 -0.000025881 42 1 -0.000019090 0.000050795 0.000046037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765713 RMS 0.000138586 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 18:22:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 300 Point Number: 234 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437208 -0.281947 -1.232398 2 6 1.580729 -0.410367 0.600346 3 6 2.703750 0.059396 1.283351 4 6 0.571371 -1.022438 1.348182 5 6 2.810472 -0.065337 2.661594 6 6 0.681695 -1.156163 2.724550 7 6 1.799819 -0.674861 3.388357 8 8 -0.335261 -0.527782 -1.193582 9 14 -1.663171 0.366576 -1.319396 10 1 1.125213 0.995863 -1.725657 11 6 1.525132 -1.929241 -2.082171 12 6 3.258361 -0.023771 -1.674330 13 6 -2.343221 0.952312 0.309041 14 6 -3.493154 0.398279 0.875856 15 6 -1.676708 1.955732 1.019135 16 6 -3.962722 0.831803 2.109318 17 6 -2.140138 2.392486 2.251665 18 6 -3.286524 1.829468 2.797795 19 1 -4.028226 -0.376690 0.339729 20 1 -0.778612 2.402429 0.603510 21 1 -4.857754 0.393269 2.533019 22 1 -1.608904 3.169476 2.787061 23 1 -3.651679 2.169189 3.759072 24 1 3.217685 0.316100 -2.717705 25 1 3.773173 0.763501 -1.126490 26 6 2.968389 -2.300347 -2.425778 27 6 3.912922 -1.390706 -1.625716 28 1 1.882336 -0.772781 4.463357 29 1 3.515102 0.533347 0.753972 30 1 -0.311294 -1.392393 0.849566 31 1 3.160895 -3.355495 -2.231098 32 1 3.145345 -2.130923 -3.490021 33 1 3.985572 -1.739382 -0.590901 34 1 1.059663 -2.624745 -1.382680 35 1 0.870071 -1.886779 -2.950578 36 1 3.689723 0.317190 3.163797 37 1 -0.117746 -1.632768 3.277385 38 1 4.919494 -1.407496 -2.046152 39 8 -1.248776 1.665437 -2.244108 40 1 -1.915195 2.346844 -2.365078 41 8 -2.882927 -0.500380 -1.992810 42 1 -2.646481 -1.119162 -2.687285 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11101 NET REACTION COORDINATE UP TO THIS POINT = 26.03430 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. Point Number235 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 18:22:56 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437267 -0.282302 -1.233414 2 6 0 1.579986 -0.409830 0.599353 3 6 0 2.700039 0.065736 1.283312 4 6 0 0.572917 -1.027002 1.346153 5 6 0 2.806220 -0.058650 2.661639 6 6 0 0.682812 -1.160522 2.722565 7 6 0 1.798033 -0.673649 3.387383 8 8 0 -0.335293 -0.527696 -1.194684 9 14 0 -1.663050 0.367032 -1.319221 10 1 0 1.125765 0.995126 -1.727955 11 6 0 1.525032 -1.930111 -2.082082 12 6 0 3.258837 -0.025078 -1.674365 13 6 0 -2.342293 0.951981 0.309743 14 6 0 -3.492791 0.398768 0.876160 15 6 0 -1.674880 1.954441 1.020332 16 6 0 -3.962036 0.832094 2.109813 17 6 0 -2.137926 2.390942 2.253087 18 6 0 -3.284883 1.828713 2.798867 19 1 0 -4.028583 -0.375396 0.339582 20 1 0 -0.776546 2.400627 0.604794 21 1 0 -4.857540 0.394205 2.533215 22 1 0 -1.606000 3.167134 2.788927 23 1 0 -3.649753 2.168245 3.760320 24 1 0 3.219193 0.314181 -2.717982 25 1 0 3.773856 0.762072 -1.126579 26 6 0 2.968376 -2.302048 -2.424464 27 6 0 3.912652 -1.392310 -1.624247 28 1 0 1.880126 -0.771289 4.462439 29 1 0 3.509104 0.544740 0.754645 30 1 0 -0.307569 -1.401079 0.846657 31 1 0 3.160268 -3.357161 -2.229000 32 1 0 3.146187 -2.133350 -3.488683 33 1 0 3.984185 -1.740164 -0.589055 34 1 0 1.058835 -2.625007 -1.382464 35 1 0 0.870520 -1.887933 -2.950923 36 1 0 3.682914 0.328992 3.164785 37 1 0 -0.114618 -1.641337 3.274670 38 1 0 4.919607 -1.409905 -2.043734 39 8 0 -1.248485 1.666758 -2.242634 40 1 0 -1.916415 2.342311 -2.372835 41 8 0 -2.883321 -0.499127 -1.992828 42 1 0 -2.647263 -1.117450 -2.687689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842734 0.000000 3 C 2.837188 1.395880 0.000000 4 C 2.820611 1.397427 2.392211 0.000000 5 C 4.134670 2.424872 1.387996 2.766921 0.000000 6 C 4.121923 2.424147 2.764844 1.387233 2.393051 7 C 4.651352 2.808960 2.405706 2.406738 1.386135 8 O 1.789884 2.626929 3.963062 2.744086 4.996032 9 Si 3.168748 3.847301 5.089253 3.747946 6.000236 10 H 1.404786 2.756189 3.522758 3.720858 4.816940 11 C 1.855590 3.082916 4.085330 3.670821 5.258013 12 C 1.891750 2.852432 3.011371 4.164318 4.359693 13 C 4.264958 4.162052 5.211370 3.672734 5.749781 14 C 5.405519 5.144270 6.215128 4.334016 6.563132 15 C 4.446105 4.044892 4.772450 3.748034 5.179448 16 C 6.447598 5.876893 6.756748 4.960364 6.848885 17 C 5.664268 4.939841 5.454626 4.455731 5.532811 18 C 6.558535 5.789291 6.420614 5.014789 6.378284 19 H 5.688454 5.614688 6.808787 4.755164 7.225428 20 H 3.934219 3.667688 4.242492 3.757566 4.807793 21 H 7.366801 6.769641 7.667277 5.737491 7.678202 22 H 6.110590 5.266822 5.516114 4.941666 5.467136 23 H 7.537927 6.632372 7.132740 5.819687 6.917063 24 H 2.394784 3.770398 4.042475 5.031774 5.408316 25 H 2.561597 3.027418 2.728652 4.422805 3.995060 26 C 2.800405 3.827739 4.407494 4.645591 5.561256 27 C 2.740876 3.369124 3.471344 4.484480 4.622950 28 H 5.733932 3.891551 3.388173 3.389015 2.146714 29 H 2.988124 2.157965 1.078666 3.382521 2.120083 30 H 2.936463 2.146299 3.374599 1.079206 3.846032 31 H 3.662606 4.379913 4.925888 4.990566 5.909643 32 H 3.381275 4.704843 5.273231 5.587608 6.499725 33 H 3.004556 2.993707 2.901046 3.986274 3.844751 34 H 2.377750 3.017650 4.127955 3.199232 5.098462 35 H 2.418489 3.910574 5.009262 4.392565 6.212412 36 H 4.976019 3.398471 2.138992 3.849444 1.082596 37 H 4.957635 3.397884 3.847323 2.137589 3.378165 38 H 3.748973 4.374828 4.263007 5.525546 5.332244 39 O 3.468519 4.515457 5.530498 4.842855 6.593145 40 H 4.408407 5.350981 6.313624 5.601778 7.308477 41 O 4.392175 5.162217 6.498159 4.834566 7.364032 42 H 4.415402 5.401390 6.764793 5.162328 7.712124 6 7 8 9 10 6 C 0.000000 7 C 1.386630 0.000000 8 O 4.096566 5.056453 0.000000 9 Si 4.916556 5.934158 1.605922 0.000000 10 H 4.964892 5.422493 2.176707 2.887742 0.000000 11 C 4.938242 5.618565 2.493001 4.002835 2.973522 12 C 5.220932 5.308096 3.660667 4.950237 2.365097 13 C 4.408588 5.408959 2.912181 1.859318 4.022624 14 C 4.824548 5.953917 3.887998 2.858086 5.335552 15 C 4.261374 4.956905 3.586335 2.827281 4.039428 16 C 5.091228 6.089157 5.091365 4.154503 6.375011 17 C 4.559591 5.115674 4.863647 4.133171 5.333730 18 C 4.968295 5.695981 5.495562 4.661063 6.375014 19 H 5.337816 6.582363 4.002195 2.983048 5.720171 20 H 4.392774 4.880823 3.465241 2.936534 3.322038 21 H 5.757476 6.794598 5.932778 5.004675 7.370116 22 H 4.896088 5.166934 5.579930 4.971992 5.708098 23 H 5.561363 6.155796 6.542615 5.743962 7.369053 24 H 6.181224 6.345943 3.957721 5.078939 2.413769 25 H 5.297814 5.132351 4.307347 5.454641 2.725500 26 C 5.746198 6.148085 3.946506 5.458540 3.840793 27 C 5.420366 5.486759 4.356273 5.854637 3.671150 28 H 2.147609 1.082598 6.080334 6.875861 6.481532 29 H 3.842987 3.368018 4.441778 5.575274 3.470800 30 H 2.134890 3.379053 2.220505 3.107181 3.798009 31 H 5.956594 6.371866 4.614610 6.161307 4.830388 32 H 6.752348 7.157411 4.467802 5.838427 4.119421 33 H 4.711887 4.661414 4.527113 6.071629 4.116973 34 H 4.374628 5.206309 2.525385 4.045362 3.637198 35 H 5.723008 6.519884 2.527569 3.763814 3.142106 36 H 3.378582 2.146536 5.990398 6.977613 5.560723 37 H 1.082542 2.146475 4.611293 5.247382 5.789278 38 H 6.382023 6.307403 5.395660 6.856660 4.503012 39 O 6.031304 6.815854 2.597643 1.647375 2.520526 40 H 6.707379 7.488207 3.482086 2.253004 3.389047 41 O 5.948923 7.133877 2.670262 1.641048 4.286692 42 H 6.353118 7.540830 2.814620 2.246123 4.429426 11 12 13 14 15 11 C 0.000000 12 C 2.607961 0.000000 13 C 5.383632 6.021959 0.000000 14 C 6.273231 7.229751 1.396609 0.000000 15 C 5.912205 5.959988 1.398322 2.397020 0.000000 16 C 7.437048 8.197302 2.424498 1.389195 2.770869 17 C 7.133194 7.098386 2.426717 2.774949 1.387310 18 C 7.815863 8.140431 2.802298 2.405155 2.402312 19 H 6.254938 7.568699 2.146252 1.083660 3.381048 20 H 5.592124 5.230958 2.153415 3.385124 1.085706 21 H 8.212225 9.151781 3.403146 2.146716 3.853891 22 H 7.714402 7.333337 3.405199 3.857785 2.145529 23 H 8.815248 9.059530 3.885258 3.387339 3.384283 24 H 2.882949 1.098092 6.364278 7.614180 6.373178 25 H 3.635663 1.088540 6.285409 7.546331 5.976596 26 C 1.529315 2.414872 6.802044 7.741783 7.179425 27 C 2.489894 1.516347 6.954162 8.018764 7.029585 28 H 6.655804 6.333880 6.167930 6.564957 5.649404 29 H 4.255402 2.507472 5.882400 7.004470 5.378805 30 H 3.495113 4.579103 3.156782 3.658683 3.627564 31 H 2.175328 3.379366 7.435866 8.246952 7.883523 32 H 2.155916 2.783747 7.353280 8.339034 7.764273 33 H 2.883165 2.155353 6.933961 7.913726 6.947320 34 H 1.090727 3.418310 5.217862 5.912859 5.849614 35 H 1.088599 3.286926 5.386950 6.238112 6.083894 36 H 6.106523 4.870583 6.696454 7.532158 5.995558 37 H 5.609513 6.203663 4.525332 4.618109 4.521734 38 H 3.434417 2.193703 7.990779 9.086557 8.012152 39 O 4.544848 4.847803 2.867395 4.046181 3.303259 40 H 5.493786 5.733727 3.051330 4.101011 3.423794 41 O 4.635651 6.168650 2.774935 3.067371 4.069332 42 H 4.293627 6.091151 3.655154 3.964197 4.912379 16 17 18 19 20 16 C 0.000000 17 C 2.403729 0.000000 18 C 1.388014 1.389060 0.000000 19 H 2.143870 3.858589 3.385155 0.000000 20 H 3.856517 2.137831 3.381242 4.283969 0.000000 21 H 1.083025 3.385518 2.145143 2.468092 4.939539 22 H 3.385929 1.082841 2.147118 4.941429 2.458854 23 H 2.146391 2.146385 1.082961 4.279611 4.273952 24 H 8.668673 7.597578 8.662126 7.896485 5.600002 25 H 8.385891 7.001752 8.146941 8.020070 5.136990 26 C 8.855119 8.365283 9.135076 7.765912 6.731715 27 C 8.994548 8.121343 9.041208 8.243419 6.429896 28 H 6.498965 5.570070 6.017042 7.215783 5.656888 29 H 7.598486 6.127213 7.210110 7.604976 4.672640 30 H 4.465171 4.439333 4.806983 3.892955 3.838152 31 H 9.332865 9.011140 9.680533 8.195616 7.528679 32 H 9.521756 9.019921 9.828015 8.320056 7.259568 33 H 8.777405 7.913537 8.778055 8.181041 6.421525 34 H 7.025432 6.971102 7.495802 5.823059 5.707435 35 H 7.507542 7.378430 8.008802 6.092324 5.809276 36 H 7.733779 6.242196 7.136753 8.242883 5.543646 37 H 4.719892 4.625655 4.724216 5.053363 4.889158 38 H 10.057936 9.094937 10.062459 9.317752 7.347177 39 O 5.196519 4.639725 5.439658 4.308965 2.978109 40 H 5.153587 4.631478 5.374290 4.382282 3.188883 41 O 4.446059 5.189982 5.342325 2.601360 4.426592 42 H 5.342787 6.081078 6.260091 3.409261 5.168838 21 22 23 24 25 21 H 0.000000 22 H 4.281009 0.000000 23 H 2.472196 2.473522 0.000000 24 H 9.634059 7.857982 9.622285 0.000000 25 H 9.382452 7.075194 8.998282 1.743795 0.000000 26 C 9.648488 8.832684 10.101223 2.644563 3.423760 27 C 9.868758 8.409528 9.942892 2.142254 2.215468 28 H 7.104676 5.519501 6.301857 7.384429 6.097092 29 H 8.554923 6.097503 7.932156 3.492327 1.912154 30 H 5.173950 5.130976 5.692074 5.299700 5.023038 31 H 10.051700 9.511221 10.619720 3.704231 4.308121 32 H 10.330122 9.491406 10.827583 2.567044 3.789060 33 H 9.616663 8.169610 9.616119 3.055794 2.567948 34 H 7.710491 7.619104 8.461342 3.884531 4.348462 35 H 8.251944 8.039448 9.051311 3.227976 4.333603 36 H 8.564022 6.014061 7.583239 5.901035 4.314121 37 H 5.214259 5.057823 5.219766 7.130934 6.345675 38 H 10.945130 9.321343 10.950988 2.513661 2.621336 39 O 6.119918 5.262656 6.484831 4.692075 5.223787 40 H 6.042736 5.236456 6.375763 5.532351 6.035685 41 O 5.018032 6.159399 6.387567 6.199032 6.830741 42 H 5.867560 7.031018 7.305998 6.038691 6.870258 26 27 28 29 30 26 C 0.000000 27 C 1.536108 0.000000 28 H 7.138413 6.447060 0.000000 29 H 4.301549 3.094211 4.258314 0.000000 30 H 4.716332 4.890369 4.272765 4.285052 0.000000 31 H 1.090088 2.189166 7.287034 4.924293 5.031085 32 H 1.092079 2.147727 8.165688 5.030875 5.591048 33 H 2.171706 1.094414 5.557282 2.692958 4.538216 34 H 2.199185 3.118056 6.186573 4.540743 2.886874 35 H 2.202192 3.355634 7.564663 5.158610 4.005812 36 H 6.218733 5.094162 2.478823 2.426012 4.928571 37 H 6.513180 6.346677 2.479271 4.925527 2.447489 38 H 2.179030 1.090979 7.209477 3.693383 5.973090 39 O 5.793652 6.031388 7.790397 5.733870 4.454287 40 H 6.740469 6.963175 8.416008 6.515263 5.192927 41 O 6.138338 6.864319 8.027140 7.035721 3.938362 42 H 5.745256 6.651237 8.470031 7.246613 4.248084 31 32 33 34 35 31 H 0.000000 32 H 1.756335 0.000000 33 H 2.446004 3.043793 0.000000 34 H 2.380902 3.005814 3.157549 0.000000 35 H 2.814737 2.351185 3.910903 1.743216 0.000000 36 H 6.553915 7.114762 4.296917 6.024066 7.087044 37 H 6.630182 7.524484 5.633678 4.902397 6.307877 38 H 2.630855 2.399222 1.760731 4.101135 4.176913 39 O 6.684090 5.941936 6.459279 4.948017 4.198534 40 H 7.633962 6.848839 7.393616 5.874283 5.098643 41 O 6.689477 6.423646 7.118525 4.520233 4.115586 42 H 6.241324 5.936136 6.983420 4.208504 3.610781 36 37 38 39 40 36 H 0.000000 37 H 4.279663 0.000000 38 H 5.628663 7.326827 0.000000 39 O 7.439657 6.532212 6.895707 0.000000 40 H 8.128418 7.142145 7.805038 0.958882 0.000000 41 O 8.390602 6.059447 7.856067 2.725097 3.025407 42 H 8.741556 6.499114 7.599851 3.147454 3.550101 41 42 41 O 0.000000 42 H 0.959624 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3807390 0.2136317 0.1578393 Leave Link 202 at Sun Mar 4 18:22:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.4648398985 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032444533 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.4615954452 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20659 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 389.977 Ang**2 GePol: Cavity volume = 490.190 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152661781 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.4463292671 Hartrees. Leave Link 301 at Sun Mar 4 18:22:57 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44773 LenP2D= 96786. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 18:23:00 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 18:23:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 -0.000061 -0.000014 Rot= 1.000000 0.000024 -0.000012 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46272211470 Leave Link 401 at Sun Mar 4 18:23:08 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 1169 136. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-14 for 2082 1808. E= -1479.00558414284 DIIS: error= 2.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00558414284 IErMin= 1 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 4.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=8.42D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 E= -1479.00564648100 Delta-E= -0.000062338161 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00564648100 IErMin= 2 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.946D-01 0.109D+01 Coeff: -0.946D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=2.43D-04 DE=-6.23D-05 OVMax= 4.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-06 CP: 1.00D+00 1.09D+00 E= -1479.00565004577 Delta-E= -0.000003564768 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00565004577 IErMin= 3 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-01 0.449D+00 0.611D+00 Coeff: -0.596D-01 0.449D+00 0.611D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.11D-04 DE=-3.56D-06 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.10D+00 8.49D-01 E= -1479.00565059637 Delta-E= -0.000000550604 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00565059637 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.850D-01 0.239D+00 0.847D+00 Coeff: -0.108D-02-0.850D-01 0.239D+00 0.847D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=3.42D-05 DE=-5.51D-07 OVMax= 7.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.46D-07 CP: 1.00D+00 1.11D+00 9.75D-01 9.52D-01 E= -1479.00565070819 Delta-E= -0.000000111820 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00565070819 IErMin= 5 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.575D-01 0.501D-01 0.306D+00 0.699D+00 Coeff: 0.302D-02-0.575D-01 0.501D-01 0.306D+00 0.699D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.10D-05 DE=-1.12D-07 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.11D+00 9.96D-01 1.01D+00 8.41D-01 E= -1479.00565071404 Delta-E= -0.000000005844 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00565071404 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.204D-01-0.340D-03 0.639D-01 0.357D+00 0.598D+00 Coeff: 0.166D-02-0.204D-01-0.340D-03 0.639D-01 0.357D+00 0.598D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=2.10D-06 DE=-5.84D-09 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.67D-08 CP: 1.00D+00 1.11D+00 1.00D+00 1.01D+00 8.70D-01 CP: 7.88D-01 E= -1479.00565071566 Delta-E= -0.000000001623 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00565071566 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03 0.124D-02-0.679D-02-0.202D-01 0.230D-01 0.185D+00 Coeff-Com: 0.818D+00 Coeff: 0.116D-03 0.124D-02-0.679D-02-0.202D-01 0.230D-01 0.185D+00 Coeff: 0.818D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.15D-06 DE=-1.62D-09 OVMax= 2.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.11D+00 1.00D+00 1.01D+00 8.97D-01 CP: 8.62D-01 8.61D-01 E= -1479.00565071559 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00565071566 IErMin= 8 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-04 0.223D-02-0.321D-02-0.146D-01-0.171D-01 0.369D-01 Coeff-Com: 0.375D+00 0.621D+00 Coeff: -0.780D-04 0.223D-02-0.321D-02-0.146D-01-0.171D-01 0.369D-01 Coeff: 0.375D+00 0.621D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=5.58D-07 DE= 6.55D-11 OVMax= 7.48D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00565072 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0036 KE= 1.473734733138D+03 PE=-7.584400380068D+03 EE= 2.579213666947D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 18:39:21 2018, MaxMem= 3087007744 cpu: 11612.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 18:39:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55432692D+02 Leave Link 801 at Sun Mar 4 18:39:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 18:39:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 18:39:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 18:39:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 18:39:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44773 LenP2D= 96786. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 18:39:45 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 18:39:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 18:44:31 2018, MaxMem= 3087007744 cpu: 3425.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.67420878D-01-1.52442482D-01 1.54742218D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000017769 -0.000045654 -0.000129620 2 6 -0.000014541 0.000038135 -0.000012890 3 6 -0.000196401 0.000347139 -0.000048267 4 6 0.000110888 -0.000221828 -0.000125347 5 6 -0.000213437 0.000354566 0.000058499 6 6 0.000103370 -0.000211232 -0.000071797 7 6 -0.000090772 0.000072834 -0.000087002 8 8 -0.000005469 0.000020048 -0.000067201 9 14 0.000035412 0.000062358 0.000022762 10 1 0.000001752 -0.000002459 -0.000004999 11 6 -0.000005287 -0.000043237 0.000004329 12 6 0.000026267 -0.000068786 0.000000659 13 6 0.000036397 -0.000023239 0.000038574 14 6 0.000018811 0.000022737 0.000016972 15 6 0.000081924 -0.000071114 0.000067967 16 6 0.000033738 0.000016549 0.000031680 17 6 0.000107429 -0.000083980 0.000075700 18 6 0.000081916 -0.000041280 0.000055223 19 1 0.000000651 0.000003057 0.000000902 20 1 0.000014532 0.000002656 0.000001425 21 1 0.000004264 0.000004055 -0.000000456 22 1 0.000007892 -0.000002134 0.000005814 23 1 0.000004197 -0.000001524 0.000003076 24 1 0.000003436 -0.000005305 -0.000000449 25 1 0.000002303 -0.000002740 0.000007513 26 6 -0.000003192 -0.000087415 0.000070676 27 6 -0.000013728 -0.000083907 0.000081133 28 1 -0.000007499 0.000001449 -0.000002866 29 1 -0.000081149 -0.000016340 0.000026211 30 1 0.000034467 -0.000013726 0.000000746 31 1 -0.000001974 -0.000004875 0.000004333 32 1 0.000001236 -0.000005107 0.000002950 33 1 -0.000002768 -0.000002285 -0.000000520 34 1 -0.000001150 0.000000276 -0.000001249 35 1 0.000001723 -0.000002605 -0.000000316 36 1 -0.000095913 -0.000018093 -0.000035194 37 1 0.000030832 -0.000009308 -0.000012095 38 1 -0.000002485 -0.000005332 0.000006776 39 8 0.000683326 -0.000695174 0.000119203 40 1 -0.000685249 0.000716922 -0.000096699 41 8 -0.000034291 0.000136025 0.000033537 42 1 0.000010775 -0.000030129 -0.000039693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716922 RMS 0.000144250 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 18:44:31 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 300 Point Number: 235 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437267 -0.282302 -1.233414 2 6 1.579986 -0.409830 0.599353 3 6 2.700039 0.065736 1.283312 4 6 0.572917 -1.027002 1.346153 5 6 2.806220 -0.058650 2.661639 6 6 0.682812 -1.160522 2.722565 7 6 1.798033 -0.673649 3.387383 8 8 -0.335293 -0.527696 -1.194684 9 14 -1.663050 0.367032 -1.319221 10 1 1.125765 0.995126 -1.727955 11 6 1.525032 -1.930111 -2.082082 12 6 3.258837 -0.025078 -1.674365 13 6 -2.342293 0.951981 0.309743 14 6 -3.492791 0.398768 0.876160 15 6 -1.674880 1.954441 1.020332 16 6 -3.962036 0.832094 2.109813 17 6 -2.137926 2.390942 2.253087 18 6 -3.284883 1.828713 2.798867 19 1 -4.028583 -0.375396 0.339582 20 1 -0.776546 2.400627 0.604794 21 1 -4.857540 0.394205 2.533215 22 1 -1.606000 3.167134 2.788927 23 1 -3.649753 2.168245 3.760320 24 1 3.219193 0.314181 -2.717982 25 1 3.773856 0.762072 -1.126579 26 6 2.968376 -2.302048 -2.424464 27 6 3.912652 -1.392310 -1.624247 28 1 1.880126 -0.771289 4.462439 29 1 3.509104 0.544740 0.754645 30 1 -0.307569 -1.401079 0.846657 31 1 3.160268 -3.357161 -2.229000 32 1 3.146187 -2.133350 -3.488683 33 1 3.984185 -1.740164 -0.589055 34 1 1.058835 -2.625007 -1.382464 35 1 0.870520 -1.887933 -2.950923 36 1 3.682914 0.328992 3.164785 37 1 -0.114618 -1.641337 3.274670 38 1 4.919607 -1.409905 -2.043734 39 8 -1.248485 1.666758 -2.242634 40 1 -1.916415 2.342311 -2.372835 41 8 -2.883321 -0.499127 -1.992828 42 1 -2.647263 -1.117450 -2.687689 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11035 NET REACTION COORDINATE UP TO THIS POINT = 26.14465 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. Point Number236 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 18:44:31 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437372 -0.282605 -1.234396 2 6 0 1.579206 -0.409133 0.598402 3 6 0 2.696103 0.072124 1.283298 4 6 0 0.574599 -1.031539 1.344124 5 6 0 2.801734 -0.051999 2.661703 6 6 0 0.684051 -1.164851 2.720581 7 6 0 1.796182 -0.672369 3.386422 8 8 0 -0.335271 -0.527575 -1.195798 9 14 0 -1.662847 0.367503 -1.319163 10 1 0 1.126370 0.994435 -1.730236 11 6 0 1.524924 -1.930893 -2.082013 12 6 0 3.259396 -0.026401 -1.674231 13 6 0 -2.341356 0.951824 0.310403 14 6 0 -3.492390 0.399331 0.876469 15 6 0 -1.673002 1.953166 1.021707 16 6 0 -3.961268 0.832347 2.110374 17 6 0 -2.135681 2.389345 2.254719 18 6 0 -3.283211 1.827900 2.800083 19 1 0 -4.028889 -0.373996 0.339396 20 1 0 -0.774138 2.398764 0.606591 21 1 0 -4.857197 0.395046 2.533466 22 1 0 -1.602980 3.164657 2.791086 23 1 0 -3.647796 2.167190 3.761729 24 1 0 3.220885 0.312340 -2.718054 25 1 0 3.774613 0.760518 -1.126338 26 6 0 2.968334 -2.303702 -2.423152 27 6 0 3.912378 -1.393967 -1.622706 28 1 0 1.877867 -0.769943 4.461509 29 1 0 3.502855 0.555297 0.755243 30 1 0 -0.303582 -1.409909 0.843708 31 1 0 3.159559 -3.358799 -2.226964 32 1 0 3.147029 -2.135674 -3.487328 33 1 0 3.982781 -1.741120 -0.587198 34 1 0 1.057949 -2.625194 -1.382319 35 1 0 0.870982 -1.888934 -2.951294 36 1 0 3.675898 0.339682 3.165599 37 1 0 -0.111252 -1.649987 3.271946 38 1 0 4.919714 -1.412368 -2.041231 39 8 0 -1.248583 1.667141 -2.242895 40 1 0 -1.915862 2.346955 -2.365872 41 8 0 -2.883738 -0.497907 -1.992587 42 1 0 -2.648392 -1.115199 -2.688702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842628 0.000000 3 C 2.837079 1.395761 0.000000 4 C 2.820292 1.397399 2.392185 0.000000 5 C 4.134520 2.424733 1.388008 2.766884 0.000000 6 C 4.121614 2.424058 2.764823 1.387223 2.393009 7 C 4.651088 2.808812 2.405672 2.406709 1.386077 8 O 1.789907 2.626481 3.961664 2.744639 4.994726 9 Si 3.168783 3.845923 5.085321 3.749210 5.996312 10 H 1.404781 2.756378 3.520810 3.722997 4.815703 11 C 1.855525 3.082747 4.087671 3.667474 5.259594 12 C 1.891789 2.852084 3.012305 4.162800 4.360096 13 C 4.264858 4.160042 5.205420 3.674929 5.743488 14 C 5.405862 5.143152 6.210477 4.336645 6.557954 15 C 4.445571 4.041843 4.764014 3.750217 5.170449 16 C 6.447939 5.875728 6.751487 4.963396 6.842823 17 C 5.663918 4.937130 5.446037 4.458391 5.523031 18 C 6.558595 5.787470 6.413703 5.017859 6.370223 19 H 5.689041 5.614182 6.805548 4.757514 7.221787 20 H 3.933161 3.663683 4.232465 3.758992 4.797561 21 H 7.367333 6.768933 7.662868 5.740565 7.673039 22 H 6.109981 5.263662 5.506296 4.944048 5.455742 23 H 7.538017 6.630658 7.125797 5.822826 6.908784 24 H 2.395019 3.770215 4.042761 5.030918 5.408348 25 H 2.561733 3.026983 2.728263 4.422074 3.994489 26 C 2.800324 3.827383 4.410943 4.641199 5.563602 27 C 2.740723 3.368518 3.474709 4.480424 4.624994 28 H 5.733662 3.891398 3.388158 3.388957 2.146689 29 H 2.987803 2.157579 1.078492 3.382235 2.120134 30 H 2.936027 2.146303 3.374577 1.079251 3.846039 31 H 3.662525 4.379583 4.930310 4.985060 5.912870 32 H 3.381197 4.704488 5.276038 5.583855 6.501655 33 H 3.004203 2.992827 2.905537 3.981107 3.847513 34 H 2.377723 3.017597 4.130930 3.194817 5.100611 35 H 2.418435 3.910466 5.010847 4.390169 6.213524 36 H 4.975761 3.398138 2.138842 3.849165 1.082353 37 H 4.957327 3.397823 3.847289 2.137608 3.378084 38 H 3.748873 4.374145 4.266222 5.521384 5.334232 39 O 3.468852 4.514451 5.526179 4.844952 6.589051 40 H 4.408968 5.347750 6.305673 5.601846 7.299809 41 O 4.392403 5.161296 6.495459 4.835132 7.361104 42 H 4.416071 5.401496 6.763885 5.163172 7.711103 6 7 8 9 10 6 C 0.000000 7 C 1.386622 0.000000 8 O 4.096726 5.055768 0.000000 9 Si 4.916866 5.932010 1.605877 0.000000 10 H 4.966682 5.422828 2.176817 2.888210 0.000000 11 C 4.935463 5.617939 2.492992 4.003305 2.973237 12 C 5.219468 5.307398 3.660834 4.950728 2.365384 13 C 4.409350 5.405471 2.912325 1.859379 4.023822 14 C 4.825979 5.951252 3.888553 2.858153 5.336853 15 C 4.261913 4.951823 3.586213 2.827384 4.040895 16 C 5.093146 6.086107 5.091955 4.154581 6.376567 17 C 4.560727 5.110225 4.863740 4.133286 5.335412 18 C 4.970116 5.691694 5.495969 4.661172 6.376743 19 H 5.339222 6.580642 4.002901 2.983084 5.721247 20 H 4.392565 4.875024 3.464775 2.936724 3.323376 21 H 5.759663 6.792229 5.933502 5.004736 7.371668 22 H 4.896950 5.160571 5.579866 4.972102 5.709777 23 H 5.563397 6.151492 6.543061 5.744072 7.370868 24 H 6.180322 6.345396 3.958405 5.080431 2.414132 25 H 5.296925 5.131506 4.307570 5.455054 2.726280 26 C 5.742205 6.147058 3.946496 5.459117 3.840660 27 C 5.416524 5.485466 4.356077 5.854746 3.671221 28 H 2.147552 1.082593 6.079625 6.873617 6.481935 29 H 3.842801 3.367936 4.439638 5.569821 3.466717 30 H 2.134977 3.379108 2.222409 3.112041 3.801423 31 H 5.951450 6.370699 4.614432 6.161577 4.830243 32 H 6.748844 7.156429 4.468055 5.839670 4.119226 33 H 4.706922 4.659731 4.526440 6.070847 4.116902 34 H 4.371063 5.205709 2.525046 4.045115 3.636955 35 H 5.720963 6.519407 2.527868 3.765057 3.141660 36 H 3.378285 2.146238 5.988605 6.972522 5.558596 37 H 1.082528 2.146427 4.612020 5.249380 5.791934 38 H 6.377849 6.305827 5.395599 6.857072 4.503208 39 O 6.032524 6.814184 2.597561 1.647408 2.521061 40 H 6.705545 7.482277 3.482852 2.253408 3.389471 41 O 5.948772 7.132028 2.670288 1.641039 4.286826 42 H 6.353580 7.540389 2.815065 2.246184 4.429225 11 12 13 14 15 11 C 0.000000 12 C 2.608020 0.000000 13 C 5.383478 6.021970 0.000000 14 C 6.273436 7.230071 1.396624 0.000000 15 C 5.911491 5.959473 1.398334 2.397012 0.000000 16 C 7.437063 8.197479 2.424518 1.389198 2.770847 17 C 7.132443 7.097840 2.426755 2.774957 1.387316 18 C 7.815469 8.140247 2.802340 2.405173 2.402309 19 H 6.255557 7.569320 2.146253 1.083657 3.381040 20 H 5.591083 5.230007 2.153494 3.385182 1.085742 21 H 8.212436 9.152126 3.403155 2.146708 3.853862 22 H 7.713333 7.332435 3.405234 3.857805 2.145534 23 H 8.814797 9.059294 3.885300 3.387359 3.384278 24 H 2.883215 1.098087 6.365455 7.615525 6.374030 25 H 3.635672 1.088521 6.285372 7.546590 5.976037 26 C 1.529311 2.414891 6.801733 7.741759 7.178438 27 C 2.489817 1.516336 6.953332 8.018253 7.027993 28 H 6.655077 6.333150 6.164253 6.561964 5.644133 29 H 4.259504 2.509978 5.874515 6.998033 5.367917 30 H 3.489227 4.576999 3.164604 3.666458 3.635555 31 H 2.175307 3.379402 7.435037 8.246409 7.881909 32 H 2.155938 2.783699 7.353759 8.339716 7.764194 33 H 2.882975 2.155270 6.931980 7.912145 6.944365 34 H 1.090729 3.418378 5.216861 5.912314 5.847975 35 H 1.088601 3.287011 5.387735 6.239146 6.084269 36 H 6.108979 4.871494 6.688364 7.525159 5.984174 37 H 5.605431 6.201771 4.529186 4.622781 4.526074 38 H 3.434404 2.193684 7.990164 9.086183 8.010762 39 O 4.545775 4.849054 2.867954 4.046288 3.304477 40 H 5.497233 5.735370 3.047931 4.097738 3.419026 41 O 4.636567 6.169421 2.774826 3.067080 4.069350 42 H 4.295346 6.092338 3.655336 3.964414 4.912573 16 17 18 19 20 16 C 0.000000 17 C 2.403715 0.000000 18 C 1.388015 1.389053 0.000000 19 H 2.143875 3.858595 3.385168 0.000000 20 H 3.856530 2.137806 3.381233 4.284039 0.000000 21 H 1.083018 3.385495 2.145131 2.468089 4.939545 22 H 3.385936 1.082852 2.147133 4.941446 2.458778 23 H 2.146402 2.146374 1.082960 4.279628 4.273925 24 H 8.669916 7.598370 8.663142 7.897992 5.600593 25 H 8.386019 7.001158 8.146715 8.020607 5.135955 26 C 8.854775 8.364098 9.134229 7.766374 6.730425 27 C 8.993701 8.119538 9.039800 8.243416 6.427908 28 H 6.495434 5.564135 6.012142 7.213761 5.651038 29 H 7.591196 6.115983 7.200804 7.600242 4.659736 30 H 4.473345 4.447681 4.815496 3.899404 3.844949 31 H 9.331902 9.009230 9.678964 8.195672 7.526788 32 H 9.522148 9.019642 9.827993 8.321125 7.259260 33 H 8.775394 7.910298 8.775319 8.180126 6.418103 34 H 7.024673 6.969428 7.494545 5.823067 5.705476 35 H 7.508429 7.378772 8.009402 6.093637 5.809417 36 H 7.725446 6.229388 7.125840 8.237748 5.530928 37 H 4.725870 4.631335 4.730716 5.057260 4.892435 38 H 10.057157 9.093229 10.061095 9.317891 7.345450 39 O 5.196777 4.640803 5.440329 4.308662 2.979922 40 H 5.149224 4.626012 5.368999 4.380289 3.184612 41 O 4.445778 5.189935 5.342158 2.600937 4.426832 42 H 5.343006 6.081292 6.260318 3.409476 5.169111 21 22 23 24 25 21 H 0.000000 22 H 4.281010 0.000000 23 H 2.472201 2.473533 0.000000 24 H 9.635389 7.858499 9.623245 0.000000 25 H 9.382744 7.074221 8.998005 1.743857 0.000000 26 C 9.648328 8.831089 10.100238 2.644698 3.423632 27 C 9.868119 8.407245 9.941338 2.142297 2.215212 28 H 7.101805 5.512503 6.296777 7.383845 6.096228 29 H 8.548580 6.084650 7.922687 3.493184 1.912150 30 H 5.181559 5.138810 5.700373 5.298505 5.022302 31 H 10.050942 9.508842 10.617961 3.704348 4.307951 32 H 10.330641 9.490762 10.827424 2.567101 3.788939 33 H 9.614934 8.165793 9.613208 3.055770 2.567528 34 H 7.710005 7.617101 8.460036 3.884789 4.348429 35 H 8.252951 8.039540 9.051861 3.228320 4.333721 36 H 8.556656 5.998941 7.571767 5.901285 4.313650 37 H 5.220297 5.063326 5.226650 7.129795 6.344714 38 H 10.944523 9.319119 10.949421 2.513708 2.621015 39 O 6.119963 5.263945 6.485506 4.694401 5.225051 40 H 6.038618 5.230750 6.370197 5.536231 6.036118 41 O 5.017675 6.159403 6.387385 6.200744 6.831373 42 H 5.867767 7.031225 7.306226 6.040458 6.871265 26 27 28 29 30 26 C 0.000000 27 C 1.536083 0.000000 28 H 7.137233 6.445643 0.000000 29 H 4.308339 3.101931 4.258316 0.000000 30 H 4.709212 4.884442 4.272793 4.284720 0.000000 31 H 1.090086 2.189162 7.285642 4.932703 5.022007 32 H 1.092079 2.147721 8.164558 5.036601 5.584919 33 H 2.171711 1.094417 5.555474 2.702963 4.531016 34 H 2.199150 3.117928 6.185835 4.545576 2.878521 35 H 2.202238 3.355627 7.564100 5.161341 4.001388 36 H 6.222721 5.097973 2.478621 2.426159 4.928337 37 H 6.507329 6.341353 2.479140 4.925326 2.447646 38 H 2.179042 1.090976 7.207716 3.701279 5.967051 39 O 5.795038 6.032456 7.788652 5.727232 4.459638 40 H 6.744424 6.965283 8.409552 6.504912 5.197583 41 O 6.139465 6.864905 8.025101 7.031954 3.941259 42 H 5.747231 6.652650 8.469459 7.244940 4.250047 31 32 33 34 35 31 H 0.000000 32 H 1.756334 0.000000 33 H 2.446101 3.043831 0.000000 34 H 2.380834 3.005819 3.157285 0.000000 35 H 2.814737 2.351298 3.910766 1.743192 0.000000 36 H 6.559352 7.118183 4.302023 6.027247 7.088771 37 H 6.622406 7.519314 5.626936 4.896963 6.304808 38 H 2.630824 2.399329 1.760719 4.101017 4.177028 39 O 6.685211 5.944024 6.459469 4.948213 4.200006 40 H 7.637724 6.854523 7.393918 5.876494 5.104113 41 O 6.690372 6.425471 7.118271 4.520472 4.117280 42 H 6.243336 5.938525 6.984307 4.209950 3.612979 36 37 38 39 40 36 H 0.000000 37 H 4.279322 0.000000 38 H 5.632747 7.320993 0.000000 39 O 7.434007 6.535314 6.897240 0.000000 40 H 8.117518 7.142629 7.807880 0.960485 0.000000 41 O 8.386732 6.060468 7.857001 2.724668 3.028096 42 H 8.739917 6.500184 7.601563 3.146366 3.553495 41 42 41 O 0.000000 42 H 0.959694 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3807548 0.2136888 0.1579029 Leave Link 202 at Sun Mar 4 18:44:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.5471815615 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032457209 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.5439358406 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20659 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 389.964 Ang**2 GePol: Cavity volume = 490.180 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152683562 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.5286674845 Hartrees. Leave Link 301 at Sun Mar 4 18:44:32 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44775 LenP2D= 96794. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.29D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 18:44:35 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 18:44:35 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 -0.000021 0.000071 Rot= 1.000000 0.000004 -0.000012 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46277091206 Leave Link 401 at Sun Mar 4 18:44:44 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2081 320. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-14 for 1808 1807. E= -1479.00561608263 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00561608263 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 4.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=6.97D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -1479.00567252548 Delta-E= -0.000056442854 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00567252548 IErMin= 2 ErrMin= 5.78D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 4.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.110D+01 Coeff: -0.993D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=1.90D-04 DE=-5.64D-05 OVMax= 4.71D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.49D-06 CP: 1.00D+00 1.09D+00 E= -1479.00567594331 Delta-E= -0.000003417828 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00567594331 IErMin= 3 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.366D+00 0.685D+00 Coeff: -0.513D-01 0.366D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=9.22D-05 DE=-3.42D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.72D-07 CP: 1.00D+00 1.11D+00 9.35D-01 E= -1479.00567627211 Delta-E= -0.000000328795 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00567627211 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-08 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-03-0.101D+00 0.309D+00 0.791D+00 Coeff: 0.885D-03-0.101D+00 0.309D+00 0.791D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=3.65D-05 DE=-3.29D-07 OVMax= 6.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 1.11D+00 1.07D+00 8.75D-01 E= -1479.00567637031 Delta-E= -0.000000098205 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00567637031 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 9.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.481D-01 0.458D-01 0.213D+00 0.786D+00 Coeff: 0.291D-02-0.481D-01 0.458D-01 0.213D+00 0.786D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=5.98D-06 DE=-9.82D-08 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 1.11D+00 1.10D+00 9.14D-01 8.41D-01 E= -1479.00567637321 Delta-E= -0.000000002901 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00567637321 IErMin= 6 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.125D-01-0.257D-02 0.319D-01 0.318D+00 0.664D+00 Coeff: 0.112D-02-0.125D-01-0.257D-02 0.319D-01 0.318D+00 0.664D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=3.81D-06 DE=-2.90D-09 OVMax= 5.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.26D-08 CP: 1.00D+00 1.11D+00 1.10D+00 9.24D-01 8.86D-01 CP: 8.77D-01 E= -1479.00567637351 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00567637351 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 3.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-04 0.318D-02-0.909D-02-0.234D-01-0.252D-03 0.260D+00 Coeff-Com: 0.769D+00 Coeff: -0.393D-04 0.318D-02-0.909D-02-0.234D-01-0.252D-03 0.260D+00 Coeff: 0.769D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.41D-06 DE=-2.98D-10 OVMax= 1.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.11D+00 1.10D+00 9.25D-01 9.01D-01 CP: 9.58D-01 8.67D-01 E= -1479.00567637367 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00567637367 IErMin= 8 ErrMin= 6.29D-08 ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 4.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-04 0.204D-02-0.376D-02-0.116D-01-0.168D-01 0.730D-01 Coeff-Com: 0.317D+00 0.640D+00 Coeff: -0.776D-04 0.204D-02-0.376D-02-0.116D-01-0.168D-01 0.730D-01 Coeff: 0.317D+00 0.640D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=1.53D-07 DE=-1.62D-10 OVMax= 4.63D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00567637 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473732755045D+03 PE=-7.584565237152D+03 EE= 2.579298138249D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 19:00:49 2018, MaxMem= 3087007744 cpu: 11523.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 19:00:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55518198D+02 Leave Link 801 at Sun Mar 4 19:00:50 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 19:00:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 19:00:50 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 19:00:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 19:00:51 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44775 LenP2D= 96794. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 19:01:13 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 19:01:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 19:06:00 2018, MaxMem= 3087007744 cpu: 3439.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.68557263D-01-1.50604383D-01 1.59702207D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011560 -0.000048003 -0.000134693 2 6 -0.000048143 0.000018915 -0.000035099 3 6 -0.000252558 0.000297802 0.000013554 4 6 0.000092251 -0.000235034 -0.000117175 5 6 -0.000289907 0.000310039 -0.000019854 6 6 0.000076177 -0.000225230 -0.000092997 7 6 -0.000108840 0.000061254 -0.000066535 8 8 0.000005438 -0.000005252 -0.000076251 9 14 0.000006123 0.000037211 0.000001338 10 1 0.000001652 -0.000002117 -0.000003955 11 6 -0.000004112 -0.000044336 0.000004217 12 6 0.000027030 -0.000072595 0.000005061 13 6 0.000052284 0.000000933 0.000028528 14 6 0.000019899 0.000031262 0.000009646 15 6 0.000098538 -0.000063606 0.000059443 16 6 0.000040094 0.000014301 0.000024436 17 6 0.000112982 -0.000079427 0.000077815 18 6 0.000084912 -0.000041208 0.000055077 19 1 0.000000808 0.000003655 -0.000000470 20 1 -0.000002613 -0.000007757 0.000003358 21 1 0.000001220 0.000000487 0.000000561 22 1 0.000002671 -0.000007001 0.000002471 23 1 0.000002878 -0.000002770 0.000002886 24 1 0.000003967 -0.000002781 -0.000000378 25 1 0.000004279 -0.000000509 0.000007107 26 6 -0.000004030 -0.000089369 0.000068283 27 6 -0.000014041 -0.000089029 0.000079571 28 1 -0.000001620 0.000004707 -0.000000867 29 1 0.000020562 0.000056297 -0.000023917 30 1 0.000030264 -0.000012029 0.000001613 31 1 -0.000001525 -0.000005785 0.000003534 32 1 0.000001116 -0.000004147 0.000000643 33 1 -0.000002647 -0.000002723 0.000005852 34 1 -0.000000566 0.000000306 -0.000001499 35 1 0.000001138 -0.000001586 -0.000000350 36 1 0.000036493 0.000061921 0.000037286 37 1 0.000022088 -0.000012387 -0.000009912 38 1 -0.000000989 -0.000005532 0.000005360 39 8 -0.000442682 0.000551044 -0.000009046 40 1 0.000454367 -0.000457949 0.000076188 41 8 -0.000028498 0.000045484 0.000004243 42 1 -0.000008023 0.000022547 0.000014927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551044 RMS 0.000111377 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 19:06:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 300 Point Number: 236 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437372 -0.282605 -1.234396 2 6 1.579206 -0.409133 0.598402 3 6 2.696103 0.072124 1.283298 4 6 0.574599 -1.031539 1.344124 5 6 2.801734 -0.051999 2.661703 6 6 0.684051 -1.164851 2.720581 7 6 1.796182 -0.672369 3.386422 8 8 -0.335271 -0.527575 -1.195798 9 14 -1.662847 0.367503 -1.319163 10 1 1.126370 0.994435 -1.730236 11 6 1.524924 -1.930893 -2.082013 12 6 3.259396 -0.026401 -1.674231 13 6 -2.341356 0.951824 0.310403 14 6 -3.492390 0.399331 0.876469 15 6 -1.673002 1.953166 1.021707 16 6 -3.961268 0.832347 2.110374 17 6 -2.135681 2.389345 2.254719 18 6 -3.283211 1.827900 2.800083 19 1 -4.028889 -0.373996 0.339396 20 1 -0.774138 2.398764 0.606591 21 1 -4.857197 0.395046 2.533466 22 1 -1.602980 3.164657 2.791086 23 1 -3.647796 2.167190 3.761729 24 1 3.220885 0.312340 -2.718054 25 1 3.774613 0.760518 -1.126338 26 6 2.968334 -2.303702 -2.423152 27 6 3.912378 -1.393967 -1.622706 28 1 1.877867 -0.769943 4.461509 29 1 3.502855 0.555297 0.755243 30 1 -0.303582 -1.409909 0.843708 31 1 3.159559 -3.358799 -2.226964 32 1 3.147029 -2.135674 -3.487328 33 1 3.982781 -1.741120 -0.587198 34 1 1.057949 -2.625194 -1.382319 35 1 0.870982 -1.888934 -2.951294 36 1 3.675898 0.339682 3.165599 37 1 -0.111252 -1.649987 3.271946 38 1 4.919714 -1.412368 -2.041231 39 8 -1.248583 1.667141 -2.242895 40 1 -1.915862 2.346955 -2.365872 41 8 -2.883738 -0.497907 -1.992587 42 1 -2.648392 -1.115199 -2.688702 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11022 NET REACTION COORDINATE UP TO THIS POINT = 26.25487 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. Point Number237 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 19:06:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437451 -0.283022 -1.235426 2 6 0 1.578424 -0.408637 0.597381 3 6 0 2.692160 0.078589 1.283213 4 6 0 0.576283 -1.036160 1.342074 5 6 0 2.797257 -0.045108 2.661708 6 6 0 0.685317 -1.169198 2.718580 7 6 0 1.794365 -0.671025 3.385410 8 8 0 -0.335303 -0.527547 -1.196994 9 14 0 -1.662715 0.367934 -1.319036 10 1 0 1.126960 0.993678 -1.732422 11 6 0 1.524815 -1.931803 -2.081963 12 6 0 3.259929 -0.027812 -1.674118 13 6 0 -2.340405 0.951554 0.311057 14 6 0 -3.491948 0.399797 0.876758 15 6 0 -1.671188 1.951925 1.022894 16 6 0 -3.960491 0.832550 2.110876 17 6 0 -2.133514 2.387823 2.256136 18 6 0 -3.281564 1.827102 2.801155 19 1 0 -4.029093 -0.372768 0.339243 20 1 0 -0.772088 2.397088 0.607898 21 1 0 -4.856828 0.395806 2.533683 22 1 0 -1.600267 3.162471 2.792874 23 1 0 -3.645950 2.166233 3.762932 24 1 0 3.222557 0.310519 -2.718114 25 1 0 3.775319 0.758869 -1.126070 26 6 0 2.968284 -2.305406 -2.421944 27 6 0 3.912111 -1.395703 -1.621244 28 1 0 1.875698 -0.768298 4.460556 29 1 0 3.496638 0.566648 0.755809 30 1 0 -0.299728 -1.418421 0.840849 31 1 0 3.158903 -3.360502 -2.225222 32 1 0 3.147784 -2.137861 -3.486064 33 1 0 3.981481 -1.742151 -0.585421 34 1 0 1.057153 -2.625512 -1.382145 35 1 0 0.871382 -1.890095 -2.951641 36 1 0 3.668883 0.351662 3.166573 37 1 0 -0.107952 -1.658238 3.269315 38 1 0 4.919789 -1.414828 -2.038907 39 8 0 -1.248382 1.668426 -2.241559 40 1 0 -1.915447 2.346685 -2.366822 41 8 0 -2.884139 -0.496754 -1.992478 42 1 0 -2.649280 -1.113398 -2.689280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842508 0.000000 3 C 2.837005 1.395766 0.000000 4 C 2.819988 1.397369 2.392293 0.000000 5 C 4.134408 2.424696 1.388018 2.767010 0.000000 6 C 4.121308 2.423959 2.764900 1.387212 2.393136 7 C 4.650814 2.808662 2.405658 2.406714 1.386113 8 O 1.789952 2.626076 3.960348 2.745276 4.993521 9 Si 3.168874 3.844568 5.081373 3.750479 5.992351 10 H 1.404768 2.756500 3.518706 3.725052 4.814285 11 C 1.855461 3.082498 4.090083 3.664139 5.261287 12 C 1.891827 2.851700 3.013218 4.161266 4.360476 13 C 4.264737 4.158043 5.199410 3.677101 5.737112 14 C 5.406158 5.142013 6.205770 4.339239 6.552716 15 C 4.445069 4.038973 4.755625 3.752553 5.161478 16 C 6.448257 5.874589 6.746203 4.966433 6.836728 17 C 5.663586 4.934586 5.437488 4.461184 5.513269 18 C 6.558637 5.785727 6.406780 5.020973 6.362128 19 H 5.689530 5.613571 6.802210 4.759753 7.218051 20 H 3.932289 3.660207 4.222855 3.760892 4.787763 21 H 7.367832 6.768225 7.658429 5.743619 7.667843 22 H 6.109530 5.260902 5.496758 4.946787 5.444629 23 H 7.538130 6.629084 7.118912 5.826073 6.900553 24 H 2.395257 3.769995 4.042984 5.030053 5.408311 25 H 2.561859 3.026500 2.727757 4.421277 3.993776 26 C 2.800234 3.826978 4.414506 4.636861 5.566122 27 C 2.740595 3.367891 3.478173 4.476413 4.627168 28 H 5.733390 3.891252 3.388117 3.388976 2.146655 29 H 2.987843 2.157736 1.078676 3.382480 2.120337 30 H 2.935617 2.146251 3.374628 1.079233 3.846144 31 H 3.662509 4.379327 4.935008 4.979768 5.916477 32 H 3.380981 4.704001 5.278848 5.580078 6.503658 33 H 3.003939 2.991982 2.910194 3.976057 3.850479 34 H 2.377691 3.017413 4.133949 3.190398 5.102861 35 H 2.418370 3.910267 5.012478 4.387741 6.214713 36 H 4.975912 3.398355 2.139065 3.849548 1.082611 37 H 4.957034 3.397734 3.847310 2.137620 3.378108 38 H 3.748766 4.373460 4.269555 5.517288 5.336390 39 O 3.469027 4.512716 5.520821 4.846298 6.583723 40 H 4.408780 5.346535 6.300560 5.604308 7.294954 41 O 4.392602 5.160388 6.492787 4.835774 7.358239 42 H 4.416400 5.401140 6.762582 5.163529 7.709674 6 7 8 9 10 6 C 0.000000 7 C 1.386660 0.000000 8 O 4.096962 5.055146 0.000000 9 Si 4.917151 5.929811 1.605865 0.000000 10 H 4.968350 5.422995 2.176930 2.888725 0.000000 11 C 4.932701 5.617330 2.493019 4.003897 2.973030 12 C 5.217967 5.306640 3.661021 4.951274 2.365671 13 C 4.410074 5.401919 2.912455 1.859323 4.024948 14 C 4.827380 5.948538 3.889065 2.858081 5.338056 15 C 4.262614 4.946859 3.586123 2.827320 4.042233 16 C 5.095079 6.083054 5.092530 4.154509 6.378015 17 C 4.562024 5.104904 4.863852 4.133214 5.336940 18 C 4.971999 5.687447 5.496365 4.661097 6.378323 19 H 5.340526 6.578812 4.003507 2.982998 5.722225 20 H 4.392881 4.869761 3.464377 2.936624 3.324612 21 H 5.761840 6.789841 5.934200 5.004656 7.373116 22 H 4.898242 5.154641 5.579913 4.972037 5.711370 23 H 5.565577 6.147324 6.543524 5.743997 7.372549 24 H 6.179384 6.344775 3.959107 5.081987 2.414502 25 H 5.295931 5.130520 4.307796 5.455481 2.727013 26 C 5.738283 6.146109 3.946513 5.459789 3.840556 27 C 5.412724 5.484213 4.355940 5.854949 3.671317 28 H 2.147605 1.082596 6.079009 6.871322 6.482140 29 H 3.843066 3.368140 4.437846 5.564476 3.462517 30 H 2.135017 3.379144 2.224349 3.116714 3.804654 31 H 5.946563 6.369807 4.614364 6.162012 4.830168 32 H 6.745343 7.155453 4.468203 5.840882 4.118922 33 H 4.702063 4.658142 4.525914 6.070221 4.116875 34 H 4.367500 5.205102 2.524811 4.045044 3.636771 35 H 5.718892 6.518915 2.528124 3.766396 3.141331 36 H 3.378665 2.146531 5.987255 6.967559 5.556411 37 H 1.082471 2.146364 4.612815 5.251250 5.794398 38 H 6.373756 6.304343 5.395561 6.857537 4.503375 39 O 6.032767 6.811323 2.597523 1.647422 2.521260 40 H 6.707214 7.480472 3.482322 2.253261 3.389592 41 O 5.948720 7.130249 2.670264 1.641063 4.286950 42 H 6.353550 7.539465 2.815071 2.246157 4.428920 11 12 13 14 15 11 C 0.000000 12 C 2.608092 0.000000 13 C 5.383328 6.021945 0.000000 14 C 6.273620 7.230330 1.396605 0.000000 15 C 5.910831 5.958956 1.398322 2.397003 0.000000 16 C 7.437078 8.197614 2.424498 1.389192 2.770851 17 C 7.131735 7.097282 2.426727 2.774936 1.387313 18 C 7.815081 8.140019 2.802312 2.405154 2.402311 19 H 6.256095 7.569839 2.146228 1.083654 3.381020 20 H 5.590207 5.229235 2.153439 3.385129 1.085713 21 H 8.212632 9.152420 3.403132 2.146698 3.853867 22 H 7.712445 7.331673 3.405198 3.857762 2.145526 23 H 8.814392 9.059057 3.885271 3.387331 3.384290 24 H 2.883578 1.098085 6.366581 7.616801 6.374802 25 H 3.635687 1.088508 6.285263 7.546750 5.975439 26 C 1.529303 2.414899 6.801416 7.741715 7.177498 27 C 2.489749 1.516333 6.952508 8.017726 7.026473 28 H 6.654428 6.332348 6.160499 6.558938 5.638930 29 H 4.264188 2.512759 5.866602 6.991624 5.356935 30 H 3.483583 4.574933 3.172038 3.673892 3.643252 31 H 2.175304 3.379459 7.434307 8.245966 7.880477 32 H 2.155919 2.783528 7.354103 8.340262 7.763990 33 H 2.882848 2.155192 6.930076 7.910629 6.941581 34 H 1.090727 3.418408 5.215911 5.911807 5.846451 35 H 1.088602 3.287145 5.388483 6.240104 6.084630 36 H 6.112149 4.872733 6.680223 7.518183 5.972651 37 H 5.601513 6.199874 4.532786 4.627231 4.530275 38 H 3.434380 2.193632 7.989525 9.085775 8.009410 39 O 4.547278 4.850163 2.867450 4.045604 3.303906 40 H 5.497454 5.736078 3.049265 4.098359 3.421356 41 O 4.637483 6.170157 2.774801 3.066880 4.069367 42 H 4.296707 6.093259 3.655332 3.964401 4.912546 16 17 18 19 20 16 C 0.000000 17 C 2.403710 0.000000 18 C 1.388007 1.389054 0.000000 19 H 2.143871 3.858570 3.385151 0.000000 20 H 3.856506 2.137815 3.381232 4.283966 0.000000 21 H 1.083019 3.385499 2.145136 2.468080 4.939522 22 H 3.385900 1.082830 2.147100 4.941399 2.458824 23 H 2.146378 2.146392 1.082960 4.279600 4.273946 24 H 8.671092 7.599069 8.664060 7.899414 5.601189 25 H 8.386060 7.000508 8.146399 8.021010 5.135106 26 C 8.854442 8.362964 9.133399 7.766758 6.729322 27 C 8.992870 8.117803 9.038421 8.243339 6.426201 28 H 6.491903 5.558268 6.007250 7.211673 5.645653 29 H 7.583910 6.104610 7.191398 7.595569 4.646978 30 H 4.481186 4.455705 4.823647 3.905531 3.851688 31 H 9.331088 9.007523 9.677567 8.195750 7.525231 32 H 9.522429 9.019245 9.827846 8.322024 7.258903 33 H 8.773484 7.907230 8.772701 8.179212 6.415117 34 H 7.023969 6.967852 7.493346 5.823052 5.703762 35 H 7.509253 7.379087 8.009943 6.094822 5.809583 36 H 7.717065 6.216322 7.114714 8.232705 5.518406 37 H 4.731602 4.636813 4.736938 5.060939 4.895904 38 H 10.056381 9.091569 10.059747 9.317939 7.343960 39 O 5.195952 4.640070 5.439483 4.308058 2.979465 40 H 5.150203 4.628281 5.370683 4.380150 3.187283 41 O 4.445571 5.189889 5.342020 2.600618 4.426854 42 H 5.342984 6.081258 6.260287 3.409452 5.169018 21 22 23 24 25 21 H 0.000000 22 H 4.280983 0.000000 23 H 2.472184 2.473524 0.000000 24 H 9.636655 7.859024 9.624137 0.000000 25 H 9.382941 7.073355 8.997680 1.743894 0.000000 26 C 9.648169 8.829704 10.099323 2.644888 3.423504 27 C 9.867483 8.405219 9.939871 2.142382 2.214970 28 H 7.098935 5.505855 6.291800 7.383168 6.095177 29 H 8.542273 6.071768 7.913155 3.494118 1.912088 30 H 5.188861 5.146492 5.708373 5.297352 5.021491 31 H 10.050322 9.506848 10.616440 3.704508 4.307821 32 H 10.331052 9.490130 10.827187 2.567080 3.788722 33 H 9.613292 8.162359 9.610481 3.055780 2.567081 34 H 7.709555 7.615341 8.458831 3.885108 4.348337 35 H 8.253879 8.039710 9.052380 3.228817 4.333886 36 H 8.549284 5.983664 7.560099 5.901731 4.313227 37 H 5.226096 5.068850 5.233323 7.128646 6.343627 38 H 10.943913 9.317130 10.947932 2.513710 2.620696 39 O 6.119100 5.263223 6.484601 4.696841 5.225818 40 H 6.039255 5.233289 6.371898 5.537912 6.037006 41 O 5.017400 6.159372 6.387222 6.202417 6.831957 42 H 5.867734 7.031181 7.306187 6.042089 6.872007 26 27 28 29 30 26 C 0.000000 27 C 1.536063 0.000000 28 H 7.136193 6.444292 0.000000 29 H 4.315781 3.110277 4.258483 0.000000 30 H 4.702389 4.878730 4.272869 4.284872 0.000000 31 H 1.090074 2.189188 7.284625 4.941975 5.013441 32 H 1.092082 2.147684 8.163496 5.042772 5.578988 33 H 2.171783 1.094425 5.553791 2.713766 4.524134 34 H 2.199106 3.117753 6.185176 4.551024 2.870522 35 H 2.202285 3.355654 7.563580 5.164566 3.997119 36 H 6.227549 5.102512 2.478753 2.426452 4.928697 37 H 6.501729 6.336198 2.479095 4.925535 2.447802 38 H 2.179041 1.090973 7.206074 3.709723 5.961239 39 O 5.796908 6.033603 7.785617 5.719558 4.464282 40 H 6.745058 6.965759 8.407674 6.496924 5.203435 41 O 6.140563 6.865489 8.023180 7.028387 3.944160 42 H 5.748858 6.653740 8.468451 7.243169 4.251499 31 32 33 34 35 31 H 0.000000 32 H 1.756330 0.000000 33 H 2.446352 3.043906 0.000000 34 H 2.380828 3.005830 3.157022 0.000000 35 H 2.814699 2.351383 3.910703 1.743177 0.000000 36 H 6.565949 7.122277 4.308042 6.031213 7.091123 37 H 6.615133 7.514319 5.620453 4.891745 6.301837 38 H 2.630794 2.399383 1.760734 4.100859 4.177147 39 O 6.686893 5.946670 6.459588 4.948937 4.202462 40 H 7.638132 6.855666 7.393627 5.876111 5.104776 41 O 6.691306 6.427140 7.118114 4.520829 4.118899 42 H 6.244983 5.940567 6.984879 4.211026 3.614852 36 37 38 39 40 36 H 0.000000 37 H 4.279572 0.000000 38 H 5.637577 7.315371 0.000000 39 O 7.427062 6.537354 6.898830 0.000000 40 H 8.110691 7.146502 7.808775 0.959532 0.000000 41 O 8.383180 6.061578 7.857882 2.725023 3.027152 42 H 8.738226 6.500773 7.602937 3.146667 3.551713 41 42 41 O 0.000000 42 H 0.959656 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3807882 0.2137413 0.1579709 Leave Link 202 at Sun Mar 4 19:06:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.6433370811 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032468920 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.6400901891 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-09 GePol: Maximum weight of points = 0.20657 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.88% GePol: Cavity surface area = 389.946 Ang**2 GePol: Cavity volume = 490.165 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152708304 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.6248193587 Hartrees. Leave Link 301 at Sun Mar 4 19:06:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44775 LenP2D= 96800. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.30D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 19:06:04 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 19:06:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 -0.000034 0.000023 Rot= 1.000000 0.000017 -0.000014 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46284379882 Leave Link 401 at Sun Mar 4 19:06:13 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2096 1568. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 9.52D-15 for 1807 1806. E= -1479.00564881935 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00564881935 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=6.83D-04 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 E= -1479.00569877633 Delta-E= -0.000049956983 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00569877633 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.110D+01 Coeff: -0.101D+00 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.13D-04 DE=-5.00D-05 OVMax= 4.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.08D+00 E= -1479.00570197128 Delta-E= -0.000003194942 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00570197128 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.295D+00 0.749D+00 Coeff: -0.443D-01 0.295D+00 0.749D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=7.73D-05 DE=-3.19D-06 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.00D-07 CP: 1.00D+00 1.10D+00 9.43D-01 E= -1479.00570220092 Delta-E= -0.000000229645 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00570220092 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-03-0.107D+00 0.392D+00 0.714D+00 Coeff: 0.985D-03-0.107D+00 0.392D+00 0.714D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=3.40D-05 DE=-2.30D-07 OVMax= 5.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.10D+00 1.08D+00 8.28D-01 E= -1479.00570230208 Delta-E= -0.000000101154 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00570230208 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.558D-01 0.905D-01 0.243D+00 0.719D+00 Coeff: 0.288D-02-0.558D-01 0.905D-01 0.243D+00 0.719D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=7.43D-06 DE=-1.01D-07 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 1.00D+00 1.10D+00 1.10D+00 8.66D-01 8.20D-01 E= -1479.00570230555 Delta-E= -0.000000003471 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00570230555 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 3.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.171D-01 0.697D-02 0.503D-01 0.346D+00 0.613D+00 Coeff: 0.130D-02-0.171D-01 0.697D-02 0.503D-01 0.346D+00 0.613D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=1.65D-06 DE=-3.47D-09 OVMax= 7.55D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.30D-08 CP: 1.00D+00 1.10D+00 1.11D+00 8.63D-01 8.59D-01 CP: 8.44D-01 E= -1479.00570230625 Delta-E= -0.000000000699 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00570230625 IErMin= 7 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04 0.239D-02-0.118D-01-0.190D-01 0.233D-01 0.232D+00 Coeff-Com: 0.773D+00 Coeff: 0.505D-04 0.239D-02-0.118D-01-0.190D-01 0.233D-01 0.232D+00 Coeff: 0.773D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=6.48D-07 DE=-6.99D-10 OVMax= 2.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.10D+00 1.11D+00 8.70D-01 8.80D-01 CP: 9.23D-01 8.25D-01 E= -1479.00570230628 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00570230628 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-04 0.238D-02-0.603D-02-0.125D-01-0.133D-01 0.614D-01 Coeff-Com: 0.349D+00 0.620D+00 Coeff: -0.697D-04 0.238D-02-0.603D-02-0.125D-01-0.133D-01 0.614D-01 Coeff: 0.349D+00 0.620D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=3.13D-07 DE=-3.73D-11 OVMax= 5.79D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00570231 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473734024133D+03 PE=-7.584760070704D+03 EE= 2.579395524905D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 19:22:18 2018, MaxMem= 3087007744 cpu: 11514.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 19:22:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55524989D+02 Leave Link 801 at Sun Mar 4 19:22:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 19:22:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 19:22:19 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 19:22:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 19:22:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44775 LenP2D= 96800. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 19:22:41 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 19:22:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 19:27:27 2018, MaxMem= 3087007744 cpu: 3431.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.68797388D-01-1.51639180D-01 1.57311097D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016530 -0.000051885 -0.000125194 2 6 -0.000003738 0.000046152 -0.000024177 3 6 -0.000194412 0.000348943 -0.000039128 4 6 0.000120458 -0.000214821 -0.000095351 5 6 -0.000194995 0.000374159 0.000052223 6 6 0.000117714 -0.000191418 -0.000090592 7 6 -0.000085015 0.000074846 -0.000072803 8 8 -0.000007180 0.000010633 -0.000075861 9 14 0.000029054 0.000064791 0.000022044 10 1 0.000002373 -0.000001558 -0.000008379 11 6 -0.000006333 -0.000040863 0.000001016 12 6 0.000026423 -0.000068999 0.000008395 13 6 0.000040526 -0.000018840 0.000036162 14 6 0.000021746 0.000022090 0.000018240 15 6 0.000081984 -0.000062569 0.000065333 16 6 0.000036307 0.000009446 0.000027836 17 6 0.000100942 -0.000079812 0.000069849 18 6 0.000079761 -0.000039820 0.000055853 19 1 -0.000001787 0.000002440 -0.000000870 20 1 0.000014535 -0.000001253 0.000003334 21 1 0.000000778 0.000002670 0.000001133 22 1 0.000015674 0.000000079 0.000011623 23 1 0.000007045 -0.000002581 0.000005416 24 1 0.000005801 -0.000006730 -0.000002055 25 1 0.000003123 -0.000005425 0.000007275 26 6 -0.000004104 -0.000078973 0.000060251 27 6 -0.000015531 -0.000085788 0.000073147 28 1 -0.000011741 0.000002560 -0.000004172 29 1 -0.000073010 -0.000004839 0.000019730 30 1 0.000000802 -0.000041600 -0.000020381 31 1 -0.000001465 -0.000011714 0.000006992 32 1 0.000003187 -0.000006612 -0.000000791 33 1 -0.000004341 -0.000005185 0.000005295 34 1 -0.000002722 -0.000001011 0.000000039 35 1 0.000001220 -0.000004335 -0.000001645 36 1 -0.000103515 -0.000018679 -0.000042833 37 1 -0.000001029 -0.000041644 0.000003572 38 1 0.000001138 -0.000009174 0.000007720 39 8 0.000228357 -0.000189282 0.000060716 40 1 -0.000221447 0.000230938 -0.000020760 41 8 -0.000024545 0.000101156 0.000014958 42 1 0.000001432 -0.000005496 -0.000013160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374159 RMS 0.000081425 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 19:27:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 300 Point Number: 237 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437451 -0.283022 -1.235426 2 6 1.578424 -0.408637 0.597381 3 6 2.692160 0.078589 1.283213 4 6 0.576283 -1.036160 1.342074 5 6 2.797257 -0.045108 2.661708 6 6 0.685317 -1.169198 2.718580 7 6 1.794365 -0.671025 3.385410 8 8 -0.335303 -0.527547 -1.196994 9 14 -1.662715 0.367934 -1.319036 10 1 1.126960 0.993678 -1.732422 11 6 1.524815 -1.931803 -2.081963 12 6 3.259929 -0.027812 -1.674118 13 6 -2.340405 0.951554 0.311057 14 6 -3.491948 0.399797 0.876758 15 6 -1.671188 1.951925 1.022894 16 6 -3.960491 0.832550 2.110876 17 6 -2.133514 2.387823 2.256136 18 6 -3.281564 1.827102 2.801155 19 1 -4.029093 -0.372768 0.339243 20 1 -0.772088 2.397088 0.607898 21 1 -4.856828 0.395806 2.533683 22 1 -1.600267 3.162471 2.792874 23 1 -3.645950 2.166233 3.762932 24 1 3.222557 0.310519 -2.718114 25 1 3.775319 0.758869 -1.126070 26 6 2.968284 -2.305406 -2.421944 27 6 3.912111 -1.395703 -1.621244 28 1 1.875698 -0.768298 4.460556 29 1 3.496638 0.566648 0.755809 30 1 -0.299728 -1.418421 0.840849 31 1 3.158903 -3.360502 -2.225222 32 1 3.147784 -2.137861 -3.486064 33 1 3.981481 -1.742151 -0.585421 34 1 1.057153 -2.625512 -1.382145 35 1 0.871382 -1.890095 -2.951641 36 1 3.668883 0.351662 3.166573 37 1 -0.107952 -1.658238 3.269315 38 1 4.919789 -1.414828 -2.038907 39 8 -1.248382 1.668426 -2.241559 40 1 -1.915447 2.346685 -2.366822 41 8 -2.884139 -0.496754 -1.992478 42 1 -2.649280 -1.113398 -2.689280 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11087 NET REACTION COORDINATE UP TO THIS POINT = 26.36574 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. Point Number238 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 19:27:28 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437557 -0.283388 -1.236439 2 6 0 1.577583 -0.407839 0.596415 3 6 0 2.688085 0.085142 1.283138 4 6 0 0.578004 -1.040790 1.340040 5 6 0 2.792657 -0.038264 2.661709 6 6 0 0.686614 -1.173539 2.716596 7 6 0 1.792489 -0.669569 3.384426 8 8 0 -0.335304 -0.527474 -1.198152 9 14 0 -1.662506 0.368423 -1.318913 10 1 0 1.127602 0.992903 -1.734817 11 6 0 1.524701 -1.932634 -2.081954 12 6 0 3.260528 -0.029229 -1.673905 13 6 0 -2.339454 0.951354 0.311756 14 6 0 -3.491511 0.400287 0.877103 15 6 0 -1.669350 1.950690 1.024232 16 6 0 -3.959708 0.832742 2.111457 17 6 0 -2.131312 2.386270 2.257725 18 6 0 -3.279900 1.826272 2.802358 19 1 0 -4.029340 -0.371477 0.339105 20 1 0 -0.769809 2.395329 0.609555 21 1 0 -4.856467 0.396565 2.533966 22 1 0 -1.597314 3.160099 2.794972 23 1 0 -3.644001 2.165169 3.764327 24 1 0 3.224384 0.308719 -2.718068 25 1 0 3.776104 0.757121 -1.125594 26 6 0 2.968223 -2.307074 -2.420786 27 6 0 3.911832 -1.397488 -1.619749 28 1 0 1.873469 -0.766903 4.459586 29 1 0 3.490334 0.576932 0.756231 30 1 0 -0.295635 -1.427773 0.837836 31 1 0 3.158181 -3.362193 -2.223482 32 1 0 3.148585 -2.140050 -3.484856 33 1 0 3.980050 -1.743351 -0.583641 34 1 0 1.056335 -2.625775 -1.382037 35 1 0 0.871774 -1.891158 -2.952026 36 1 0 3.661919 0.361897 3.167178 37 1 0 -0.104448 -1.667314 3.266610 38 1 0 4.919905 -1.417407 -2.036445 39 8 0 -1.248339 1.669122 -2.241252 40 1 0 -1.915074 2.348985 -2.363338 41 8 0 -2.884512 -0.495498 -1.992303 42 1 0 -2.650184 -1.111561 -2.689801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842403 0.000000 3 C 2.836883 1.395648 0.000000 4 C 2.819704 1.397413 2.392363 0.000000 5 C 4.134240 2.424547 1.388028 2.767048 0.000000 6 C 4.121016 2.423900 2.764952 1.387201 2.393172 7 C 4.650538 2.808504 2.405637 2.406718 1.386074 8 O 1.789995 2.625628 3.958912 2.745914 4.992193 9 Si 3.168920 3.843077 5.077260 3.751773 5.988257 10 H 1.404768 2.756665 3.516702 3.727293 4.813019 11 C 1.855398 3.082443 4.092521 3.660828 5.262954 12 C 1.891876 2.851316 3.014113 4.159694 4.360795 13 C 4.264658 4.155912 5.193270 3.679343 5.730635 14 C 5.406495 5.140775 6.200935 4.341885 6.547359 15 C 4.444616 4.035871 4.747056 3.754902 5.152356 16 C 6.448614 5.873328 6.740784 4.969510 6.830509 17 C 5.663310 4.931824 5.428775 4.463998 5.503366 18 C 6.558731 5.783820 6.399720 5.024126 6.353914 19 H 5.690084 5.612941 6.798786 4.762086 7.214232 20 H 3.931372 3.656250 4.212803 3.762595 4.777538 21 H 7.368380 6.767434 7.653876 5.746731 7.662538 22 H 6.109036 5.257737 5.486862 4.949374 5.433151 23 H 7.538258 6.627290 7.111830 5.829294 6.892130 24 H 2.395531 3.769776 4.043174 5.029189 5.408215 25 H 2.561981 3.025879 2.727147 4.420371 3.992927 26 C 2.800164 3.826810 4.418170 4.632541 5.568669 27 C 2.740471 3.367419 3.481738 4.472359 4.629355 28 H 5.733106 3.891088 3.388126 3.388925 2.146668 29 H 2.987437 2.157298 1.078468 3.382237 2.120393 30 H 2.935335 2.146508 3.374877 1.079449 3.846400 31 H 3.662490 4.379305 4.939786 4.974425 5.920067 32 H 3.380856 4.703762 5.281791 5.576368 6.505725 33 H 3.003649 2.991316 2.915034 3.970901 3.853507 34 H 2.377668 3.017484 4.137008 3.186013 5.105086 35 H 2.418321 3.910222 5.014117 4.385346 6.215869 36 H 4.975542 3.397907 2.138820 3.849220 1.082241 37 H 4.956862 3.397860 3.847532 2.137744 3.378302 38 H 3.748700 4.372905 4.272974 5.513130 5.338527 39 O 3.469292 4.511314 5.515955 4.848176 6.579046 40 H 4.409017 5.344049 6.293715 5.605446 7.287852 41 O 4.392790 5.159402 6.489954 4.836411 7.355211 42 H 4.416759 5.400783 6.761173 5.163896 7.708122 6 7 8 9 10 6 C 0.000000 7 C 1.386701 0.000000 8 O 4.097191 5.054475 0.000000 9 Si 4.917454 5.927547 1.605827 0.000000 10 H 4.970213 5.423332 2.177074 2.889231 0.000000 11 C 4.929979 5.616792 2.493030 4.004421 2.972703 12 C 5.216414 5.305835 3.661229 4.951809 2.365974 13 C 4.410841 5.398300 2.912622 1.859340 4.026247 14 C 4.828809 5.945748 3.889610 2.858104 5.339431 15 C 4.263270 4.941720 3.586079 2.827357 4.043841 16 C 5.097025 6.079898 5.093132 4.154535 6.379671 17 C 4.563278 5.099394 4.864014 4.133258 5.338762 18 C 4.973878 5.683059 5.496803 4.661133 6.380167 19 H 5.341909 6.576969 4.004172 2.983015 5.723350 20 H 4.392904 4.864039 3.464011 2.936706 3.326116 21 H 5.764055 6.787381 5.934936 5.004683 7.374768 22 H 4.899274 5.148260 5.579955 4.972097 5.713221 23 H 5.567670 6.142922 6.544005 5.744036 7.374483 24 H 6.178425 6.344116 3.959892 5.083591 2.414826 25 H 5.294791 5.129371 4.308031 5.455909 2.727876 26 C 5.734399 6.145263 3.946531 5.460409 3.840350 27 C 5.408888 5.482996 4.355782 5.855100 3.671396 28 H 2.147555 1.082590 6.078323 6.868999 6.482581 29 H 3.842919 3.368064 4.435633 5.558909 3.458447 30 H 2.135225 3.379387 2.226513 3.121895 3.808389 31 H 5.941651 6.368984 4.614257 6.162367 4.830000 32 H 6.741918 7.154603 4.468434 5.842118 4.118544 33 H 4.697123 4.656606 4.525292 6.069486 4.116886 34 H 4.363997 5.204597 2.524548 4.044911 3.636532 35 H 5.716865 6.518483 2.528389 3.767671 3.140837 36 H 3.378317 2.146133 5.985389 6.962367 5.554321 37 H 1.082640 2.146566 4.613744 5.253456 5.797325 38 H 6.369586 6.302843 5.395548 6.858001 4.503569 39 O 6.033658 6.809139 2.597446 1.647441 2.521675 40 H 6.706913 7.476261 3.482434 2.253273 3.389967 41 O 5.948648 7.128384 2.670235 1.641071 4.287038 42 H 6.353518 7.538497 2.815110 2.246151 4.428593 11 12 13 14 15 11 C 0.000000 12 C 2.608170 0.000000 13 C 5.383207 6.021975 0.000000 14 C 6.273828 7.230640 1.396613 0.000000 15 C 5.910208 5.958499 1.398333 2.397013 0.000000 16 C 7.437119 8.197790 2.424503 1.389192 2.770849 17 C 7.131071 7.096779 2.426747 2.774957 1.387315 18 C 7.814734 8.139841 2.802324 2.405166 2.402308 19 H 6.256685 7.570437 2.146240 1.083661 3.381037 20 H 5.589298 5.228411 2.153493 3.385179 1.085741 21 H 8.212867 9.152763 3.403141 2.146698 3.853870 22 H 7.711505 7.330846 3.405244 3.857819 2.145548 23 H 8.813993 9.058823 3.885285 3.387348 3.384283 24 H 2.883961 1.098086 6.367818 7.618194 6.375697 25 H 3.635688 1.088490 6.285201 7.546943 5.974891 26 C 1.529304 2.414923 6.801145 7.741708 7.176614 27 C 2.489661 1.516332 6.951715 8.017216 7.024993 28 H 6.653744 6.331493 6.156754 6.555878 5.633696 29 H 4.268130 2.515115 5.858684 6.985126 5.346155 30 H 3.477597 4.572862 3.180283 3.681979 3.651828 31 H 2.175299 3.379520 7.433579 8.245500 7.879049 32 H 2.155959 2.783459 7.354564 8.340916 7.763925 33 H 2.882622 2.155134 6.928153 7.909057 6.938798 34 H 1.090731 3.418436 5.214994 5.911316 5.844956 35 H 1.088604 3.287327 5.389261 6.241090 6.085043 36 H 6.114406 4.873415 6.672133 7.511157 5.961451 37 H 5.597469 6.197990 4.536942 4.632161 4.535100 38 H 3.434377 2.193629 7.988953 9.085411 8.008127 39 O 4.548382 4.851408 2.867677 4.045479 3.304530 40 H 5.499408 5.737427 3.047884 4.096710 3.419745 41 O 4.638378 6.170923 2.774736 3.066655 4.069391 42 H 4.298058 6.094260 3.655341 3.964381 4.912582 16 17 18 19 20 16 C 0.000000 17 C 2.403722 0.000000 18 C 1.388015 1.389057 0.000000 19 H 2.143880 3.858598 3.385170 0.000000 20 H 3.856532 2.137810 3.381237 4.284028 0.000000 21 H 1.083024 3.385514 2.145148 2.468085 4.939553 22 H 3.385954 1.082866 2.147147 4.941463 2.458797 23 H 2.146396 2.146385 1.082962 4.279627 4.273938 24 H 8.672375 7.599882 8.665090 7.900980 5.601838 25 H 8.386120 6.999895 8.146108 8.021473 5.134179 26 C 8.854146 8.361889 9.132624 7.767202 6.728183 27 C 8.992050 8.116108 9.037072 8.243301 6.424408 28 H 6.488338 5.552384 6.002348 7.209568 5.639979 29 H 7.576623 6.093529 7.182170 7.590716 4.634318 30 H 4.489707 4.464607 4.832597 3.912166 3.859153 31 H 9.330247 9.005818 9.676162 8.195833 7.523580 32 H 9.522817 9.018986 9.827828 8.323048 7.258628 33 H 8.771520 7.904168 8.770067 8.178253 6.411985 34 H 7.023284 6.966315 7.492183 5.823081 5.701992 35 H 7.510107 7.379460 8.010532 6.096056 5.809787 36 H 7.708789 6.203766 7.103966 8.227471 5.506041 37 H 4.737899 4.643013 4.743856 5.065003 4.899767 38 H 10.055634 9.089967 10.058443 9.318057 7.342419 39 O 5.195876 4.640553 5.439664 4.307697 2.980515 40 H 5.148136 4.626269 5.368463 4.378839 3.186201 41 O 4.445347 5.189859 5.341884 2.600284 4.427021 42 H 5.342962 6.081288 6.260289 3.409409 5.169124 21 22 23 24 25 21 H 0.000000 22 H 4.281041 0.000000 23 H 2.472210 2.473553 0.000000 24 H 9.638036 7.859564 9.625101 0.000000 25 H 9.383158 7.072394 8.997327 1.743971 0.000000 26 C 9.648057 8.828264 10.098421 2.645066 3.423374 27 C 9.866866 8.403098 9.938381 2.142436 2.214712 28 H 7.096035 5.498966 6.286725 7.382456 6.094005 29 H 8.535922 6.059157 7.903790 3.494771 1.911909 30 H 5.196754 5.154931 5.717092 5.296263 5.020745 31 H 10.049684 9.504730 10.614861 3.704672 4.307660 32 H 10.331578 9.489541 10.827041 2.567135 3.788601 33 H 9.611594 8.158789 9.607680 3.055782 2.566645 34 H 7.709140 7.613513 8.457622 3.885444 4.348206 35 H 8.254849 8.039875 9.052924 3.229392 4.334094 36 H 8.541958 5.968920 7.548831 5.901727 4.312439 37 H 5.232404 5.074939 5.240619 7.127567 6.342557 38 H 10.943336 9.315058 10.946429 2.513745 2.620401 39 O 6.118881 5.263872 6.484771 4.699287 5.226994 40 H 6.037162 5.231352 6.369558 5.540988 6.037843 41 O 5.017121 6.159405 6.387079 6.204201 6.832572 42 H 5.867697 7.031241 7.306190 6.043885 6.872838 26 27 28 29 30 26 C 0.000000 27 C 1.536036 0.000000 28 H 7.135134 6.442893 0.000000 29 H 4.322445 3.117896 4.258519 0.000000 30 H 4.695164 4.872723 4.273036 4.284749 0.000000 31 H 1.090086 2.189189 7.283502 4.950325 5.004247 32 H 1.092096 2.147690 8.162452 5.048327 5.572761 33 H 2.171792 1.094438 5.552051 2.723746 4.516821 34 H 2.199065 3.117541 6.184470 4.555642 2.861969 35 H 2.202340 3.355686 7.563025 5.167156 3.992572 36 H 6.231369 5.106130 2.478520 2.426591 4.928589 37 H 6.495928 6.330863 2.479130 4.925557 2.448035 38 H 2.179057 1.090983 7.204328 3.717540 5.955121 39 O 5.798428 6.034711 7.783389 5.712514 4.469809 40 H 6.747502 6.967196 8.403220 6.487706 5.209031 41 O 6.141654 6.866052 8.021155 7.024473 3.947291 42 H 5.750489 6.654835 8.467347 7.241002 4.253013 31 32 33 34 35 31 H 0.000000 32 H 1.756357 0.000000 33 H 2.446466 3.043971 0.000000 34 H 2.380777 3.005876 3.156615 0.000000 35 H 2.814671 2.351536 3.910560 1.743156 0.000000 36 H 6.571286 7.125504 4.312994 6.034120 7.092660 37 H 6.607456 7.509195 5.613674 4.886306 6.298775 38 H 2.630750 2.399517 1.760741 4.100680 4.177331 39 O 6.688188 5.948889 6.459776 4.949335 4.204245 40 H 7.640355 6.859291 7.393715 5.877113 5.108022 41 O 6.692198 6.428882 7.117842 4.521148 4.120512 42 H 6.246591 5.942695 6.985347 4.212051 3.616728 36 37 38 39 40 36 H 0.000000 37 H 4.279381 0.000000 38 H 5.641467 7.309513 0.000000 39 O 7.420956 6.540401 6.900423 0.000000 40 H 8.101726 7.148800 7.810858 0.960028 0.000000 41 O 8.379208 6.062844 7.858803 2.724815 3.027963 42 H 8.736013 6.501421 7.604384 3.146199 3.552794 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808119 0.2137963 0.1580363 Leave Link 202 at Sun Mar 4 19:27:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.7287174257 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032481141 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.7254693117 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.52D-11 GePol: Maximum weight of points = 0.20656 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.70% GePol: Cavity surface area = 389.934 Ang**2 GePol: Cavity volume = 490.153 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152729816 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.7101963301 Hartrees. Leave Link 301 at Sun Mar 4 19:27:29 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44780 LenP2D= 96804. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.31D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 19:27:32 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 19:27:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000048 0.000049 Rot= 1.000000 0.000008 -0.000014 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46289438066 Leave Link 401 at Sun Mar 4 19:27:40 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 3380 388. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-14 for 1810 1809. E= -1479.00567457940 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00567457940 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=7.10D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -1479.00572498289 Delta-E= -0.000050403493 Rises=F Damp=F DIIS: error= 5.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00572498289 IErMin= 2 ErrMin= 5.86D-05 ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.10D-04 DE=-5.04D-05 OVMax= 4.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.09D+00 E= -1479.00572824004 Delta-E= -0.000003257148 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00572824004 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.115D+00 0.912D+00 Coeff: -0.268D-01 0.115D+00 0.912D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=4.31D-05 DE=-3.26D-06 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.11D+00 1.01D+00 E= -1479.00572839174 Delta-E= -0.000000151701 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00572839174 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.111D+00 0.496D+00 0.613D+00 Coeff: 0.191D-02-0.111D+00 0.496D+00 0.613D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=2.13D-05 DE=-1.52D-07 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.11D+00 1.13D+00 7.23D-01 E= -1479.00572848889 Delta-E= -0.000000097148 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00572848889 IErMin= 5 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.536D-01 0.114D+00 0.231D+00 0.706D+00 Coeff: 0.291D-02-0.536D-01 0.114D+00 0.231D+00 0.706D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=4.99D-06 DE=-9.71D-08 OVMax= 2.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.27D-08 CP: 1.00D+00 1.10D+00 1.16D+00 7.54D-01 8.30D-01 E= -1479.00572849295 Delta-E= -0.000000004061 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00572849295 IErMin= 6 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 3.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.135D-01 0.498D-02 0.463D-01 0.304D+00 0.657D+00 Coeff: 0.110D-02-0.135D-01 0.498D-02 0.463D-01 0.304D+00 0.657D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.12D-06 DE=-4.06D-09 OVMax= 6.23D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 1.00D+00 1.10D+00 1.16D+00 7.56D-01 8.71D-01 CP: 9.26D-01 E= -1479.00572849326 Delta-E= -0.000000000305 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00572849326 IErMin= 7 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04 0.288D-02-0.162D-01-0.166D-01 0.219D-01 0.280D+00 Coeff-Com: 0.728D+00 Coeff: 0.169D-04 0.288D-02-0.162D-01-0.166D-01 0.219D-01 0.280D+00 Coeff: 0.728D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=6.37D-07 DE=-3.05D-10 OVMax= 1.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.38D-09 CP: 1.00D+00 1.10D+00 1.16D+00 7.63D-01 8.85D-01 CP: 1.00D+00 8.55D-01 E= -1479.00572849329 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00572849329 IErMin= 8 ErrMin= 5.98D-08 ErrMax= 5.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 4.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-04 0.246D-02-0.825D-02-0.115D-01-0.121D-01 0.814D-01 Coeff-Com: 0.336D+00 0.612D+00 Coeff: -0.770D-04 0.246D-02-0.825D-02-0.115D-01-0.121D-01 0.814D-01 Coeff: 0.336D+00 0.612D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=1.66D-07 DE=-3.23D-11 OVMax= 6.63D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00572849 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0036 KE= 1.473733342200D+03 PE=-7.584931841564D+03 EE= 2.579482574541D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Sun Mar 4 19:44:01 2018, MaxMem= 3087007744 cpu: 11678.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55514960D+02 Leave Link 801 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 19:44:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44780 LenP2D= 96804. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 19:44:25 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 19:44:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 19:49:12 2018, MaxMem= 3087007744 cpu: 3440.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.70146488D-01-1.52048694D-01 1.59523956D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011952 -0.000046833 -0.000129023 2 6 -0.000075018 -0.000001377 -0.000031676 3 6 -0.000276425 0.000259796 0.000021372 4 6 0.000053750 -0.000244781 -0.000147802 5 6 -0.000337714 0.000253358 -0.000051630 6 6 0.000031909 -0.000249589 -0.000057612 7 6 -0.000127865 0.000048810 -0.000072630 8 8 0.000002430 0.000001177 -0.000074533 9 14 0.000017901 0.000043440 0.000010054 10 1 0.000003583 -0.000006027 -0.000007025 11 6 -0.000004156 -0.000043137 0.000000678 12 6 0.000028539 -0.000073014 0.000007815 13 6 0.000047972 -0.000003169 0.000032466 14 6 0.000022042 0.000025470 0.000012286 15 6 0.000093285 -0.000058080 0.000058119 16 6 0.000040045 0.000012327 0.000029826 17 6 0.000110212 -0.000069791 0.000080636 18 6 0.000081447 -0.000040246 0.000055131 19 1 0.000002484 0.000006921 0.000001151 20 1 -0.000000706 -0.000009475 0.000006612 21 1 0.000004224 0.000003133 0.000000387 22 1 0.000000983 -0.000016117 0.000000446 23 1 0.000005602 -0.000004534 0.000003919 24 1 0.000006813 -0.000005964 0.000002051 25 1 0.000005035 -0.000003640 0.000006248 26 6 -0.000004682 -0.000085991 0.000054183 27 6 -0.000011231 -0.000089499 0.000073114 28 1 -0.000001716 0.000009851 -0.000001932 29 1 0.000038214 0.000095351 -0.000036729 30 1 0.000094678 0.000013904 0.000030521 31 1 -0.000003356 -0.000004097 0.000003630 32 1 0.000001255 -0.000007277 0.000006357 33 1 -0.000004704 -0.000003641 0.000005375 34 1 -0.000001698 -0.000000511 -0.000001160 35 1 0.000001512 -0.000003149 -0.000000705 36 1 0.000083582 0.000121621 0.000074379 37 1 0.000084093 0.000023569 -0.000046862 38 1 -0.000004540 -0.000008716 0.000010198 39 8 -0.000121407 0.000205866 0.000035790 40 1 0.000131759 -0.000126626 0.000024004 41 8 -0.000029941 0.000080438 0.000022913 42 1 -0.000000143 0.000000250 -0.000010339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337714 RMS 0.000078899 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 19:49:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 300 Point Number: 238 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437557 -0.283388 -1.236439 2 6 1.577583 -0.407839 0.596415 3 6 2.688085 0.085142 1.283138 4 6 0.578004 -1.040790 1.340040 5 6 2.792657 -0.038264 2.661709 6 6 0.686614 -1.173539 2.716596 7 6 1.792489 -0.669569 3.384426 8 8 -0.335304 -0.527474 -1.198152 9 14 -1.662506 0.368423 -1.318913 10 1 1.127602 0.992903 -1.734817 11 6 1.524701 -1.932634 -2.081954 12 6 3.260528 -0.029229 -1.673905 13 6 -2.339454 0.951354 0.311756 14 6 -3.491511 0.400287 0.877103 15 6 -1.669350 1.950690 1.024232 16 6 -3.959708 0.832742 2.111457 17 6 -2.131312 2.386270 2.257725 18 6 -3.279900 1.826272 2.802358 19 1 -4.029340 -0.371477 0.339105 20 1 -0.769809 2.395329 0.609555 21 1 -4.856467 0.396565 2.533966 22 1 -1.597314 3.160099 2.794972 23 1 -3.644001 2.165169 3.764327 24 1 3.224384 0.308719 -2.718068 25 1 3.776104 0.757121 -1.125594 26 6 2.968223 -2.307074 -2.420786 27 6 3.911832 -1.397488 -1.619749 28 1 1.873469 -0.766903 4.459586 29 1 3.490334 0.576932 0.756231 30 1 -0.295635 -1.427773 0.837836 31 1 3.158181 -3.362193 -2.223482 32 1 3.148585 -2.140050 -3.484856 33 1 3.980050 -1.743351 -0.583641 34 1 1.056335 -2.625775 -1.382037 35 1 0.871774 -1.891158 -2.952026 36 1 3.661919 0.361897 3.167178 37 1 -0.104448 -1.667314 3.266610 38 1 4.919905 -1.417407 -2.036445 39 8 -1.248339 1.669122 -2.241252 40 1 -1.915074 2.348985 -2.363338 41 8 -2.884512 -0.495498 -1.992303 42 1 -2.650184 -1.111561 -2.689801 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11120 NET REACTION COORDINATE UP TO THIS POINT = 26.47694 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. Point Number239 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 19:49:12 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437664 -0.283826 -1.237443 2 6 0 1.576830 -0.407610 0.595385 3 6 0 2.684021 0.091531 1.283039 4 6 0 0.579801 -1.045391 1.338019 5 6 0 2.788057 -0.031394 2.661705 6 6 0 0.687988 -1.177846 2.714624 7 6 0 1.790683 -0.668365 3.383396 8 8 0 -0.335314 -0.527414 -1.199283 9 14 0 -1.662330 0.368875 -1.318785 10 1 0 1.128255 0.992107 -1.737015 11 6 0 1.524577 -1.933486 -2.082001 12 6 0 3.261120 -0.030678 -1.673689 13 6 0 -2.338521 0.951153 0.312412 14 6 0 -3.491044 0.400751 0.877429 15 6 0 -1.667605 1.949535 1.025444 16 6 0 -3.958906 0.832907 2.112011 17 6 0 -2.129220 2.384799 2.259177 18 6 0 -3.278284 1.825468 2.803480 19 1 0 -4.029476 -0.370275 0.339002 20 1 0 -0.767787 2.393739 0.610959 21 1 0 -4.856024 0.397236 2.534260 22 1 0 -1.594671 3.157928 2.796817 23 1 0 -3.642146 2.164141 3.765617 24 1 0 3.226193 0.306966 -2.717985 25 1 0 3.776929 0.755308 -1.125105 26 6 0 2.968145 -2.308719 -2.419723 27 6 0 3.911543 -1.399296 -1.618300 28 1 0 1.871241 -0.765000 4.458658 29 1 0 3.483695 0.589273 0.756833 30 1 0 -0.291666 -1.435525 0.835163 31 1 0 3.157447 -3.363862 -2.221993 32 1 0 3.149329 -2.142079 -3.483709 33 1 0 3.978623 -1.744552 -0.581905 34 1 0 1.055537 -2.626078 -1.381995 35 1 0 0.872138 -1.892218 -2.952451 36 1 0 3.654444 0.375362 3.168413 37 1 0 -0.101051 -1.674603 3.264093 38 1 0 4.919986 -1.419975 -2.034042 39 8 0 -1.248185 1.670191 -2.240306 40 1 0 -1.914569 2.350075 -2.362041 41 8 0 -2.884884 -0.494315 -1.992144 42 1 0 -2.651102 -1.109588 -2.690565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842267 0.000000 3 C 2.836747 1.395666 0.000000 4 C 2.819382 1.397260 2.392354 0.000000 5 C 4.134083 2.424518 1.388040 2.767079 0.000000 6 C 4.120694 2.423732 2.764941 1.387187 2.393208 7 C 4.650230 2.808332 2.405617 2.406646 1.386118 8 O 1.790040 2.625163 3.957449 2.746569 4.990863 9 Si 3.169005 3.841762 5.073182 3.753120 5.984184 10 H 1.404746 2.756904 3.514566 3.729348 4.811573 11 C 1.855320 3.082113 4.094936 3.657575 5.264702 12 C 1.891927 2.850896 3.015000 4.158065 4.361128 13 C 4.264598 4.154069 5.187196 3.681666 5.724193 14 C 5.406800 5.139683 6.196093 4.344565 6.541980 15 C 4.444238 4.033292 4.738690 3.757408 5.143379 16 C 6.448945 5.872257 6.735377 4.972617 6.824272 17 C 5.663089 4.929560 5.420260 4.466938 5.493600 18 C 6.558837 5.782253 6.392758 5.027347 6.345749 19 H 5.690542 5.612289 6.795256 4.764373 7.210308 20 H 3.930643 3.653085 4.203193 3.764601 4.767689 21 H 7.368860 6.766729 7.649267 5.749813 7.657150 22 H 6.108681 5.255263 5.477365 4.952203 5.422024 23 H 7.538409 6.625857 7.104878 5.832595 6.883786 24 H 2.395803 3.769540 4.043335 5.028263 5.408097 25 H 2.562144 3.025377 2.726575 4.419404 3.992080 26 C 2.800063 3.826336 4.421807 4.628263 5.571315 27 C 2.740329 3.366708 3.485275 4.468286 4.631611 28 H 5.732808 3.890923 3.388039 3.388926 2.146571 29 H 2.987588 2.157771 1.078943 3.382677 2.120773 30 H 2.934738 2.146014 3.374493 1.079131 3.846106 31 H 3.662460 4.378971 4.944605 4.969231 5.923875 32 H 3.380623 4.703205 5.284639 5.572635 6.507812 33 H 3.003319 2.990323 2.919796 3.965719 3.856600 34 H 2.377616 3.017180 4.140020 3.181725 5.107398 35 H 2.418263 3.909960 5.015731 4.383003 6.217086 36 H 4.975963 3.398529 2.139372 3.849975 1.082973 37 H 4.956383 3.397434 3.847132 2.137575 3.377862 38 H 3.748596 4.372123 4.276356 5.508931 5.340723 39 O 3.469539 4.509891 5.510751 4.849777 6.573915 40 H 4.409038 5.342384 6.287659 5.607273 7.281766 41 O 4.392983 5.158461 6.487121 4.837119 7.352202 42 H 4.417177 5.400523 6.759864 5.164528 7.706734 6 7 8 9 10 6 C 0.000000 7 C 1.386637 0.000000 8 O 4.097423 5.053778 0.000000 9 Si 4.917797 5.925341 1.605797 0.000000 10 H 4.971883 5.423521 2.177185 2.889758 0.000000 11 C 4.927320 5.616218 2.493076 4.004964 2.972404 12 C 5.214815 5.304992 3.661441 4.952369 2.366266 13 C 4.411691 5.394822 2.912769 1.859325 4.027451 14 C 4.830276 5.943023 3.890097 2.858071 5.340688 15 C 4.264113 4.936911 3.586040 2.827353 4.045328 16 C 5.099009 6.076842 5.093678 4.154510 6.381187 17 C 4.564706 5.094244 4.864158 4.133250 5.340439 18 C 4.975852 5.678902 5.497202 4.661120 6.381862 19 H 5.343240 6.575061 4.004728 2.982949 5.724345 20 H 4.393280 4.858874 3.463689 2.936698 3.327540 21 H 5.766236 6.784928 5.935582 5.004642 7.376263 22 H 4.900636 5.142492 5.580013 4.972080 5.714958 23 H 5.569877 6.138796 6.544451 5.744023 7.376269 24 H 6.177409 6.343406 3.960679 5.085198 2.415173 25 H 5.293596 5.128216 4.308297 5.456407 2.728733 26 C 5.730576 6.144377 3.946563 5.461032 3.840148 27 C 5.405051 5.481721 4.355634 5.855270 3.671457 28 H 2.147600 1.082597 6.077634 6.866633 6.482732 29 H 3.843388 3.368498 4.433758 5.553228 3.453933 30 H 2.135063 3.379083 2.228349 3.126351 3.811256 31 H 5.936925 6.368212 4.614190 6.162739 4.829833 32 H 6.738491 7.153661 4.468611 5.843273 4.118107 33 H 4.692178 4.654983 4.524669 6.068765 4.116817 34 H 4.360591 5.204039 2.524330 4.044816 3.636288 35 H 5.714890 6.518013 2.528681 3.768943 3.140416 36 H 3.379089 2.146903 5.984141 6.957232 5.552047 37 H 1.082250 2.146020 4.614396 5.255109 5.799450 38 H 6.365395 6.301277 5.395523 6.858459 4.503730 39 O 6.034187 6.806584 2.597409 1.647465 2.522017 40 H 6.707612 7.473280 3.482240 2.253256 3.390208 41 O 5.948638 7.126545 2.670212 1.641081 4.287170 42 H 6.353758 7.537714 2.815266 2.246175 4.428309 11 12 13 14 15 11 C 0.000000 12 C 2.608252 0.000000 13 C 5.383112 6.022008 0.000000 14 C 6.274022 7.230910 1.396602 0.000000 15 C 5.909661 5.958095 1.398324 2.396992 0.000000 16 C 7.437154 8.197932 2.424497 1.389189 2.770839 17 C 7.130474 7.096319 2.426735 2.774931 1.387314 18 C 7.814418 8.139664 2.802320 2.405152 2.402310 19 H 6.257187 7.570934 2.146208 1.083648 3.380999 20 H 5.588545 5.227763 2.153460 3.385135 1.085720 21 H 8.213051 9.153031 3.403124 2.146688 3.853852 22 H 7.710712 7.330168 3.405208 3.857760 2.145530 23 H 8.813638 9.058607 3.885280 3.387330 3.384289 24 H 2.884370 1.098078 6.369013 7.619519 6.376562 25 H 3.635705 1.088475 6.285185 7.547138 5.974445 26 C 1.529295 2.414927 6.800885 7.741677 7.175798 27 C 2.489574 1.516322 6.950939 8.016678 7.023598 28 H 6.653252 6.330614 6.152937 6.552731 5.628418 29 H 4.273340 2.518197 5.850357 6.978329 5.334637 30 H 3.472254 4.570582 3.187337 3.689135 3.658967 31 H 2.175278 3.379571 7.432915 8.245069 7.877763 32 H 2.155948 2.783286 7.354938 8.341466 7.763801 33 H 2.882417 2.155033 6.926250 7.907459 6.936118 34 H 1.090730 3.418447 5.214137 5.910845 5.843586 35 H 1.088605 3.287521 5.390030 6.242039 6.085475 36 H 6.118330 4.874990 6.663626 7.503816 5.949331 37 H 5.593783 6.195836 4.540186 4.636304 4.538724 38 H 3.434355 2.193589 7.988368 9.084995 8.006897 39 O 4.549699 4.852612 2.867441 4.045018 3.304402 40 H 5.500458 5.738429 3.047854 4.096255 3.420012 41 O 4.639249 6.171689 2.774684 3.066435 4.069399 42 H 4.299472 6.095282 3.655439 3.964494 4.912660 16 17 18 19 20 16 C 0.000000 17 C 2.403701 0.000000 18 C 1.388003 1.389052 0.000000 19 H 2.143872 3.858559 3.385147 0.000000 20 H 3.856500 2.137804 3.381224 4.283964 0.000000 21 H 1.083016 3.385489 2.145132 2.468078 4.939513 22 H 3.385896 1.082833 2.147102 4.941391 2.458801 23 H 2.146377 2.146391 1.082960 4.279600 4.273935 24 H 8.673587 7.600656 8.666062 7.902439 5.602531 25 H 8.386184 6.999372 8.145861 8.021877 5.133499 26 C 8.853838 8.360882 9.131879 7.767549 6.727208 27 C 8.991213 8.114495 9.035753 8.243160 6.422837 28 H 6.484649 5.546408 5.997311 7.207345 5.634438 29 H 7.568895 6.081593 7.172259 7.585714 4.620874 30 H 4.497196 4.472058 4.840272 3.918183 3.865258 31 H 9.329466 9.004268 9.674872 8.195860 7.522170 32 H 9.523110 9.018672 9.827735 8.323920 7.258356 33 H 8.769540 7.901205 8.767472 8.177185 6.409117 34 H 7.022627 6.964891 7.491092 5.823043 5.700432 35 H 7.510930 7.379844 8.011113 6.097196 5.810049 36 H 7.699898 6.189937 7.092158 8.222175 5.492772 37 H 4.743200 4.647803 4.749470 5.068525 4.902557 38 H 10.054847 9.088418 10.057144 9.318051 7.341062 39 O 5.195355 4.640284 5.439227 4.307193 2.980606 40 H 5.147646 4.626331 5.368197 4.378215 3.186808 41 O 4.445124 5.189803 5.341738 2.599946 4.427087 42 H 5.343068 6.081369 6.260387 3.409513 5.169162 21 22 23 24 25 21 H 0.000000 22 H 4.280979 0.000000 23 H 2.472184 2.473527 0.000000 24 H 9.639318 7.860137 9.626020 0.000000 25 H 9.383339 7.071644 8.997035 1.744015 0.000000 26 C 9.647889 8.826994 10.097567 2.645252 3.423220 27 C 9.866180 8.401187 9.936944 2.142508 2.214426 28 H 7.092968 5.492142 6.281529 7.381681 6.092733 29 H 8.529188 6.045605 7.893707 3.495764 1.911870 30 H 5.203778 5.161950 5.724585 5.294946 5.019548 31 H 10.049055 9.502886 10.613423 3.704823 4.307492 32 H 10.331977 9.488974 10.826836 2.567112 3.788370 33 H 9.609824 8.155470 9.604944 3.055767 2.566135 34 H 7.708698 7.611886 8.456496 3.885789 4.348073 35 H 8.255752 8.040100 9.053466 3.230009 4.334328 36 H 8.534090 5.952644 7.536353 5.902351 4.312036 37 H 5.237838 5.079627 5.246603 7.126178 6.340998 38 H 10.942669 9.313171 10.944955 2.513769 2.620038 39 O 6.118284 5.263652 6.484300 4.701767 5.228045 40 H 6.036514 5.231518 6.369245 5.543322 6.038745 41 O 5.016831 6.159357 6.386912 6.205977 6.833233 42 H 5.867793 7.031295 7.306282 6.045657 6.873725 26 27 28 29 30 26 C 0.000000 27 C 1.536011 0.000000 28 H 7.134311 6.441629 0.000000 29 H 4.330665 3.127094 4.258823 0.000000 30 H 4.688615 4.867006 4.272879 4.284775 0.000000 31 H 1.090073 2.189206 7.282823 4.960556 4.996105 32 H 1.092090 2.147660 8.161559 5.055124 5.567074 33 H 2.171849 1.094448 5.550482 2.735673 4.509872 34 H 2.199014 3.117306 6.184029 4.561690 2.854498 35 H 2.202388 3.355728 7.562629 5.170765 3.988612 36 H 6.237192 5.111568 2.478905 2.427062 4.929011 37 H 6.490596 6.325698 2.478770 4.925636 2.448100 38 H 2.179060 1.090975 7.202707 3.726794 5.949277 39 O 5.800117 6.035846 7.780559 5.704553 4.474250 40 H 6.748969 6.968106 8.399880 6.478353 5.214086 41 O 6.142705 6.866598 8.019155 7.020672 3.950230 42 H 5.752148 6.655974 8.466506 7.239228 4.254871 31 32 33 34 35 31 H 0.000000 32 H 1.756344 0.000000 33 H 2.446709 3.044047 0.000000 34 H 2.380745 3.005897 3.156210 0.000000 35 H 2.814594 2.351651 3.910440 1.743134 0.000000 36 H 6.579155 7.130454 4.320186 6.038971 7.095641 37 H 6.600647 7.504421 5.607168 4.881509 6.296020 38 H 2.630697 2.399624 1.760744 4.100465 4.177506 39 O 6.689665 5.951268 6.459898 4.949925 4.206386 40 H 7.641599 6.861534 7.393549 5.877424 5.109928 41 O 6.693048 6.430522 7.117555 4.521461 4.122079 42 H 6.248244 5.944755 6.985906 4.213226 3.618607 36 37 38 39 40 36 H 0.000000 37 H 4.279632 0.000000 38 H 5.647156 7.303826 0.000000 39 O 7.413946 6.542322 6.902029 0.000000 40 H 8.093165 7.151242 7.812298 0.959754 0.000000 41 O 8.375589 6.063896 7.859682 2.724969 3.028017 42 H 8.734564 6.502304 7.605836 3.146122 3.552419 41 42 41 O 0.000000 42 H 0.959691 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808424 0.2138478 0.1581024 Leave Link 202 at Sun Mar 4 19:49:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.8214879665 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032493000 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.8182386665 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.43D-10 GePol: Maximum weight of points = 0.20655 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 389.921 Ang**2 GePol: Cavity volume = 490.139 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152753897 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.8029632768 Hartrees. Leave Link 301 at Sun Mar 4 19:49:13 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44779 LenP2D= 96807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.31D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 19:49:16 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 19:49:16 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 -0.000002 0.000038 Rot= 1.000000 0.000017 -0.000014 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46296622832 Leave Link 401 at Sun Mar 4 19:49:25 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1180. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1806 179. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-14 for 1807 1806. E= -1479.00570018784 DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00570018784 IErMin= 1 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 3.59D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=6.51D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1479.00575105649 Delta-E= -0.000050868651 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00575105649 IErMin= 2 ErrMin= 6.09D-05 ErrMax= 6.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.22D-04 DE=-5.09D-05 OVMax= 4.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.08D+00 E= -1479.00575438620 Delta-E= -0.000003329709 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00575438620 IErMin= 3 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.135D+00 0.894D+00 Coeff: -0.291D-01 0.135D+00 0.894D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.41D-07 MaxDP=4.16D-05 DE=-3.33D-06 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 1.10D+00 1.04D+00 E= -1479.00575454699 Delta-E= -0.000000160795 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00575454699 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.111D+00 0.493D+00 0.616D+00 Coeff: 0.172D-02-0.111D+00 0.493D+00 0.616D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=2.15D-05 DE=-1.61D-07 OVMax= 9.41D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.10D+00 1.16D+00 7.60D-01 E= -1479.00575465008 Delta-E= -0.000000103089 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00575465008 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 9.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.491D-01 0.901D-01 0.196D+00 0.761D+00 Coeff: 0.284D-02-0.491D-01 0.901D-01 0.196D+00 0.761D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=4.95D-06 DE=-1.03D-07 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.10D+00 1.19D+00 7.86D-01 8.42D-01 E= -1479.00575465307 Delta-E= -0.000000002991 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00575465307 IErMin= 6 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-03-0.935D-02-0.245D-02 0.262D-01 0.263D+00 0.722D+00 Coeff: 0.865D-03-0.935D-02-0.245D-02 0.262D-01 0.263D+00 0.722D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.71D-06 DE=-2.99D-09 OVMax= 5.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.10D+00 1.19D+00 7.91D-01 8.78D-01 CP: 9.85D-01 E= -1479.00575465335 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00575465335 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-04 0.326D-02-0.150D-01-0.173D-01 0.908D-02 0.320D+00 Coeff-Com: 0.699D+00 Coeff: -0.282D-04 0.326D-02-0.150D-01-0.173D-01 0.908D-02 0.320D+00 Coeff: 0.699D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=4.04D-07 DE=-2.76D-10 OVMax= 1.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.85D-09 CP: 1.00D+00 1.10D+00 1.19D+00 7.96D-01 8.92D-01 CP: 1.04D+00 8.98D-01 E= -1479.00575465326 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 6.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00575465335 IErMin= 8 ErrMin= 6.39D-08 ErrMax= 6.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-04 0.228D-02-0.740D-02-0.103D-01-0.124D-01 0.111D+00 Coeff-Com: 0.338D+00 0.580D+00 Coeff: -0.720D-04 0.228D-02-0.740D-02-0.103D-01-0.124D-01 0.111D+00 Coeff: 0.338D+00 0.580D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=1.43D-07 DE= 8.46D-11 OVMax= 5.71D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00575465 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473733750547D+03 PE=-7.585118992651D+03 EE= 2.579576524173D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 20:05:28 2018, MaxMem= 3087007744 cpu: 11489.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 20:05:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55555970D+02 Leave Link 801 at Sun Mar 4 20:05:29 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 20:05:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 20:05:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 20:05:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 20:05:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44779 LenP2D= 96807. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 20:05:52 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 20:05:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 20:10:38 2018, MaxMem= 3087007744 cpu: 3429.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.69960919D-01-1.51165328D-01 1.59255416D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000018585 -0.000060911 -0.000129187 2 6 0.000051030 0.000087335 -0.000047623 3 6 -0.000070172 0.000445333 -0.000092860 4 6 0.000168608 -0.000184071 -0.000029512 5 6 -0.000015814 0.000504406 0.000135968 6 6 0.000172071 -0.000125678 -0.000154037 7 6 -0.000019886 0.000116414 -0.000036827 8 8 -0.000001970 0.000001770 -0.000072913 9 14 0.000022625 0.000062006 0.000018519 10 1 0.000001697 -0.000000399 -0.000008356 11 6 -0.000007374 -0.000042003 -0.000006545 12 6 0.000029113 -0.000070661 0.000013860 13 6 0.000043803 -0.000013609 0.000033467 14 6 0.000023718 0.000022512 0.000019464 15 6 0.000084019 -0.000056094 0.000064134 16 6 0.000038672 0.000006321 0.000026851 17 6 0.000100387 -0.000074960 0.000069395 18 6 0.000080363 -0.000038944 0.000058329 19 1 -0.000003260 0.000001745 -0.000002243 20 1 0.000012499 -0.000003964 0.000004471 21 1 -0.000000888 0.000001316 0.000001728 22 1 0.000016327 -0.000002414 0.000012018 23 1 0.000007151 -0.000003408 0.000005537 24 1 0.000006346 -0.000007750 -0.000002399 25 1 0.000001978 -0.000008334 0.000010890 26 6 -0.000005820 -0.000079708 0.000052930 27 6 -0.000014840 -0.000092270 0.000072004 28 1 -0.000022255 -0.000003180 -0.000007729 29 1 -0.000195565 -0.000094224 0.000088041 30 1 -0.000101182 -0.000116808 -0.000080129 31 1 -0.000002225 -0.000011423 0.000006551 32 1 0.000003578 -0.000007187 0.000000154 33 1 -0.000005004 -0.000006605 0.000003742 34 1 -0.000002830 -0.000000942 -0.000000240 35 1 0.000001699 -0.000004367 -0.000002270 36 1 -0.000293600 -0.000138426 -0.000153960 37 1 -0.000106282 -0.000139882 0.000060840 38 1 -0.000000081 -0.000010423 0.000009367 39 8 0.000073824 -0.000009584 0.000056452 40 1 -0.000063026 0.000068198 -0.000004242 41 8 -0.000018458 0.000070546 -0.000008163 42 1 -0.000007561 0.000020327 0.000014524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504406 RMS 0.000090612 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 20:10:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 300 Point Number: 239 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437664 -0.283826 -1.237443 2 6 1.576830 -0.407610 0.595385 3 6 2.684021 0.091531 1.283039 4 6 0.579801 -1.045391 1.338019 5 6 2.788057 -0.031394 2.661705 6 6 0.687988 -1.177846 2.714624 7 6 1.790683 -0.668365 3.383396 8 8 -0.335314 -0.527414 -1.199283 9 14 -1.662330 0.368875 -1.318785 10 1 1.128255 0.992107 -1.737015 11 6 1.524577 -1.933486 -2.082001 12 6 3.261120 -0.030678 -1.673689 13 6 -2.338521 0.951153 0.312412 14 6 -3.491044 0.400751 0.877429 15 6 -1.667605 1.949535 1.025444 16 6 -3.958906 0.832907 2.112011 17 6 -2.129220 2.384799 2.259177 18 6 -3.278284 1.825468 2.803480 19 1 -4.029476 -0.370275 0.339002 20 1 -0.767787 2.393739 0.610959 21 1 -4.856024 0.397236 2.534260 22 1 -1.594671 3.157928 2.796817 23 1 -3.642146 2.164141 3.765617 24 1 3.226193 0.306966 -2.717985 25 1 3.776929 0.755308 -1.125105 26 6 2.968145 -2.308719 -2.419723 27 6 3.911543 -1.399296 -1.618300 28 1 1.871241 -0.765000 4.458658 29 1 3.483695 0.589273 0.756833 30 1 -0.291666 -1.435525 0.835163 31 1 3.157447 -3.363862 -2.221993 32 1 3.149329 -2.142079 -3.483709 33 1 3.978623 -1.744552 -0.581905 34 1 1.055537 -2.626078 -1.381995 35 1 0.872138 -1.892218 -2.952451 36 1 3.654444 0.375362 3.168413 37 1 -0.101051 -1.674603 3.264093 38 1 4.919986 -1.419975 -2.034042 39 8 -1.248185 1.670191 -2.240306 40 1 -1.914569 2.350075 -2.362041 41 8 -2.884884 -0.494315 -1.992144 42 1 -2.651102 -1.109588 -2.690565 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11118 NET REACTION COORDINATE UP TO THIS POINT = 26.58811 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. Point Number240 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 20:10:39 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437779 -0.284202 -1.238437 2 6 0 1.575966 -0.406392 0.594494 3 6 0 2.680004 0.098070 1.282957 4 6 0 0.581529 -1.050052 1.336036 5 6 0 2.783549 -0.024587 2.661692 6 6 0 0.689309 -1.182145 2.712693 7 6 0 1.788840 -0.666526 3.382493 8 8 0 -0.335325 -0.527383 -1.200348 9 14 0 -1.662131 0.369345 -1.318621 10 1 0 1.128909 0.991251 -1.739566 11 6 0 1.524439 -1.934281 -2.082095 12 6 0 3.261772 -0.032136 -1.673351 13 6 0 -2.337633 0.950975 0.313079 14 6 0 -3.490638 0.401223 0.877756 15 6 0 -1.665875 1.948390 1.026695 16 6 0 -3.958162 0.833083 2.112569 17 6 0 -2.127130 2.383335 2.260675 18 6 0 -3.276692 1.824668 2.804628 19 1 0 -4.029736 -0.369029 0.338861 20 1 0 -0.765619 2.392044 0.612512 21 1 0 -4.855670 0.397937 2.534553 22 1 0 -1.591787 3.155592 2.798862 23 1 0 -3.640223 2.163055 3.766994 24 1 0 3.228242 0.305315 -2.717749 25 1 0 3.777725 0.753328 -1.124200 26 6 0 2.968039 -2.310350 -2.418745 27 6 0 3.911234 -1.401176 -1.616863 28 1 0 1.869079 -0.763831 4.457697 29 1 0 3.477560 0.597632 0.757023 30 1 0 -0.287181 -1.446854 0.831809 31 1 0 3.156639 -3.365543 -2.220524 32 1 0 3.150091 -2.144148 -3.482663 33 1 0 3.977080 -1.746047 -0.580246 34 1 0 1.054709 -2.626371 -1.382044 35 1 0 0.872479 -1.893163 -2.952914 36 1 0 3.647821 0.382968 3.168474 37 1 0 -0.097147 -1.685915 3.261237 38 1 0 4.920098 -1.422679 -2.031562 39 8 0 -1.248016 1.671012 -2.239692 40 1 0 -1.914400 2.351115 -2.360771 41 8 0 -2.885227 -0.493084 -1.992026 42 1 0 -2.651886 -1.107829 -2.690999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842189 0.000000 3 C 2.836667 1.395479 0.000000 4 C 2.819149 1.397529 2.392613 0.000000 5 C 4.133945 2.424323 1.388048 2.767279 0.000000 6 C 4.120429 2.423782 2.765133 1.387173 2.393404 7 C 4.649991 2.808189 2.405584 2.406798 1.386032 8 O 1.790108 2.624715 3.956034 2.747189 4.989543 9 Si 3.169069 3.840189 5.069115 3.754451 5.980146 10 H 1.404746 2.757010 3.512735 3.731739 4.810492 11 C 1.855271 3.082406 4.097482 3.654390 5.266480 12 C 1.891993 2.850461 3.015819 4.156473 4.361347 13 C 4.264575 4.151855 5.181195 3.684027 5.717885 14 C 5.407159 5.138380 6.191357 4.347270 6.536755 15 C 4.443868 4.030054 4.730329 3.759943 5.134514 16 C 6.449321 5.870896 6.730062 4.975740 6.818196 17 C 5.662871 4.926627 5.411737 4.469892 5.483947 18 C 6.558959 5.780191 6.385831 5.030570 6.337720 19 H 5.691114 5.611652 6.791914 4.766751 7.206597 20 H 3.929792 3.648916 4.193343 3.766472 4.757714 21 H 7.369414 6.765849 7.644788 5.752933 7.651951 22 H 6.108211 5.251821 5.467595 4.954856 5.410722 23 H 7.538535 6.623854 7.097877 5.835820 6.875486 24 H 2.396174 3.769283 4.043410 5.027453 5.407862 25 H 2.562200 3.024335 2.725575 4.418214 3.990805 26 C 2.800017 3.826556 4.425613 4.624085 5.574010 27 C 2.740222 3.366477 3.488929 4.464285 4.633865 28 H 5.732540 3.890761 3.388134 3.388875 2.146712 29 H 2.986670 2.156511 1.078084 3.381881 2.120513 30 H 2.934819 2.147136 3.375575 1.079978 3.847167 31 H 3.662463 4.379432 4.949563 4.964052 5.927665 32 H 3.380527 4.703283 5.287689 5.569059 6.509992 33 H 3.003041 2.989989 2.924842 3.960595 3.859806 34 H 2.377629 3.017734 4.143235 3.177522 5.109792 35 H 2.418212 3.910177 5.017445 4.380706 6.218325 36 H 4.974964 3.397211 2.138460 3.848834 1.081617 37 H 4.956598 3.398236 3.848216 2.138065 3.379035 38 H 3.748563 4.371753 4.279806 5.504794 5.342859 39 O 3.469707 4.508114 5.505682 4.851521 6.569029 40 H 4.409266 5.340420 6.281839 5.609276 7.275975 41 O 4.393166 5.157504 6.484348 4.837831 7.349259 42 H 4.417426 5.400112 6.758370 5.164815 7.705106 6 7 8 9 10 6 C 0.000000 7 C 1.386890 0.000000 8 O 4.097619 5.053105 0.000000 9 Si 4.918118 5.923065 1.605778 0.000000 10 H 4.973883 5.423949 2.177381 2.890306 0.000000 11 C 4.924748 5.615945 2.493103 4.005474 2.971954 12 C 5.213201 5.304106 3.661708 4.952963 2.366603 13 C 4.412565 5.391233 2.912943 1.859311 4.028882 14 C 4.831771 5.940259 3.890607 2.858063 5.342165 15 C 4.264943 4.931798 3.586020 2.827349 4.047115 16 C 5.101008 6.073678 5.094235 4.154500 6.382966 17 C 4.566104 5.088708 4.864311 4.133248 5.342435 18 C 4.977805 5.674468 5.497601 4.661110 6.383855 19 H 5.344682 6.573281 4.005360 2.982950 5.725543 20 H 4.393450 4.853134 3.463332 2.936719 3.329224 21 H 5.768465 6.782447 5.936263 5.004643 7.378028 22 H 4.901713 5.135937 5.580025 4.972101 5.716983 23 H 5.571962 6.134256 6.544867 5.744016 7.378343 24 H 6.176441 6.342658 3.961679 5.086984 2.415481 25 H 5.292081 5.126591 4.308503 5.456856 2.729745 26 C 5.726876 6.143861 3.946603 5.461640 3.839824 27 C 5.401280 5.480678 4.355486 5.855432 3.671525 28 H 2.147529 1.082576 6.076906 6.864356 6.483382 29 H 3.842733 3.367932 4.431146 5.547688 3.450225 30 H 2.135727 3.380054 2.231010 3.132637 3.815971 31 H 5.932248 6.367838 4.614079 6.163065 4.829562 32 H 6.735231 7.153093 4.468895 5.844503 4.117559 33 H 4.687309 4.653715 4.523992 6.068013 4.116904 34 H 4.357313 5.203918 2.524076 4.044695 3.636003 35 H 5.712985 6.517802 2.528959 3.770160 3.139716 36 H 3.377885 2.145473 5.981705 6.951964 5.550115 37 H 1.083143 2.147278 4.615698 5.258172 5.803315 38 H 6.361241 6.299884 5.395549 6.858963 4.503935 39 O 6.034887 6.804083 2.597341 1.647484 2.522295 40 H 6.708447 7.470290 3.482213 2.253249 3.390701 41 O 5.948656 7.124777 2.670193 1.641104 4.287223 42 H 6.353660 7.536717 2.815210 2.246125 4.427841 11 12 13 14 15 11 C 0.000000 12 C 2.608362 0.000000 13 C 5.383044 6.022104 0.000000 14 C 6.274257 7.231250 1.396606 0.000000 15 C 5.909130 5.957721 1.398336 2.397012 0.000000 16 C 7.437232 8.198123 2.424495 1.389188 2.770850 17 C 7.129896 7.095866 2.426746 2.774957 1.387314 18 C 7.814129 8.139504 2.802318 2.405162 2.402308 19 H 6.257787 7.571563 2.146226 1.083662 3.381032 20 H 5.587698 5.227016 2.153501 3.385180 1.085742 21 H 8.213310 9.153375 3.403132 2.146694 3.853872 22 H 7.709826 7.329347 3.405252 3.857828 2.145554 23 H 8.813271 9.058352 3.885281 3.387347 3.384282 24 H 2.884925 1.098073 6.370381 7.621036 6.377534 25 H 3.635671 1.088453 6.285096 7.547245 5.973885 26 C 1.529294 2.414984 6.800680 7.741708 7.175032 27 C 2.489464 1.516331 6.950225 8.016200 7.022260 28 H 6.652640 6.329670 6.149378 6.549801 5.623506 29 H 4.276196 2.519898 5.842809 6.972011 5.324679 30 H 3.465601 4.568623 3.197346 3.698600 3.669668 31 H 2.175259 3.379653 7.432261 8.244644 7.876482 32 H 2.156010 2.783285 7.355444 8.342149 7.763808 33 H 2.882087 2.155002 6.924417 7.905906 6.933547 34 H 1.090736 3.418485 5.213332 5.910431 5.842263 35 H 1.088608 3.287768 5.390793 6.242999 6.085890 36 H 6.119385 4.874896 6.655943 7.497020 5.939119 37 H 5.589493 6.194149 4.545834 4.642511 4.545576 38 H 3.434354 2.193620 7.987880 9.084670 8.005753 39 O 4.550767 4.853827 2.867466 4.044775 3.304668 40 H 5.501627 5.739790 3.047784 4.095688 3.420362 41 O 4.640077 6.172489 2.774649 3.066261 4.069434 42 H 4.300637 6.096234 3.655395 3.964437 4.912631 16 17 18 19 20 16 C 0.000000 17 C 2.403725 0.000000 18 C 1.388016 1.389059 0.000000 19 H 2.143883 3.858599 3.385172 0.000000 20 H 3.856534 2.137809 3.381238 4.284024 0.000000 21 H 1.083025 3.385520 2.145151 2.468089 4.939556 22 H 3.385968 1.082875 2.147160 4.941473 2.458797 23 H 2.146400 2.146386 1.082963 4.279634 4.273937 24 H 8.674958 7.601505 8.667135 7.904166 5.603214 25 H 8.386118 6.998687 8.145444 8.022261 5.132595 26 C 8.853599 8.359928 9.131191 7.768009 6.726160 27 C 8.990437 8.112932 9.034485 8.243129 6.421182 28 H 6.481241 5.540871 5.992655 7.205324 5.629087 29 H 7.561938 6.071430 7.163674 7.580817 4.609270 30 H 4.507168 4.483015 4.850984 3.925739 3.874807 31 H 9.328694 9.002720 9.673582 8.195946 7.520639 32 H 9.523538 9.018486 9.827770 8.324963 7.258119 33 H 8.767623 7.898355 8.764963 8.176187 6.406221 34 H 7.022037 6.963523 7.490060 5.823116 5.698801 35 H 7.511766 7.380217 8.011690 6.098400 5.810218 36 H 7.692107 6.178643 7.082355 8.216878 5.481586 37 H 4.751023 4.656260 4.758381 5.073434 4.908396 38 H 10.054142 9.086939 10.055912 9.318187 7.339661 39 O 5.195113 4.640426 5.439146 4.306817 2.981219 40 H 5.147053 4.626451 5.367898 4.377424 3.187755 41 O 4.444953 5.189794 5.341639 2.599678 4.427225 42 H 5.343010 6.081338 6.260339 3.409450 5.169168 21 22 23 24 25 21 H 0.000000 22 H 4.281058 0.000000 23 H 2.472218 2.473560 0.000000 24 H 9.640792 7.860646 9.626988 0.000000 25 H 9.383404 7.070569 8.996503 1.744146 0.000000 26 C 9.647818 8.825642 10.096724 2.645527 3.423092 27 C 9.865579 8.399166 9.935500 2.142554 2.214143 28 H 7.090164 5.485544 6.276634 7.380882 6.091164 29 H 8.523040 6.034115 7.885006 3.495947 1.911371 30 H 5.212838 5.172408 5.734950 5.294115 5.018987 31 H 10.048464 9.500894 10.611932 3.705072 4.307293 32 H 10.332535 9.488425 10.826721 2.567308 3.788356 33 H 9.608127 8.152099 9.602233 3.055776 2.565640 34 H 7.708355 7.610191 8.455387 3.886275 4.347835 35 H 8.256702 8.040240 9.053980 3.230824 4.334577 36 H 8.527100 5.939490 7.526122 5.901669 4.310579 37 H 5.245383 5.088019 5.255830 7.125411 6.340079 38 H 10.942106 9.311187 10.943483 2.513801 2.619796 39 O 6.117949 5.263952 6.484215 4.704311 5.229200 40 H 6.035741 5.231929 6.368935 5.546124 6.040059 41 O 5.016620 6.159419 6.386815 6.207947 6.833856 42 H 5.867741 7.031298 7.306242 6.047610 6.874493 26 27 28 29 30 26 C 0.000000 27 C 1.535978 0.000000 28 H 7.133365 6.440255 0.000000 29 H 4.336066 3.133471 4.258613 0.000000 30 H 4.680617 4.860531 4.273528 4.284716 0.000000 31 H 1.090090 2.189191 7.281851 4.967447 4.985779 32 H 1.092102 2.147686 8.160612 5.059598 5.560191 33 H 2.171792 1.094462 5.548810 2.744201 4.501925 34 H 2.198965 3.117046 6.183433 4.565086 2.844833 35 H 2.202442 3.355758 7.562127 5.172440 3.983482 36 H 6.239638 5.113903 2.478138 2.426966 4.928741 37 H 6.484403 6.320131 2.479476 4.925871 2.448548 38 H 2.179083 1.090983 7.200923 3.733467 5.942661 39 O 5.801587 6.036896 7.778160 5.697676 4.480894 40 H 6.750616 6.969296 8.396970 6.470593 5.221588 41 O 6.143717 6.867114 8.017210 7.016551 3.953931 42 H 5.753584 6.656903 8.465301 7.236543 4.256400 31 32 33 34 35 31 H 0.000000 32 H 1.756373 0.000000 33 H 2.446712 3.044079 0.000000 34 H 2.380659 3.005955 3.155646 0.000000 35 H 2.814549 2.351838 3.910209 1.743110 0.000000 36 H 6.582848 7.132438 4.323658 6.040494 7.096103 37 H 6.592266 7.498981 5.599994 4.875581 6.292758 38 H 2.630630 2.399820 1.760730 4.100241 4.177734 39 O 6.690907 5.953467 6.460006 4.950313 4.208150 40 H 7.642989 6.864044 7.393682 5.877829 5.111871 41 O 6.693832 6.432191 7.117183 4.521735 4.123577 42 H 6.249606 5.946732 6.986113 4.214045 3.620290 36 37 38 39 40 36 H 0.000000 37 H 4.279447 0.000000 38 H 5.649728 7.297655 0.000000 39 O 7.407870 6.546273 6.903613 0.000000 40 H 8.086065 7.155906 7.814106 0.959827 0.000000 41 O 8.371317 6.065725 7.860586 2.724905 3.027861 42 H 8.731678 6.503075 7.607162 3.145868 3.552074 41 42 41 O 0.000000 42 H 0.959647 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808652 0.2138982 0.1581658 Leave Link 202 at Sun Mar 4 20:10:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.8928202703 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032504633 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.8895698070 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20654 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.79% GePol: Cavity surface area = 389.913 Ang**2 GePol: Cavity volume = 490.128 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152773256 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.8742924813 Hartrees. Leave Link 301 at Sun Mar 4 20:10:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44782 LenP2D= 96815. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.32D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 20:10:42 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 20:10:43 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 -0.000107 0.000028 Rot= 1.000000 0.000003 -0.000012 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46300869560 Leave Link 401 at Sun Mar 4 20:10:51 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1818 176. Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 6.04D-15 for 1820 1809. E= -1479.00572511565 DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00572511565 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 3.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=9.70D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 E= -1479.00577617849 Delta-E= -0.000051062832 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00577617849 IErMin= 2 ErrMin= 5.76D-05 ErrMax= 5.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-01 0.109D+01 Coeff: -0.919D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.22D-04 DE=-5.11D-05 OVMax= 5.91D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.00D+00 1.07D+00 E= -1479.00577928073 Delta-E= -0.000003102241 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00577928073 IErMin= 3 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.394D+00 0.658D+00 Coeff: -0.524D-01 0.394D+00 0.658D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=7.24D-05 DE=-3.10D-06 OVMax= 3.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.09D+00 8.32D-01 E= -1479.00577974453 Delta-E= -0.000000463807 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00577974453 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-03-0.989D-01 0.330D+00 0.770D+00 Coeff: -0.710D-03-0.989D-01 0.330D+00 0.770D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=3.40D-05 DE=-4.64D-07 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.09D+00 9.78D-01 8.92D-01 E= -1479.00577990770 Delta-E= -0.000000163169 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00577990770 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.616D-01 0.821D-01 0.280D+00 0.696D+00 Coeff: 0.281D-02-0.616D-01 0.821D-01 0.280D+00 0.696D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=5.91D-06 DE=-1.63D-07 OVMax= 1.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.75D-08 CP: 1.00D+00 1.09D+00 1.00D+00 9.24D-01 8.36D-01 E= -1479.00577991307 Delta-E= -0.000000005371 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00577991307 IErMin= 6 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-10 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.194D-01 0.606D-02 0.572D-01 0.319D+00 0.636D+00 Coeff: 0.137D-02-0.194D-01 0.606D-02 0.572D-01 0.319D+00 0.636D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=2.43D-06 DE=-5.37D-09 OVMax= 7.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.70D-08 CP: 1.00D+00 1.09D+00 1.01D+00 9.25D-01 8.76D-01 CP: 8.86D-01 E= -1479.00577991381 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00577991381 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-11 BMatP= 7.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-03 0.109D-02-0.984D-02-0.172D-01 0.328D-01 0.262D+00 Coeff-Com: 0.731D+00 Coeff: 0.165D-03 0.109D-02-0.984D-02-0.172D-01 0.328D-01 0.262D+00 Coeff: 0.731D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=7.25D-07 DE=-7.39D-10 OVMax= 3.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.09D+00 1.01D+00 9.31D-01 8.92D-01 CP: 9.59D-01 8.51D-01 E= -1479.00577991381 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00577991381 IErMin= 8 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-12 BMatP= 7.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-04 0.251D-02-0.496D-02-0.132D-01-0.171D-01 0.481D-01 Coeff-Com: 0.308D+00 0.677D+00 Coeff: -0.656D-04 0.251D-02-0.496D-02-0.132D-01-0.171D-01 0.481D-01 Coeff: 0.308D+00 0.677D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=2.19D-07 DE= 9.09D-13 OVMax= 1.19D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00577991 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 KE= 1.473733319621D+03 PE=-7.585263664100D+03 EE= 2.579650272083D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 20:27:04 2018, MaxMem= 3087007744 cpu: 11614.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 20:27:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55392575D+02 Leave Link 801 at Sun Mar 4 20:27:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 20:27:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 20:27:05 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 20:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 20:27:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44782 LenP2D= 96815. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 20:27:27 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 20:27:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 20:32:14 2018, MaxMem= 3087007744 cpu: 3435.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.72552515D-01-1.54534667D-01 1.59363358D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014183 -0.000042301 -0.000132411 2 6 -0.000195544 -0.000079746 -0.000017664 3 6 -0.000476442 0.000104772 0.000117069 4 6 -0.000081049 -0.000354975 -0.000287555 5 6 -0.000633258 0.000052671 -0.000214476 6 6 -0.000127359 -0.000419680 0.000075905 7 6 -0.000260086 -0.000029567 -0.000111279 8 8 0.000002735 0.000010160 -0.000073098 9 14 0.000027767 0.000046192 0.000016827 10 1 0.000004972 -0.000009177 -0.000006622 11 6 -0.000003847 -0.000042250 0.000000071 12 6 0.000033071 -0.000084389 0.000014624 13 6 0.000044957 -0.000003786 0.000037138 14 6 0.000022178 0.000025705 0.000011956 15 6 0.000093275 -0.000059916 0.000059168 16 6 0.000041037 0.000014725 0.000033708 17 6 0.000113982 -0.000069994 0.000085780 18 6 0.000083185 -0.000043050 0.000057197 19 1 0.000004451 0.000007573 0.000002959 20 1 -0.000003955 -0.000007617 0.000006286 21 1 0.000004661 0.000003189 0.000000192 22 1 -0.000004051 -0.000017581 -0.000003508 23 1 0.000004027 -0.000003961 0.000002661 24 1 0.000007146 -0.000002669 0.000004507 25 1 0.000007706 0.000001336 0.000002037 26 6 -0.000007136 -0.000089812 0.000049576 27 6 -0.000013080 -0.000101289 0.000078131 28 1 0.000017930 0.000021690 0.000004041 29 1 0.000247596 0.000270607 -0.000148227 30 1 0.000326671 0.000174635 0.000165486 31 1 -0.000003487 -0.000001329 0.000001064 32 1 0.000000015 -0.000005610 0.000006379 33 1 -0.000005226 -0.000000752 0.000007224 34 1 -0.000000580 -0.000001281 -0.000002686 35 1 0.000000769 -0.000001297 0.000000079 36 1 0.000402185 0.000349688 0.000267968 37 1 0.000329937 0.000238532 -0.000185518 38 1 -0.000005974 -0.000007113 0.000008979 39 8 0.000022689 0.000050881 0.000051566 40 1 -0.000009332 0.000017669 0.000005250 41 8 -0.000028855 0.000096675 0.000027973 42 1 0.000002133 -0.000007559 -0.000018758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633258 RMS 0.000134038 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 20:32:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 300 Point Number: 240 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437779 -0.284202 -1.238437 2 6 1.575966 -0.406392 0.594494 3 6 2.680004 0.098070 1.282957 4 6 0.581529 -1.050052 1.336036 5 6 2.783549 -0.024587 2.661692 6 6 0.689309 -1.182145 2.712693 7 6 1.788840 -0.666526 3.382493 8 8 -0.335325 -0.527383 -1.200348 9 14 -1.662131 0.369345 -1.318621 10 1 1.128909 0.991251 -1.739566 11 6 1.524439 -1.934281 -2.082095 12 6 3.261772 -0.032136 -1.673351 13 6 -2.337633 0.950975 0.313079 14 6 -3.490638 0.401223 0.877756 15 6 -1.665875 1.948390 1.026695 16 6 -3.958162 0.833083 2.112569 17 6 -2.127130 2.383335 2.260675 18 6 -3.276692 1.824668 2.804628 19 1 -4.029736 -0.369029 0.338861 20 1 -0.765619 2.392044 0.612512 21 1 -4.855670 0.397937 2.534553 22 1 -1.591787 3.155592 2.798862 23 1 -3.640223 2.163055 3.766994 24 1 3.228242 0.305315 -2.717749 25 1 3.777725 0.753328 -1.124200 26 6 2.968039 -2.310350 -2.418745 27 6 3.911234 -1.401176 -1.616863 28 1 1.869079 -0.763831 4.457697 29 1 3.477560 0.597632 0.757023 30 1 -0.287181 -1.446854 0.831809 31 1 3.156639 -3.365543 -2.220524 32 1 3.150091 -2.144148 -3.482663 33 1 3.977080 -1.746047 -0.580246 34 1 1.054709 -2.626371 -1.382044 35 1 0.872479 -1.893163 -2.952914 36 1 3.647821 0.382968 3.168474 37 1 -0.097147 -1.685915 3.261237 38 1 4.920098 -1.422679 -2.031562 39 8 -1.248016 1.671012 -2.239692 40 1 -1.914400 2.351115 -2.360771 41 8 -2.885227 -0.493084 -1.992026 42 1 -2.651886 -1.107829 -2.690999 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11042 NET REACTION COORDINATE UP TO THIS POINT = 26.69853 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. Point Number241 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 20:32:15 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.437908 -0.284563 -1.239336 2 6 0 1.575411 -0.406995 0.593470 3 6 0 2.676084 0.103877 1.282851 4 6 0 0.583561 -1.054478 1.334151 5 6 0 2.779131 -0.018370 2.661666 6 6 0 0.690925 -1.186320 2.710853 7 6 0 1.787274 -0.666159 3.381418 8 8 0 -0.335318 -0.527216 -1.201198 9 14 0 -1.661975 0.369749 -1.318520 10 1 0 1.129555 0.990447 -1.741825 11 6 0 1.524298 -1.934913 -2.082253 12 6 0 3.262413 -0.033474 -1.673064 13 6 0 -2.336884 0.950917 0.313612 14 6 0 -3.490302 0.401782 0.878017 15 6 0 -1.664353 1.947414 1.027764 16 6 0 -3.957489 0.833352 2.113059 17 6 0 -2.125256 2.382049 2.261988 18 6 0 -3.275252 1.824014 2.805646 19 1 0 -4.029965 -0.367763 0.338736 20 1 0 -0.763643 2.390469 0.613941 21 1 0 -4.855286 0.398663 2.534856 22 1 0 -1.589135 3.153360 2.800723 23 1 0 -3.638368 2.162023 3.768303 24 1 0 3.230181 0.303741 -2.717567 25 1 0 3.778801 0.751476 -1.123614 26 6 0 2.967935 -2.311836 -2.417776 27 6 0 3.910882 -1.402915 -1.615376 28 1 0 1.866901 -0.761423 4.456876 29 1 0 3.470188 0.613815 0.757958 30 1 0 -0.283088 -1.451740 0.829834 31 1 0 3.155756 -3.367079 -2.219043 32 1 0 3.150905 -2.146121 -3.481605 33 1 0 3.975279 -1.747170 -0.578423 34 1 0 1.053824 -2.626533 -1.382243 35 1 0 0.872865 -1.893894 -2.953476 36 1 0 3.639553 0.401141 3.170708 37 1 0 -0.093624 -1.689676 3.259093 38 1 0 4.920222 -1.425357 -2.028850 39 8 0 -1.247940 1.671830 -2.239093 40 1 0 -1.913610 2.353324 -2.357463 41 8 0 -2.885553 -0.492048 -1.991826 42 1 0 -2.652892 -1.105626 -2.692135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.842030 0.000000 3 C 2.836440 1.395606 0.000000 4 C 2.818779 1.397000 2.392294 0.000000 5 C 4.133709 2.424336 1.388054 2.767010 0.000000 6 C 4.120090 2.423422 2.764897 1.387162 2.393143 7 C 4.649627 2.807971 2.405602 2.406453 1.386165 8 O 1.790158 2.624152 3.954405 2.747788 4.988029 9 Si 3.169174 3.839232 5.065231 3.755997 5.976281 10 H 1.404716 2.757759 3.510900 3.733826 4.809318 11 C 1.855162 3.081661 4.099658 3.651297 5.268064 12 C 1.892085 2.850030 3.016634 4.154761 4.361613 13 C 4.264634 4.150698 5.175591 3.686747 5.711959 14 C 5.407541 5.137756 6.186837 4.350300 6.531747 15 C 4.443589 4.028390 4.722615 3.762757 5.126255 16 C 6.449696 5.870314 6.725003 4.979129 6.812374 17 C 5.662704 4.925206 5.403855 4.473062 5.474922 18 C 6.559104 5.779278 6.379355 5.034029 6.330139 19 H 5.691649 5.611299 6.788586 4.769387 7.202907 20 H 3.929027 3.646560 4.184216 3.768463 4.748360 21 H 7.369912 6.765496 7.640416 5.756246 7.646851 22 H 6.107731 5.249995 5.458514 4.957553 5.400088 23 H 7.538621 6.622908 7.091244 5.839148 6.867536 24 H 2.396563 3.769134 4.043552 5.026507 5.407711 25 H 2.562529 3.024131 2.725151 4.417199 3.990031 26 C 2.799918 3.825590 4.428937 4.619864 5.576411 27 C 2.740022 3.365305 3.492114 4.460065 4.635829 28 H 5.732212 3.890564 3.387913 3.388842 2.146409 29 H 2.987713 2.158539 1.079885 3.383463 2.121632 30 H 2.933529 2.145082 3.373702 1.078532 3.845431 31 H 3.662340 4.378335 4.953875 4.958781 5.931022 32 H 3.380463 4.702444 5.290367 5.565470 6.511936 33 H 3.002379 2.988105 2.928929 3.954936 3.862343 34 H 2.377555 3.016926 4.146033 3.173532 5.111986 35 H 2.418160 3.909638 5.018880 4.378592 6.219426 36 H 4.976537 3.399400 2.140244 3.851085 1.084177 37 H 4.955380 3.396541 3.846251 2.137161 3.376818 38 H 3.748501 4.370513 4.282765 5.500360 5.344607 39 O 3.469980 4.507354 5.500957 4.853372 6.564413 40 H 4.409232 5.338599 6.275125 5.610436 7.269003 41 O 4.393359 5.156665 6.481546 4.838719 7.346291 42 H 4.418078 5.400170 6.757321 5.166064 7.704037 6 7 8 9 10 6 C 0.000000 7 C 1.386436 0.000000 8 O 4.097773 5.052234 0.000000 9 Si 4.918672 5.921134 1.605717 0.000000 10 H 4.975646 5.424440 2.177483 2.890864 0.000000 11 C 4.922272 5.615210 2.493199 4.005882 2.971438 12 C 5.211558 5.303217 3.661981 4.953573 2.366902 13 C 4.413861 5.388418 2.913038 1.859331 4.030209 14 C 4.833633 5.938040 3.891028 2.858073 5.343518 15 C 4.266194 4.927898 3.585861 2.827380 4.048745 16 C 5.103350 6.071208 5.094660 4.154521 6.384577 17 C 4.567889 5.084544 4.864294 4.133281 5.344237 18 C 4.980126 5.671124 5.497844 4.661147 6.385660 19 H 5.346380 6.571699 4.005900 2.982918 5.726615 20 H 4.393885 4.848616 3.462813 2.936786 3.330750 21 H 5.770927 6.780422 5.936789 5.004656 7.379603 22 H 4.903016 5.130893 5.579791 4.972118 5.718760 23 H 5.574260 6.130732 6.545081 5.744053 7.380190 24 H 6.175423 6.341947 3.962657 5.088701 2.415836 25 H 5.290858 5.125543 4.308951 5.457632 2.730897 26 C 5.723145 6.142708 3.946696 5.462172 3.839482 27 C 5.397341 5.479093 4.355296 5.855526 3.671505 28 H 2.147569 1.082602 6.076054 6.862048 6.483566 29 H 3.844294 3.369433 4.429687 5.541698 3.445189 30 H 2.134802 3.378478 2.232166 3.136012 3.817495 31 H 5.927477 6.366543 4.613939 6.163226 4.829209 32 H 6.731958 7.151983 4.469325 5.845712 4.117128 33 H 4.681973 4.651483 4.522985 6.066937 4.116576 34 H 4.354233 5.203218 2.523812 4.044420 3.635599 35 H 5.711251 6.517236 2.529426 3.771283 3.139014 36 H 3.380223 2.148131 5.981222 6.946967 5.548004 37 H 1.081411 2.144837 4.615618 5.258849 5.804172 38 H 6.356798 6.297836 5.395588 6.859467 4.504181 39 O 6.035742 6.802122 2.597288 1.647512 2.522705 40 H 6.708242 7.466497 3.482163 2.253285 3.390767 41 O 5.948815 7.123017 2.670211 1.641091 4.287352 42 H 6.354518 7.536328 2.815777 2.246212 4.427586 11 12 13 14 15 11 C 0.000000 12 C 2.608437 0.000000 13 C 5.383020 6.022294 0.000000 14 C 6.274516 7.231640 1.396595 0.000000 15 C 5.908652 5.957467 1.398327 2.396975 0.000000 16 C 7.437333 8.198359 2.424498 1.389189 2.770824 17 C 7.129364 7.095517 2.426746 2.774920 1.387316 18 C 7.813883 8.139420 2.802333 2.405149 2.402308 19 H 6.258353 7.572177 2.146177 1.083633 3.380965 20 H 5.586865 5.226377 2.153507 3.385156 1.085738 21 H 8.213547 9.153708 3.403125 2.146697 3.853830 22 H 7.708919 7.328588 3.405232 3.857773 2.145541 23 H 8.812889 9.058116 3.885297 3.387348 3.384279 24 H 2.885347 1.098061 6.371741 7.622514 6.378529 25 H 3.635720 1.088439 6.285459 7.547760 5.973829 26 C 1.529292 2.415004 6.800524 7.741756 7.174333 27 C 2.489332 1.516314 6.949539 8.015701 7.020978 28 H 6.652417 6.328786 6.145775 6.546824 5.618395 29 H 4.283608 2.524286 5.833795 6.964754 5.311761 30 H 3.461264 4.565802 3.202706 3.704604 3.674414 31 H 2.175194 3.379702 7.431590 8.244161 7.875218 32 H 2.156072 2.783259 7.356027 8.342886 7.763901 33 H 2.881676 2.154802 6.922341 7.904057 6.930746 34 H 1.090733 3.418537 5.212578 5.910038 5.841029 35 H 1.088613 3.287941 5.391595 6.244013 6.086329 36 H 6.125769 4.877832 6.647033 7.489410 5.925757 37 H 5.586393 6.191297 4.547616 4.645551 4.546916 38 H 3.434355 2.193685 7.987452 9.084339 8.004693 39 O 4.551757 4.855073 2.867371 4.044451 3.304800 40 H 5.503083 5.740768 3.046399 4.094241 3.418575 41 O 4.640778 6.173280 2.774568 3.066048 4.069426 42 H 4.302161 6.097446 3.655645 3.964785 4.912832 16 17 18 19 20 16 C 0.000000 17 C 2.403688 0.000000 18 C 1.387996 1.389049 0.000000 19 H 2.143865 3.858534 3.385133 0.000000 20 H 3.856503 2.137784 3.381216 4.283975 0.000000 21 H 1.083009 3.385460 2.145102 2.468098 4.939509 22 H 3.385914 1.082859 2.147132 4.941391 2.458751 23 H 2.146401 2.146370 1.082965 4.279615 4.273901 24 H 8.676291 7.602370 8.668204 7.905797 5.603928 25 H 8.386474 6.998498 8.145495 8.022967 5.132173 26 C 8.853370 8.359027 9.130540 7.768422 6.725150 27 C 8.989625 8.111403 9.033217 8.243006 6.419563 28 H 6.477677 5.535005 5.987720 7.203269 5.623374 29 H 7.553468 6.057868 7.152522 7.575721 4.593753 30 H 4.513262 4.488049 4.856690 3.931320 3.878158 31 H 9.327861 9.001178 9.672270 8.195897 7.519099 32 H 9.524011 9.018374 9.827868 8.326011 7.257950 33 H 8.765385 7.895247 8.762162 8.174832 6.403060 34 H 7.021481 6.962246 7.489104 5.823119 5.697214 35 H 7.512654 7.380615 8.012316 6.099629 5.810369 36 H 7.682478 6.163019 7.069114 8.211748 5.466500 37 H 4.754841 4.658401 4.761763 5.076488 4.908496 38 H 10.053403 9.085504 10.054678 9.318252 7.338337 39 O 5.194798 4.640455 5.438984 4.306368 2.981743 40 H 5.145223 4.624386 5.365812 4.376387 3.186385 41 O 4.444751 5.189741 5.341511 2.599354 4.427350 42 H 5.343360 6.081579 6.260648 3.409831 5.169340 21 22 23 24 25 21 H 0.000000 22 H 4.280980 0.000000 23 H 2.472190 2.473523 0.000000 24 H 9.642185 7.861149 9.627912 0.000000 25 H 9.383835 7.069951 8.996383 1.744172 0.000000 26 C 9.647702 8.824283 10.095852 2.645730 3.422899 27 C 9.864877 8.397127 9.933980 2.142627 2.213747 28 H 7.087155 5.478371 6.271256 7.380090 6.089836 29 H 8.515702 6.018216 7.873417 3.497573 1.911676 30 H 5.218821 5.176592 5.740365 5.292336 5.016878 31 H 10.047744 9.498851 10.610345 3.705264 4.307046 32 H 10.333094 9.487893 10.826611 2.567462 3.788198 33 H 9.606039 8.148406 9.599137 3.055707 2.564970 34 H 7.707986 7.608521 8.454292 3.886660 4.347798 35 H 8.257682 8.040337 9.054502 3.231438 4.334841 36 H 8.518604 5.920369 7.511722 5.903291 4.310838 37 H 5.249677 5.089366 5.259286 7.123332 6.337431 38 H 10.941436 9.309197 10.941926 2.514030 2.619331 39 O 6.117556 5.264133 6.484077 4.706822 5.230628 40 H 6.033982 5.229936 6.366820 5.548788 6.040848 41 O 5.016379 6.159402 6.386698 6.209846 6.834747 42 H 5.868122 7.031503 7.306570 6.049588 6.875738 26 27 28 29 30 26 C 0.000000 27 C 1.535946 0.000000 28 H 7.132804 6.439069 0.000000 29 H 4.347065 3.145492 4.259555 0.000000 30 H 4.675027 4.854978 4.272519 4.284713 0.000000 31 H 1.090096 2.189193 7.281379 4.980855 4.978938 32 H 1.092096 2.147727 8.159996 5.068834 5.555446 33 H 2.171822 1.094500 5.547178 2.759580 4.494903 34 H 2.198905 3.116789 6.183449 4.573744 2.839147 35 H 2.202492 3.355759 7.562005 5.177783 3.980598 36 H 6.248397 5.121995 2.479533 2.428019 4.929500 37 H 6.479743 6.314962 2.477901 4.925699 2.448226 38 H 2.179113 1.090978 7.199182 3.745279 5.936935 39 O 5.803027 6.037923 7.775536 5.688800 4.483965 40 H 6.752543 6.970275 8.392207 6.458872 5.224555 41 O 6.144622 6.867526 8.015244 7.012823 3.956715 42 H 5.755337 6.658146 8.464949 7.235449 4.259112 31 32 33 34 35 31 H 0.000000 32 H 1.756367 0.000000 33 H 2.446907 3.044211 0.000000 34 H 2.380497 3.005972 3.155045 0.000000 35 H 2.814473 2.352022 3.909908 1.743067 0.000000 36 H 6.594161 7.140069 4.334043 6.048320 7.101224 37 H 6.586511 7.494820 5.593372 4.871996 6.290614 38 H 2.630550 2.400100 1.760744 4.099995 4.177985 39 O 6.692051 5.955705 6.459830 4.950579 4.209815 40 H 7.644648 6.867169 7.393108 5.878409 5.114541 41 O 6.694389 6.433835 7.116464 4.521759 4.125003 42 H 6.251270 5.948946 6.986559 4.215296 3.622240 36 37 38 39 40 36 H 0.000000 37 H 4.279712 0.000000 38 H 5.657880 7.291835 0.000000 39 O 7.400553 6.546925 6.905287 0.000000 40 H 8.075228 7.155690 7.815860 0.959980 0.000000 41 O 8.368187 6.066410 7.861460 2.724938 3.028945 42 H 8.731445 6.504467 7.608825 3.145378 3.552869 41 42 41 O 0.000000 42 H 0.959709 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808907 0.2139430 0.1582256 Leave Link 202 at Sun Mar 4 20:32:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2052.9823013106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032516586 Hartrees. Nuclear repulsion after empirical dispersion term = 2052.9790496520 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-10 GePol: Maximum weight of points = 0.20653 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.74% GePol: Cavity surface area = 389.907 Ang**2 GePol: Cavity volume = 490.111 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152798030 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2052.9637698491 Hartrees. Leave Link 301 at Sun Mar 4 20:32:16 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44789 LenP2D= 96827. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.33D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 20:32:19 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 20:32:19 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 0.000094 0.000060 Rot= 1.000000 0.000022 -0.000011 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46309644088 Leave Link 401 at Sun Mar 4 20:32:27 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 6.29D-15 for 1181 242. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 7.99D-15 for 2232 2191. E= -1479.00573427694 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00573427694 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 4.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.62D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -1479.00579631030 Delta-E= -0.000062033366 Rises=F Damp=F DIIS: error= 6.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00579631030 IErMin= 2 ErrMin= 6.31D-05 ErrMax= 6.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 4.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-01 0.108D+01 Coeff: -0.831D-01 0.108D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=1.95D-04 DE=-6.20D-05 OVMax= 7.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 1.07D+00 E= -1479.00579983996 Delta-E= -0.000003529659 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00579983996 IErMin= 3 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.471D+00 0.590D+00 Coeff: -0.609D-01 0.471D+00 0.590D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.88D-05 DE=-3.53D-06 OVMax= 4.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.08D+00 8.42D-01 E= -1479.00580083095 Delta-E= -0.000000990985 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00580083095 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 9.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02-0.856D-01 0.236D+00 0.852D+00 Coeff: -0.261D-02-0.856D-01 0.236D+00 0.852D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=3.63D-05 DE=-9.91D-07 OVMax= 1.60D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.62D-07 CP: 1.00D+00 1.07D+00 9.98D-01 9.49D-01 E= -1479.00580100867 Delta-E= -0.000000177728 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00580100867 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.556D-01 0.404D-01 0.263D+00 0.749D+00 Coeff: 0.261D-02-0.556D-01 0.404D-01 0.263D+00 0.749D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=7.56D-06 DE=-1.78D-07 OVMax= 2.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.07D+00 1.02D+00 1.00D+00 8.75D-01 E= -1479.00580101431 Delta-E= -0.000000005631 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00580101431 IErMin= 6 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.202D-01-0.166D-02 0.549D-01 0.374D+00 0.592D+00 Coeff: 0.153D-02-0.202D-01-0.166D-02 0.549D-01 0.374D+00 0.592D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=2.97D-06 DE=-5.63D-09 OVMax= 7.30D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.07D+00 1.03D+00 1.01D+00 9.36D-01 CP: 7.76D-01 E= -1479.00580101550 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00580101550 IErMin= 7 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03 0.701D-04-0.669D-02-0.152D-01 0.445D-01 0.221D+00 Coeff-Com: 0.756D+00 Coeff: 0.223D-03 0.701D-04-0.669D-02-0.152D-01 0.445D-01 0.221D+00 Coeff: 0.756D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=8.63D-07 DE=-1.19D-09 OVMax= 2.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.07D+00 1.03D+00 1.01D+00 9.40D-01 CP: 8.55D-01 9.62D-01 E= -1479.00580101542 Delta-E= 0.000000000077 Rises=F Damp=F DIIS: error= 8.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00580101550 IErMin= 8 ErrMin= 8.51D-08 ErrMax= 8.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 7.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-04 0.225D-02-0.304D-02-0.129D-01-0.190D-01 0.393D-01 Coeff-Com: 0.343D+00 0.651D+00 Coeff: -0.600D-04 0.225D-02-0.304D-02-0.129D-01-0.190D-01 0.393D-01 Coeff: 0.343D+00 0.651D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=2.48D-07 DE= 7.69D-11 OVMax= 1.15D-06 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00580102 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0036 KE= 1.473733496798D+03 PE=-7.585442985750D+03 EE= 2.579739918088D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 20:48:36 2018, MaxMem= 3087007744 cpu: 11567.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 20:48:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55419859D+02 Leave Link 801 at Sun Mar 4 20:48:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 20:48:37 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 20:48:37 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 20:48:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 20:48:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44789 LenP2D= 96827. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Sun Mar 4 20:48:59 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 20:49:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 20:53:46 2018, MaxMem= 3087007744 cpu: 3434.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.70159901D-01-1.49205183D-01 1.61289695D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033662 -0.000093738 -0.000165717 2 6 0.000231455 0.000202550 -0.000113177 3 6 0.000324304 0.000895569 -0.000297983 4 6 0.000423265 -0.000105364 0.000174371 5 6 0.000518799 0.001017919 0.000453873 6 6 0.000443127 0.000057184 -0.000421934 7 6 0.000203757 0.000253361 0.000053128 8 8 0.000004533 -0.000009820 -0.000067818 9 14 0.000014354 0.000072118 0.000021324 10 1 -0.000003330 0.000005964 0.000007843 11 6 -0.000013336 -0.000046222 -0.000026682 12 6 0.000045717 -0.000084020 0.000027878 13 6 0.000047432 -0.000010465 0.000031666 14 6 0.000017477 0.000035412 0.000018878 15 6 0.000105289 -0.000061599 0.000072505 16 6 0.000038671 0.000010591 0.000024928 17 6 0.000125778 -0.000083062 0.000087199 18 6 0.000094785 -0.000042166 0.000071815 19 1 -0.000005571 -0.000006469 -0.000004484 20 1 -0.000004709 -0.000001226 -0.000001281 21 1 -0.000005263 -0.000003838 0.000000535 22 1 -0.000004069 0.000000026 -0.000003588 23 1 -0.000002115 0.000000158 -0.000002619 24 1 -0.000004335 -0.000004047 -0.000005183 25 1 -0.000005600 -0.000008305 0.000015701 26 6 -0.000008056 -0.000104840 0.000063456 27 6 -0.000019876 -0.000123517 0.000102213 28 1 -0.000044991 -0.000031299 -0.000013578 29 1 -0.000623331 -0.000504939 0.000346393 30 1 -0.000495656 -0.000325820 -0.000280949 31 1 -0.000000647 0.000002014 -0.000001661 32 1 0.000000302 0.000001313 0.000001861 33 1 0.000001333 -0.000002516 -0.000014336 34 1 -0.000000051 0.000001047 -0.000001348 35 1 0.000002001 0.000000502 -0.000001995 36 1 -0.000884213 -0.000604150 -0.000528048 37 1 -0.000533698 -0.000456123 0.000304671 38 1 -0.000005083 0.000001059 0.000003454 39 8 -0.000080053 0.000171095 0.000046250 40 1 0.000096872 -0.000100485 0.000012123 41 8 -0.000016924 0.000052584 -0.000021086 42 1 -0.000012006 0.000033566 0.000031405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017919 RMS 0.000231808 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 20:53:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 300 Point Number: 241 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.437908 -0.284563 -1.239336 2 6 1.575411 -0.406995 0.593470 3 6 2.676084 0.103877 1.282851 4 6 0.583561 -1.054478 1.334151 5 6 2.779131 -0.018370 2.661666 6 6 0.690925 -1.186320 2.710853 7 6 1.787274 -0.666159 3.381418 8 8 -0.335318 -0.527216 -1.201198 9 14 -1.661975 0.369749 -1.318520 10 1 1.129555 0.990447 -1.741825 11 6 1.524298 -1.934913 -2.082253 12 6 3.262413 -0.033474 -1.673064 13 6 -2.336884 0.950917 0.313612 14 6 -3.490302 0.401782 0.878017 15 6 -1.664353 1.947414 1.027764 16 6 -3.957489 0.833352 2.113059 17 6 -2.125256 2.382049 2.261988 18 6 -3.275252 1.824014 2.805646 19 1 -4.029965 -0.367763 0.338736 20 1 -0.763643 2.390469 0.613941 21 1 -4.855286 0.398663 2.534856 22 1 -1.589135 3.153360 2.800723 23 1 -3.638368 2.162023 3.768303 24 1 3.230181 0.303741 -2.717567 25 1 3.778801 0.751476 -1.123614 26 6 2.967935 -2.311836 -2.417776 27 6 3.910882 -1.402915 -1.615376 28 1 1.866901 -0.761423 4.456876 29 1 3.470188 0.613815 0.757958 30 1 -0.283088 -1.451740 0.829834 31 1 3.155756 -3.367079 -2.219043 32 1 3.150905 -2.146121 -3.481605 33 1 3.975279 -1.747170 -0.578423 34 1 1.053824 -2.626533 -1.382243 35 1 0.872865 -1.893894 -2.953476 36 1 3.639553 0.401141 3.170708 37 1 -0.093624 -1.689676 3.259093 38 1 4.920222 -1.425357 -2.028850 39 8 -1.247940 1.671830 -2.239093 40 1 -1.913610 2.353324 -2.357463 41 8 -2.885553 -0.492048 -1.991826 42 1 -2.652892 -1.105626 -2.692135 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10866 NET REACTION COORDINATE UP TO THIS POINT = 26.80718 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. Point Number242 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 20:53:48 2018, MaxMem= 3087007744 cpu: 23.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438053 -0.285032 -1.240204 2 6 0 1.574704 -0.405418 0.592770 3 6 0 2.672436 0.110253 1.282907 4 6 0 0.585086 -1.058672 1.332433 5 6 0 2.775040 -0.011581 2.661824 6 6 0 0.692128 -1.190247 2.709159 7 6 0 1.785732 -0.664038 3.380772 8 8 0 -0.335310 -0.527260 -1.202123 9 14 0 -1.661773 0.370166 -1.318366 10 1 0 1.130261 0.989635 -1.743848 11 6 0 1.524065 -1.935607 -2.082654 12 6 0 3.263064 -0.034992 -1.672651 13 6 0 -2.336134 0.950729 0.314166 14 6 0 -3.490017 0.402206 0.878228 15 6 0 -1.662835 1.946342 1.028855 16 6 0 -3.956872 0.833463 2.113500 17 6 0 -2.123405 2.380661 2.263313 18 6 0 -3.273834 1.823204 2.806661 19 1 0 -4.030319 -0.366603 0.338486 20 1 0 -0.761801 2.388920 0.615257 21 1 0 -4.855032 0.399242 2.535045 22 1 0 -1.586678 3.151231 2.802480 23 1 0 -3.636667 2.160927 3.769522 24 1 0 3.232249 0.302230 -2.717183 25 1 0 3.779558 0.749257 -1.122349 26 6 0 2.967719 -2.313376 -2.417147 27 6 0 3.910500 -1.404895 -1.614126 28 1 0 1.865019 -0.760979 4.456055 29 1 0 3.464421 0.618648 0.758070 30 1 0 -0.278876 -1.464398 0.826261 31 1 0 3.154782 -3.368693 -2.218132 32 1 0 3.151585 -2.147899 -3.480851 33 1 0 3.973600 -1.749007 -0.577048 34 1 0 1.052751 -2.626909 -1.382886 35 1 0 0.873189 -1.894338 -2.954288 36 1 0 3.633370 0.405042 3.170018 37 1 0 -0.089885 -1.703352 3.256361 38 1 0 4.920270 -1.428145 -2.026490 39 8 0 -1.247593 1.672718 -2.238252 40 1 0 -1.912824 2.354361 -2.356242 41 8 0 -2.885836 -0.490905 -1.991794 42 1 0 -2.653871 -1.102817 -2.693827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841999 0.000000 3 C 2.836554 1.395428 0.000000 4 C 2.818605 1.397565 2.392879 0.000000 5 C 4.133779 2.424231 1.388086 2.767595 0.000000 6 C 4.119865 2.423633 2.765342 1.387135 2.393746 7 C 4.649510 2.807912 2.405579 2.406861 1.386116 8 O 1.790234 2.623860 3.953268 2.748364 4.987012 9 Si 3.169277 3.837807 5.061575 3.757219 5.972684 10 H 1.404695 2.757442 3.508968 3.735811 4.808084 11 C 1.855134 3.082521 4.102597 3.648769 5.270378 12 C 1.892141 2.849545 3.017493 4.153315 4.361925 13 C 4.264698 4.148664 5.170167 3.688914 5.706281 14 C 5.407949 5.136647 6.182622 4.352807 6.527126 15 C 4.443328 4.025246 4.714906 3.765026 5.118084 16 C 6.450083 5.869053 6.720167 4.981930 6.806864 17 C 5.662555 4.922293 5.395928 4.475653 5.465931 18 C 6.559242 5.777231 6.372923 5.036846 6.322681 19 H 5.692275 5.610922 6.785738 4.771671 7.199781 20 H 3.928372 3.642539 4.175172 3.770191 4.739207 21 H 7.370457 6.764718 7.636369 5.759051 7.642175 22 H 6.107388 5.246610 5.449468 4.959928 5.389597 23 H 7.538756 6.620896 7.084722 5.841953 6.859794 24 H 2.396974 3.768821 4.043633 5.025826 5.407517 25 H 2.562477 3.022629 2.723839 4.415792 3.988470 26 C 2.799867 3.826277 4.433009 4.616338 5.579546 27 C 2.739873 3.365306 3.495895 4.456508 4.638356 28 H 5.732031 3.890459 3.388190 3.388785 2.146858 29 H 2.985951 2.155705 1.077571 3.381401 2.120545 30 H 2.934114 2.147491 3.376136 1.080395 3.847905 31 H 3.662304 4.379362 4.959133 4.954397 5.935350 32 H 3.380380 4.702891 5.293602 5.562467 6.514453 33 H 3.001999 2.988044 2.934163 3.950280 3.865940 34 H 2.377647 3.018390 4.149927 3.170337 5.115262 35 H 2.418062 3.910323 5.020906 4.376908 6.221136 36 H 4.974502 3.396639 2.138103 3.848534 1.081002 37 H 4.956342 3.398559 3.848909 2.138386 3.379847 38 H 3.748439 4.370275 4.286203 5.496608 5.346864 39 O 3.470098 4.505408 5.496043 4.854791 6.559664 40 H 4.409117 5.336282 6.269293 5.612011 7.263245 41 O 4.393551 5.155939 6.479155 4.839437 7.343803 42 H 4.418782 5.400828 6.756885 5.167549 7.703692 6 7 8 9 10 6 C 0.000000 7 C 1.387057 0.000000 8 O 4.097964 5.051777 0.000000 9 Si 4.919014 5.919186 1.605737 0.000000 10 H 4.977260 5.424574 2.177690 2.891407 0.000000 11 C 4.920280 5.615548 2.493201 4.006281 2.971012 12 C 5.210047 5.302386 3.662242 4.954159 2.367230 13 C 4.414764 5.385287 2.913225 1.859294 4.031480 14 C 4.835137 5.935749 3.891522 2.858063 5.344840 15 C 4.267021 4.923231 3.585847 2.827328 4.050254 16 C 5.105234 6.068442 5.095158 4.154495 6.386113 17 C 4.569178 5.079395 4.864415 4.133234 5.345899 18 C 4.981892 5.667026 5.498177 4.661106 6.387333 19 H 5.347895 6.570419 4.006542 2.982951 5.727746 20 H 4.394175 4.843403 3.462495 2.936702 3.332157 21 H 5.773021 6.778315 5.937400 5.004650 7.381139 22 H 4.904090 5.124827 5.579791 4.972056 5.720433 23 H 5.576128 6.126496 6.545423 5.744009 7.381922 24 H 6.174536 6.341226 3.963702 5.090458 2.416249 25 H 5.289079 5.123558 4.309059 5.458042 2.731816 26 C 5.720030 6.142741 3.946707 5.462684 3.839201 27 C 5.393958 5.478368 4.355099 5.855642 3.671557 28 H 2.147460 1.082551 6.075446 6.860152 6.484081 29 H 3.842455 3.367766 4.426445 5.536353 3.441733 30 H 2.136191 3.380637 2.235119 3.142842 3.822749 31 H 5.923554 6.366882 4.613758 6.163429 4.828939 32 H 6.729209 7.151871 4.469620 5.846829 4.116680 33 H 4.677545 4.650620 4.522177 6.066125 4.116571 34 H 4.351883 5.204091 2.523473 4.044164 3.635340 35 H 5.709918 6.517619 2.529714 3.772301 3.138240 36 H 3.377609 2.145021 5.977894 6.941567 5.545573 37 H 1.083629 2.147927 4.617522 5.262931 5.808875 38 H 6.352964 6.296639 5.395581 6.859931 4.504411 39 O 6.036221 6.799626 2.597254 1.647537 2.522941 40 H 6.708823 7.463469 3.481994 2.253274 3.390851 41 O 5.948939 7.121656 2.670222 1.641121 4.287483 42 H 6.355755 7.536800 2.816412 2.246293 4.427242 11 12 13 14 15 11 C 0.000000 12 C 2.608555 0.000000 13 C 5.383012 6.022467 0.000000 14 C 6.274807 7.232028 1.396599 0.000000 15 C 5.908245 5.957206 1.398342 2.397006 0.000000 16 C 7.437481 8.198575 2.424489 1.389184 2.770841 17 C 7.128930 7.095156 2.426754 2.774955 1.387315 18 C 7.813699 8.139298 2.802325 2.405166 2.402306 19 H 6.258983 7.572851 2.146209 1.083658 3.381021 20 H 5.586183 5.225841 2.153503 3.385166 1.085727 21 H 8.213862 9.154056 3.403129 2.146699 3.853861 22 H 7.708254 7.327948 3.405232 3.857795 2.145531 23 H 8.812645 9.057903 3.885287 3.387357 3.384274 24 H 2.885903 1.098051 6.373109 7.624030 6.379480 25 H 3.635647 1.088414 6.285368 7.547812 5.973302 26 C 1.529291 2.415065 6.800390 7.741849 7.173713 27 C 2.489226 1.516322 6.948936 8.015303 7.019844 28 H 6.652121 6.327924 6.142872 6.544482 5.614360 29 H 4.284731 2.525113 5.826986 6.958842 5.303287 30 H 3.454623 4.564330 3.213626 3.714611 3.686399 31 H 2.175162 3.379769 7.431022 8.243814 7.874133 32 H 2.156118 2.783234 7.356542 8.343589 7.763949 33 H 2.881300 2.154775 6.920663 7.902602 6.928487 34 H 1.090738 3.418696 5.211911 5.909730 5.839994 35 H 1.088618 3.288048 5.392305 6.244987 6.086680 36 H 6.125224 4.876700 6.639928 7.482977 5.916922 37 H 5.582460 6.190384 4.554809 4.652933 4.555899 38 H 3.434368 2.193720 7.987059 9.084079 8.003722 39 O 4.552616 4.856152 2.867233 4.044145 3.304737 40 H 5.503715 5.741613 3.046383 4.093927 3.418751 41 O 4.641406 6.174033 2.774515 3.065895 4.069426 42 H 4.303745 6.098621 3.655958 3.965326 4.913033 16 17 18 19 20 16 C 0.000000 17 C 2.403719 0.000000 18 C 1.388020 1.389055 0.000000 19 H 2.143881 3.858593 3.385175 0.000000 20 H 3.856509 2.137785 3.381213 4.284007 0.000000 21 H 1.083023 3.385505 2.145140 2.468104 4.939529 22 H 3.385936 1.082846 2.147131 4.941437 2.458757 23 H 2.146416 2.146372 1.082962 4.279647 4.273901 24 H 8.677625 7.603174 8.669218 7.907550 5.604629 25 H 8.386308 6.997796 8.144988 8.023300 5.131443 26 C 8.853210 8.358243 9.129975 7.768911 6.724313 27 C 8.988937 8.110054 9.032089 8.243018 6.418222 28 H 6.474892 5.530420 5.983837 7.201729 5.619055 29 H 7.547114 6.049318 7.145052 7.570858 4.584235 30 H 4.523805 4.500210 4.868273 3.939086 3.889191 31 H 9.327206 8.999871 9.671166 8.196006 7.517834 32 H 9.524466 9.018248 9.827944 8.327070 7.257783 33 H 8.763594 7.892736 8.759879 8.173858 6.400629 34 H 7.021055 6.961214 7.488334 5.823204 5.695939 35 H 7.513512 7.380959 8.012893 6.100879 5.810434 36 H 7.675385 6.153506 7.060643 8.206408 5.457115 37 H 4.763943 4.669102 4.772458 5.082116 4.916665 38 H 10.052763 9.084204 10.053555 9.318424 7.337216 39 O 5.194447 4.640292 5.438699 4.306039 2.981854 40 H 5.144886 4.624426 5.365635 4.375955 3.186825 41 O 4.444605 5.189714 5.341424 2.599134 4.427373 42 H 5.343911 6.081879 6.261096 3.410505 5.169352 21 22 23 24 25 21 H 0.000000 22 H 4.281017 0.000000 23 H 2.472222 2.473525 0.000000 24 H 9.643621 7.861651 9.628817 0.000000 25 H 9.383772 7.068964 8.995755 1.744385 0.000000 26 C 9.647690 8.823206 10.095156 2.646014 3.422763 27 C 9.864333 8.395455 9.932698 2.142670 2.213450 28 H 7.084876 5.473016 6.267169 7.379368 6.088092 29 H 8.509939 6.008926 7.865934 3.497344 1.911111 30 H 5.228221 5.188432 5.751567 5.291973 5.016795 31 H 10.047245 9.497231 10.609075 3.705500 4.306808 32 H 10.333675 9.487474 10.826553 2.567650 3.788192 33 H 9.604417 8.145565 9.596688 3.055708 2.564435 34 H 7.707767 7.607285 8.453480 3.887212 4.347626 35 H 8.258680 8.040466 9.055032 3.232072 4.334925 36 H 8.512119 5.909783 7.503064 5.901746 4.308627 37 H 5.258119 5.100331 5.270260 7.123354 6.337269 38 H 10.940908 9.307524 10.940583 2.514095 2.619117 39 O 6.117165 5.264025 6.483777 4.709204 5.231660 40 H 6.033553 5.230084 6.366634 5.550973 6.041694 41 O 5.016210 6.159386 6.386606 6.211781 6.835306 42 H 5.868764 7.031730 7.307038 6.051538 6.876680 26 27 28 29 30 26 C 0.000000 27 C 1.535908 0.000000 28 H 7.132095 6.437835 0.000000 29 H 4.350343 3.149766 4.258703 0.000000 30 H 4.666995 4.848701 4.273931 4.284391 0.000000 31 H 1.090089 2.189163 7.280689 4.985233 4.968368 32 H 1.092088 2.147712 8.159244 5.071499 5.548554 33 H 2.171697 1.094498 5.545668 2.765429 4.487073 34 H 2.198886 3.116652 6.183422 4.575313 2.829310 35 H 2.202537 3.355718 7.561839 5.177952 3.975507 36 H 6.248944 5.122569 2.478015 2.427275 4.928861 37 H 6.473775 6.309818 2.479714 4.926077 2.449123 38 H 2.179151 1.090972 7.197434 3.750018 5.930482 39 O 5.804293 6.038805 7.773350 5.682613 4.491231 40 H 6.753605 6.970928 8.389566 6.451853 5.232689 41 O 6.145440 6.867910 8.013633 7.008468 3.960476 42 H 5.757108 6.659427 8.465107 7.232741 4.261733 31 32 33 34 35 31 H 0.000000 32 H 1.756362 0.000000 33 H 2.446835 3.044157 0.000000 34 H 2.380423 3.005996 3.154591 0.000000 35 H 2.814483 2.352158 3.909595 1.743046 0.000000 36 H 6.595626 7.140286 4.335458 6.048244 7.100202 37 H 6.578093 7.489645 5.586504 4.866333 6.287779 38 H 2.630475 2.400304 1.760687 4.099874 4.178158 39 O 6.693067 5.957679 6.459772 4.950761 4.211213 40 H 7.645460 6.869012 7.392776 5.878359 5.115757 41 O 6.694921 6.435322 7.115911 4.521698 4.126293 42 H 6.253074 5.951044 6.987252 4.216690 3.624155 36 37 38 39 40 36 H 0.000000 37 H 4.279650 0.000000 38 H 5.658656 7.286008 0.000000 39 O 7.394605 6.552016 6.906717 0.000000 40 H 8.068436 7.161665 7.817114 0.959734 0.000000 41 O 8.363437 6.068814 7.862246 2.725041 3.029045 42 H 8.728558 6.506874 7.610440 3.144640 3.551788 41 42 41 O 0.000000 42 H 0.959736 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3808962 0.2139870 0.1582806 Leave Link 202 at Sun Mar 4 20:53:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.0220428064 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032526669 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.0187901395 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-11 GePol: Maximum weight of points = 0.20652 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 389.914 Ang**2 GePol: Cavity volume = 490.109 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152811462 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.0035089933 Hartrees. Leave Link 301 at Sun Mar 4 20:53:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44792 LenP2D= 96829. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.33D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 20:53:52 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 20:53:53 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000161 0.000004 Rot= 1.000000 -0.000012 -0.000004 0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46311983793 Leave Link 401 at Sun Mar 4 20:54:01 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2463 712. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 1231 1155. E= -1479.00576967138 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00576967138 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 4.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=2.06D-03 OVMax= 1.58D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 1.00D+00 E= -1479.00582365906 Delta-E= -0.000053987681 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00582365906 IErMin= 2 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 4.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.105D+01 Coeff: -0.479D-01 0.105D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=1.99D-04 DE=-5.40D-05 OVMax= 9.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.07D+00 E= -1479.00582615409 Delta-E= -0.000002495025 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00582615409 IErMin= 2 ErrMin= 5.36D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.527D+00 0.534D+00 Coeff: -0.604D-01 0.527D+00 0.534D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.06D-04 DE=-2.50D-06 OVMax= 5.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.08D+00 6.94D-01 E= -1479.00582794625 Delta-E= -0.000001792161 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00582794625 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02-0.619D-01 0.148D+00 0.920D+00 Coeff: -0.585D-02-0.619D-01 0.148D+00 0.920D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=3.54D-05 DE=-1.79D-06 OVMax= 1.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.08D+00 8.00D-01 1.06D+00 E= -1479.00582808671 Delta-E= -0.000000140460 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00582808671 IErMin= 5 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.612D-01 0.245D-01 0.366D+00 0.670D+00 Coeff: 0.164D-02-0.612D-01 0.245D-01 0.366D+00 0.670D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=8.48D-06 DE=-1.40D-07 OVMax= 2.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.08D+00 8.17D-01 1.12D+00 8.46D-01 E= -1479.00582809683 Delta-E= -0.000000010122 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00582809683 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 9.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.226D-01-0.619D-02 0.678D-01 0.318D+00 0.642D+00 Coeff: 0.147D-02-0.226D-01-0.619D-02 0.678D-01 0.318D+00 0.642D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.98D-08 MaxDP=3.87D-06 DE=-1.01D-08 OVMax= 1.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.43D-08 CP: 1.00D+00 1.08D+00 8.25D-01 1.12D+00 8.91D-01 CP: 8.53D-01 E= -1479.00582809829 Delta-E= -0.000000001456 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00582809829 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.172D-02-0.557D-02-0.151D-01 0.490D-01 0.251D+00 Coeff-Com: 0.722D+00 Coeff: 0.381D-03-0.172D-02-0.557D-02-0.151D-01 0.490D-01 0.251D+00 Coeff: 0.722D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=9.06D-07 DE=-1.46D-09 OVMax= 4.62D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.08D+00 8.24D-01 1.12D+00 9.07D-01 CP: 9.26D-01 8.72D-01 E= -1479.00582809840 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00582809840 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04 0.213D-02-0.164D-02-0.143D-01-0.183D-01 0.227D-01 Coeff-Com: 0.287D+00 0.722D+00 Coeff: -0.221D-04 0.213D-02-0.164D-02-0.143D-01-0.183D-01 0.227D-01 Coeff: 0.287D+00 0.722D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=3.29D-07 DE=-1.11D-10 OVMax= 2.08D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00582810 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0036 KE= 1.473732973018D+03 PE=-7.585525147871D+03 EE= 2.579782837762D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 21:10:16 2018, MaxMem= 3087007744 cpu: 11639.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 21:10:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55187792D+02 Leave Link 801 at Sun Mar 4 21:10:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 21:10:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 21:10:17 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 21:10:17 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 21:10:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44792 LenP2D= 96829. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 21:10:39 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 21:10:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 21:15:26 2018, MaxMem= 3087007744 cpu: 3441.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.74164576D-01-1.54331903D-01 1.59745594D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025649 -0.000039887 -0.000144914 2 6 -0.000247970 -0.000068215 0.000025928 3 6 -0.000826075 -0.000042550 0.000257107 4 6 -0.000160356 -0.000514357 -0.000424241 5 6 -0.001057059 -0.000109298 -0.000381563 6 6 -0.000234058 -0.000633804 0.000222412 7 6 -0.000353110 -0.000010943 -0.000181252 8 8 0.000002701 0.000016773 -0.000078393 9 14 0.000041711 0.000050491 0.000028725 10 1 0.000001228 -0.000000819 -0.000005424 11 6 -0.000004069 -0.000042126 -0.000005113 12 6 0.000049132 -0.000110031 0.000035051 13 6 0.000042963 -0.000008779 0.000044056 14 6 0.000017855 0.000032219 0.000011167 15 6 0.000091430 -0.000078197 0.000068928 16 6 0.000041217 0.000020802 0.000036852 17 6 0.000114908 -0.000095367 0.000084307 18 6 0.000089892 -0.000054051 0.000060036 19 1 0.000005913 0.000003476 0.000004646 20 1 -0.000000336 0.000003877 -0.000002791 21 1 0.000003110 0.000000958 -0.000001460 22 1 -0.000000115 0.000006575 0.000001188 23 1 -0.000003854 0.000001468 -0.000001317 24 1 0.000002125 0.000007610 0.000005771 25 1 0.000003403 0.000012797 -0.000002579 26 6 -0.000012958 -0.000103311 0.000061089 27 6 -0.000023883 -0.000134736 0.000108518 28 1 0.000048271 0.000021689 0.000015643 29 1 0.000553689 0.000436502 -0.000317018 30 1 0.000483933 0.000313502 0.000279485 31 1 0.000001363 -0.000002080 -0.000003358 32 1 -0.000002726 0.000003116 -0.000005539 33 1 0.000001910 0.000002465 0.000002834 34 1 0.000004409 -0.000000934 -0.000004275 35 1 -0.000000506 0.000003710 0.000002734 36 1 0.000752404 0.000491165 0.000459683 37 1 0.000556363 0.000457891 -0.000318703 38 1 -0.000004500 0.000003005 -0.000004396 39 8 0.000097505 -0.000016850 0.000064077 40 1 -0.000078220 0.000074071 -0.000011424 41 8 -0.000007239 0.000051967 -0.000043371 42 1 -0.000016049 0.000050206 0.000056896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057059 RMS 0.000219723 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 21:15:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 300 Point Number: 242 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438053 -0.285032 -1.240204 2 6 1.574704 -0.405418 0.592770 3 6 2.672436 0.110253 1.282907 4 6 0.585086 -1.058672 1.332433 5 6 2.775040 -0.011581 2.661824 6 6 0.692128 -1.190247 2.709159 7 6 1.785732 -0.664038 3.380772 8 8 -0.335310 -0.527260 -1.202123 9 14 -1.661773 0.370166 -1.318366 10 1 1.130261 0.989635 -1.743848 11 6 1.524065 -1.935607 -2.082654 12 6 3.263064 -0.034992 -1.672651 13 6 -2.336134 0.950729 0.314166 14 6 -3.490017 0.402206 0.878228 15 6 -1.662835 1.946342 1.028855 16 6 -3.956872 0.833463 2.113500 17 6 -2.123405 2.380661 2.263313 18 6 -3.273834 1.823204 2.806661 19 1 -4.030319 -0.366603 0.338486 20 1 -0.761801 2.388920 0.615257 21 1 -4.855032 0.399242 2.535045 22 1 -1.586678 3.151231 2.802480 23 1 -3.636667 2.160927 3.769522 24 1 3.232249 0.302230 -2.717183 25 1 3.779558 0.749257 -1.122349 26 6 2.967719 -2.313376 -2.417147 27 6 3.910500 -1.404895 -1.614126 28 1 1.865019 -0.760979 4.456055 29 1 3.464421 0.618648 0.758070 30 1 -0.278876 -1.464398 0.826261 31 1 3.154782 -3.368693 -2.218132 32 1 3.151585 -2.147899 -3.480851 33 1 3.973600 -1.749007 -0.577048 34 1 1.052751 -2.626909 -1.382886 35 1 0.873189 -1.894338 -2.954288 36 1 3.633370 0.405042 3.170018 37 1 -0.089885 -1.703352 3.256361 38 1 4.920270 -1.428145 -2.026490 39 8 -1.247593 1.672718 -2.238252 40 1 -1.912824 2.354361 -2.356242 41 8 -2.885836 -0.490905 -1.991794 42 1 -2.653871 -1.102817 -2.693827 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10534 NET REACTION COORDINATE UP TO THIS POINT = 26.91253 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. Point Number243 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 21:15:28 2018, MaxMem= 3087007744 cpu: 21.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438178 -0.285214 -1.241081 2 6 0 1.573996 -0.405506 0.591788 3 6 0 2.668459 0.115919 1.282689 4 6 0 0.587310 -1.063665 1.330495 5 6 0 2.770609 -0.005765 2.661611 6 6 0 0.693983 -1.194871 2.707304 7 6 0 1.784138 -0.663242 3.379702 8 8 0 -0.335280 -0.527019 -1.202856 9 14 0 -1.661638 0.370549 -1.318188 10 1 0 1.130905 0.988915 -1.746409 11 6 0 1.523942 -1.936103 -2.082774 12 6 0 3.263774 -0.036281 -1.672120 13 6 0 -2.335436 0.950686 0.314740 14 6 0 -3.489734 0.402812 0.878557 15 6 0 -1.661388 1.945461 1.029869 16 6 0 -3.956268 0.833882 2.114016 17 6 0 -2.121620 2.379577 2.264525 18 6 0 -3.272479 1.822762 2.807619 19 1 0 -4.030606 -0.365329 0.338483 20 1 0 -0.759919 2.387453 0.616552 21 1 0 -4.854743 0.400149 2.535374 22 1 0 -1.584107 3.149287 2.804180 23 1 0 -3.634964 2.160213 3.770709 24 1 0 3.234476 0.300863 -2.716709 25 1 0 3.780566 0.747373 -1.121286 26 6 0 2.967615 -2.314754 -2.416138 27 6 0 3.910176 -1.406636 -1.612508 28 1 0 1.863172 -0.758565 4.455180 29 1 0 3.457655 0.633446 0.758640 30 1 0 -0.274104 -1.471111 0.824218 31 1 0 3.153866 -3.370168 -2.216806 32 1 0 3.152389 -2.149614 -3.479747 33 1 0 3.971935 -1.750356 -0.575204 34 1 0 1.051792 -2.627022 -1.383205 35 1 0 0.873661 -1.894771 -2.954868 36 1 0 3.625961 0.420564 3.171920 37 1 0 -0.085476 -1.708617 3.253917 38 1 0 4.920357 -1.430771 -2.023784 39 8 0 -1.247566 1.673316 -2.237869 40 1 0 -1.912656 2.355527 -2.354540 41 8 0 -2.886165 -0.489911 -1.991549 42 1 0 -2.654789 -1.100484 -2.694771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841827 0.000000 3 C 2.836179 1.395377 0.000000 4 C 2.818327 1.397287 2.392673 0.000000 5 C 4.133336 2.424014 1.388045 2.767276 0.000000 6 C 4.119594 2.423413 2.765187 1.387154 2.393415 7 C 4.649111 2.807678 2.405532 2.406654 1.386022 8 O 1.790276 2.623137 3.951424 2.749005 4.985214 9 Si 3.169358 3.836612 5.057582 3.759024 5.968687 10 H 1.404698 2.758242 3.507367 3.738438 4.807146 11 C 1.855057 3.081965 4.104516 3.645385 5.271581 12 C 1.892238 2.849027 3.018023 4.151467 4.361808 13 C 4.264762 4.147249 5.164564 3.692129 5.700377 14 C 5.408379 5.135852 6.178104 4.356270 6.522125 15 C 4.443021 4.023266 4.707305 3.768535 5.110036 16 C 6.450512 5.868311 6.715175 4.985849 6.801157 17 C 5.662380 4.920601 5.388228 4.479579 5.457237 18 C 6.559408 5.776106 6.366590 5.040965 6.315357 19 H 5.692894 5.610467 6.782374 4.774612 7.196022 20 H 3.927542 3.639834 4.166219 3.772924 4.730157 21 H 7.371038 6.764266 7.632076 5.762850 7.637192 22 H 6.106893 5.244506 5.440641 4.963443 5.379427 23 H 7.538894 6.619797 7.078313 5.845993 6.852220 24 H 2.397426 3.768594 4.043483 5.024867 5.406988 25 H 2.562688 3.022036 2.722978 4.414518 3.987172 26 C 2.799816 3.825574 4.436100 4.611761 5.581557 27 C 2.739766 3.364360 3.498886 4.452003 4.639951 28 H 5.731673 3.890254 3.387907 3.388888 2.146402 29 H 2.986822 2.157645 1.079486 3.383206 2.121773 30 H 2.933211 2.145929 3.374543 1.079057 3.846236 31 H 3.662317 4.378745 4.963354 4.948789 5.938438 32 H 3.380256 4.702194 5.296001 5.558538 6.515990 33 H 3.001659 2.986738 2.938332 3.944479 3.868301 34 H 2.377721 3.018017 4.152629 3.166070 5.117212 35 H 2.417937 3.909878 5.022057 4.374594 6.221864 36 H 4.975851 3.398534 2.139817 3.850608 1.083420 37 H 4.955059 3.396892 3.846925 2.137324 3.377537 38 H 3.748399 4.369269 4.289062 5.491926 5.348363 39 O 3.470252 4.504406 5.491362 4.857063 6.555147 40 H 4.409239 5.334875 6.263536 5.614284 7.257440 41 O 4.393751 5.154977 6.476226 4.840475 7.340666 42 H 4.419306 5.400656 6.755501 5.168688 7.702219 6 7 8 9 10 6 C 0.000000 7 C 1.386790 0.000000 8 O 4.098141 5.050775 0.000000 9 Si 4.919764 5.917116 1.605663 0.000000 10 H 4.979496 5.425251 2.177890 2.892066 0.000000 11 C 4.917632 5.614848 2.493287 4.006638 2.970412 12 C 5.208217 5.301256 3.662544 4.954842 2.367631 13 C 4.416464 5.382346 2.913303 1.859306 4.033028 14 C 4.837395 5.933457 3.891972 2.858088 5.346426 15 C 4.268869 4.919217 3.585636 2.827317 4.052111 16 C 5.108098 6.065938 5.095610 4.154519 6.387976 17 C 4.571690 5.075166 4.864364 4.133232 5.347939 18 C 4.984876 5.663644 5.498411 4.661118 6.389387 19 H 5.349878 6.568791 4.007156 2.982966 5.729044 20 H 4.395238 4.838797 3.461895 2.936703 3.333873 21 H 5.775986 6.776314 5.937975 5.004672 7.382973 22 H 4.906199 5.119734 5.579528 4.972053 5.722443 23 H 5.579175 6.123026 6.545646 5.744022 7.384039 24 H 6.173431 6.340284 3.964884 5.092411 2.416590 25 H 5.287477 5.121958 4.309399 5.458786 2.733098 26 C 5.716048 6.141651 3.946792 5.463179 3.838785 27 C 5.389761 5.476754 4.354933 5.855777 3.671640 28 H 2.147658 1.082583 6.074552 6.857912 6.484567 29 H 3.844206 3.369276 4.424987 5.530776 3.437352 30 H 2.135302 3.379277 2.236981 3.147517 3.825428 31 H 5.918598 6.365887 4.613646 6.163567 4.828586 32 H 6.725689 7.150766 4.469998 5.847941 4.115971 33 H 4.672087 4.648608 4.521350 6.065262 4.116646 34 H 4.348718 5.203657 2.523194 4.043805 3.634993 35 H 5.708094 6.517086 2.530184 3.773345 3.137227 36 H 3.379644 2.147119 5.977292 6.937022 5.544212 37 H 1.081793 2.145714 4.617510 5.264158 5.810294 38 H 6.348314 6.294651 5.395592 6.860413 4.504638 39 O 6.037454 6.797635 2.597112 1.647565 2.523304 40 H 6.709855 7.460615 3.481891 2.253259 3.391271 41 O 5.949256 7.119839 2.670285 1.641119 4.287641 42 H 6.356540 7.536211 2.816876 2.246167 4.426789 11 12 13 14 15 11 C 0.000000 12 C 2.608634 0.000000 13 C 5.382975 6.022697 0.000000 14 C 6.275106 7.232471 1.396589 0.000000 15 C 5.907741 5.956952 1.398330 2.396979 0.000000 16 C 7.437645 8.198843 2.424486 1.389184 2.770822 17 C 7.128409 7.094788 2.426748 2.774931 1.387316 18 C 7.813492 8.139209 2.802323 2.405148 2.402304 19 H 6.259618 7.573558 2.146174 1.083634 3.380970 20 H 5.585295 5.225191 2.153519 3.385165 1.085742 21 H 8.214194 9.154442 3.403119 2.146695 3.853836 22 H 7.707365 7.327146 3.405239 3.857793 2.145542 23 H 8.812342 9.057680 3.885286 3.387343 3.384276 24 H 2.886489 1.098039 6.374628 7.625703 6.380520 25 H 3.635637 1.088397 6.285617 7.548202 5.973085 26 C 1.529281 2.415100 6.800231 7.741934 7.173010 27 C 2.489096 1.516332 6.948304 8.014872 7.018621 28 H 6.651805 6.326705 6.139470 6.541760 5.609548 29 H 4.291324 2.528779 5.818727 6.952250 5.291460 30 H 3.449607 4.561472 3.220832 3.722206 3.693212 31 H 2.175123 3.379876 7.430407 8.243426 7.872959 32 H 2.156145 2.783181 7.357052 8.344309 7.763937 33 H 2.880961 2.154708 6.918855 7.901016 6.926013 34 H 1.090730 3.418812 5.211174 5.909393 5.838825 35 H 1.088633 3.288171 5.393076 6.246059 6.087034 36 H 6.130593 4.878997 6.631950 7.476158 5.905062 37 H 5.578731 6.187086 4.557738 4.657191 4.558747 38 H 3.434308 2.193749 7.986649 9.083790 8.002694 39 O 4.553374 4.857467 2.867310 4.043960 3.305061 40 H 5.504739 5.742985 3.045878 4.093066 3.418408 41 O 4.642072 6.174914 2.774454 3.065740 4.069408 42 H 4.305183 6.099815 3.656014 3.965565 4.912999 16 17 18 19 20 16 C 0.000000 17 C 2.403697 0.000000 18 C 1.387997 1.389054 0.000000 19 H 2.143863 3.858545 3.385134 0.000000 20 H 3.856505 2.137780 3.381214 4.283985 0.000000 21 H 1.083016 3.385477 2.145112 2.468094 4.939518 22 H 3.385938 1.082867 2.147157 4.941411 2.458738 23 H 2.146398 2.146374 1.082964 4.279611 4.273901 24 H 8.679102 7.604045 8.670343 7.909452 5.605326 25 H 8.386493 6.997399 8.144826 8.023929 5.130881 26 C 8.853042 8.357371 9.129373 7.769382 6.723279 27 C 8.988206 8.108598 9.030895 8.242980 6.416667 28 H 6.471693 5.524986 5.979349 7.199892 5.613653 29 H 7.539461 6.036966 7.134948 7.566250 4.569973 30 H 4.531545 4.507282 4.875831 3.945884 3.894568 31 H 9.326525 8.998480 9.670020 8.196048 7.516371 32 H 9.524937 9.018059 9.828004 8.328143 7.257465 33 H 8.761655 7.889982 8.757408 8.172747 6.397827 34 H 7.020618 6.960065 7.487517 5.823250 5.694409 35 H 7.514476 7.381315 8.013538 6.102228 5.810428 36 H 7.666824 6.139689 7.048925 8.201769 5.443758 37 H 4.769350 4.673126 4.777740 5.086082 4.918166 38 H 10.052090 9.082829 10.052387 9.318541 7.335921 39 O 5.194287 4.640509 5.438710 4.305691 2.982535 40 H 5.143904 4.623851 5.364778 4.375059 3.187038 41 O 4.444459 5.189668 5.341321 2.598907 4.427453 42 H 5.344160 6.081916 6.261246 3.410858 5.169246 21 22 23 24 25 21 H 0.000000 22 H 4.281013 0.000000 23 H 2.472193 2.473552 0.000000 24 H 9.645191 7.862091 9.629797 0.000000 25 H 9.384045 7.068111 8.995433 1.744408 0.000000 26 C 9.647666 8.821884 10.094377 2.646320 3.422595 27 C 9.863732 8.393493 9.931293 2.142751 2.213110 28 H 7.082278 5.466337 6.262368 7.378269 6.086150 29 H 8.503362 5.994418 7.855496 3.498353 1.910857 30 H 5.235640 5.194655 5.758793 5.290387 5.014679 31 H 10.046708 9.495367 10.607717 3.705788 4.306630 32 H 10.334270 9.486859 10.826443 2.567840 3.788071 33 H 9.602636 8.142256 9.593978 3.055714 2.563880 34 H 7.707541 7.605781 8.452581 3.887783 4.347569 35 H 8.259784 8.040509 9.055605 3.232797 4.335095 36 H 8.504584 5.892874 7.490391 5.902841 4.308401 37 H 5.263944 5.103664 5.275773 7.120988 6.334080 38 H 10.940328 9.305601 10.939142 2.514138 2.618767 39 O 6.116906 5.264410 6.483807 4.711859 5.233186 40 H 6.032465 5.229760 6.365781 5.553898 6.043165 41 O 5.016029 6.159394 6.386507 6.213970 6.836192 42 H 5.869081 7.031740 7.307209 6.053735 6.877807 26 27 28 29 30 26 C 0.000000 27 C 1.535878 0.000000 28 H 7.131377 6.436386 0.000000 29 H 4.360188 3.160547 4.259634 0.000000 30 H 4.660514 4.842519 4.273120 4.284797 0.000000 31 H 1.090101 2.189209 7.280231 4.997449 4.960366 32 H 1.092097 2.147752 8.158442 5.079620 5.543044 33 H 2.171691 1.094512 5.543943 2.779593 4.479421 34 H 2.198827 3.116453 6.183544 4.583267 2.822561 35 H 2.202557 3.355686 7.561674 5.182572 3.972197 36 H 6.256339 5.129346 2.478816 2.428490 4.929569 37 H 6.468253 6.303850 2.478480 4.925997 2.448556 38 H 2.179121 1.090961 7.195500 3.760635 5.924118 39 O 5.805535 6.039825 7.770949 5.674460 4.495712 40 H 6.755173 6.972077 8.386103 6.441870 5.237606 41 O 6.146305 6.868355 8.011785 7.004964 3.964109 42 H 5.758778 6.660615 8.464672 7.231496 4.264775 31 32 33 34 35 31 H 0.000000 32 H 1.756352 0.000000 33 H 2.447016 3.044246 0.000000 34 H 2.380309 3.005979 3.154147 0.000000 35 H 2.814403 2.352242 3.909342 1.742999 0.000000 36 H 6.605369 7.146661 4.344368 6.055022 7.104468 37 H 6.571370 7.484683 5.579112 4.862072 6.285189 38 H 2.630401 2.400474 1.760688 4.099653 4.178272 39 O 6.694010 5.959585 6.459812 4.950798 4.212474 40 H 7.646712 6.871467 7.392748 5.878540 5.117518 41 O 6.695416 6.436884 7.115356 4.521596 4.127700 42 H 6.254630 5.953166 6.987730 4.217733 3.626087 36 37 38 39 40 36 H 0.000000 37 H 4.279592 0.000000 38 H 5.665531 7.279402 0.000000 39 O 7.388266 6.553445 6.908289 0.000000 40 H 8.059908 7.163144 7.818920 0.959880 0.000000 41 O 8.360512 6.069927 7.863080 2.724927 3.029191 42 H 8.728085 6.508308 7.611974 3.143724 3.551131 41 42 41 O 0.000000 42 H 0.959611 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3809257 0.2140260 0.1583389 Leave Link 202 at Sun Mar 4 21:15:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.1033417602 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032537824 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.1000879778 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.56D-11 GePol: Maximum weight of points = 0.20651 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.52% GePol: Cavity surface area = 389.921 Ang**2 GePol: Cavity volume = 490.096 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152835888 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.0848043890 Hartrees. Leave Link 301 at Sun Mar 4 21:15:29 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44797 LenP2D= 96841. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.34D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 882 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 21:15:32 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 21:15:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000057 0.000046 Rot= 1.000000 0.000019 -0.000011 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46321441753 Leave Link 401 at Sun Mar 4 21:15:41 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1999 301. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-14 for 1230 1155. E= -1479.00579552986 DIIS: error= 2.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00579552986 IErMin= 1 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.67D-03 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -1479.00585203704 Delta-E= -0.000056507179 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00585203704 IErMin= 2 ErrMin= 6.14D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 4.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-01 0.108D+01 Coeff: -0.843D-01 0.108D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.66D-04 DE=-5.65D-05 OVMax= 6.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.07D+00 E= -1479.00585530554 Delta-E= -0.000003268498 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00585530554 IErMin= 3 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.447D+00 0.610D+00 Coeff: -0.575D-01 0.447D+00 0.610D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=8.15D-05 DE=-3.27D-06 OVMax= 4.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.08D+00 8.64D-01 E= -1479.00585607242 Delta-E= -0.000000766884 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00585607242 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02-0.883D-01 0.266D+00 0.825D+00 Coeff: -0.242D-02-0.883D-01 0.266D+00 0.825D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=3.52D-05 DE=-7.67D-07 OVMax= 1.45D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 1.08D+00 1.01D+00 9.21D-01 E= -1479.00585624154 Delta-E= -0.000000169123 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00585624154 IErMin= 5 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.525D-01 0.435D-01 0.233D+00 0.774D+00 Coeff: 0.245D-02-0.525D-01 0.435D-01 0.233D+00 0.774D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.69D-06 DE=-1.69D-07 OVMax= 1.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.08D+00 1.04D+00 9.72D-01 8.79D-01 E= -1479.00585624591 Delta-E= -0.000000004370 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00585624591 IErMin= 6 ErrMin= 8.00D-07 ErrMax= 8.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-10 BMatP= 3.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.184D-01-0.107D-02 0.457D-01 0.378D+00 0.595D+00 Coeff: 0.139D-02-0.184D-01-0.107D-02 0.457D-01 0.378D+00 0.595D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.61D-06 DE=-4.37D-09 OVMax= 5.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 1.08D+00 1.04D+00 9.74D-01 9.35D-01 CP: 7.95D-01 E= -1479.00585624675 Delta-E= -0.000000000832 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00585624675 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 8.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03 0.395D-03-0.699D-02-0.150D-01 0.432D-01 0.224D+00 Coeff-Com: 0.754D+00 Coeff: 0.193D-03 0.395D-03-0.699D-02-0.150D-01 0.432D-01 0.224D+00 Coeff: 0.754D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.18D-07 DE=-8.32D-10 OVMax= 1.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.96D-09 CP: 1.00D+00 1.08D+00 1.04D+00 9.77D-01 9.41D-01 CP: 8.73D-01 9.41D-01 E= -1479.00585624672 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00585624675 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 6.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.207D-02-0.338D-02-0.118D-01-0.162D-01 0.488D-01 Coeff-Com: 0.352D+00 0.628D+00 Coeff: -0.449D-04 0.207D-02-0.338D-02-0.118D-01-0.162D-01 0.488D-01 Coeff: 0.352D+00 0.628D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=2.30D-07 DE= 2.41D-11 OVMax= 5.47D-07 Error on total polarization charges = 0.00940 SCF Done: E(RM062X) = -1479.00585625 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473733358883D+03 PE=-7.585688840541D+03 EE= 2.579864821022D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 21:31:48 2018, MaxMem= 3087007744 cpu: 11538.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 21:31:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55197308D+02 Leave Link 801 at Sun Mar 4 21:31:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 21:31:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 21:31:49 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 21:31:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 21:31:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44797 LenP2D= 96841. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 21:32:11 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 21:32:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 21:36:58 2018, MaxMem= 3087007744 cpu: 3435.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.72482841D-01-1.50890062D-01 1.60831190D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037852 -0.000106136 -0.000179395 2 6 0.000021433 0.000015725 -0.000080211 3 6 0.000081157 0.000793653 -0.000224000 4 6 0.000403989 -0.000185224 0.000040236 5 6 0.000184625 0.000865463 0.000310168 6 6 0.000434681 -0.000053678 -0.000347692 7 6 -0.000062404 0.000037542 -0.000033295 8 8 0.000006037 0.000001096 -0.000066801 9 14 0.000025995 0.000067878 0.000024871 10 1 -0.000002167 -0.000001301 0.000014953 11 6 -0.000020012 -0.000037991 -0.000040851 12 6 0.000058271 -0.000104866 0.000043963 13 6 0.000046155 -0.000011265 0.000031943 14 6 0.000015982 0.000040811 0.000014115 15 6 0.000113819 -0.000073429 0.000079445 16 6 0.000034921 0.000013245 0.000026002 17 6 0.000135082 -0.000096341 0.000100437 18 6 0.000101401 -0.000045861 0.000074222 19 1 -0.000001293 -0.000008855 -0.000001900 20 1 -0.000012607 0.000004556 -0.000003849 21 1 -0.000000521 -0.000002453 -0.000000817 22 1 -0.000015518 0.000005516 -0.000010820 23 1 -0.000006381 0.000005436 -0.000004714 24 1 -0.000009731 0.000002744 -0.000001793 25 1 -0.000000940 0.000003697 -0.000003412 26 6 -0.000015832 -0.000112080 0.000055599 27 6 -0.000035784 -0.000149997 0.000109867 28 1 -0.000024790 -0.000013545 -0.000005109 29 1 -0.000391773 -0.000348402 0.000245504 30 1 -0.000276389 -0.000120718 -0.000157412 31 1 0.000003358 0.000006975 -0.000001025 32 1 -0.000001320 0.000007992 -0.000000940 33 1 0.000004179 0.000009021 -0.000002328 34 1 0.000004410 0.000005582 0.000003284 35 1 0.000001643 0.000001179 0.000004429 36 1 -0.000482555 -0.000343240 -0.000310728 37 1 -0.000350435 -0.000246580 0.000228525 38 1 0.000003121 0.000011092 -0.000004997 39 8 -0.000005196 0.000102479 0.000061058 40 1 0.000025241 -0.000029635 -0.000001344 41 8 -0.000036743 0.000127278 0.000053341 42 1 0.000009042 -0.000037362 -0.000038527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865463 RMS 0.000166223 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 21:36:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 300 Point Number: 243 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438178 -0.285214 -1.241081 2 6 1.573996 -0.405506 0.591788 3 6 2.668459 0.115919 1.282689 4 6 0.587310 -1.063665 1.330495 5 6 2.770609 -0.005765 2.661611 6 6 0.693983 -1.194871 2.707304 7 6 1.784138 -0.663242 3.379702 8 8 -0.335280 -0.527019 -1.202856 9 14 -1.661638 0.370549 -1.318188 10 1 1.130905 0.988915 -1.746409 11 6 1.523942 -1.936103 -2.082774 12 6 3.263774 -0.036281 -1.672120 13 6 -2.335436 0.950686 0.314740 14 6 -3.489734 0.402812 0.878557 15 6 -1.661388 1.945461 1.029869 16 6 -3.956268 0.833882 2.114016 17 6 -2.121620 2.379577 2.264525 18 6 -3.272479 1.822762 2.807619 19 1 -4.030606 -0.365329 0.338483 20 1 -0.759919 2.387453 0.616552 21 1 -4.854743 0.400149 2.535374 22 1 -1.584107 3.149287 2.804180 23 1 -3.634964 2.160213 3.770709 24 1 3.234476 0.300863 -2.716709 25 1 3.780566 0.747373 -1.121286 26 6 2.967615 -2.314754 -2.416138 27 6 3.910176 -1.406636 -1.612508 28 1 1.863172 -0.758565 4.455180 29 1 3.457655 0.633446 0.758640 30 1 -0.274104 -1.471111 0.824218 31 1 3.153866 -3.370168 -2.216806 32 1 3.152389 -2.149614 -3.479747 33 1 3.971935 -1.750356 -0.575204 34 1 1.051792 -2.627022 -1.383205 35 1 0.873661 -1.894771 -2.954868 36 1 3.625961 0.420564 3.171920 37 1 -0.085476 -1.708617 3.253917 38 1 4.920357 -1.430771 -2.023784 39 8 -1.247566 1.673316 -2.237869 40 1 -1.912656 2.355527 -2.354540 41 8 -2.886165 -0.489911 -1.991549 42 1 -2.654789 -1.100484 -2.694771 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10709 NET REACTION COORDINATE UP TO THIS POINT = 27.01962 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. Point Number244 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 21:36:58 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438359 -0.285857 -1.242052 2 6 0 1.573247 -0.404852 0.590845 3 6 0 2.664413 0.122753 1.282772 4 6 0 0.588957 -1.067562 1.328625 5 6 0 2.765999 0.001766 2.661858 6 6 0 0.695253 -1.198781 2.705411 7 6 0 1.782368 -0.662056 3.378835 8 8 0 -0.335250 -0.527053 -1.203967 9 14 0 -1.661365 0.371035 -1.318047 10 1 0 1.131697 0.988117 -1.748006 11 6 0 1.523731 -1.936948 -2.083185 12 6 0 3.264395 -0.037962 -1.671720 13 6 0 -2.334483 0.950398 0.315440 14 6 0 -3.489275 0.403144 0.878870 15 6 0 -1.659671 1.944250 1.031172 16 6 0 -3.955537 0.833908 2.114538 17 6 0 -2.119604 2.378032 2.266055 18 6 0 -3.270957 1.821841 2.808766 19 1 0 -4.030724 -0.364307 0.338348 20 1 0 -0.758220 2.386158 0.617846 21 1 0 -4.854468 0.400716 2.535527 22 1 0 -1.581978 3.147497 2.805808 23 1 0 -3.633534 2.159351 3.771790 24 1 0 3.236171 0.299066 -2.716386 25 1 0 3.781296 0.745349 -1.120502 26 6 0 2.967428 -2.316353 -2.415531 27 6 0 3.909852 -1.408723 -1.611222 28 1 0 1.861093 -0.758262 4.454242 29 1 0 3.451777 0.640612 0.759206 30 1 0 -0.270707 -1.478567 0.821362 31 1 0 3.153059 -3.371841 -2.216227 32 1 0 3.153043 -2.151047 -3.478959 33 1 0 3.970680 -1.752042 -0.573734 34 1 0 1.051016 -2.627396 -1.383534 35 1 0 0.873847 -1.895627 -2.955552 36 1 0 3.619190 0.428805 3.172002 37 1 0 -0.082414 -1.717494 3.251568 38 1 0 4.920336 -1.433320 -2.021724 39 8 0 -1.247233 1.674351 -2.236968 40 1 0 -1.912461 2.356259 -2.353802 41 8 0 -2.886482 -0.488570 -1.991476 42 1 0 -2.655708 -1.099027 -2.694967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841702 0.000000 3 C 2.836355 1.395626 0.000000 4 C 2.817965 1.397258 2.393004 0.000000 5 C 4.133506 2.424271 1.388105 2.767758 0.000000 6 C 4.119236 2.423342 2.765491 1.387104 2.393992 7 C 4.648922 2.807628 2.405703 2.406663 1.386451 8 O 1.790339 2.622717 3.950202 2.749605 4.984174 9 Si 3.169475 3.835177 5.053539 3.760103 5.964692 10 H 1.404650 2.757817 3.504809 3.739791 4.805281 11 C 1.854965 3.082240 4.107699 3.642813 5.274208 12 C 1.892214 2.848471 3.019078 4.149712 4.362324 13 C 4.264792 4.145227 5.158458 3.693942 5.693900 14 C 5.408753 5.134681 6.173300 4.358582 6.516794 15 C 4.442828 4.020439 4.698815 3.770387 5.100876 16 C 6.450944 5.867165 6.709792 4.988554 6.794929 17 C 5.662352 4.918122 5.379587 4.481874 5.447239 18 C 6.559663 5.774396 6.359574 5.043649 6.307067 19 H 5.693389 5.609803 6.778939 4.776679 7.192228 20 H 3.927321 3.636786 4.156868 3.774689 4.720533 21 H 7.371646 6.763598 7.627597 5.765703 7.631948 22 H 6.107007 5.242203 5.431441 4.966060 5.368543 23 H 7.539347 6.618468 7.071568 5.849055 6.844059 24 H 2.397483 3.768102 4.043668 5.023696 5.406935 25 H 2.562717 3.021118 2.722275 4.413150 3.986225 26 C 2.799646 3.825686 4.440552 4.608179 5.585171 27 C 2.739597 3.364012 3.503104 4.448307 4.642962 28 H 5.731461 3.890192 3.388175 3.388728 2.146890 29 H 2.986173 2.156436 1.078073 3.381986 2.120967 30 H 2.932771 2.146199 3.375211 1.079473 3.847128 31 H 3.662309 4.379324 4.969301 4.944724 5.943631 32 H 3.379767 4.701941 5.299340 5.555298 6.518745 33 H 3.001499 2.986443 2.944112 3.939991 3.872486 34 H 2.377573 3.018377 4.156387 3.162655 5.120435 35 H 2.417874 3.910051 5.024278 4.372759 6.223795 36 H 4.975001 3.397534 2.138798 3.849605 1.081917 37 H 4.955296 3.397601 3.848081 2.137957 3.378916 38 H 3.748162 4.368783 4.293046 5.488120 5.351316 39 O 3.470544 4.502746 5.486073 4.858305 6.549967 40 H 4.409621 5.333371 6.257875 5.616040 7.251790 41 O 4.393970 5.154083 6.473550 4.841175 7.337880 42 H 4.419682 5.400232 6.754172 5.168959 7.700794 6 7 8 9 10 6 C 0.000000 7 C 1.386865 0.000000 8 O 4.098340 5.050209 0.000000 9 Si 4.919978 5.915004 1.605664 0.000000 10 H 4.980555 5.425029 2.177993 2.892550 0.000000 11 C 4.915477 5.614794 2.493319 4.007126 2.970192 12 C 5.206464 5.300378 3.662710 4.955348 2.367923 13 C 4.417039 5.378928 2.913485 1.859309 4.034060 14 C 4.838667 5.930827 3.892474 2.858099 5.347528 15 C 4.269355 4.914467 3.585705 2.827338 4.053364 16 C 5.109874 6.062995 5.096192 4.154529 6.389286 17 C 4.572751 5.070089 4.864617 4.133256 5.349347 18 C 4.986549 5.659578 5.498882 4.661138 6.390823 19 H 5.351093 6.566982 4.007711 2.982990 5.729966 20 H 4.395714 4.834177 3.461894 2.936677 3.335200 21 H 5.778119 6.774087 5.938679 5.004680 7.384298 22 H 4.907749 5.114673 5.579870 4.972044 5.724000 23 H 5.581453 6.119375 6.546266 5.744037 7.385618 24 H 6.172170 6.339481 3.965467 5.093760 2.416891 25 H 5.285916 5.120599 4.309516 5.459093 2.733692 26 C 5.712775 6.141315 3.946792 5.463721 3.838623 27 C 5.386190 5.475799 4.354778 5.855933 3.671743 28 H 2.147475 1.082568 6.073937 6.855825 6.484577 29 H 3.843111 3.368431 4.422563 5.525565 3.433605 30 H 2.135649 3.379715 2.238639 3.151512 3.827913 31 H 5.914855 6.366039 4.613652 6.163970 4.828495 32 H 6.722646 7.150188 4.470026 5.848843 4.115385 33 H 4.667687 4.647534 4.520931 6.064765 4.116699 34 H 4.345915 5.203614 2.522978 4.043746 3.634732 35 H 5.706486 6.517021 2.530407 3.774451 3.136978 36 H 3.378779 2.146316 5.974978 6.931676 5.541383 37 H 1.082644 2.146523 4.618752 5.266537 5.812928 38 H 6.344457 6.293467 5.395482 6.860732 4.504671 39 O 6.037818 6.795184 2.597111 1.647591 2.523749 40 H 6.710747 7.458225 3.481840 2.253210 3.392005 41 O 5.949283 7.118181 2.670288 1.641139 4.287848 42 H 6.356334 7.535154 2.816871 2.246266 4.426889 11 12 13 14 15 11 C 0.000000 12 C 2.608709 0.000000 13 C 5.382935 6.022715 0.000000 14 C 6.275351 7.232713 1.396598 0.000000 15 C 5.907366 5.956611 1.398351 2.397010 0.000000 16 C 7.437802 8.198983 2.424487 1.389184 2.770837 17 C 7.128032 7.094403 2.426770 2.774971 1.387315 18 C 7.813367 8.139069 2.802332 2.405174 2.402304 19 H 6.260111 7.574010 2.146207 1.083656 3.381025 20 H 5.584991 5.224931 2.153477 3.385135 1.085696 21 H 8.214536 9.154742 3.403125 2.146688 3.853869 22 H 7.707092 7.326850 3.405207 3.857764 2.145500 23 H 8.812365 9.057671 3.885287 3.387338 3.384285 24 H 2.886721 1.098049 6.375609 7.626816 6.381230 25 H 3.635667 1.088395 6.285438 7.548232 5.972536 26 C 1.529269 2.415060 6.800010 7.741948 7.172347 27 C 2.489045 1.516332 6.947604 8.014394 7.017426 28 H 6.651396 6.325780 6.136128 6.539005 5.605066 29 H 4.294224 2.530805 5.811515 6.946144 5.282077 30 H 3.444781 4.559358 3.227228 3.728716 3.699854 31 H 2.175162 3.379886 7.429954 8.243224 7.872026 32 H 2.156080 2.782740 7.357267 8.344757 7.763695 33 H 2.881005 2.154642 6.917289 7.899735 6.923810 34 H 1.090728 3.418664 5.210444 5.909052 5.837686 35 H 1.088614 3.288444 5.393759 6.246917 6.087474 36 H 6.132269 4.879077 6.624064 7.469229 5.894582 37 H 5.575612 6.185525 4.561832 4.661921 4.563581 38 H 3.434289 2.193551 7.986041 9.083370 8.001540 39 O 4.554489 4.858632 2.867230 4.043658 3.305101 40 H 5.505659 5.744333 3.046211 4.092819 3.419313 41 O 4.642864 6.175644 2.774382 3.065518 4.069408 42 H 4.306286 6.100862 3.655938 3.965308 4.913018 16 17 18 19 20 16 C 0.000000 17 C 2.403731 0.000000 18 C 1.388024 1.389063 0.000000 19 H 2.143880 3.858608 3.385181 0.000000 20 H 3.856475 2.137762 3.381188 4.283977 0.000000 21 H 1.083035 3.385539 2.145171 2.468078 4.939507 22 H 3.385901 1.082798 2.147097 4.941405 2.458737 23 H 2.146385 2.146402 1.082955 4.279618 4.273901 24 H 8.680123 7.604679 8.671151 7.910703 5.606088 25 H 8.386412 6.996789 8.144462 8.024166 5.130431 26 C 8.852859 8.356579 9.128821 7.769715 6.722756 27 C 8.987493 8.107228 9.029776 8.242838 6.415666 28 H 6.468571 5.520005 5.975154 7.197867 5.609467 29 H 7.532767 6.027397 7.126791 7.561402 4.559714 30 H 4.538482 4.514301 4.883028 3.951279 3.900665 31 H 9.326092 8.997381 9.669171 8.196210 7.515626 32 H 9.525181 9.017680 9.827874 8.328912 7.257274 33 H 8.760071 7.887551 8.755298 8.171913 6.395862 34 H 7.020165 6.958926 7.486691 5.823275 5.693381 35 H 7.515259 7.381741 8.014133 6.103240 5.810895 36 H 7.658905 6.128130 7.038936 8.196328 5.432924 37 H 4.775308 4.679179 4.784326 5.089903 4.922720 38 H 10.051373 9.081421 10.051218 9.318487 7.334967 39 O 5.193925 4.640411 5.438441 4.305369 2.982577 40 H 5.143712 4.624550 5.364999 4.374493 3.188080 41 O 4.444230 5.189613 5.341174 2.598617 4.427428 42 H 5.343887 6.081866 6.261076 3.410496 5.169305 21 22 23 24 25 21 H 0.000000 22 H 4.281010 0.000000 23 H 2.472210 2.473547 0.000000 24 H 9.646313 7.862744 9.630676 0.000000 25 H 9.384122 7.067597 8.995200 1.744469 0.000000 26 C 9.647668 8.821176 10.093937 2.646348 3.422500 27 C 9.863210 8.392228 9.930289 2.142843 2.212998 28 H 7.079792 5.461413 6.258525 7.377444 6.084883 29 H 8.497445 5.984291 7.847538 3.498982 1.911244 30 H 5.242226 5.201723 5.766114 5.289030 5.013519 31 H 10.046484 9.494376 10.606992 3.705755 4.306570 32 H 10.334688 9.486479 10.826381 2.567389 3.787629 33 H 9.601307 8.139950 9.592009 3.055733 2.563549 34 H 7.707350 7.604777 8.451942 3.887875 4.347300 35 H 8.260674 8.040985 9.056294 3.233335 4.335369 36 H 8.497574 5.880266 7.480410 5.902257 4.307211 37 H 5.269917 5.110336 5.283087 7.120112 6.333155 38 H 10.939791 9.304248 10.938043 2.513986 2.618437 39 O 6.116453 5.264200 6.483427 4.714039 5.234085 40 H 6.032005 5.230377 6.365826 5.556251 6.044413 41 O 5.015731 6.159273 6.386299 6.215524 6.836696 42 H 5.868717 7.031670 7.306991 6.055524 6.878640 26 27 28 29 30 26 C 0.000000 27 C 1.535861 0.000000 28 H 7.130597 6.435089 0.000000 29 H 4.365455 3.166787 4.259157 0.000000 30 H 4.654555 4.837295 4.273316 4.283885 0.000000 31 H 1.090062 2.189199 7.279775 5.004219 4.953141 32 H 1.092088 2.147613 8.157491 5.083762 5.537785 33 H 2.171907 1.094509 5.542427 2.787611 4.473303 34 H 2.198726 3.116078 6.183002 4.586377 2.815729 35 H 2.202660 3.355834 7.561303 5.184366 3.968504 36 H 6.259490 5.132273 2.478744 2.427853 4.928983 37 H 6.463450 6.299227 2.478663 4.925753 2.449171 38 H 2.179147 1.090960 7.193942 3.767151 5.918793 39 O 5.806976 6.040897 7.768628 5.668013 4.499764 40 H 6.756511 6.973224 8.383878 6.435007 5.242415 41 O 6.147266 6.868874 8.009962 7.001059 3.966665 42 H 5.760176 6.661606 8.463380 7.229041 4.265777 31 32 33 34 35 31 H 0.000000 32 H 1.756368 0.000000 33 H 2.447455 3.044350 0.000000 34 H 2.380370 3.006032 3.153800 0.000000 35 H 2.814359 2.352431 3.909481 1.743018 0.000000 36 H 6.610234 7.149000 4.348582 6.057127 7.105406 37 H 6.565206 7.480384 5.573302 4.857650 6.282874 38 H 2.630392 2.400414 1.760712 4.099358 4.178496 39 O 6.695301 5.961430 6.460118 4.951295 4.214272 40 H 7.647846 6.873218 7.393113 5.878812 5.119000 41 O 6.696254 6.438346 7.115266 4.521953 4.129083 42 H 6.255930 5.955081 6.988210 4.218480 3.627704 36 37 38 39 40 36 H 0.000000 37 H 4.279580 0.000000 38 H 5.668799 7.274330 0.000000 39 O 7.381762 6.556329 6.909620 0.000000 40 H 8.052872 7.166918 7.820377 0.959780 0.000000 41 O 8.356246 6.071455 7.863833 2.725001 3.028704 42 H 8.725247 6.508888 7.613242 3.144073 3.550749 41 42 41 O 0.000000 42 H 0.959591 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3809459 0.2140755 0.1583990 Leave Link 202 at Sun Mar 4 21:36:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.1762754045 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032547426 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.1730206620 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.97D-10 GePol: Maximum weight of points = 0.20650 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.68% GePol: Cavity surface area = 389.947 Ang**2 GePol: Cavity volume = 490.104 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152843533 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.1577363087 Hartrees. Leave Link 301 at Sun Mar 4 21:36:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44798 LenP2D= 96844. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.35D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 21:37:02 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 21:37:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000014 -0.000074 0.000020 Rot= 1.000000 0.000004 -0.000010 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46326607827 Leave Link 401 at Sun Mar 4 21:37:11 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2190 60. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 7.77D-15 for 1203 1182. E= -1479.00583813345 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00583813345 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 3.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=1.58D-03 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -1479.00588213149 Delta-E= -0.000043998041 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00588213149 IErMin= 2 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-01 0.110D+01 Coeff: -0.951D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.60D-04 DE=-4.40D-05 OVMax= 4.44D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -1479.00588474577 Delta-E= -0.000002614276 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00588474577 IErMin= 3 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.364D+00 0.685D+00 Coeff: -0.493D-01 0.364D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=6.58D-05 DE=-2.61D-06 OVMax= 2.76D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.10D+00 8.57D-01 E= -1479.00588506180 Delta-E= -0.000000316028 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00588506180 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-04-0.994D-01 0.348D+00 0.751D+00 Coeff: -0.375D-04-0.994D-01 0.348D+00 0.751D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=2.55D-05 DE=-3.16D-07 OVMax= 1.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.10D+00 1.01D+00 8.50D-01 E= -1479.00588518527 Delta-E= -0.000000123473 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00588518527 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.618D-01 0.996D-01 0.293D+00 0.667D+00 Coeff: 0.279D-02-0.618D-01 0.996D-01 0.293D+00 0.667D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=5.94D-06 DE=-1.23D-07 OVMax= 1.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.32D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.86D-01 8.17D-01 E= -1479.00588518967 Delta-E= -0.000000004398 Rises=F Damp=F DIIS: error= 6.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00588518967 IErMin= 6 ErrMin= 6.84D-07 ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.159D-01 0.314D-02 0.410D-01 0.288D+00 0.683D+00 Coeff: 0.123D-02-0.159D-01 0.314D-02 0.410D-01 0.288D+00 0.683D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=2.34D-06 DE=-4.40D-09 OVMax= 5.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.84D-01 8.62D-01 CP: 9.00D-01 E= -1479.00588519010 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00588519010 IErMin= 7 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03 0.143D-02-0.108D-01-0.189D-01 0.327D-01 0.259D+00 Coeff-Com: 0.736D+00 Coeff: 0.144D-03 0.143D-02-0.108D-01-0.189D-01 0.327D-01 0.259D+00 Coeff: 0.736D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.32D-07 DE=-4.29D-10 OVMax= 2.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.90D-01 8.74D-01 CP: 9.55D-01 8.71D-01 E= -1479.00588519037 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00588519037 IErMin= 8 ErrMin= 7.33D-08 ErrMax= 7.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.238D-02-0.570D-02-0.135D-01-0.130D-01 0.574D-01 Coeff-Com: 0.355D+00 0.618D+00 Coeff: -0.534D-04 0.238D-02-0.570D-02-0.135D-01-0.130D-01 0.574D-01 Coeff: 0.355D+00 0.618D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.29D-07 DE=-2.78D-10 OVMax= 8.87D-07 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00588519 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0036 KE= 1.473734052139D+03 PE=-7.585836984963D+03 EE= 2.579939311326D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 21:53:22 2018, MaxMem= 3087007744 cpu: 11587.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 21:53:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55137772D+02 Leave Link 801 at Sun Mar 4 21:53:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 21:53:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 21:53:23 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 21:53:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 21:53:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44798 LenP2D= 96844. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Sun Mar 4 21:53:45 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 21:53:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 21:58:32 2018, MaxMem= 3087007744 cpu: 3436.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.74049497D-01-1.53348304D-01 1.59604276D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000031296 -0.000060395 -0.000120745 2 6 0.000067104 0.000143804 0.000076158 3 6 -0.000668593 0.000022561 0.000143783 4 6 0.000189780 -0.000231496 -0.000136104 5 6 -0.000765029 0.000020615 -0.000127221 6 6 0.000128715 -0.000290294 -0.000013367 7 6 0.000000935 0.000237299 -0.000192292 8 8 -0.000009966 0.000004150 -0.000078958 9 14 0.000037340 0.000054954 0.000028037 10 1 0.000001577 0.000004718 -0.000012127 11 6 -0.000002452 -0.000045355 -0.000002966 12 6 0.000039826 -0.000087109 0.000027609 13 6 0.000052144 -0.000011365 0.000044738 14 6 0.000030988 0.000021972 0.000017947 15 6 0.000065463 -0.000077488 0.000065725 16 6 0.000043139 0.000015319 0.000039417 17 6 0.000075737 -0.000101843 0.000062411 18 6 0.000077968 -0.000049576 0.000043678 19 1 0.000005225 0.000007045 0.000002163 20 1 0.000024149 0.000003918 -0.000002659 21 1 0.000010574 0.000005499 -0.000001841 22 1 0.000027228 0.000017579 0.000025235 23 1 0.000005222 -0.000002107 0.000009221 24 1 0.000008999 -0.000003705 0.000003330 25 1 -0.000002006 -0.000007689 0.000004397 26 6 -0.000007820 -0.000078429 0.000050240 27 6 -0.000022604 -0.000107540 0.000086622 28 1 0.000012762 0.000005308 0.000003635 29 1 0.000278761 0.000273267 -0.000205855 30 1 -0.000050926 -0.000045833 -0.000040226 31 1 -0.000001651 -0.000016893 0.000001732 32 1 0.000002295 -0.000003367 -0.000010558 33 1 -0.000006478 -0.000008092 -0.000000022 34 1 -0.000003105 -0.000002437 -0.000002518 35 1 -0.000001608 -0.000002571 -0.000004956 36 1 0.000246733 0.000195969 0.000190685 37 1 0.000075011 0.000048608 -0.000048898 38 1 0.000006261 -0.000011206 0.000000578 39 8 0.000061602 0.000013426 0.000067989 40 1 -0.000043320 0.000047700 -0.000007919 41 8 -0.000041935 0.000144912 0.000064961 42 1 0.000020657 -0.000043833 -0.000051060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765029 RMS 0.000123625 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 21:58:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 300 Point Number: 244 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438359 -0.285857 -1.242052 2 6 1.573247 -0.404852 0.590845 3 6 2.664413 0.122753 1.282772 4 6 0.588957 -1.067562 1.328625 5 6 2.765999 0.001766 2.661858 6 6 0.695253 -1.198781 2.705411 7 6 1.782368 -0.662056 3.378835 8 8 -0.335250 -0.527053 -1.203967 9 14 -1.661365 0.371035 -1.318047 10 1 1.131697 0.988117 -1.748006 11 6 1.523731 -1.936948 -2.083185 12 6 3.264395 -0.037962 -1.671720 13 6 -2.334483 0.950398 0.315440 14 6 -3.489275 0.403144 0.878870 15 6 -1.659671 1.944250 1.031172 16 6 -3.955537 0.833908 2.114538 17 6 -2.119604 2.378032 2.266055 18 6 -3.270957 1.821841 2.808766 19 1 -4.030724 -0.364307 0.338348 20 1 -0.758220 2.386158 0.617846 21 1 -4.854468 0.400716 2.535527 22 1 -1.581978 3.147497 2.805808 23 1 -3.633534 2.159351 3.771790 24 1 3.236171 0.299066 -2.716386 25 1 3.781296 0.745349 -1.120502 26 6 2.967428 -2.316353 -2.415531 27 6 3.909852 -1.408723 -1.611222 28 1 1.861093 -0.758262 4.454242 29 1 3.451777 0.640612 0.759206 30 1 -0.270707 -1.478567 0.821362 31 1 3.153059 -3.371841 -2.216227 32 1 3.153043 -2.151047 -3.478959 33 1 3.970680 -1.752042 -0.573734 34 1 1.051016 -2.627396 -1.383534 35 1 0.873847 -1.895627 -2.955552 36 1 3.619190 0.428805 3.172002 37 1 -0.082414 -1.717494 3.251568 38 1 4.920336 -1.433320 -2.021724 39 8 -1.247233 1.674351 -2.236968 40 1 -1.912461 2.356259 -2.353802 41 8 -2.886482 -0.488570 -1.991476 42 1 -2.655708 -1.099027 -2.694967 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10835 NET REACTION COORDINATE UP TO THIS POINT = 27.12796 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. Point Number245 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 21:58:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438547 -0.286126 -1.242942 2 6 0 1.572472 -0.403927 0.590011 3 6 0 2.659938 0.128530 1.282522 4 6 0 0.591127 -1.072559 1.326597 5 6 0 2.760983 0.007438 2.661601 6 6 0 0.697021 -1.203056 2.703487 7 6 0 1.780562 -0.660067 3.377762 8 8 0 -0.335219 -0.526949 -1.204896 9 14 0 -1.661134 0.371477 -1.317812 10 1 0 1.132439 0.987339 -1.750569 11 6 0 1.523615 -1.937640 -2.083245 12 6 0 3.265150 -0.039440 -1.671223 13 6 0 -2.333580 0.950265 0.316125 14 6 0 -3.488748 0.403590 0.879280 15 6 0 -1.658111 1.943286 1.032314 16 6 0 -3.954759 0.834134 2.115113 17 6 0 -2.117774 2.376818 2.267387 18 6 0 -3.269534 1.821230 2.809797 19 1 0 -4.030648 -0.363253 0.338416 20 1 0 -0.756206 2.384706 0.619276 21 1 0 -4.853925 0.401342 2.535916 22 1 0 -1.579341 3.145481 2.807718 23 1 0 -3.631776 2.158456 3.773065 24 1 0 3.238416 0.297573 -2.715916 25 1 0 3.782315 0.743201 -1.119376 26 6 0 2.967269 -2.317808 -2.414776 27 6 0 3.909546 -1.410662 -1.609825 28 1 0 1.859044 -0.755459 4.453277 29 1 0 3.444516 0.654189 0.759483 30 1 0 -0.265866 -1.489304 0.818067 31 1 0 3.152160 -3.373444 -2.215413 32 1 0 3.153615 -2.152588 -3.478115 33 1 0 3.969087 -1.753743 -0.572188 34 1 0 1.050322 -2.627681 -1.383592 35 1 0 0.874090 -1.896432 -2.955898 36 1 0 3.611326 0.440960 3.173307 37 1 0 -0.078177 -1.726015 3.248969 38 1 0 4.920434 -1.436116 -2.019340 39 8 0 -1.247027 1.675109 -2.236325 40 1 0 -1.912295 2.357162 -2.352828 41 8 0 -2.886791 -0.487406 -1.991201 42 1 0 -2.656427 -1.097105 -2.695633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841610 0.000000 3 C 2.835789 1.394871 0.000000 4 C 2.817646 1.397378 2.392600 0.000000 5 C 4.132852 2.423482 1.388068 2.767111 0.000000 6 C 4.118849 2.423180 2.765015 1.387108 2.393113 7 C 4.648409 2.807217 2.405248 2.406695 1.385523 8 O 1.790444 2.622234 3.948147 2.750321 4.982152 9 Si 3.169553 3.833698 5.049002 3.761757 5.960148 10 H 1.404671 2.758181 3.502919 3.742346 4.804124 11 C 1.854951 3.082362 4.109583 3.639357 5.275222 12 C 1.892289 2.848015 3.019785 4.147850 4.362309 13 C 4.264774 4.143198 5.152125 3.696861 5.687245 14 C 5.409045 5.133392 6.168031 4.361708 6.510971 15 C 4.442562 4.017674 4.690574 3.773724 5.092198 16 C 6.451299 5.865919 6.704126 4.992226 6.788466 17 C 5.662252 4.915694 5.371339 4.485692 5.437981 18 C 6.559852 5.772676 6.352672 5.047633 6.299122 19 H 5.693746 5.608913 6.774742 4.779166 7.187549 20 H 3.926594 3.633190 4.147320 3.777339 4.710957 21 H 7.372081 6.762660 7.622569 5.769179 7.626124 22 H 6.106670 5.239318 5.422149 4.969559 5.357899 23 H 7.539528 6.616784 7.064635 5.852997 6.835905 24 H 2.397892 3.767841 4.043602 5.022680 5.406460 25 H 2.562817 3.020151 2.721518 4.411740 3.985003 26 C 2.799629 3.825852 4.443989 4.603756 5.587390 27 C 2.739530 3.363734 3.506608 4.443961 4.644920 28 H 5.730968 3.889798 3.387707 3.388848 2.146068 29 H 2.986270 2.157054 1.079560 3.383061 2.122159 30 H 2.932647 2.146984 3.375417 1.080147 3.847164 31 H 3.662473 4.379937 4.974099 4.939514 5.947155 32 H 3.379518 4.701859 5.301970 5.551403 6.520428 33 H 3.001240 2.986046 2.949029 3.934464 3.875392 34 H 2.377684 3.018746 4.158813 3.158226 5.121894 35 H 2.417833 3.910086 5.025328 4.370194 6.224257 36 H 4.975226 3.397673 2.139584 3.850023 1.082991 37 H 4.954896 3.397443 3.847535 2.137870 3.377971 38 H 3.748174 4.368407 4.296539 5.483645 5.353343 39 O 3.470671 4.501126 5.480744 4.860340 6.544841 40 H 4.409871 5.331746 6.252030 5.618566 7.246049 41 O 4.394195 5.153120 6.470149 4.842117 7.334220 42 H 4.420047 5.399957 6.752158 5.169676 7.698591 6 7 8 9 10 6 C 0.000000 7 C 1.386919 0.000000 8 O 4.098548 5.049258 0.000000 9 Si 4.920456 5.912509 1.605605 0.000000 10 H 4.982573 5.425291 2.178268 2.893201 0.000000 11 C 4.912807 5.614339 2.493353 4.007560 2.969713 12 C 5.204553 5.299191 3.663030 4.956009 2.368338 13 C 4.418238 5.375216 2.913609 1.859282 4.035578 14 C 4.840424 5.927850 3.892870 2.858045 5.349041 15 C 4.270706 4.909485 3.585696 2.827310 4.055298 16 C 5.112277 6.059771 5.096673 4.154484 6.391131 17 C 4.574795 5.064842 4.864783 4.133227 5.351496 18 C 4.989105 5.655341 5.499264 4.661104 6.392940 19 H 5.352540 6.564745 4.008093 2.982871 5.731094 20 H 4.396344 4.828569 3.461585 2.936715 3.337032 21 H 5.780585 6.771388 5.939200 5.004600 7.386061 22 H 4.909426 5.108434 5.579934 4.972101 5.726195 23 H 5.584106 6.115042 6.546662 5.744019 7.387814 24 H 6.170940 6.338401 3.966597 5.095660 2.417191 25 H 5.284055 5.118635 4.309836 5.459733 2.734931 26 C 5.709055 6.140836 3.946823 5.464220 3.838199 27 C 5.382200 5.474668 4.354647 5.856088 3.671858 28 H 2.147652 1.082586 6.073050 6.853255 6.484829 29 H 3.844118 3.369183 4.420438 5.519305 3.428855 30 H 2.136328 3.380465 2.241275 3.157729 3.832351 31 H 5.910488 6.366106 4.613620 6.164245 4.828228 32 H 6.719276 7.149542 4.470145 5.849754 4.114451 33 H 4.662587 4.646275 4.520221 6.063984 4.116878 34 H 4.342648 5.203388 2.522842 4.043670 3.634527 35 H 5.704450 6.516558 2.530596 3.775459 3.136191 36 H 3.378861 2.146104 5.973335 6.926313 5.539672 37 H 1.082575 2.146565 4.619605 5.268844 5.815777 38 H 6.340081 6.292039 5.395535 6.861237 4.504917 39 O 6.038617 6.792445 2.596979 1.647606 2.524053 40 H 6.711930 7.455234 3.481812 2.253283 3.392571 41 O 5.949450 7.116161 2.670272 1.641148 4.288005 42 H 6.356676 7.534189 2.816981 2.246272 4.426462 11 12 13 14 15 11 C 0.000000 12 C 2.608806 0.000000 13 C 5.382836 6.022861 0.000000 14 C 6.275484 7.233013 1.396570 0.000000 15 C 5.906917 5.956409 1.398312 2.396939 0.000000 16 C 7.437844 8.199180 2.424472 1.389178 2.770788 17 C 7.127570 7.094140 2.426736 2.774895 1.387316 18 C 7.813145 8.139025 2.802318 2.405130 2.402296 19 H 6.260430 7.574443 2.146128 1.083623 3.380910 20 H 5.584253 5.224383 2.153516 3.385146 1.085765 21 H 8.214651 9.154981 3.403075 2.146661 3.853782 22 H 7.706359 7.326235 3.405273 3.857807 2.145586 23 H 8.812061 9.057516 3.885289 3.387330 3.384283 24 H 2.887385 1.098033 6.377023 7.628330 6.382286 25 H 3.635613 1.088357 6.285516 7.548399 5.972286 26 C 1.529241 2.415071 6.799789 7.741898 7.171715 27 C 2.488875 1.516333 6.946934 8.013858 7.016314 28 H 6.651028 6.324501 6.132179 6.535727 5.599696 29 H 4.299830 2.534092 5.802639 6.938826 5.270010 30 H 3.438147 4.557055 3.237110 3.738150 3.710380 31 H 2.175123 3.380014 7.429434 8.242862 7.871090 32 H 2.156100 2.782570 7.357532 8.345174 7.763560 33 H 2.880528 2.154586 6.915517 7.898111 6.921546 34 H 1.090723 3.418653 5.209753 5.908668 5.836604 35 H 1.088625 3.288765 5.394345 6.247643 6.087799 36 H 6.135765 4.880582 6.615496 7.461569 5.882840 37 H 5.571627 6.183094 4.566278 4.667188 4.568755 38 H 3.434238 2.193594 7.985608 9.082999 8.000638 39 O 4.555420 4.859914 2.867228 4.043398 3.305285 40 H 5.506676 5.745800 3.046335 4.092453 3.419808 41 O 4.643633 6.176523 2.774292 3.065271 4.069344 42 H 4.307467 6.101897 3.656042 3.965457 4.913065 16 17 18 19 20 16 C 0.000000 17 C 2.403659 0.000000 18 C 1.387976 1.389042 0.000000 19 H 2.143862 3.858498 3.385112 0.000000 20 H 3.856494 2.137803 3.381228 4.283939 0.000000 21 H 1.082997 3.385429 2.145084 2.468075 4.939488 22 H 3.385948 1.082918 2.147184 4.941415 2.458782 23 H 2.146381 2.146381 1.082971 4.279594 4.273930 24 H 8.681504 7.605613 8.672280 7.912328 5.606838 25 H 8.386447 6.996421 8.144269 8.024450 5.129875 26 C 8.852633 8.355826 9.128281 7.769891 6.721859 27 C 8.986744 8.105946 9.028697 8.242536 6.414277 28 H 6.464837 5.514014 5.970148 7.195442 5.603546 29 H 7.524585 6.015005 7.116476 7.555830 4.545372 30 H 4.548475 4.525151 4.893735 3.958742 3.909976 31 H 9.325528 8.996289 9.668274 8.196099 7.514458 32 H 9.525424 9.017420 9.827813 8.329543 7.256884 33 H 8.758197 7.885087 8.753050 8.170583 6.393336 34 H 7.019682 6.957837 7.485885 5.823161 5.692017 35 H 7.515911 7.382047 8.014603 6.104064 5.811013 36 H 7.649837 6.114803 7.027341 8.190430 5.420014 37 H 4.782038 4.685797 4.791720 5.094161 4.926768 38 H 10.050711 9.080246 10.050196 9.318365 7.333841 39 O 5.193656 4.640476 5.438311 4.304969 2.983101 40 H 5.143323 4.624824 5.364887 4.373886 3.189154 41 O 4.443966 5.189484 5.340962 2.598257 4.427529 42 H 5.344027 6.081929 6.261177 3.410642 5.169379 21 22 23 24 25 21 H 0.000000 22 H 4.281013 0.000000 23 H 2.472172 2.473581 0.000000 24 H 9.647719 7.863326 9.631682 0.000000 25 H 9.384170 7.066850 8.994869 1.744520 0.000000 26 C 9.647497 8.820070 10.093251 2.646588 3.422301 27 C 9.862502 8.390531 9.929030 2.142876 2.212658 28 H 7.076610 5.454144 6.253214 7.376237 6.082714 29 H 8.490215 5.970003 7.836989 3.499721 1.911057 30 H 5.251269 5.212021 5.776462 5.287907 5.012538 31 H 10.045971 9.492910 10.605922 3.705983 4.306410 32 H 10.334981 9.485890 10.826184 2.567378 3.787415 33 H 9.599491 8.137027 9.589559 3.055708 2.563012 34 H 7.706987 7.603395 8.451051 3.888439 4.347004 35 H 8.261351 8.041112 9.056703 3.234392 4.335695 36 H 8.489305 5.864394 7.468067 5.902759 4.306705 37 H 5.276539 5.116608 5.290733 7.118606 6.331103 38 H 10.939136 9.302612 10.936782 2.513977 2.618143 39 O 6.116083 5.264484 6.483319 4.716653 5.235485 40 H 6.031437 5.231017 6.365742 5.559097 6.046061 41 O 5.015404 6.159295 6.386106 6.217682 6.837503 42 H 5.868854 7.031823 7.307123 6.057617 6.879587 26 27 28 29 30 26 C 0.000000 27 C 1.535821 0.000000 28 H 7.130165 6.433899 0.000000 29 H 4.374523 3.177024 4.259688 0.000000 30 H 4.646596 4.830622 4.274170 4.285432 0.000000 31 H 1.090090 2.189266 7.279933 5.015706 4.943166 32 H 1.092114 2.147649 8.156891 5.091155 5.530821 33 H 2.171852 1.094505 5.541132 2.801189 4.465150 34 H 2.198647 3.115683 6.182903 4.592995 2.806342 35 H 2.202674 3.355872 7.560941 5.188141 3.963339 36 H 6.265164 5.137683 2.477950 2.428958 4.930081 37 H 6.457784 6.293589 2.478943 4.926690 2.449601 38 H 2.179130 1.090984 7.192369 3.777508 5.911973 39 O 5.808229 6.041914 7.765701 5.659303 4.506162 40 H 6.757909 6.974409 8.380601 6.425108 5.249819 41 O 6.148155 6.869355 8.007877 6.996781 3.970520 42 H 5.761507 6.662530 8.462454 7.226781 4.267867 31 32 33 34 35 31 H 0.000000 32 H 1.756391 0.000000 33 H 2.447650 3.044419 0.000000 34 H 2.380297 3.006091 3.152988 0.000000 35 H 2.814158 2.352565 3.909148 1.742966 0.000000 36 H 6.618068 7.153839 4.355852 6.061405 7.107954 37 H 6.558092 7.475300 5.566179 4.852539 6.279827 38 H 2.630301 2.400627 1.760738 4.098997 4.178748 39 O 6.696355 5.963134 6.460203 4.951663 4.215783 40 H 7.649015 6.875141 7.393299 5.879216 5.120614 41 O 6.696896 6.439740 7.114792 4.522258 4.130401 42 H 6.257157 5.956754 6.988393 4.219491 3.629216 36 37 38 39 40 36 H 0.000000 37 H 4.279479 0.000000 38 H 5.674571 7.268097 0.000000 39 O 7.375014 6.559139 6.911178 0.000000 40 H 8.044898 7.170527 7.822171 0.959870 0.000000 41 O 8.352217 6.073043 7.864706 2.724956 3.028529 42 H 8.723235 6.510085 7.614534 3.143652 3.550100 41 42 41 O 0.000000 42 H 0.959701 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3809968 0.2141226 0.1584647 Leave Link 202 at Sun Mar 4 21:58:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.2783063482 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032558899 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.2750504584 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-09 GePol: Maximum weight of points = 0.20649 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 389.961 Ang**2 GePol: Cavity volume = 490.096 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152874347 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.2597630237 Hartrees. Leave Link 301 at Sun Mar 4 21:58:33 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44801 LenP2D= 96844. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.35D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 21:58:36 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 21:58:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000021 0.000030 Rot= 1.000000 0.000012 -0.000012 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46335760913 Leave Link 401 at Sun Mar 4 21:58:45 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 5.99D-15 for 2596 2224. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 8.72D-15 for 1177 1159. E= -1479.00585173994 DIIS: error= 2.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00585173994 IErMin= 1 ErrMin= 2.85D-04 ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-05 BMatP= 3.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.29D-03 OVMax= 1.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -1479.00590746505 Delta-E= -0.000055725109 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00590746505 IErMin= 2 ErrMin= 6.37D-05 ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 3.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-01 0.110D+01 Coeff: -0.975D-01 0.110D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.22D-04 DE=-5.57D-05 OVMax= 5.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.07D+00 E= -1479.00591112592 Delta-E= -0.000003660869 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00591112592 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-01 0.204D+00 0.833D+00 Coeff: -0.363D-01 0.204D+00 0.833D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=6.75D-05 DE=-3.66D-06 OVMax= 2.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 1.00D+00 1.08D+00 9.73D-01 E= -1479.00591136014 Delta-E= -0.000000234222 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00591136014 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02-0.917D-01 0.432D+00 0.661D+00 Coeff: -0.112D-02-0.917D-01 0.432D+00 0.661D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=3.02D-05 DE=-2.34D-07 OVMax= 1.30D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.08D+00 1.10D+00 7.88D-01 E= -1479.00591148665 Delta-E= -0.000000126506 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00591148665 IErMin= 5 ErrMin= 3.87D-06 ErrMax= 3.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.599D-01 0.112D+00 0.285D+00 0.659D+00 Coeff: 0.273D-02-0.599D-01 0.112D+00 0.285D+00 0.659D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=9.02D-06 DE=-1.27D-07 OVMax= 3.34D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.67D-08 CP: 1.00D+00 1.08D+00 1.12D+00 8.48D-01 8.08D-01 E= -1479.00591149460 Delta-E= -0.000000007951 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00591149460 IErMin= 6 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 7.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.193D-01 0.688D-02 0.679D-01 0.316D+00 0.627D+00 Coeff: 0.143D-02-0.193D-01 0.688D-02 0.679D-01 0.316D+00 0.627D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=3.76D-06 DE=-7.95D-09 OVMax= 8.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-08 CP: 1.00D+00 1.08D+00 1.13D+00 8.48D-01 8.62D-01 CP: 8.76D-01 E= -1479.00591149565 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00591149565 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 9.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.287D-02-0.126D-01-0.183D-01-0.935D-03 0.147D+00 Coeff-Com: 0.882D+00 Coeff: 0.193D-04 0.287D-02-0.126D-01-0.183D-01-0.935D-03 0.147D+00 Coeff: 0.882D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=7.26D-07 DE=-1.05D-09 OVMax= 4.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.00D+00 1.08D+00 1.13D+00 8.55D-01 8.78D-01 CP: 9.67D-01 9.80D-01 E= -1479.00591149562 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00591149565 IErMin= 8 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.931D-04 0.261D-02-0.576D-02-0.125D-01-0.230D-01 0.140D-01 Coeff-Com: 0.365D+00 0.660D+00 Coeff: -0.931D-04 0.261D-02-0.576D-02-0.125D-01-0.230D-01 0.140D-01 Coeff: 0.365D+00 0.660D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=4.31D-07 DE= 2.59D-11 OVMax= 1.50D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00591150 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0036 KE= 1.473733248063D+03 PE=-7.586043085594D+03 EE= 2.580044163011D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 22:14:56 2018, MaxMem= 3087007744 cpu: 11596.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 22:14:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.55045448D+02 Leave Link 801 at Sun Mar 4 22:14:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 22:14:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 22:14:57 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 22:14:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 22:14:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44801 LenP2D= 96844. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Sun Mar 4 22:15:20 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 22:15:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 22:20:06 2018, MaxMem= 3087007744 cpu: 3433.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.74460476D-01-1.53211932D-01 1.59668944D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000023847 -0.000065931 -0.000161753 2 6 -0.000243673 -0.000179116 -0.000231513 3 6 0.000284296 0.000906625 -0.000205239 4 6 -0.000074344 -0.000453682 -0.000199733 5 6 0.000289701 0.000916465 0.000116260 6 6 -0.000010789 -0.000332584 -0.000162598 7 6 -0.000348974 -0.000217485 0.000117378 8 8 0.000015497 0.000004352 -0.000067095 9 14 0.000033474 0.000053663 0.000026134 10 1 0.000002689 -0.000010112 -0.000000524 11 6 -0.000014029 -0.000034416 -0.000013498 12 6 0.000043007 -0.000086402 0.000026180 13 6 0.000050424 -0.000014729 0.000029484 14 6 0.000024133 0.000023850 0.000024786 15 6 0.000125669 -0.000040516 0.000071814 16 6 0.000040555 -0.000002014 0.000019813 17 6 0.000147938 -0.000048059 0.000104553 18 6 0.000091002 -0.000028561 0.000082991 19 1 -0.000009679 -0.000008288 -0.000006209 20 1 -0.000019447 -0.000009992 0.000010256 21 1 -0.000013673 -0.000005834 0.000004269 22 1 -0.000022303 -0.000029551 -0.000021071 23 1 0.000002615 -0.000003202 -0.000003489 24 1 0.000002714 -0.000002152 -0.000002124 25 1 0.000005103 -0.000004067 0.000007332 26 6 -0.000007481 -0.000095734 0.000036072 27 6 -0.000015959 -0.000125900 0.000072426 28 1 -0.000024091 0.000005281 -0.000008239 29 1 -0.000402815 -0.000347139 0.000272604 30 1 0.000268248 0.000196655 0.000164437 31 1 0.000000277 0.000002009 0.000002213 32 1 0.000001172 -0.000001473 0.000003908 33 1 -0.000003109 -0.000002822 0.000009490 34 1 -0.000002228 -0.000001673 0.000005115 35 1 -0.000001146 0.000001501 0.000001188 36 1 -0.000264515 -0.000155743 -0.000191635 37 1 0.000039927 0.000032845 -0.000015748 38 1 -0.000006130 -0.000002666 0.000010566 39 8 -0.000000390 0.000090933 0.000053277 40 1 0.000021871 -0.000019784 0.000007124 41 8 -0.000021510 0.000068280 -0.000021040 42 1 -0.000007875 0.000027170 0.000031837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916465 RMS 0.000164650 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 22:20:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 300 Point Number: 245 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438547 -0.286126 -1.242942 2 6 1.572472 -0.403927 0.590011 3 6 2.659938 0.128530 1.282522 4 6 0.591127 -1.072559 1.326597 5 6 2.760983 0.007438 2.661601 6 6 0.697021 -1.203056 2.703487 7 6 1.780562 -0.660067 3.377762 8 8 -0.335219 -0.526949 -1.204896 9 14 -1.661134 0.371477 -1.317812 10 1 1.132439 0.987339 -1.750569 11 6 1.523615 -1.937640 -2.083245 12 6 3.265150 -0.039440 -1.671223 13 6 -2.333580 0.950265 0.316125 14 6 -3.488748 0.403590 0.879280 15 6 -1.658111 1.943286 1.032314 16 6 -3.954759 0.834134 2.115113 17 6 -2.117774 2.376818 2.267387 18 6 -3.269534 1.821230 2.809797 19 1 -4.030648 -0.363253 0.338416 20 1 -0.756206 2.384706 0.619276 21 1 -4.853925 0.401342 2.535916 22 1 -1.579341 3.145481 2.807718 23 1 -3.631776 2.158456 3.773065 24 1 3.238416 0.297573 -2.715916 25 1 3.782315 0.743201 -1.119376 26 6 2.967269 -2.317808 -2.414776 27 6 3.909546 -1.410662 -1.609825 28 1 1.859044 -0.755459 4.453277 29 1 3.444516 0.654189 0.759483 30 1 -0.265866 -1.489304 0.818067 31 1 3.152160 -3.373444 -2.215413 32 1 3.153615 -2.152588 -3.478115 33 1 3.969087 -1.753743 -0.572188 34 1 1.050322 -2.627681 -1.383592 35 1 0.874090 -1.896432 -2.955898 36 1 3.611326 0.440960 3.173307 37 1 -0.078177 -1.726015 3.248969 38 1 4.920434 -1.436116 -2.019340 39 8 -1.247027 1.675109 -2.236325 40 1 -1.912295 2.357162 -2.352828 41 8 -2.886791 -0.487406 -1.991201 42 1 -2.656427 -1.097105 -2.695633 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11042 NET REACTION COORDINATE UP TO THIS POINT = 27.23839 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. Point Number246 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 22:20:07 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438702 -0.286705 -1.243944 2 6 0 1.571755 -0.404052 0.588894 3 6 0 2.656137 0.135434 1.282612 4 6 0 0.592761 -1.076465 1.324752 5 6 0 2.756576 0.015559 2.661894 6 6 0 0.698310 -1.207524 2.701581 7 6 0 1.778821 -0.659757 3.376894 8 8 0 -0.335212 -0.526929 -1.205849 9 14 0 -1.660905 0.371919 -1.317671 10 1 0 1.133150 0.986425 -1.752659 11 6 0 1.523412 -1.938388 -2.083615 12 6 0 3.265822 -0.040968 -1.670779 13 6 0 -2.332684 0.950056 0.316797 14 6 0 -3.488319 0.403947 0.879613 15 6 0 -1.656468 1.942235 1.033544 16 6 0 -3.954063 0.834222 2.115644 17 6 0 -2.115836 2.375465 2.268835 18 6 0 -3.268066 1.820455 2.810900 19 1 0 -4.030858 -0.362183 0.338283 20 1 0 -0.754387 2.383347 0.620671 21 1 0 -4.853678 0.401956 2.536137 22 1 0 -1.577042 3.143582 2.809434 23 1 0 -3.630154 2.157521 3.774271 24 1 0 3.240532 0.296091 -2.715500 25 1 0 3.783095 0.741044 -1.118177 26 6 0 2.967106 -2.319310 -2.414192 27 6 0 3.909177 -1.412671 -1.608488 28 1 0 1.856805 -0.755339 4.452411 29 1 0 3.438904 0.660638 0.759988 30 1 0 -0.262938 -1.492460 0.816340 31 1 0 3.151329 -3.375037 -2.214703 32 1 0 3.154318 -2.154110 -3.477391 33 1 0 3.967335 -1.755512 -0.570638 34 1 0 1.049541 -2.627961 -1.383862 35 1 0 0.874265 -1.897249 -2.956554 36 1 0 3.604538 0.451523 3.173737 37 1 0 -0.075271 -1.732686 3.246601 38 1 0 4.920529 -1.438889 -2.016836 39 8 0 -1.246760 1.676022 -2.235533 40 1 0 -1.911981 2.358129 -2.351704 41 8 0 -2.887090 -0.486158 -1.991189 42 1 0 -2.656894 -1.096150 -2.695260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841405 0.000000 3 C 2.836166 1.395769 0.000000 4 C 2.817363 1.397159 2.393322 0.000000 5 C 4.133247 2.424294 1.388120 2.768133 0.000000 6 C 4.118647 2.423204 2.765880 1.387074 2.394570 7 C 4.648333 2.807348 2.405832 2.406589 1.386824 8 O 1.790511 2.621589 3.947067 2.750830 4.981254 9 Si 3.169666 3.832390 5.045220 3.762874 5.956347 10 H 1.404639 2.758382 3.500935 3.744061 4.802746 11 C 1.854799 3.082017 4.112820 3.636755 5.278111 12 C 1.892338 2.847423 3.020821 4.146169 4.362865 13 C 4.264838 4.141532 5.146332 3.698782 5.680962 14 C 5.409439 5.132420 6.163509 4.364056 6.505850 15 C 4.442432 4.015495 4.682427 3.775762 5.083164 16 C 6.451761 5.865062 6.699028 4.994982 6.782423 17 C 5.662288 4.913883 5.363030 4.488163 5.428080 18 C 6.560148 5.771448 6.345954 5.050423 6.290959 19 H 5.694315 5.608372 6.771653 4.781336 7.184088 20 H 3.926271 3.630639 4.137988 3.778999 4.701050 21 H 7.372741 6.762218 7.618377 5.772078 7.621094 22 H 6.106673 5.237502 5.412941 4.972034 5.346638 23 H 7.539896 6.615750 7.057950 5.855922 6.827570 24 H 2.398274 3.767497 4.043789 5.021776 5.406411 25 H 2.562863 3.019166 2.720402 4.410155 3.983592 26 C 2.799462 3.825408 4.448464 4.600205 5.591296 27 C 2.739332 3.362936 3.510727 4.440219 4.648064 28 H 5.730872 3.889912 3.388219 3.388684 2.147049 29 H 2.985635 2.156173 1.077822 3.381865 2.121071 30 H 2.931586 2.145335 3.374677 1.078775 3.846772 31 H 3.662412 4.379721 4.979943 4.935326 5.952576 32 H 3.379176 4.701265 5.305453 5.548285 6.523534 33 H 3.000787 2.984923 2.954565 3.929549 3.879677 34 H 2.377500 3.018319 4.162642 3.154739 5.125457 35 H 2.417741 3.909774 5.027663 4.368353 6.226467 36 H 4.975112 3.397886 2.139096 3.850233 1.082168 37 H 4.954591 3.397259 3.848079 2.137849 3.378994 38 H 3.748068 4.367495 4.300271 5.479703 5.356177 39 O 3.470914 4.499791 5.475706 4.861650 6.539772 40 H 4.410142 5.330402 6.246305 5.620186 7.240112 41 O 4.394386 5.152172 6.467729 4.842860 7.331703 42 H 4.419889 5.398717 6.750449 5.169250 7.696795 6 7 8 9 10 6 C 0.000000 7 C 1.386939 0.000000 8 O 4.098706 5.048596 0.000000 9 Si 4.920866 5.910585 1.605582 0.000000 10 H 4.984250 5.425783 2.178378 2.893713 0.000000 11 C 4.910504 5.614026 2.493426 4.007999 2.969236 12 C 5.202932 5.298404 3.663300 4.956592 2.368656 13 C 4.419193 5.372166 2.913731 1.859305 4.036828 14 C 4.841928 5.925424 3.893297 2.858063 5.350338 15 C 4.271803 4.905391 3.585718 2.827388 4.056904 16 C 5.114354 6.057118 5.097169 4.154510 6.392705 17 C 4.576515 5.060506 4.864971 4.133302 5.353294 18 C 4.991267 5.651803 5.499647 4.661150 6.394715 19 H 5.353952 6.563085 4.008651 2.982913 5.732170 20 H 4.397142 4.824354 3.461444 2.936799 3.338695 21 H 5.782937 6.769354 5.939850 5.004652 7.387658 22 H 4.911311 5.103843 5.580080 4.972137 5.728103 23 H 5.586573 6.111627 6.547100 5.744057 7.389689 24 H 6.169968 6.337784 3.967664 5.097427 2.417577 25 H 5.282364 5.117131 4.309977 5.460146 2.735871 26 C 5.705667 6.140262 3.946902 5.464756 3.837826 27 C 5.378517 5.473512 4.354480 5.856205 3.671889 28 H 2.147554 1.082568 6.072316 6.851192 6.485392 29 H 3.843262 3.368607 4.418008 5.514352 3.425790 30 H 2.135256 3.379144 2.242035 3.159782 3.833235 31 H 5.906374 6.365727 4.613618 6.164571 4.827926 32 H 6.716227 7.148868 4.470396 5.850777 4.113731 33 H 4.657707 4.644705 4.519383 6.063094 4.116794 34 H 4.339568 5.202930 2.522611 4.043536 3.634114 35 H 5.702734 6.516301 2.530924 3.776526 3.135595 36 H 3.379576 2.146965 5.971581 6.921270 5.537441 37 H 1.082253 2.146116 4.620144 5.270310 5.817770 38 H 6.335939 6.290446 5.395572 6.861715 4.505128 39 O 6.039306 6.790386 2.596952 1.647626 2.524417 40 H 6.712912 7.452952 3.481773 2.253285 3.393118 41 O 5.949584 7.114576 2.670299 1.641174 4.288091 42 H 6.355760 7.532401 2.816480 2.246102 4.426065 11 12 13 14 15 11 C 0.000000 12 C 2.608952 0.000000 13 C 5.382802 6.022945 0.000000 14 C 6.275722 7.233317 1.396599 0.000000 15 C 5.906568 5.956123 1.398361 2.397020 0.000000 16 C 7.438002 8.199372 2.424487 1.389183 2.770843 17 C 7.127220 7.093797 2.426781 2.774984 1.387318 18 C 7.813030 8.138922 2.802335 2.405177 2.402305 19 H 6.260984 7.575029 2.146212 1.083670 3.381044 20 H 5.583809 5.223996 2.153528 3.385182 1.085723 21 H 8.215022 9.155360 3.403130 2.146691 3.853881 22 H 7.705917 7.325777 3.405259 3.857822 2.145537 23 H 8.811955 9.057396 3.885296 3.387357 3.384283 24 H 2.888023 1.098039 6.378341 7.629803 6.383238 25 H 3.635601 1.088340 6.285348 7.548395 5.971735 26 C 1.529261 2.415106 6.799620 7.741950 7.171129 27 C 2.488774 1.516362 6.946224 8.013344 7.015136 28 H 6.650593 6.323695 6.128906 6.532931 5.595412 29 H 4.302340 2.535910 5.795810 6.933010 5.261192 30 H 3.435060 4.554640 3.240258 3.742117 3.712981 31 H 2.175146 3.380085 7.428951 8.242598 7.870158 32 H 2.156155 2.782382 7.357915 8.345763 7.763520 33 H 2.880157 2.154552 6.913601 7.896409 6.919096 34 H 1.090742 3.418590 5.209021 5.908296 5.835497 35 H 1.088626 3.289155 5.395043 6.248505 6.088278 36 H 6.138608 4.881251 6.607666 7.454790 5.872038 37 H 5.568600 6.181055 4.569110 4.670838 4.571963 38 H 3.434293 2.193626 7.985112 9.082631 7.999607 39 O 4.556412 4.861111 2.867167 4.043129 3.305389 40 H 5.507617 5.747084 3.046401 4.092075 3.420258 41 O 4.644355 6.177312 2.774325 3.065170 4.069464 42 H 4.307949 6.102585 3.655758 3.965006 4.912903 16 17 18 19 20 16 C 0.000000 17 C 2.403742 0.000000 18 C 1.388030 1.389066 0.000000 19 H 2.143897 3.858634 3.385202 0.000000 20 H 3.856508 2.137767 3.381202 4.284033 0.000000 21 H 1.083040 3.385553 2.145181 2.468097 4.939545 22 H 3.385959 1.082844 2.147145 4.941477 2.458739 23 H 2.146411 2.146392 1.082962 4.279660 4.273901 24 H 8.682841 7.606449 8.673328 7.914040 5.607678 25 H 8.386292 6.995754 8.143811 8.024728 5.129279 26 C 8.852501 8.355116 9.127794 7.770327 6.721227 27 C 8.986001 8.104590 9.027564 8.242427 6.413090 28 H 6.461684 5.509248 5.966036 7.193413 5.599276 29 H 7.518237 6.006029 7.108788 7.551248 4.535507 30 H 4.552586 4.528113 4.897394 3.962737 3.911736 31 H 9.325039 8.995188 9.667391 8.196270 7.513517 32 H 9.525820 9.017244 9.827858 8.330494 7.256763 33 H 8.756219 7.882420 8.750621 8.169370 6.390934 34 H 7.019210 6.956729 7.485063 5.823229 5.690828 35 H 7.516706 7.382512 8.015220 6.105130 5.811415 36 H 7.641889 6.102711 7.017002 8.185426 5.408356 37 H 4.786763 4.690078 4.796727 5.097377 4.929344 38 H 10.050016 9.078916 10.049053 9.318435 7.332845 39 O 5.193347 4.640457 5.438108 4.304650 2.983394 40 H 5.142917 4.625066 5.364749 4.373302 3.189934 41 O 4.443863 5.189559 5.340942 2.598080 4.427674 42 H 5.343575 6.081702 6.260824 3.410113 5.169317 21 22 23 24 25 21 H 0.000000 22 H 4.281069 0.000000 23 H 2.472245 2.473560 0.000000 24 H 9.649204 7.863975 9.632672 0.000000 25 H 9.384181 7.066073 8.994372 1.744648 0.000000 26 C 9.647576 8.819226 10.092718 2.646861 3.422172 27 C 9.861968 8.389044 9.927834 2.142995 2.212417 28 H 7.074038 5.449061 6.249108 7.375578 6.081217 29 H 8.484606 5.960281 7.829314 3.500180 1.911135 30 H 5.255607 5.214612 5.780127 5.286503 5.010118 31 H 10.045710 9.491671 10.604976 3.706202 4.306230 32 H 10.335570 9.485541 10.826165 2.567372 3.787238 33 H 9.597760 8.134256 9.587070 3.055774 2.562525 34 H 7.706801 7.602196 8.450251 3.888931 4.346620 35 H 8.262283 8.041486 9.057316 3.235440 4.336071 36 H 8.482359 5.850527 7.457335 5.902522 4.305372 37 H 5.281536 5.120979 5.296163 7.117382 6.329109 38 H 10.938620 9.301094 10.935506 2.514096 2.617910 39 O 6.115712 5.264457 6.483067 4.719149 5.236613 40 H 6.030853 5.231297 6.365527 5.561721 6.047351 41 O 5.015267 6.159320 6.386057 6.219669 6.838095 42 H 5.868365 7.031577 7.306740 6.059569 6.880112 26 27 28 29 30 26 C 0.000000 27 C 1.535790 0.000000 28 H 7.129447 6.432636 0.000000 29 H 4.379281 3.182679 4.259344 0.000000 30 H 4.642543 4.826251 4.272900 4.282831 0.000000 31 H 1.090088 2.189225 7.279355 5.021768 4.938475 32 H 1.092122 2.147637 8.156094 5.095016 5.527346 33 H 2.171870 1.094558 5.539468 2.808485 4.459610 34 H 2.198614 3.115269 6.182271 4.595654 2.802295 35 H 2.202789 3.356008 7.560563 5.189687 3.961290 36 H 6.269672 5.141761 2.479132 2.428445 4.928870 37 H 6.453276 6.288889 2.478327 4.925512 2.449305 38 H 2.179196 1.090995 7.190606 3.783382 5.907461 39 O 5.809584 6.042921 7.763518 5.653282 4.507894 40 H 6.759278 6.975470 8.378151 6.418417 5.251940 41 O 6.149064 6.869798 8.006059 6.993019 3.972535 42 H 5.762334 6.662923 8.460428 7.223836 4.268421 31 32 33 34 35 31 H 0.000000 32 H 1.756432 0.000000 33 H 2.447790 3.044519 0.000000 34 H 2.380321 3.006241 3.152145 0.000000 35 H 2.814111 2.352848 3.908935 1.742993 0.000000 36 H 6.624443 7.157481 4.361533 6.064894 7.109964 37 H 6.552412 7.471273 5.560081 4.848495 6.277566 38 H 2.630188 2.400889 1.760773 4.098670 4.179165 39 O 6.697523 5.965032 6.460193 4.952031 4.217450 40 H 7.650168 6.877126 7.393281 5.879492 5.122231 41 O 6.697617 6.441232 7.114237 4.522525 4.131694 42 H 6.257772 5.958288 6.987789 4.219464 3.630305 36 37 38 39 40 36 H 0.000000 37 H 4.279846 0.000000 38 H 5.678692 7.262790 0.000000 39 O 7.368493 6.560904 6.912739 0.000000 40 H 8.037265 7.172816 7.823853 0.959836 0.000000 41 O 8.348470 6.074093 7.865575 2.724960 3.028329 42 H 8.720433 6.509659 7.615450 3.144005 3.550348 41 42 41 O 0.000000 42 H 0.959582 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3810040 0.2141652 0.1585220 Leave Link 202 at Sun Mar 4 22:20:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.3327407572 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032568639 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.3294838933 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.60D-09 GePol: Maximum weight of points = 0.20647 GePol: Number of points with low weight = 209 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 390.008 Ang**2 GePol: Cavity volume = 490.117 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152863998 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.3141974935 Hartrees. Leave Link 301 at Sun Mar 4 22:20:07 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44805 LenP2D= 96848. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 881 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 22:20:10 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 22:20:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000034 0.000039 Rot= 1.000000 0.000008 -0.000010 -0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46335920605 Leave Link 401 at Sun Mar 4 22:20:19 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1956 330. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-14 for 1681 1613. E= -1479.00589017143 DIIS: error= 2.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00589017143 IErMin= 1 ErrMin= 2.78D-04 ErrMax= 2.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.62D-03 OVMax= 1.55D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -1479.00593523294 Delta-E= -0.000045061508 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00593523294 IErMin= 2 ErrMin= 5.26D-05 ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-01 0.109D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=1.64D-04 DE=-4.51D-05 OVMax= 4.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.09D+00 E= -1479.00593784368 Delta-E= -0.000002610746 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00593784368 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.376D+00 0.675D+00 Coeff: -0.509D-01 0.376D+00 0.675D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=6.59D-05 DE=-2.61D-06 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.10D+00 9.75D-01 E= -1479.00593820773 Delta-E= -0.000000364045 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00593820773 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.944D-01 0.270D+00 0.824D+00 Coeff: 0.347D-03-0.944D-01 0.270D+00 0.824D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=3.28D-05 DE=-3.64D-07 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.10D+00 1.10D+00 9.07D-01 E= -1479.00593829460 Delta-E= -0.000000086870 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00593829460 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 6.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-02-0.610D-01 0.806D-01 0.353D+00 0.625D+00 Coeff: 0.272D-02-0.610D-01 0.806D-01 0.353D+00 0.625D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=9.40D-06 DE=-8.69D-08 OVMax= 3.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.79D-08 CP: 1.00D+00 1.10D+00 1.11D+00 9.44D-01 7.99D-01 E= -1479.00593829976 Delta-E= -0.000000005160 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00593829976 IErMin= 6 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 4.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.162D-01-0.190D-02 0.499D-01 0.301D+00 0.666D+00 Coeff: 0.132D-02-0.162D-01-0.190D-02 0.499D-01 0.301D+00 0.666D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=3.25D-06 DE=-5.16D-09 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.10D+00 1.12D+00 9.50D-01 8.71D-01 CP: 8.45D-01 E= -1479.00593830078 Delta-E= -0.000000001023 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00593830078 IErMin= 7 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-04 0.285D-02-0.994D-02-0.274D-01 0.663D-02 0.176D+00 Coeff-Com: 0.852D+00 Coeff: 0.526D-04 0.285D-02-0.994D-02-0.274D-01 0.663D-02 0.176D+00 Coeff: 0.852D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=9.15D-07 DE=-1.02D-09 OVMax= 4.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.10D+00 1.12D+00 9.53D-01 8.86D-01 CP: 9.28D-01 1.02D+00 E= -1479.00593830088 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00593830088 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-04 0.281D-02-0.430D-02-0.169D-01-0.261D-01 0.163D-01 Coeff-Com: 0.402D+00 0.627D+00 Coeff: -0.936D-04 0.281D-02-0.430D-02-0.169D-01-0.261D-01 0.163D-01 Coeff: 0.402D+00 0.627D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=4.14D-07 DE=-9.64D-11 OVMax= 1.89D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00593830 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0036 KE= 1.473734026405D+03 PE=-7.586152092050D+03 EE= 2.580097929851D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 22:36:31 2018, MaxMem= 3087007744 cpu: 11590.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54751574D+02 Leave Link 801 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 22:36:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44805 LenP2D= 96848. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sun Mar 4 22:36:55 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 22:36:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 22:41:41 2018, MaxMem= 3087007744 cpu: 3432.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.75100882D-01-1.53839249D-01 1.59942451D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036127 -0.000079976 -0.000134195 2 6 0.000219485 0.000275532 0.000197060 3 6 -0.000849630 -0.000252144 0.000186499 4 6 0.000496466 0.000101127 0.000075149 5 6 -0.000840746 -0.000147533 -0.000012440 6 6 0.000364656 -0.000013291 -0.000067260 7 6 0.000175754 0.000405425 -0.000308776 8 8 -0.000008707 -0.000007920 -0.000077114 9 14 0.000029414 0.000069804 0.000028308 10 1 0.000002384 -0.000005116 -0.000002256 11 6 -0.000006691 -0.000053889 -0.000022300 12 6 0.000043502 -0.000106022 0.000030928 13 6 0.000053830 -0.000007310 0.000046641 14 6 0.000028389 0.000020646 0.000013412 15 6 0.000080152 -0.000072633 0.000062653 16 6 0.000044881 0.000017338 0.000045739 17 6 0.000091179 -0.000088065 0.000076506 18 6 0.000082067 -0.000053150 0.000049934 19 1 0.000012087 0.000014251 0.000008327 20 1 0.000005900 -0.000004922 0.000000997 21 1 0.000013911 0.000006155 -0.000003033 22 1 0.000009792 -0.000002382 0.000009281 23 1 0.000001494 -0.000003052 0.000003177 24 1 0.000005390 -0.000004483 0.000009925 25 1 0.000003937 0.000003331 0.000002746 26 6 -0.000011387 -0.000091228 0.000034852 27 6 -0.000014075 -0.000121854 0.000092681 28 1 0.000003896 -0.000007334 0.000001040 29 1 0.000383842 0.000438661 -0.000289203 30 1 -0.000434040 -0.000370366 -0.000307184 31 1 -0.000004957 -0.000000077 -0.000003354 32 1 -0.000000463 -0.000004535 0.000007044 33 1 -0.000004774 0.000002744 -0.000013821 34 1 0.000001448 0.000003566 -0.000007427 35 1 0.000003416 -0.000003915 -0.000002064 36 1 0.000083564 0.000135210 0.000125167 37 1 -0.000090166 -0.000145144 0.000058647 38 1 -0.000014914 -0.000005458 0.000009990 39 8 0.000023376 0.000058993 0.000058911 40 1 -0.000001272 0.000005777 0.000005045 41 8 -0.000034238 0.000145568 0.000073419 42 1 0.000015723 -0.000052327 -0.000063650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849630 RMS 0.000166988 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 22:41:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 300 Point Number: 246 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438702 -0.286705 -1.243944 2 6 1.571755 -0.404052 0.588894 3 6 2.656137 0.135434 1.282612 4 6 0.592761 -1.076465 1.324752 5 6 2.756576 0.015559 2.661894 6 6 0.698310 -1.207524 2.701581 7 6 1.778821 -0.659757 3.376894 8 8 -0.335212 -0.526929 -1.205849 9 14 -1.660905 0.371919 -1.317671 10 1 1.133150 0.986425 -1.752659 11 6 1.523412 -1.938388 -2.083615 12 6 3.265822 -0.040968 -1.670779 13 6 -2.332684 0.950056 0.316797 14 6 -3.488319 0.403947 0.879613 15 6 -1.656468 1.942235 1.033544 16 6 -3.954063 0.834222 2.115644 17 6 -2.115836 2.375465 2.268835 18 6 -3.268066 1.820455 2.810900 19 1 -4.030858 -0.362183 0.338283 20 1 -0.754387 2.383347 0.620671 21 1 -4.853678 0.401956 2.536137 22 1 -1.577042 3.143582 2.809434 23 1 -3.630154 2.157521 3.774271 24 1 3.240532 0.296091 -2.715500 25 1 3.783095 0.741044 -1.118177 26 6 2.967106 -2.319310 -2.414192 27 6 3.909177 -1.412671 -1.608488 28 1 1.856805 -0.755339 4.452411 29 1 3.438904 0.660638 0.759988 30 1 -0.262938 -1.492460 0.816340 31 1 3.151329 -3.375037 -2.214703 32 1 3.154318 -2.154110 -3.477391 33 1 3.967335 -1.755512 -0.570638 34 1 1.049541 -2.627961 -1.383862 35 1 0.874265 -1.897249 -2.956554 36 1 3.604538 0.451523 3.173737 37 1 -0.075271 -1.732686 3.246601 38 1 4.920529 -1.438889 -2.016836 39 8 -1.246760 1.676022 -2.235533 40 1 -1.911981 2.358129 -2.351704 41 8 -2.887090 -0.486158 -1.991189 42 1 -2.656894 -1.096150 -2.695260 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10846 NET REACTION COORDINATE UP TO THIS POINT = 27.34685 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. Point Number247 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 22:41:42 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.438939 -0.286973 -1.244732 2 6 0 1.571160 -0.402500 0.588372 3 6 0 2.651697 0.140403 1.282394 4 6 0 0.594961 -1.080366 1.322907 5 6 0 2.751504 0.019907 2.661631 6 6 0 0.700218 -1.210572 2.699815 7 6 0 1.777198 -0.657583 3.375772 8 8 0 -0.335191 -0.526921 -1.206660 9 14 0 -1.660681 0.372313 -1.317461 10 1 0 1.133920 0.985394 -1.755516 11 6 0 1.523275 -1.938958 -2.083931 12 6 0 3.266662 -0.042488 -1.670229 13 6 0 -2.331917 0.949984 0.317357 14 6 0 -3.487904 0.404440 0.879908 15 6 0 -1.655048 1.941294 1.034595 16 6 0 -3.953362 0.834416 2.116147 17 6 0 -2.114128 2.374220 2.270098 18 6 0 -3.266723 1.819778 2.811883 19 1 0 -4.030915 -0.360993 0.338204 20 1 0 -0.752294 2.381613 0.622256 21 1 0 -4.853152 0.402517 2.536504 22 1 0 -1.574267 3.141109 2.811504 23 1 0 -3.628234 2.156267 3.775686 24 1 0 3.243113 0.294620 -2.714921 25 1 0 3.784483 0.738559 -1.116819 26 6 0 2.966904 -2.320707 -2.413674 27 6 0 3.908720 -1.414723 -1.607065 28 1 0 1.854722 -0.753354 4.451301 29 1 0 3.430574 0.677623 0.760499 30 1 0 -0.257018 -1.507598 0.811596 31 1 0 3.150185 -3.376607 -2.214125 32 1 0 3.155015 -2.155658 -3.476715 33 1 0 3.964940 -1.757405 -0.569048 34 1 0 1.048689 -2.628282 -1.384448 35 1 0 0.874580 -1.897706 -2.957213 36 1 0 3.595461 0.463928 3.175265 37 1 0 -0.069870 -1.744237 3.243807 38 1 0 4.920663 -1.442135 -2.013783 39 8 0 -1.246527 1.676744 -2.234894 40 1 0 -1.911263 2.359684 -2.349515 41 8 0 -2.887311 -0.485155 -1.990942 42 1 0 -2.657656 -1.094668 -2.695787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841494 0.000000 3 C 2.835454 1.394263 0.000000 4 C 2.816832 1.397143 2.392087 0.000000 5 C 4.132394 2.422817 1.388083 2.766489 0.000000 6 C 4.118033 2.422749 2.764504 1.387050 2.392344 7 C 4.647670 2.806621 2.404946 2.406384 1.385014 8 O 1.790687 2.621411 3.944897 2.751399 4.978994 9 Si 3.169793 3.831100 5.040796 3.764272 5.951868 10 H 1.404584 2.758848 3.499508 3.746270 4.802076 11 C 1.854837 3.082888 4.114513 3.633936 5.278831 12 C 1.892457 2.847037 3.021526 4.144158 4.362831 13 C 4.264920 4.139647 5.140343 3.701361 5.674666 14 C 5.409800 5.131304 6.158443 4.367000 6.500201 15 C 4.442214 4.012593 4.674684 3.778372 5.075103 16 C 6.452126 5.863821 6.693549 4.998286 6.776149 17 C 5.662178 4.911184 5.355239 4.491158 5.419452 18 C 6.560318 5.769543 6.339348 5.053760 6.283404 19 H 5.694775 5.607812 6.767584 4.783918 7.179457 20 H 3.925366 3.626413 4.128675 3.780385 4.691834 21 H 7.373164 6.761291 7.613426 5.775266 7.615303 22 H 6.106080 5.233851 5.403812 4.974166 5.336352 23 H 7.539911 6.613619 7.051081 5.858950 6.819546 24 H 2.398906 3.767379 4.043771 5.020692 5.405965 25 H 2.563134 3.018028 2.719783 4.408379 3.982485 26 C 2.799496 3.826212 4.451666 4.596368 5.593173 27 C 2.739147 3.362845 3.513900 4.435936 4.649632 28 H 5.730199 3.889181 3.387616 3.388331 2.145943 29 H 2.986304 2.157247 1.080569 3.383420 2.123212 30 H 2.931669 2.147861 3.376119 1.081589 3.848000 31 H 3.662502 4.380938 4.984324 4.930769 5.955522 32 H 3.379148 4.701817 5.307951 5.544952 6.524967 33 H 2.999900 2.984220 2.958736 3.923600 3.881823 34 H 2.377717 3.019784 4.165008 3.151457 5.126718 35 H 2.417757 3.910503 5.028548 4.366424 6.226676 36 H 4.975019 3.397132 2.139701 3.849555 1.083161 37 H 4.954504 3.397730 3.847848 2.138359 3.378059 38 H 3.748098 4.367061 4.303187 5.475041 5.357454 39 O 3.471071 4.498160 5.470632 4.863197 6.534930 40 H 4.410124 5.328049 6.239918 5.621547 7.233777 41 O 4.394604 5.151471 6.464260 4.843768 7.327875 42 H 4.420410 5.398859 6.748374 5.170070 7.694363 6 7 8 9 10 6 C 0.000000 7 C 1.386578 0.000000 8 O 4.098780 5.047568 0.000000 9 Si 4.921166 5.908141 1.605560 0.000000 10 H 4.986015 5.426169 2.178676 2.894401 0.000000 11 C 4.908380 5.613801 2.493461 4.008369 2.968381 12 C 5.200802 5.297073 3.663730 4.957340 2.369052 13 C 4.420176 5.368706 2.913896 1.859271 4.038575 14 C 4.843624 5.922713 3.893687 2.858008 5.352031 15 C 4.272528 4.900570 3.585712 2.827348 4.059164 16 C 5.116488 6.054092 5.097592 4.154466 6.394764 17 C 4.577765 5.055370 4.865088 4.133258 5.355765 18 C 4.993215 5.647692 5.499960 4.661116 6.397108 19 H 5.355615 6.561171 4.009054 2.982779 5.733406 20 H 4.396571 4.818392 3.460994 2.936827 3.340813 21 H 5.785209 6.766810 5.940294 5.004580 7.389602 22 H 4.911505 5.097134 5.579910 4.972127 5.730537 23 H 5.588256 6.107076 6.547320 5.744032 7.392107 24 H 6.168572 6.336572 3.969136 5.099620 2.417916 25 H 5.280009 5.114859 4.310594 5.461154 2.737580 26 C 5.702459 6.139957 3.946946 5.465216 3.837096 27 C 5.374512 5.472232 4.354228 5.856244 3.671800 28 H 2.147005 1.082564 6.071204 6.848635 6.485937 29 H 3.844616 3.369879 4.416064 5.507450 3.420479 30 H 2.137731 3.381650 2.245261 3.168157 3.839243 31 H 5.902614 6.365935 4.613409 6.164644 4.827287 32 H 6.713325 7.148369 4.470735 5.851832 4.112610 33 H 4.652193 4.642998 4.517939 6.061636 4.116471 34 H 4.337342 5.203275 2.522390 4.043358 3.633677 35 H 5.701274 6.516082 2.531212 3.777475 3.134262 36 H 3.378229 2.145710 5.969344 6.915201 5.535676 37 H 1.083403 2.147065 4.621570 5.274052 5.821789 38 H 6.331176 6.288419 5.395653 6.862301 4.505444 39 O 6.039682 6.787604 2.596909 1.647649 2.524737 40 H 6.712845 7.448997 3.481753 2.253346 3.393324 41 O 5.949773 7.112594 2.670236 1.641173 4.288151 42 H 6.356200 7.531454 2.816679 2.246281 4.425700 11 12 13 14 15 11 C 0.000000 12 C 2.609050 0.000000 13 C 5.382813 6.023255 0.000000 14 C 6.275968 7.233749 1.396563 0.000000 15 C 5.906208 5.956065 1.398312 2.396916 0.000000 16 C 7.438132 8.199656 2.424476 1.389178 2.770772 17 C 7.126834 7.093628 2.426742 2.774873 1.387316 18 C 7.812885 8.138949 2.802331 2.405125 2.402293 19 H 6.261449 7.575611 2.146087 1.083601 3.380862 20 H 5.582920 5.223386 2.153540 3.385139 1.085758 21 H 8.215214 9.155655 3.403080 2.146675 3.853755 22 H 7.705007 7.325014 3.405265 3.857775 2.145574 23 H 8.811585 9.057158 3.885305 3.387347 3.384265 24 H 2.888747 1.097988 6.380060 7.631608 6.384543 25 H 3.635583 1.088318 6.285850 7.548919 5.971905 26 C 1.529225 2.415128 6.799519 7.742007 7.170611 27 C 2.488488 1.516329 6.945559 8.012768 7.014039 28 H 6.650171 6.322345 6.125259 6.529854 5.590482 29 H 4.309880 2.540446 5.785919 6.924899 5.247432 30 H 3.426309 4.552179 3.254103 3.754888 3.728146 31 H 2.174999 3.380197 7.428407 8.242184 7.869213 32 H 2.156242 2.782327 7.358425 8.346415 7.763610 33 H 2.879160 2.154329 6.911301 7.894171 6.916380 34 H 1.090723 3.418684 5.208515 5.908078 5.834637 35 H 1.088636 3.289410 5.395718 6.249372 6.088634 36 H 6.142227 4.882968 6.598310 7.446225 5.859430 37 H 5.564245 6.178685 4.576002 4.678439 4.580016 38 H 3.434239 2.193800 7.984759 9.082252 7.998761 39 O 4.557180 4.862457 2.867096 4.042836 3.305516 40 H 5.508621 5.748284 3.045720 4.091204 3.419488 41 O 4.644940 6.178204 2.774226 3.064942 4.069398 42 H 4.308988 6.103802 3.655919 3.965127 4.913048 16 17 18 19 20 16 C 0.000000 17 C 2.403638 0.000000 18 C 1.387969 1.389032 0.000000 19 H 2.143852 3.858455 3.385090 0.000000 20 H 3.856471 2.137763 3.381195 4.283915 0.000000 21 H 1.082986 3.385386 2.145046 2.468105 4.939454 22 H 3.385919 1.082908 2.147166 4.941361 2.458716 23 H 2.146408 2.146349 1.082974 4.279607 4.273867 24 H 8.684460 7.607573 8.674654 7.915989 5.608525 25 H 8.386626 6.995727 8.143908 8.025369 5.128972 26 C 8.852354 8.354457 9.127330 7.770636 6.720202 27 C 8.985169 8.103282 9.026410 8.242101 6.411481 28 H 6.458157 5.503739 5.961367 7.191122 5.593401 29 H 7.508986 5.991748 7.096934 7.545255 4.518747 30 H 4.566162 4.543632 4.912321 3.972543 3.925190 31 H 9.324395 8.994068 9.666430 8.196128 7.512090 32 H 9.526262 9.017179 9.827983 8.331387 7.256407 33 H 8.753703 7.879476 8.747793 8.167422 6.387720 34 H 7.018900 6.955871 7.484464 5.823273 5.689415 35 H 7.517479 7.382852 8.015768 6.106156 5.811358 36 H 7.631757 6.088346 7.004280 8.178693 5.394288 37 H 4.796100 4.699871 4.807144 5.103506 4.935674 38 H 10.049245 9.077692 10.047906 9.318340 7.331589 39 O 5.193076 4.640491 5.437978 4.304186 2.984026 40 H 5.141862 4.624087 5.363655 4.372509 3.189845 41 O 4.443637 5.189440 5.340767 2.597723 4.427805 42 H 5.343681 6.081827 6.260941 3.410164 5.169559 21 22 23 24 25 21 H 0.000000 22 H 4.280958 0.000000 23 H 2.472173 2.473528 0.000000 24 H 9.650834 7.864542 9.633748 0.000000 25 H 9.384478 7.065421 8.994157 1.744733 0.000000 26 C 9.647460 8.817945 10.091943 2.647070 3.421896 27 C 9.861132 8.387044 9.926311 2.142949 2.211877 28 H 7.070930 5.441851 6.243809 7.374321 6.078959 29 H 8.476437 5.943384 7.816937 3.501482 1.911358 30 H 5.267664 5.229269 5.794379 5.285379 5.009764 31 H 10.045081 9.489890 10.603655 3.706392 4.305926 32 H 10.336043 9.484911 10.826009 2.567481 3.787061 33 H 9.595231 8.130583 9.583832 3.055587 2.561729 34 H 7.706577 7.600775 8.449408 3.889603 4.346471 35 H 8.263102 8.041430 9.057702 3.236502 4.336413 36 H 8.472948 5.833156 7.443540 5.903143 4.305013 37 H 5.290427 5.129981 5.306485 7.116124 6.327351 38 H 10.937793 9.299120 10.933897 2.514376 2.617418 39 O 6.115361 5.264781 6.483020 4.722029 5.238448 40 H 6.029792 5.230708 6.364546 5.564674 6.048893 41 O 5.015002 6.159331 6.385928 6.222081 6.839181 42 H 5.868443 7.031770 7.306885 6.062142 6.881498 26 27 28 29 30 26 C 0.000000 27 C 1.535722 0.000000 28 H 7.128915 6.431183 0.000000 29 H 4.390939 3.195606 4.260637 0.000000 30 H 4.632191 4.817876 4.275018 4.286740 0.000000 31 H 1.090108 2.189266 7.279257 5.036247 4.925162 32 H 1.092100 2.147707 8.155406 5.104644 5.518293 33 H 2.171642 1.094565 5.537603 2.825350 4.448990 34 H 2.198513 3.114813 6.182314 4.604691 2.789877 35 H 2.202768 3.355917 7.560179 5.194883 3.954317 36 H 6.275787 5.147634 2.477946 2.429804 4.931068 37 H 6.446813 6.282413 2.478699 4.928015 2.450851 38 H 2.179214 1.090963 7.188305 3.796101 5.898766 39 O 5.810729 6.043832 7.760691 5.643217 4.516665 40 H 6.760673 6.976359 8.374052 6.405992 5.261656 41 O 6.149780 6.870044 8.003831 6.988430 3.977192 42 H 5.763544 6.663711 8.459251 7.221736 4.270282 31 32 33 34 35 31 H 0.000000 32 H 1.756380 0.000000 33 H 2.447840 3.044522 0.000000 34 H 2.380050 3.006253 3.150845 0.000000 35 H 2.813842 2.353041 3.908113 1.742885 0.000000 36 H 6.632759 7.162754 4.369292 6.069496 7.112509 37 H 6.543883 7.465558 5.551372 4.842876 6.274407 38 H 2.630002 2.401416 1.760699 4.098194 4.179521 39 O 6.698347 5.966824 6.459707 4.952224 4.218711 40 H 7.651250 6.879394 7.392581 5.879836 5.124020 41 O 6.697886 6.442655 7.112929 4.522491 4.132893 42 H 6.258615 5.960092 6.987204 4.220021 3.631791 36 37 38 39 40 36 H 0.000000 37 H 4.279642 0.000000 38 H 5.684669 7.255270 0.000000 39 O 7.361086 6.565348 6.914516 0.000000 40 H 8.027521 7.177614 7.825711 0.959906 0.000000 41 O 8.343667 6.076665 7.866435 2.724975 3.028919 42 H 8.717795 6.511325 7.616875 3.143951 3.550993 41 42 41 O 0.000000 42 H 0.959716 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3810656 0.2142156 0.1585852 Leave Link 202 at Sun Mar 4 22:41:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.4507616622 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032580021 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.4475036601 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-11 GePol: Maximum weight of points = 0.20646 GePol: Number of points with low weight = 208 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 390.011 Ang**2 GePol: Cavity volume = 490.098 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152907164 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.4322129437 Hartrees. Leave Link 301 at Sun Mar 4 22:41:43 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44808 LenP2D= 96856. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.36D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 22:41:45 2018, MaxMem= 3087007744 cpu: 32.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 22:41:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000056 0.000028 Rot= 1.000000 0.000003 -0.000006 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46350808166 Leave Link 401 at Sun Mar 4 22:41:54 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 2882. Iteration 1 A*A^-1 deviation from orthogonality is 6.01D-15 for 3287 3017. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2723. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-13 for 1677 1612. E= -1479.00587841288 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00587841288 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-05 BMatP= 5.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=1.67D-03 OVMax= 2.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.62D-05 CP: 1.00D+00 E= -1479.00594985047 Delta-E= -0.000071437587 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00594985047 IErMin= 2 ErrMin= 7.08D-05 ErrMax= 7.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 5.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-01 0.106D+01 Coeff: -0.632D-01 0.106D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=2.19D-04 DE=-7.14D-05 OVMax= 8.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.48D-06 CP: 1.00D+00 1.06D+00 E= -1479.00595412488 Delta-E= -0.000004274418 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00595412488 IErMin= 3 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-01 0.427D+00 0.628D+00 Coeff: -0.550D-01 0.427D+00 0.628D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.03D-04 DE=-4.27D-06 OVMax= 3.83D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.07D+00 8.49D-01 E= -1479.00595517969 Delta-E= -0.000001054807 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00595517969 IErMin= 4 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-02-0.475D-01 0.248D+00 0.807D+00 Coeff: -0.744D-02-0.475D-01 0.248D+00 0.807D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=4.52D-05 DE=-1.05D-06 OVMax= 1.99D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 1.07D+00 9.73D-01 9.50D-01 E= -1479.00595537314 Delta-E= -0.000000193445 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00595537314 IErMin= 5 ErrMin= 5.88D-06 ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.635D-01 0.573D-01 0.377D+00 0.627D+00 Coeff: 0.158D-02-0.635D-01 0.573D-01 0.377D+00 0.627D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.60D-05 DE=-1.93D-07 OVMax= 5.90D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.07D+00 9.88D-01 1.03D+00 8.16D-01 E= -1479.00595539531 Delta-E= -0.000000022175 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00595539531 IErMin= 6 ErrMin= 1.30D-06 ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.240D-01-0.609D-02 0.747D-01 0.288D+00 0.665D+00 Coeff: 0.162D-02-0.240D-01-0.609D-02 0.747D-01 0.288D+00 0.665D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.41D-08 MaxDP=5.38D-06 DE=-2.22D-08 OVMax= 1.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.07D+00 1.00D+00 1.03D+00 8.76D-01 CP: 8.77D-01 E= -1479.00595539774 Delta-E= -0.000000002434 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00595539774 IErMin= 7 ErrMin= 3.96D-07 ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-11 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.110D-02-0.652D-02-0.964D-02 0.281D-01 0.171D+00 Coeff-Com: 0.818D+00 Coeff: 0.288D-03-0.110D-02-0.652D-02-0.964D-02 0.281D-01 0.171D+00 Coeff: 0.818D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.39D-06 DE=-2.43D-09 OVMax= 7.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.07D+00 1.00D+00 1.04D+00 8.89D-01 CP: 9.57D-01 9.78D-01 E= -1479.00595539795 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00595539795 IErMin= 8 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 7.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.767D-04 0.280D-02-0.246D-02-0.149D-01-0.256D-01-0.101D-01 Coeff-Com: 0.398D+00 0.652D+00 Coeff: -0.767D-04 0.280D-02-0.246D-02-0.149D-01-0.256D-01-0.101D-01 Coeff: 0.398D+00 0.652D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=5.02D-07 DE=-2.01D-10 OVMax= 3.78D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00595540 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473732683180D+03 PE=-7.586391287834D+03 EE= 2.580220436312D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Sun Mar 4 22:58:08 2018, MaxMem= 3087007744 cpu: 11632.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 22:58:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54416263D+02 Leave Link 801 at Sun Mar 4 22:58:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 22:58:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 22:58:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 22:58:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 22:58:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44808 LenP2D= 96856. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sun Mar 4 22:58:32 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 22:58:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 23:03:18 2018, MaxMem= 3087007744 cpu: 3429.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.76551992D-01-1.55060381D-01 1.61087997D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037998 -0.000062895 -0.000211476 2 6 -0.000456796 -0.000254459 -0.000572135 3 6 0.000901279 0.001648350 -0.000347105 4 6 -0.000781635 -0.001163553 -0.000583736 5 6 0.000679303 0.001377642 0.000081988 6 6 -0.000669597 -0.000987264 -0.000127014 7 6 -0.000442888 -0.000330653 0.000457443 8 8 0.000027456 0.000011743 -0.000068786 9 14 0.000048332 0.000044709 0.000036310 10 1 -0.000005175 0.000008259 0.000009057 11 6 -0.000011541 -0.000032636 -0.000018055 12 6 0.000078050 -0.000106379 0.000055204 13 6 0.000050785 -0.000009379 0.000032882 14 6 0.000015506 0.000044994 0.000025003 15 6 0.000138855 -0.000055580 0.000087655 16 6 0.000041401 0.000005576 0.000016774 17 6 0.000171086 -0.000075089 0.000115806 18 6 0.000105546 -0.000041168 0.000098458 19 1 -0.000012569 -0.000022313 -0.000008781 20 1 -0.000028638 0.000003117 -0.000003907 21 1 -0.000019309 -0.000013869 0.000003974 22 1 -0.000030682 -0.000007908 -0.000027696 23 1 -0.000010843 0.000004684 -0.000012981 24 1 -0.000015409 0.000010698 -0.000012109 25 1 -0.000008330 0.000005284 0.000001796 26 6 -0.000015575 -0.000124522 0.000054471 27 6 -0.000039019 -0.000184021 0.000130523 28 1 0.000024604 0.000046632 0.000007298 29 1 -0.000800831 -0.000809299 0.000587861 30 1 0.000923238 0.000708277 0.000642454 31 1 0.000007070 0.000011861 -0.000001571 32 1 -0.000003554 0.000012962 -0.000007850 33 1 0.000009002 0.000007185 -0.000004235 34 1 0.000002279 -0.000004781 0.000009181 35 1 -0.000002962 0.000015419 0.000008794 36 1 -0.000293115 -0.000287976 -0.000264649 37 1 0.000389381 0.000424962 -0.000257729 38 1 -0.000001210 0.000017721 -0.000009130 39 8 -0.000020296 0.000120825 0.000054818 40 1 0.000047422 -0.000051555 0.000010888 41 8 -0.000018726 0.000050314 -0.000033846 42 1 -0.000009893 0.000044086 0.000044152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648350 RMS 0.000347631 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 23:03:18 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 300 Point Number: 247 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.438939 -0.286973 -1.244732 2 6 1.571160 -0.402500 0.588372 3 6 2.651697 0.140403 1.282394 4 6 0.594961 -1.080366 1.322907 5 6 2.751504 0.019907 2.661631 6 6 0.700218 -1.210572 2.699815 7 6 1.777198 -0.657583 3.375772 8 8 -0.335191 -0.526921 -1.206660 9 14 -1.660681 0.372313 -1.317461 10 1 1.133920 0.985394 -1.755516 11 6 1.523275 -1.938958 -2.083931 12 6 3.266662 -0.042488 -1.670229 13 6 -2.331917 0.949984 0.317357 14 6 -3.487904 0.404440 0.879908 15 6 -1.655048 1.941294 1.034595 16 6 -3.953362 0.834416 2.116147 17 6 -2.114128 2.374220 2.270098 18 6 -3.266723 1.819778 2.811883 19 1 -4.030915 -0.360993 0.338204 20 1 -0.752294 2.381613 0.622256 21 1 -4.853152 0.402517 2.536504 22 1 -1.574267 3.141109 2.811504 23 1 -3.628234 2.156267 3.775686 24 1 3.243113 0.294620 -2.714921 25 1 3.784483 0.738559 -1.116819 26 6 2.966904 -2.320707 -2.413674 27 6 3.908720 -1.414723 -1.607065 28 1 1.854722 -0.753354 4.451301 29 1 3.430574 0.677623 0.760499 30 1 -0.257018 -1.507598 0.811596 31 1 3.150185 -3.376607 -2.214125 32 1 3.155015 -2.155658 -3.476715 33 1 3.964940 -1.757405 -0.569048 34 1 1.048689 -2.628282 -1.384448 35 1 0.874580 -1.897706 -2.957213 36 1 3.595461 0.463928 3.175265 37 1 -0.069870 -1.744237 3.243807 38 1 4.920663 -1.442135 -2.013783 39 8 -1.246527 1.676744 -2.234894 40 1 -1.911263 2.359684 -2.349515 41 8 -2.887311 -0.485155 -1.990942 42 1 -2.657656 -1.094668 -2.695787 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10830 NET REACTION COORDINATE UP TO THIS POINT = 27.45515 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. Point Number248 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 23:03:20 2018, MaxMem= 3087007744 cpu: 24.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439059 -0.287371 -1.245634 2 6 0 1.570497 -0.402931 0.587191 3 6 0 2.648520 0.147294 1.282598 4 6 0 0.596554 -1.085617 1.321070 5 6 0 2.748021 0.027495 2.661965 6 6 0 0.701313 -1.215726 2.698053 7 6 0 1.775697 -0.657081 3.375274 8 8 0 -0.335145 -0.526810 -1.207350 9 14 0 -1.660481 0.372663 -1.317312 10 1 0 1.134508 0.984759 -1.757326 11 6 0 1.523034 -1.939479 -2.084238 12 6 0 3.267267 -0.043786 -1.669714 13 6 0 -2.331216 0.949896 0.317894 14 6 0 -3.487611 0.404870 0.880181 15 6 0 -1.653693 1.940513 1.035560 16 6 0 -3.952820 0.834654 2.116577 17 6 0 -2.112491 2.373215 2.271252 18 6 0 -3.265503 1.819295 2.812768 19 1 0 -4.031095 -0.360073 0.338176 20 1 0 -0.750927 2.380662 0.623199 21 1 0 -4.852947 0.403138 2.536712 22 1 0 -1.572410 3.139766 2.812763 23 1 0 -3.627024 2.155778 3.776552 24 1 0 3.244946 0.293442 -2.714420 25 1 0 3.785095 0.736739 -1.115597 26 6 0 2.966659 -2.321921 -2.413174 27 6 0 3.908343 -1.416504 -1.605820 28 1 0 1.852886 -0.751064 4.450990 29 1 0 3.425652 0.681795 0.761237 30 1 0 -0.254181 -1.509326 0.811047 31 1 0 3.149360 -3.377913 -2.213772 32 1 0 3.155486 -2.156602 -3.476057 33 1 0 3.963504 -1.759015 -0.567688 34 1 0 1.047903 -2.628401 -1.384702 35 1 0 0.874662 -1.898074 -2.957743 36 1 0 3.590034 0.472229 3.175536 37 1 0 -0.067641 -1.747531 3.241784 38 1 0 4.920616 -1.444429 -2.011682 39 8 0 -1.246267 1.677464 -2.234245 40 1 0 -1.910671 2.360792 -2.347902 41 8 0 -2.887568 -0.484162 -1.990841 42 1 0 -2.658369 -1.092372 -2.697044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841162 0.000000 3 C 2.836139 1.395876 0.000000 4 C 2.816911 1.397571 2.394183 0.000000 5 C 4.133020 2.424153 1.388130 2.768723 0.000000 6 C 4.118105 2.423192 2.766397 1.387078 2.394977 7 C 4.647882 2.807153 2.405854 2.407025 1.386676 8 O 1.790697 2.620533 3.944174 2.751952 4.978430 9 Si 3.169847 3.829870 5.037640 3.765880 5.948839 10 H 1.404597 2.759081 3.497816 3.748650 4.801032 11 C 1.854662 3.082169 4.117879 3.630919 5.281669 12 C 1.892491 2.846337 3.022500 4.142815 4.363272 13 C 4.265023 4.138361 5.135425 3.704256 5.669580 14 C 5.410209 5.130580 6.154705 4.369936 6.496174 15 C 4.442120 4.011006 4.667515 3.781876 5.067535 16 C 6.452578 5.863248 6.689221 5.001707 6.771279 17 C 5.662218 4.909934 5.347839 4.495029 5.411066 18 C 6.560608 5.768742 6.333457 5.057584 6.276605 19 H 5.695289 5.607288 6.765102 4.786191 7.176811 20 H 3.925172 3.624735 4.120556 3.783889 4.683652 21 H 7.373756 6.760992 7.609879 5.778515 7.611275 22 H 6.106128 5.232757 5.395604 4.978294 5.326828 23 H 7.540327 6.613112 7.045301 5.862989 6.812716 24 H 2.399146 3.766875 4.043913 5.020056 5.405846 25 H 2.563122 3.017081 2.718564 4.407394 3.981020 26 C 2.799304 3.825438 4.456115 4.592431 5.596837 27 C 2.738985 3.361867 3.517893 4.432169 4.652469 28 H 5.730427 3.889715 3.388036 3.389202 2.146633 29 H 2.985526 2.156043 1.077703 3.382447 2.121334 30 H 2.930900 2.145616 3.375265 1.078611 3.847198 31 H 3.662495 4.380492 4.990242 4.926109 5.960762 32 H 3.378599 4.700801 5.311284 5.541441 6.527757 33 H 2.999695 2.983151 2.964246 3.918830 3.885830 34 H 2.377555 3.018970 4.169046 3.147237 5.130272 35 H 2.417483 3.909756 5.030963 4.364135 6.228836 36 H 4.974981 3.397641 2.138983 3.850564 1.081910 37 H 4.953699 3.396809 3.847895 2.137387 3.378588 38 H 3.747913 4.366022 4.306772 5.471151 5.360009 39 O 3.471153 4.496967 5.466166 4.865272 6.530667 40 H 4.410040 5.326488 6.234286 5.623635 7.228171 41 O 4.394742 5.150455 6.462384 4.844545 7.325999 42 H 4.420807 5.398595 6.748139 5.171055 7.694292 6 7 8 9 10 6 C 0.000000 7 C 1.387448 0.000000 8 O 4.098905 5.047085 0.000000 9 Si 4.921810 5.906611 1.605510 0.000000 10 H 4.988005 5.426817 2.178806 2.894864 0.000000 11 C 4.906053 5.613792 2.493470 4.008609 2.967994 12 C 5.199515 5.296491 3.663941 4.957855 2.369440 13 C 4.421686 5.366253 2.913989 1.859296 4.039678 14 C 4.845418 5.920780 3.894080 2.858044 5.353195 15 C 4.274550 4.897189 3.585652 2.827403 4.060510 16 C 5.118899 6.051900 5.098005 4.154498 6.396137 17 C 4.580409 5.051689 4.865159 4.133317 5.357261 18 C 4.996013 5.644692 5.500233 4.661159 6.398618 19 H 5.356944 6.559802 4.009551 2.982843 5.734383 20 H 4.398640 4.815146 3.460806 2.936823 3.342201 21 H 5.787621 6.765069 5.940820 5.004625 7.390985 22 H 4.914599 5.093356 5.579957 4.972136 5.732118 23 H 5.591485 6.104309 6.547673 5.744061 7.393732 24 H 6.167862 6.336131 3.970028 5.101118 2.418243 25 H 5.278803 5.113545 4.310609 5.461460 2.738419 26 C 5.699132 6.139724 3.946941 5.465540 3.836801 27 C 5.371097 5.471398 4.354024 5.856293 3.671945 28 H 2.148213 1.082569 6.070797 6.846884 6.486319 29 H 3.843679 3.368699 4.413576 5.503152 3.418229 30 H 2.135406 3.379642 2.246290 3.170091 3.839981 31 H 5.898645 6.366106 4.613398 6.164822 4.827098 32 H 6.710279 7.147944 4.470766 5.852427 4.111756 33 H 4.647808 4.641951 4.517287 6.060957 4.116643 34 H 4.334128 5.203187 2.522094 4.043053 3.633356 35 H 5.699445 6.516059 2.531377 3.778123 3.133567 36 H 3.379629 2.146405 5.967813 6.911115 5.534024 37 H 1.081549 2.145878 4.621310 5.274251 5.822514 38 H 6.327435 6.287267 5.395553 6.862566 4.505581 39 O 6.040793 6.785946 2.596822 1.647678 2.524952 40 H 6.713837 7.446584 3.481579 2.253301 3.393430 41 O 5.949872 7.111338 2.670307 1.641198 4.288280 42 H 6.356866 7.531497 2.817165 2.246279 4.425320 11 12 13 14 15 11 C 0.000000 12 C 2.609182 0.000000 13 C 5.382747 6.023372 0.000000 14 C 6.276170 7.234061 1.396592 0.000000 15 C 5.905851 5.955821 1.398358 2.396998 0.000000 16 C 7.438255 8.199837 2.424488 1.389176 2.770832 17 C 7.126476 7.093300 2.426784 2.774963 1.387321 18 C 7.812755 8.138846 2.802346 2.405166 2.402310 19 H 6.261865 7.576130 2.146163 1.083642 3.380988 20 H 5.582538 5.223149 2.153512 3.385149 1.085707 21 H 8.215483 9.155962 3.403120 2.146681 3.853856 22 H 7.704617 7.324622 3.405244 3.857788 2.145522 23 H 8.811531 9.057105 3.885303 3.387341 3.384289 24 H 2.889299 1.098012 6.381179 7.632883 6.385285 25 H 3.635565 1.088306 6.285666 7.548876 5.971345 26 C 1.529221 2.415159 6.799338 7.742040 7.170060 27 C 2.488391 1.516382 6.944971 8.012349 7.013038 28 H 6.650590 6.321688 6.122291 6.527463 5.586219 29 H 4.311353 2.541865 5.780135 6.919829 5.240168 30 H 3.424354 4.550009 3.256539 3.758191 3.729669 31 H 2.175042 3.380281 7.428053 8.242049 7.868489 32 H 2.156200 2.781970 7.358552 8.346776 7.763326 33 H 2.878956 2.154348 6.909845 7.892898 6.914464 34 H 1.090740 3.418632 5.207829 5.907733 5.833632 35 H 1.088628 3.289675 5.396145 6.250010 6.088825 36 H 6.144433 4.883329 6.592077 7.440850 5.850814 37 H 5.561798 6.176340 4.577009 4.680406 4.580900 38 H 3.434225 2.193696 7.984283 9.081908 7.997815 39 O 4.557829 4.863475 2.867034 4.042619 3.305574 40 H 5.509281 5.749173 3.045318 4.090586 3.419136 41 O 4.645436 6.178920 2.774222 3.064832 4.069472 42 H 4.310133 6.104761 3.656192 3.965591 4.913258 16 17 18 19 20 16 C 0.000000 17 C 2.403728 0.000000 18 C 1.388021 1.389066 0.000000 19 H 2.143877 3.858586 3.385170 0.000000 20 H 3.856480 2.137753 3.381189 4.283966 0.000000 21 H 1.083027 3.385524 2.145154 2.468095 4.939504 22 H 3.385937 1.082831 2.147140 4.941415 2.458712 23 H 2.146398 2.146397 1.082958 4.279627 4.273891 24 H 8.685579 7.608187 8.675482 7.917461 5.609206 25 H 8.386410 6.995021 8.143397 8.025539 5.128488 26 C 8.852220 8.353796 9.126882 7.770929 6.719694 27 C 8.984534 8.102104 9.025430 8.241956 6.410600 28 H 6.455246 5.498781 5.957216 7.189530 5.589234 29 H 7.503476 5.984318 7.090433 7.541057 4.510988 30 H 4.569309 4.545287 4.914740 3.976112 3.926073 31 H 9.324087 8.993218 9.665792 8.196263 7.511446 32 H 9.526446 9.016783 9.827826 8.332036 7.256082 33 H 8.752176 7.877348 8.745875 8.166470 6.386000 34 H 7.018471 6.954872 7.483731 5.823215 5.688424 35 H 7.518052 7.383046 8.016146 6.106961 5.811477 36 H 7.625444 6.078673 6.996040 8.174652 5.385210 37 H 4.798790 4.701477 4.809639 5.105384 4.936177 38 H 10.048612 9.076481 10.046878 9.318304 7.330779 39 O 5.192823 4.640465 5.437809 4.303971 2.984097 40 H 5.141114 4.623577 5.362957 4.371993 3.189489 41 O 4.443526 5.189488 5.340731 2.597571 4.427827 42 H 5.344154 6.082124 6.261345 3.410747 5.169556 21 22 23 24 25 21 H 0.000000 22 H 4.281035 0.000000 23 H 2.472213 2.473572 0.000000 24 H 9.652062 7.865000 9.634572 0.000000 25 H 9.384371 7.064659 8.993681 1.744851 0.000000 26 C 9.647464 8.817232 10.091538 2.647322 3.421833 27 C 9.860622 8.385829 9.925366 2.143130 2.211779 28 H 7.068581 5.436450 6.239712 7.373732 6.077326 29 H 8.471432 5.935571 7.810569 3.501951 1.911734 30 H 5.271061 5.230549 5.796833 5.284201 5.007246 31 H 10.044917 9.489009 10.603070 3.706566 4.305869 32 H 10.336375 9.484396 10.825867 2.567257 3.786766 33 H 9.593853 8.128459 9.581970 3.055709 2.561410 34 H 7.706344 7.599770 8.448778 3.890028 4.346125 35 H 8.263783 8.041562 9.058124 3.237313 4.336630 36 H 8.467396 5.822215 7.435152 5.902764 4.303701 37 H 5.293549 5.131672 5.309520 7.114433 6.324709 38 H 10.937272 9.297822 10.932854 2.514339 2.617225 39 O 6.115070 5.264693 6.482782 4.724096 5.239365 40 H 6.029001 5.230075 6.363712 5.566746 6.049618 41 O 5.014854 6.159311 6.385836 6.223822 6.839669 42 H 5.868980 7.031946 7.307271 6.063820 6.882212 26 27 28 29 30 26 C 0.000000 27 C 1.535698 0.000000 28 H 7.129153 6.430603 0.000000 29 H 4.394299 3.199814 4.259220 0.000000 30 H 4.629224 4.814194 4.273625 4.283066 0.000000 31 H 1.090073 2.189243 7.280125 5.040659 4.921914 32 H 1.092111 2.147632 8.155389 5.107264 5.515800 33 H 2.171723 1.094566 5.536949 2.830703 4.444336 34 H 2.198479 3.114435 6.182855 4.606098 2.787304 35 H 2.202874 3.356014 7.560547 5.195583 3.953377 36 H 6.279295 5.150728 2.478086 2.428946 4.929031 37 H 6.443248 6.278319 2.478618 4.925224 2.449494 38 H 2.179251 1.090963 7.187340 3.800635 5.894958 39 O 5.811699 6.044631 7.758535 5.638359 4.518149 40 H 6.761687 6.977076 8.370959 6.400166 5.263149 41 O 6.150422 6.870365 8.002520 6.984993 3.979481 42 H 5.764834 6.664648 8.459450 7.219604 4.273251 31 32 33 34 35 31 H 0.000000 32 H 1.756417 0.000000 33 H 2.448112 3.044598 0.000000 34 H 2.380178 3.006371 3.150250 0.000000 35 H 2.813835 2.353220 3.908023 1.742942 0.000000 36 H 6.637953 7.165422 4.373746 6.072240 7.113978 37 H 6.539902 7.462256 5.546380 4.839911 6.272537 38 H 2.629933 2.401513 1.760723 4.097902 4.179781 39 O 6.699164 5.968047 6.459761 4.952314 4.219747 40 H 7.652100 6.880809 7.392422 5.879878 5.125225 41 O 6.698357 6.443711 7.112510 4.522510 4.133814 42 H 6.259949 5.961573 6.987687 4.221146 3.633101 36 37 38 39 40 36 H 0.000000 37 H 4.279054 0.000000 38 H 5.687816 7.250757 0.000000 39 O 7.355823 6.565565 6.915649 0.000000 40 H 8.020773 7.177720 7.826828 0.959837 0.000000 41 O 8.340591 6.076879 7.867037 2.725021 3.029122 42 H 8.716519 6.512356 7.618049 3.143280 3.550394 41 42 41 O 0.000000 42 H 0.959778 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3810428 0.2142429 0.1586328 Leave Link 202 at Sun Mar 4 23:03:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.4483835524 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032589865 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.4451245659 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20645 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 390.073 Ang**2 GePol: Cavity volume = 490.132 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152885552 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.4298360106 Hartrees. Leave Link 301 at Sun Mar 4 23:03:21 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44811 LenP2D= 96867. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.41D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 23:03:24 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 23:03:25 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 0.000011 0.000035 Rot= 1.000000 0.000008 -0.000006 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46345404163 Leave Link 401 at Sun Mar 4 23:03:33 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2326. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2533 882. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2326. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 1677 1612. E= -1479.00594100025 DIIS: error= 2.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00594100025 IErMin= 1 ErrMin= 2.77D-04 ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 3.66D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.28D-03 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.65D-05 CP: 1.00D+00 E= -1479.00598568047 Delta-E= -0.000044680212 Rises=F Damp=F DIIS: error= 4.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00598568047 IErMin= 2 ErrMin= 4.17D-05 ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 3.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.104D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.70D-04 DE=-4.47D-05 OVMax= 5.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 1.07D+00 E= -1479.00598778427 Delta-E= -0.000002103805 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00598778427 IErMin= 3 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.465D+00 0.587D+00 Coeff: -0.527D-01 0.465D+00 0.587D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=8.87D-05 DE=-2.10D-06 OVMax= 2.68D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.95D-07 CP: 1.00D+00 1.08D+00 8.55D-01 E= -1479.00598869680 Delta-E= -0.000000912530 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00598869680 IErMin= 4 ErrMin= 7.37D-06 ErrMax= 7.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 9.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02-0.603D-01 0.129D+00 0.935D+00 Coeff: -0.364D-02-0.603D-01 0.129D+00 0.935D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=2.70D-05 DE=-9.13D-07 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 1.00D+00 1.08D+00 9.51D-01 1.01D+00 E= -1479.00598876364 Delta-E= -0.000000066835 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00598876364 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.535D-01 0.205D-01 0.397D+00 0.634D+00 Coeff: 0.149D-02-0.535D-01 0.205D-01 0.397D+00 0.634D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=6.82D-06 DE=-6.68D-08 OVMax= 3.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.08D+00 9.59D-01 1.05D+00 8.40D-01 E= -1479.00598877015 Delta-E= -0.000000006517 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00598877015 IErMin= 6 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-10 BMatP= 6.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.174D-01-0.837D-02 0.633D-01 0.301D+00 0.661D+00 Coeff: 0.117D-02-0.174D-01-0.837D-02 0.633D-01 0.301D+00 0.661D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=2.84D-06 DE=-6.52D-09 OVMax= 1.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.00D+00 1.08D+00 9.64D-01 1.06D+00 9.06D-01 CP: 8.29D-01 E= -1479.00598877137 Delta-E= -0.000000001214 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00598877137 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 9.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03 0.857D-03-0.538D-02-0.268D-01 0.232D-01 0.214D+00 Coeff-Com: 0.794D+00 Coeff: 0.197D-03 0.857D-03-0.538D-02-0.268D-01 0.232D-01 0.214D+00 Coeff: 0.794D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.38D-06 DE=-1.21D-09 OVMax= 3.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.08D+00 9.64D-01 1.06D+00 9.23D-01 CP: 9.08D-01 9.16D-01 E= -1479.00598877138 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00598877138 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.224D-02-0.159D-02-0.186D-01-0.232D-01 0.235D-01 Coeff-Com: 0.372D+00 0.646D+00 Coeff: -0.254D-04 0.224D-02-0.159D-02-0.186D-01-0.232D-01 0.235D-01 Coeff: 0.372D+00 0.646D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=6.07D-07 DE=-1.46D-11 OVMax= 2.00D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00598877 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0036 KE= 1.473733449616D+03 PE=-7.586385952427D+03 EE= 2.580216678029D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 11545.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.54381660D+02 Leave Link 801 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 23:19:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 23:19:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44811 LenP2D= 96867. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sun Mar 4 23:20:05 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 23:20:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 23:24:51 2018, MaxMem= 3087007744 cpu: 3433.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.76319573D-01-1.53238632D-01 1.61006500D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000052621 -0.000093152 -0.000152576 2 6 0.000167323 0.000154446 0.000375789 3 6 -0.001173711 -0.000392849 0.000113628 4 6 0.000954681 0.000369367 0.000148007 5 6 -0.000984855 -0.000043289 -0.000058736 6 6 0.000904905 0.000371502 -0.000181257 7 6 -0.000086458 0.000215663 -0.000492932 8 8 -0.000005135 -0.000007623 -0.000071996 9 14 0.000033170 0.000068145 0.000031146 10 1 0.000001333 -0.000003150 0.000010177 11 6 -0.000012544 -0.000046532 -0.000033935 12 6 0.000053664 -0.000116154 0.000045177 13 6 0.000050843 -0.000012475 0.000049778 14 6 0.000033251 0.000028847 0.000018364 15 6 0.000084308 -0.000086645 0.000075571 16 6 0.000049657 0.000017645 0.000043002 17 6 0.000100988 -0.000108617 0.000083959 18 6 0.000094656 -0.000058460 0.000054364 19 1 0.000001639 0.000001845 0.000000686 20 1 0.000009171 0.000006579 -0.000005367 21 1 0.000003545 0.000003952 -0.000003084 22 1 0.000004127 0.000017286 0.000006372 23 1 -0.000003076 0.000004129 0.000002344 24 1 0.000001446 -0.000000189 0.000007179 25 1 -0.000005288 0.000008435 0.000001641 26 6 -0.000015774 -0.000086963 0.000036665 27 6 -0.000034153 -0.000139804 0.000108129 28 1 -0.000035140 -0.000066096 -0.000009717 29 1 0.000483354 0.000447726 -0.000349236 30 1 -0.000570584 -0.000404452 -0.000402952 31 1 0.000002131 -0.000008718 0.000000036 32 1 0.000000742 0.000001089 -0.000004631 33 1 0.000002534 0.000002389 -0.000002781 34 1 0.000003238 0.000007014 -0.000004502 35 1 -0.000000056 -0.000007651 -0.000005358 36 1 0.000246522 0.000194204 0.000191320 37 1 -0.000419338 -0.000405779 0.000300150 38 1 0.000000979 0.000001419 -0.000005894 39 8 0.000026153 0.000067016 0.000066147 40 1 -0.000001635 -0.000001302 -0.000001387 41 8 0.000008523 0.000022889 -0.000074651 42 1 -0.000027759 0.000078316 0.000091361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173711 RMS 0.000236839 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 23:24:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 300 Point Number: 248 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439059 -0.287371 -1.245634 2 6 1.570497 -0.402931 0.587191 3 6 2.648520 0.147294 1.282598 4 6 0.596554 -1.085617 1.321070 5 6 2.748021 0.027495 2.661965 6 6 0.701313 -1.215726 2.698053 7 6 1.775697 -0.657081 3.375274 8 8 -0.335145 -0.526810 -1.207350 9 14 -1.660481 0.372663 -1.317312 10 1 1.134508 0.984759 -1.757326 11 6 1.523034 -1.939479 -2.084238 12 6 3.267267 -0.043786 -1.669714 13 6 -2.331216 0.949896 0.317894 14 6 -3.487611 0.404870 0.880181 15 6 -1.653693 1.940513 1.035560 16 6 -3.952820 0.834654 2.116577 17 6 -2.112491 2.373215 2.271252 18 6 -3.265503 1.819295 2.812768 19 1 -4.031095 -0.360073 0.338176 20 1 -0.750927 2.380662 0.623199 21 1 -4.852947 0.403138 2.536712 22 1 -1.572410 3.139766 2.812763 23 1 -3.627024 2.155778 3.776552 24 1 3.244946 0.293442 -2.714420 25 1 3.785095 0.736739 -1.115597 26 6 2.966659 -2.321921 -2.413174 27 6 3.908343 -1.416504 -1.605820 28 1 1.852886 -0.751064 4.450990 29 1 3.425652 0.681795 0.761237 30 1 -0.254181 -1.509326 0.811047 31 1 3.149360 -3.377913 -2.213772 32 1 3.155486 -2.156602 -3.476057 33 1 3.963504 -1.759015 -0.567688 34 1 1.047903 -2.628401 -1.384702 35 1 0.874662 -1.898074 -2.957743 36 1 3.590034 0.472229 3.175536 37 1 -0.067641 -1.747531 3.241784 38 1 4.920616 -1.444429 -2.011682 39 8 -1.246267 1.677464 -2.234245 40 1 -1.910671 2.360792 -2.347902 41 8 -2.887568 -0.484162 -1.990841 42 1 -2.658369 -1.092372 -2.697044 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10251 NET REACTION COORDINATE UP TO THIS POINT = 27.55766 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. Point Number249 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 23:24:52 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439311 -0.287757 -1.246463 2 6 0 1.570014 -0.401975 0.586661 3 6 0 2.644057 0.151287 1.282218 4 6 0 0.598938 -1.087327 1.319554 5 6 0 2.742705 0.033128 2.661788 6 6 0 0.703433 -1.218259 2.696365 7 6 0 1.774040 -0.655913 3.373929 8 8 0 -0.335086 -0.526797 -1.208138 9 14 0 -1.660285 0.372976 -1.317132 10 1 0 1.135453 0.983664 -1.760148 11 6 0 1.522848 -1.939981 -2.084850 12 6 0 3.268189 -0.045405 -1.668985 13 6 0 -2.330484 0.949638 0.318486 14 6 0 -3.487293 0.405238 0.880473 15 6 0 -1.652221 1.939348 1.036678 16 6 0 -3.952174 0.834733 2.117097 17 6 0 -2.110699 2.371753 2.272591 18 6 0 -3.264108 1.818439 2.813809 19 1 0 -4.031563 -0.358761 0.337939 20 1 0 -0.748574 2.378553 0.625010 21 1 0 -4.852704 0.403882 2.537020 22 1 0 -1.569322 3.136922 2.815004 23 1 0 -3.624898 2.154403 3.778079 24 1 0 3.248220 0.292029 -2.713597 25 1 0 3.786269 0.733817 -1.113377 26 6 0 2.966461 -2.323323 -2.412780 27 6 0 3.907831 -1.418743 -1.604240 28 1 0 1.849947 -0.750640 4.449651 29 1 0 3.417551 0.695556 0.761273 30 1 0 -0.248958 -1.519050 0.806884 31 1 0 3.148010 -3.379600 -2.213272 32 1 0 3.156437 -2.158180 -3.475481 33 1 0 3.960555 -1.761465 -0.565945 34 1 0 1.046797 -2.628595 -1.385634 35 1 0 0.875032 -1.898506 -2.958814 36 1 0 3.579790 0.489570 3.177372 37 1 0 -0.062079 -1.762002 3.238836 38 1 0 4.920903 -1.448269 -2.008027 39 8 0 -1.246051 1.678165 -2.233562 40 1 0 -1.909434 2.363064 -2.344310 41 8 0 -2.887807 -0.483125 -1.990755 42 1 0 -2.659519 -1.088229 -2.699817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841324 0.000000 3 C 2.835207 1.394082 0.000000 4 C 2.816023 1.396363 2.391249 0.000000 5 C 4.132339 2.422947 1.388130 2.766361 0.000000 6 C 4.117431 2.422423 2.764324 1.386964 2.392864 7 C 4.647107 2.806238 2.404944 2.405710 1.385726 8 O 1.790837 2.620361 3.941696 2.752421 4.976208 9 Si 3.170026 3.828813 5.033203 3.766788 5.944210 10 H 1.404533 2.759774 3.496388 3.749856 4.800031 11 C 1.854647 3.082963 4.119182 3.629132 5.283161 12 C 1.892631 2.845854 3.022884 4.140275 4.363244 13 C 4.265157 4.136745 5.129542 3.705789 5.662888 14 C 5.410687 5.129744 6.149744 4.372394 6.490334 15 C 4.441881 4.008380 4.659985 3.782658 5.058660 16 C 6.453033 5.862273 6.683890 5.004299 6.764664 17 C 5.662094 4.907502 5.340320 4.496182 5.401498 18 C 6.560794 5.767075 6.327051 5.059584 6.268353 19 H 5.696125 5.607263 6.761339 4.789145 7.172487 20 H 3.924087 3.620587 4.111275 3.782922 4.673169 21 H 7.374454 6.760519 7.605245 5.781550 7.605476 22 H 6.105393 5.229220 5.386652 4.978153 5.315129 23 H 7.540318 6.611152 7.038579 5.864635 6.803844 24 H 2.400164 3.766925 4.043682 5.018728 5.405307 25 H 2.563111 3.015284 2.717143 4.403953 3.978927 26 C 2.799288 3.826002 4.458773 4.589464 5.599480 27 C 2.738745 3.361436 3.520477 4.428000 4.654508 28 H 5.729624 3.888781 3.387729 3.387608 2.146570 29 H 2.985186 2.156028 1.079771 3.381557 2.122778 30 H 2.929602 2.145930 3.374241 1.080806 3.847074 31 H 3.662494 4.381318 4.993954 4.922717 5.964662 32 H 3.378686 4.701276 5.313367 5.538943 6.529860 33 H 2.998598 2.981845 2.967742 3.912805 3.888699 34 H 2.377595 3.020189 4.170901 3.145493 5.132494 35 H 2.417658 3.910626 5.031645 4.363333 6.229814 36 H 4.975560 3.397916 2.140477 3.850139 1.083917 37 H 4.954340 3.398152 3.848662 2.139106 3.379688 38 H 3.748100 4.365272 4.309098 5.466485 5.361554 39 O 3.471367 4.495649 5.461228 4.865857 6.525395 40 H 4.409786 5.323776 6.227193 5.623258 7.220250 41 O 4.395008 5.149935 6.458819 4.845678 7.322250 42 H 4.421923 5.400077 6.746919 5.174252 7.693392 6 7 8 9 10 6 C 0.000000 7 C 1.386192 0.000000 8 O 4.098997 5.045832 0.000000 9 Si 4.922128 5.904173 1.605498 0.000000 10 H 4.989550 5.427223 2.179150 2.895748 0.000000 11 C 4.904318 5.613395 2.493518 4.008928 2.967020 12 C 5.197100 5.294921 3.664384 4.958699 2.369780 13 C 4.422525 5.362895 2.914112 1.859288 4.041607 14 C 4.847204 5.918192 3.894534 2.858053 5.355113 15 C 4.274828 4.892586 3.585515 2.827368 4.062843 16 C 5.121035 6.049065 5.098458 4.154504 6.398371 17 C 4.581169 5.046871 4.865169 4.133291 5.359783 18 C 4.997670 5.640841 5.500487 4.661146 6.401098 19 H 5.359206 6.558244 4.010303 2.982894 5.736037 20 H 4.397259 4.809170 3.460124 2.936915 3.344286 21 H 5.790284 6.762937 5.941485 5.004696 7.393228 22 H 4.913970 5.086852 5.579593 4.972145 5.734487 23 H 5.592799 6.099979 6.547829 5.744072 7.396183 24 H 6.166409 6.334807 3.972023 5.103929 2.418927 25 H 5.275283 5.110414 4.310881 5.462296 2.739993 26 C 5.696124 6.139066 3.947009 5.466009 3.835973 27 C 5.366895 5.469657 4.353712 5.856330 3.671777 28 H 2.146433 1.082549 6.069188 6.843978 6.486903 29 H 3.843658 3.369506 4.410783 5.496202 3.412995 30 H 2.137208 3.380421 2.247731 3.175382 3.843153 31 H 5.895073 6.365774 4.613105 6.164786 4.826363 32 H 6.707634 7.147185 4.471352 5.853719 4.110709 33 H 4.641830 4.639580 4.515457 6.059205 4.116195 34 H 4.332396 5.203249 2.521638 4.042575 3.632704 35 H 5.698528 6.515818 2.531963 3.779230 3.132335 36 H 3.379568 2.147440 5.965899 6.904531 5.531547 37 H 1.084408 2.147793 4.623402 5.279133 5.827745 38 H 6.322283 6.284587 5.395772 6.863404 4.506149 39 O 6.041021 6.783276 2.596769 1.647711 2.525473 40 H 6.712775 7.441805 3.481488 2.253358 3.393423 41 O 5.950337 7.109326 2.670352 1.641184 4.288504 42 H 6.359648 7.532180 2.818386 2.246198 4.424650 11 12 13 14 15 11 C 0.000000 12 C 2.609325 0.000000 13 C 5.382759 6.023727 0.000000 14 C 6.276521 7.234594 1.396570 0.000000 15 C 5.905438 5.955694 1.398344 2.396953 0.000000 16 C 7.438499 8.200165 2.424476 1.389179 2.770788 17 C 7.126080 7.093033 2.426777 2.774921 1.387320 18 C 7.812652 8.138811 2.802339 2.405147 2.402289 19 H 6.262719 7.577091 2.146149 1.083636 3.380948 20 H 5.581437 5.222295 2.153647 3.385235 1.085795 21 H 8.216024 9.156486 3.403137 2.146741 3.853800 22 H 7.703573 7.323584 3.405317 3.857865 2.145577 23 H 8.811199 9.056728 3.885326 3.387423 3.384226 24 H 2.890346 1.097941 6.383409 7.635266 6.386904 25 H 3.635386 1.088253 6.285815 7.549047 5.971031 26 C 1.529218 2.415199 6.799243 7.742190 7.169474 27 C 2.488135 1.516375 6.944255 8.011777 7.011805 28 H 6.649904 6.320322 6.118290 6.523896 5.581183 29 H 4.316986 2.545090 5.770660 6.911972 5.227376 30 H 3.417398 4.546634 3.265838 3.767641 3.739314 31 H 2.174889 3.380466 7.427381 8.241572 7.867376 32 H 2.156403 2.782038 7.359280 8.347730 7.763537 33 H 2.877734 2.154283 6.907204 7.890321 6.911416 34 H 1.090742 3.418734 5.207091 5.907399 5.832529 35 H 1.088669 3.290113 5.397031 6.251179 6.089342 36 H 6.150180 4.885742 6.581506 7.431455 5.835955 37 H 5.557455 6.174472 4.585531 4.689446 4.591084 38 H 3.434306 2.194184 7.984061 9.081668 7.997009 39 O 4.558498 4.864957 2.867001 4.042366 3.305700 40 H 5.510361 5.750179 3.043935 4.089248 3.417129 41 O 4.645983 6.179920 2.774169 3.064723 4.069447 42 H 4.312292 6.106375 3.656681 3.966627 4.913478 16 17 18 19 20 16 C 0.000000 17 C 2.403673 0.000000 18 C 1.387992 1.389037 0.000000 19 H 2.143859 3.858536 3.385132 0.000000 20 H 3.856522 2.137745 3.381195 4.284076 0.000000 21 H 1.083015 3.385414 2.145046 2.468169 4.939534 22 H 3.386021 1.082952 2.147254 4.941486 2.458623 23 H 2.146510 2.146284 1.082987 4.279712 4.273796 24 H 8.687681 7.609556 8.677128 7.920267 5.610190 25 H 8.386277 6.994415 8.142911 8.026116 5.127567 26 C 8.852153 8.353084 9.126413 7.771634 6.718429 27 C 8.983662 8.100641 9.024146 8.241941 6.408675 28 H 6.451266 5.493237 5.952286 7.186926 5.583193 29 H 7.494696 5.971203 7.079430 7.535256 4.495291 30 H 4.579384 4.555516 4.925211 3.984254 3.933701 31 H 9.323374 8.991944 9.664698 8.196366 7.509696 32 H 9.527161 9.016837 9.828125 8.333512 7.255692 33 H 8.749299 7.874066 8.742665 8.164468 6.382321 34 H 7.018082 6.953839 7.483003 5.823452 5.686614 35 H 7.519134 7.383583 8.016940 6.108524 5.811464 36 H 7.614053 6.061593 6.981189 8.167909 5.368197 37 H 4.809800 4.713641 4.822157 5.112837 4.944447 38 H 10.047898 9.075224 10.045690 9.318650 7.329421 39 O 5.192563 4.640484 5.437663 4.303575 2.984871 40 H 5.139332 4.621293 5.360778 4.371066 3.188211 41 O 4.443431 5.189446 5.340659 2.597395 4.428063 42 H 5.345222 6.082559 6.262133 3.412124 5.169599 21 22 23 24 25 21 H 0.000000 22 H 4.281049 0.000000 23 H 2.472258 2.473509 0.000000 24 H 9.654349 7.865594 9.635873 0.000000 25 H 9.384354 7.063246 8.992764 1.745102 0.000000 26 C 9.647669 8.815744 10.090728 2.647631 3.421498 27 C 9.859968 8.383496 9.923646 2.143012 2.211163 28 H 7.065169 5.429237 6.234117 7.372547 6.074556 29 H 8.463774 5.920049 7.799067 3.502318 1.910949 30 H 5.280674 5.239655 5.806826 5.282428 5.004585 31 H 10.044473 9.486930 10.601593 3.706916 4.305502 32 H 10.337343 9.483728 10.825849 2.567570 3.786802 33 H 9.591176 8.124319 9.578292 3.055597 2.560565 34 H 7.706312 7.598068 8.447825 3.890989 4.345647 35 H 8.265116 8.041603 9.058762 3.238919 4.337057 36 H 8.457207 5.801133 7.418898 5.903599 4.302652 37 H 5.304120 5.143042 5.321907 7.113971 6.323026 38 H 10.936696 9.295625 10.931102 2.514824 2.617116 39 O 6.114752 5.265026 6.482711 4.727608 5.241265 40 H 6.027323 5.228102 6.361604 5.570183 6.050675 41 O 5.014814 6.159421 6.385868 6.226892 6.840616 42 H 5.870343 7.032332 7.308198 6.066851 6.883664 26 27 28 29 30 26 C 0.000000 27 C 1.535637 0.000000 28 H 7.128316 6.428906 0.000000 29 H 4.403604 3.210340 4.260633 0.000000 30 H 4.620824 4.806504 4.273828 4.283672 0.000000 31 H 1.090176 2.189340 7.279487 5.052471 4.911454 32 H 1.092106 2.147767 8.154495 5.114887 5.508525 33 H 2.171338 1.094667 5.534675 2.844875 4.434346 34 H 2.198484 3.114008 6.182419 4.612988 2.777986 35 H 2.202884 3.356027 7.559987 5.199289 3.948141 36 H 6.287953 5.158787 2.479752 2.430286 4.930829 37 H 6.436451 6.271635 2.478864 4.928056 2.451192 38 H 2.179309 1.090977 7.184640 3.811178 5.886952 39 O 5.812856 6.045609 7.755619 5.628831 4.523350 40 H 6.763229 6.977846 8.365763 6.387643 5.268587 41 O 6.151169 6.870623 7.999794 6.980006 3.982895 42 H 5.767105 6.666304 8.459559 7.217465 4.277074 31 32 33 34 35 31 H 0.000000 32 H 1.756448 0.000000 33 H 2.447913 3.044567 0.000000 34 H 2.379934 3.006548 3.148617 0.000000 35 H 2.813521 2.353547 3.907052 1.742822 0.000000 36 H 6.649508 7.172884 4.384582 6.079476 7.118385 37 H 6.530450 7.456397 5.536961 4.833871 6.269584 38 H 2.629699 2.402236 1.760671 4.097468 4.180405 39 O 6.699938 5.970076 6.459161 4.952204 4.221085 40 H 7.653306 6.883621 7.391285 5.880053 5.127557 41 O 6.698519 6.445393 7.110858 4.522203 4.135141 42 H 6.262148 5.964209 6.987992 4.223338 3.635475 36 37 38 39 40 36 H 0.000000 37 H 4.282122 0.000000 38 H 5.695803 7.242797 0.000000 39 O 7.347088 6.571429 6.917860 0.000000 40 H 8.008154 7.183343 7.828975 0.959910 0.000000 41 O 8.335795 6.080205 7.868148 2.724975 3.030348 42 H 8.715491 6.516768 7.620433 3.141372 3.549710 41 42 41 O 0.000000 42 H 0.959705 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3811196 0.2143014 0.1586944 Leave Link 202 at Sun Mar 4 23:24:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.6140748395 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032597864 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.6108150531 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20644 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 390.084 Ang**2 GePol: Cavity volume = 490.109 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152914371 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.5955236161 Hartrees. Leave Link 301 at Sun Mar 4 23:24:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44815 LenP2D= 96870. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.38D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 882 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 23:24:56 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 23:24:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000033 0.000030 Rot= 1.000000 -0.000005 0.000000 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46363901156 Leave Link 401 at Sun Mar 4 23:25:04 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1931. Iteration 1 A*A^-1 deviation from orthogonality is 9.77D-15 for 2168 391. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-14 for 1647 1612. E= -1479.00592492761 DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00592492761 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-05 BMatP= 5.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=1.97D-03 OVMax= 2.18D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-05 CP: 1.00D+00 E= -1479.00599821369 Delta-E= -0.000073286085 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00599821369 IErMin= 2 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 5.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.107D+01 Coeff: -0.660D-01 0.107D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.73D-04 DE=-7.33D-05 OVMax= 6.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 1.06D+00 E= -1479.00600250980 Delta-E= -0.000004296105 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00600250980 IErMin= 3 ErrMin= 3.91D-05 ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 2.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.425D+00 0.634D+00 Coeff: -0.584D-01 0.425D+00 0.634D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.13D-04 DE=-4.30D-06 OVMax= 3.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.07D+00 9.12D-01 E= -1479.00600353237 Delta-E= -0.000001022578 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00600353237 IErMin= 4 ErrMin= 9.12D-06 ErrMax= 9.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-02-0.465D-01 0.216D+00 0.837D+00 Coeff: -0.665D-02-0.465D-01 0.216D+00 0.837D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.38D-07 MaxDP=3.69D-05 DE=-1.02D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 1.00D+00 1.06D+00 1.02D+00 9.47D-01 E= -1479.00600367668 Delta-E= -0.000000144304 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00600367668 IErMin= 5 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.591D-01 0.426D-01 0.380D+00 0.635D+00 Coeff: 0.193D-02-0.591D-01 0.426D-01 0.380D+00 0.635D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=1.11D-05 DE=-1.44D-07 OVMax= 5.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 1.06D+00 1.05D+00 1.02D+00 8.25D-01 E= -1479.00600369379 Delta-E= -0.000000017108 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00600369379 IErMin= 6 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.216D-01-0.756D-02 0.742D-01 0.294D+00 0.659D+00 Coeff: 0.161D-02-0.216D-01-0.756D-02 0.742D-01 0.294D+00 0.659D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=5.45D-06 DE=-1.71D-08 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 1.00D+00 1.06D+00 1.06D+00 1.02D+00 8.73D-01 CP: 9.38D-01 E= -1479.00600369573 Delta-E= -0.000000001945 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00600369573 IErMin= 7 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.114D-02-0.612D-02-0.963D-02 0.355D-01 0.188D+00 Coeff-Com: 0.793D+00 Coeff: 0.278D-03-0.114D-02-0.612D-02-0.963D-02 0.355D-01 0.188D+00 Coeff: 0.793D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.06D-06 DE=-1.94D-09 OVMax= 3.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.06D+00 1.06D+00 1.02D+00 8.85D-01 CP: 9.74D-01 1.01D+00 E= -1479.00600369580 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00600369580 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 6.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.161D-02-0.222D-02-0.118D-01-0.117D-01 0.243D-01 Coeff-Com: 0.364D+00 0.636D+00 Coeff: -0.223D-04 0.161D-02-0.222D-02-0.118D-01-0.117D-01 0.243D-01 Coeff: 0.364D+00 0.636D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=3.83D-07 DE=-7.37D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00600370 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0036 KE= 1.473733447113D+03 PE=-7.586720135589D+03 EE= 2.580385161165D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Sun Mar 4 23:41:20 2018, MaxMem= 3087007744 cpu: 11652.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53883028D+02 Leave Link 801 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Sun Mar 4 23:41:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44815 LenP2D= 96870. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Sun Mar 4 23:41:44 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Mar 4 23:41:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sun Mar 4 23:46:30 2018, MaxMem= 3087007744 cpu: 3438.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.76417628D-01-1.51995454D-01 1.60969035D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000055503 -0.000115336 -0.000256496 2 6 -0.000227678 0.000015358 -0.000701584 3 6 0.000775829 0.001591759 0.000038650 4 6 -0.000866097 -0.001259956 -0.000400578 5 6 0.000488126 0.001356306 0.000334275 6 6 -0.001085920 -0.001588815 0.000085847 7 6 0.000011647 0.000207381 0.000546654 8 8 0.000033183 0.000019766 -0.000074200 9 14 0.000048455 0.000071398 0.000048864 10 1 -0.000017315 0.000015086 0.000032141 11 6 -0.000024355 -0.000043771 -0.000049914 12 6 0.000116717 -0.000169724 0.000107331 13 6 0.000054624 -0.000012125 0.000035131 14 6 -0.000010781 0.000056425 0.000009379 15 6 0.000168371 -0.000087176 0.000090698 16 6 0.000026162 0.000032615 0.000033898 17 6 0.000204194 -0.000095644 0.000135572 18 6 0.000122406 -0.000043444 0.000106175 19 1 0.000012134 -0.000015276 0.000006751 20 1 -0.000060497 0.000001743 -0.000010784 21 1 0.000002388 -0.000017723 -0.000006639 22 1 -0.000065948 -0.000010319 -0.000049030 23 1 -0.000026134 -0.000001113 -0.000026539 24 1 -0.000041680 0.000035836 -0.000006008 25 1 0.000002990 0.000038445 -0.000033540 26 6 -0.000026688 -0.000177614 0.000060491 27 6 -0.000058986 -0.000268837 0.000206466 28 1 0.000092934 0.000016370 0.000016370 29 1 -0.000372159 -0.000483531 0.000344816 30 1 0.000451280 0.000370835 0.000400550 31 1 0.000014915 0.000055204 -0.000013159 32 1 -0.000012742 0.000019689 -0.000008854 33 1 0.000019051 0.000042479 -0.000038237 34 1 0.000019943 -0.000002759 0.000000860 35 1 0.000005118 0.000024332 0.000023170 36 1 -0.000637085 -0.000694588 -0.000493196 37 1 0.000818666 0.000901754 -0.000558014 38 1 -0.000018456 0.000052101 -0.000024027 39 8 -0.000009621 0.000134368 0.000071174 40 1 0.000045098 -0.000065143 -0.000003353 41 8 -0.000010851 0.000074028 -0.000020960 42 1 -0.000016742 0.000019616 0.000039847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591759 RMS 0.000366076 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sun Mar 4 23:46:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 300 Point Number: 249 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439311 -0.287757 -1.246463 2 6 1.570014 -0.401975 0.586661 3 6 2.644057 0.151287 1.282218 4 6 0.598938 -1.087327 1.319554 5 6 2.742705 0.033128 2.661788 6 6 0.703433 -1.218259 2.696365 7 6 1.774040 -0.655913 3.373929 8 8 -0.335086 -0.526797 -1.208138 9 14 -1.660285 0.372976 -1.317132 10 1 1.135453 0.983664 -1.760148 11 6 1.522848 -1.939981 -2.084850 12 6 3.268189 -0.045405 -1.668985 13 6 -2.330484 0.949638 0.318486 14 6 -3.487293 0.405238 0.880473 15 6 -1.652221 1.939348 1.036678 16 6 -3.952174 0.834733 2.117097 17 6 -2.110699 2.371753 2.272591 18 6 -3.264108 1.818439 2.813809 19 1 -4.031563 -0.358761 0.337939 20 1 -0.748574 2.378553 0.625010 21 1 -4.852704 0.403882 2.537020 22 1 -1.569322 3.136922 2.815004 23 1 -3.624898 2.154403 3.778079 24 1 3.248220 0.292029 -2.713597 25 1 3.786269 0.733817 -1.113377 26 6 2.966461 -2.323323 -2.412780 27 6 3.907831 -1.418743 -1.604240 28 1 1.849947 -0.750640 4.449651 29 1 3.417551 0.695556 0.761273 30 1 -0.248958 -1.519050 0.806884 31 1 3.148010 -3.379600 -2.213272 32 1 3.156437 -2.158180 -3.475481 33 1 3.960555 -1.761465 -0.565945 34 1 1.046797 -2.628595 -1.385634 35 1 0.875032 -1.898506 -2.958814 36 1 3.579790 0.489570 3.177372 37 1 -0.062079 -1.762002 3.238836 38 1 4.920903 -1.448269 -2.008027 39 8 -1.246051 1.678165 -2.233562 40 1 -1.909434 2.363064 -2.344310 41 8 -2.887807 -0.483125 -1.990755 42 1 -2.659519 -1.088229 -2.699817 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10793 NET REACTION COORDINATE UP TO THIS POINT = 27.66560 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. Point Number250 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Sun Mar 4 23:46:31 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439485 -0.288125 -1.247295 2 6 0 1.569368 -0.401501 0.585619 3 6 0 2.640948 0.158996 1.282591 4 6 0 0.600281 -1.093652 1.317574 5 6 0 2.739250 0.038866 2.661987 6 6 0 0.704342 -1.222740 2.694705 7 6 0 1.772624 -0.654473 3.373602 8 8 0 -0.335018 -0.526758 -1.208902 9 14 0 -1.660047 0.373333 -1.316939 10 1 0 1.135979 0.983196 -1.761395 11 6 0 1.522643 -1.940552 -2.085152 12 6 0 3.268735 -0.046767 -1.668552 13 6 0 -2.329775 0.949482 0.319039 14 6 0 -3.487007 0.405654 0.880752 15 6 0 -1.650894 1.938509 1.037614 16 6 0 -3.951642 0.834985 2.117518 17 6 0 -2.109132 2.370769 2.273668 18 6 0 -3.262935 1.817986 2.814650 19 1 0 -4.031549 -0.358015 0.338048 20 1 0 -0.747566 2.377792 0.625649 21 1 0 -4.852396 0.404359 2.537197 22 1 0 -1.568091 3.136083 2.815830 23 1 0 -3.624031 2.154046 3.778732 24 1 0 3.249377 0.290659 -2.713222 25 1 0 3.787067 0.732410 -1.113067 26 6 0 2.966223 -2.324528 -2.412345 27 6 0 3.907471 -1.420519 -1.603062 28 1 0 1.848985 -0.749164 4.449275 29 1 0 3.412655 0.705398 0.762636 30 1 0 -0.245763 -1.527358 0.805056 31 1 0 3.147388 -3.380824 -2.213270 32 1 0 3.156815 -2.158832 -3.474858 33 1 0 3.959578 -1.762715 -0.564651 34 1 0 1.046182 -2.628889 -1.385973 35 1 0 0.875121 -1.898739 -2.959272 36 1 0 3.575413 0.490475 3.176741 37 1 0 -0.060325 -1.760398 3.237306 38 1 0 4.920663 -1.450067 -2.006417 39 8 0 -1.245742 1.678892 -2.232862 40 1 0 -1.909067 2.363703 -2.343339 41 8 0 -2.888044 -0.482104 -1.990617 42 1 0 -2.660379 -1.086696 -2.700150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.841005 0.000000 3 C 2.836151 1.395783 0.000000 4 C 2.816326 1.397842 2.394718 0.000000 5 C 4.132650 2.423602 1.388102 2.768616 0.000000 6 C 4.117440 2.423004 2.766533 1.387077 2.394488 7 C 4.647353 2.806806 2.405836 2.407181 1.386175 8 O 1.790889 2.619673 3.941342 2.753041 4.975423 9 Si 3.170091 3.827430 5.030115 3.768526 5.941172 10 H 1.404518 2.759291 3.494294 3.752375 4.798806 11 C 1.854572 3.082836 4.123154 3.625815 5.285220 12 C 1.892582 2.845167 3.024186 4.139271 4.363629 13 C 4.265254 4.135159 5.124587 3.709002 5.658059 14 C 5.411122 5.128892 6.146068 4.375461 6.486417 15 C 4.441751 4.006250 4.652589 3.786841 5.051791 16 C 6.453495 5.861499 6.679544 5.007949 6.760051 17 C 5.662118 4.905747 5.332676 4.500805 5.394012 18 C 6.561087 5.765922 6.321020 5.063922 6.262172 19 H 5.696527 5.606555 6.758823 4.791084 7.169514 20 H 3.924057 3.618599 4.103249 3.787661 4.666382 21 H 7.374937 6.759965 7.601608 5.784739 7.601463 22 H 6.105710 5.228001 5.378650 4.983700 5.307504 23 H 7.540845 6.610460 7.032845 5.869383 6.797973 24 H 2.399924 3.766147 4.044013 5.018101 5.405228 25 H 2.563327 3.014876 2.716904 4.404330 3.978687 26 C 2.799144 3.825836 4.463882 4.585306 5.602320 27 C 2.738584 3.360870 3.525045 4.424304 4.656736 28 H 5.729848 3.889331 3.388192 3.389025 2.146617 29 H 2.986689 2.157375 1.079093 3.384375 2.122563 30 H 2.930513 2.147186 3.377119 1.080077 3.848578 31 H 3.662626 4.381814 5.000785 4.917903 5.969002 32 H 3.377988 4.700604 5.317120 5.535150 6.531853 33 H 2.998547 2.981464 2.973896 3.908362 3.891797 34 H 2.377625 3.020291 4.175741 3.140851 5.135112 35 H 2.417322 3.910237 5.034463 4.360632 6.231198 36 H 4.973983 3.396138 2.137968 3.849334 1.080783 37 H 4.952643 3.396166 3.847318 2.136895 3.377272 38 H 3.747663 4.364553 4.313208 5.462752 5.363719 39 O 3.471446 4.494075 5.456634 4.868305 6.521455 40 H 4.409796 5.322092 6.221796 5.626048 7.215608 41 O 4.395186 5.148981 6.457139 4.846290 7.320148 42 H 4.422374 5.399679 6.746706 5.174366 7.692555 6 7 8 9 10 6 C 0.000000 7 C 1.387464 0.000000 8 O 4.099123 5.045574 0.000000 9 Si 4.922506 5.902609 1.605470 0.000000 10 H 4.990921 5.427290 2.179229 2.896072 0.000000 11 C 4.902235 5.613777 2.493499 4.009206 2.966922 12 C 5.195868 5.294429 3.664520 4.959134 2.370251 13 C 4.423596 5.360290 2.914265 1.859276 4.042374 14 C 4.848659 5.916240 3.895007 2.858089 5.355978 15 C 4.276281 4.888852 3.585513 2.827327 4.063710 16 C 5.123042 6.046772 5.098959 4.154519 6.399361 17 C 4.583253 5.042814 4.865330 4.133265 5.360769 18 C 4.999969 5.637583 5.500863 4.661148 6.402149 19 H 5.360060 6.556745 4.010719 2.982931 5.736711 20 H 4.399188 4.805958 3.460084 2.936686 3.345239 21 H 5.792201 6.761034 5.941964 5.004640 7.394159 22 H 4.917108 5.083286 5.579905 4.972024 5.735670 23 H 5.595767 6.097195 6.548344 5.744044 7.397405 24 H 6.165489 6.334311 3.972283 5.104790 2.419097 25 H 5.274934 5.109953 4.311180 5.462742 2.740710 26 C 5.693154 6.139295 3.946954 5.466328 3.835956 27 C 5.363763 5.469149 4.353492 5.856366 3.672068 28 H 2.147789 1.082529 6.069128 6.842699 6.487054 29 H 3.845201 3.369881 4.410241 5.492468 3.410448 30 H 2.136882 3.381308 2.250599 3.180517 3.846916 31 H 5.891861 6.366797 4.613199 6.165106 4.826450 32 H 6.704805 7.147062 4.471143 5.854112 4.109996 33 H 4.638053 4.639052 4.515109 6.058780 4.116422 34 H 4.329670 5.203806 2.521513 4.042497 3.632652 35 H 5.696806 6.516057 2.531909 3.779768 3.131852 36 H 3.377946 2.144693 5.963230 6.900502 5.529811 37 H 1.080836 2.145076 4.622347 5.277600 5.826274 38 H 6.318987 6.283927 5.395435 6.863375 4.506067 39 O 6.041788 6.781413 2.596690 1.647740 2.525642 40 H 6.713744 7.439600 3.481284 2.253238 3.393636 41 O 5.950295 7.108191 2.670395 1.641217 4.288637 42 H 6.359585 7.531853 2.818626 2.246246 4.424709 11 12 13 14 15 11 C 0.000000 12 C 2.609370 0.000000 13 C 5.382709 6.023814 0.000000 14 C 6.276772 7.234894 1.396588 0.000000 15 C 5.905093 5.955452 1.398358 2.396990 0.000000 16 C 7.438672 8.200345 2.424478 1.389173 2.770812 17 C 7.125769 7.092745 2.426791 2.774964 1.387321 18 C 7.812581 8.138742 2.802349 2.405172 2.402303 19 H 6.263017 7.577432 2.146147 1.083626 3.380967 20 H 5.581253 5.222310 2.153477 3.385106 1.085673 21 H 8.216194 9.156670 3.403088 2.146649 3.853827 22 H 7.703537 7.323599 3.405195 3.857721 2.145482 23 H 8.811307 9.056860 3.885300 3.387321 3.384295 24 H 2.890395 1.097982 6.384010 7.636016 6.387239 25 H 3.635559 1.088278 6.286000 7.549453 5.970889 26 C 1.529187 2.415147 6.799058 7.742258 7.168923 27 C 2.488021 1.516400 6.943674 8.011401 7.010825 28 H 6.650161 6.319562 6.116068 6.522329 5.577829 29 H 4.322394 2.548949 5.764708 6.907180 5.218784 30 H 3.413399 4.545612 3.273233 3.774643 3.747094 31 H 2.174993 3.380441 7.427210 8.241698 7.866833 32 H 2.156258 2.781382 7.359207 8.347952 7.763032 33 H 2.877881 2.154145 6.906003 7.889401 6.909682 34 H 1.090722 3.418618 5.206620 5.907309 5.831734 35 H 1.088631 3.290158 5.397318 6.251734 6.089361 36 H 6.149087 4.884624 6.576351 7.426745 5.829833 37 H 5.555790 6.171436 4.583681 4.689059 4.588079 38 H 3.434140 2.193689 7.983385 9.081210 7.995870 39 O 4.559183 4.865886 2.866943 4.042152 3.305686 40 H 5.510890 5.751116 3.043891 4.088840 3.417351 41 O 4.646522 6.180548 2.774097 3.064577 4.069409 42 H 4.313348 6.107376 3.656613 3.966520 4.913431 16 17 18 19 20 16 C 0.000000 17 C 2.403717 0.000000 18 C 1.388020 1.389061 0.000000 19 H 2.143863 3.858571 3.385159 0.000000 20 H 3.856427 2.137727 3.381152 4.283912 0.000000 21 H 1.083018 3.385515 2.145159 2.468048 4.939442 22 H 3.385854 1.082761 2.147063 4.941331 2.458690 23 H 2.146365 2.146417 1.082950 4.279583 4.273879 24 H 8.688326 7.609832 8.677574 7.921042 5.610680 25 H 8.386586 6.994237 8.142970 8.026551 5.127700 26 C 8.852064 8.352470 9.126023 7.771785 6.718143 27 C 8.983077 8.099532 9.023238 8.241655 6.408096 28 H 6.449333 5.489439 5.949285 7.185811 5.580326 29 H 7.489017 5.962115 7.071925 7.531753 4.485878 30 H 4.586585 4.563371 4.932862 3.989692 3.941344 31 H 9.323358 8.991353 9.664360 8.196569 7.509446 32 H 9.527213 9.016265 9.827827 8.333893 7.255295 33 H 8.748113 7.872165 8.741040 8.163710 6.381051 34 H 7.017915 6.953097 7.482541 5.823442 5.686037 35 H 7.519620 7.383639 8.017214 6.109138 5.811496 36 H 7.609021 6.055172 6.975414 8.163577 5.362665 37 H 4.809603 4.710918 4.820807 5.113022 4.941423 38 H 10.047194 9.073916 10.044608 9.318327 7.328649 39 O 5.192291 4.640360 5.437443 4.303404 2.984581 40 H 5.138905 4.621345 5.360561 4.370642 3.188130 41 O 4.443281 5.189384 5.340557 2.597245 4.427810 42 H 5.345105 6.082499 6.262050 3.411998 5.169379 21 22 23 24 25 21 H 0.000000 22 H 4.280959 0.000000 23 H 2.472185 2.473553 0.000000 24 H 9.654975 7.866056 9.636462 0.000000 25 H 9.384688 7.063397 8.993059 1.744922 0.000000 26 C 9.647569 8.815445 10.090515 2.647622 3.421517 27 C 9.859371 8.382780 9.922940 2.143286 2.211266 28 H 7.063651 5.425836 6.231545 7.371817 6.073785 29 H 8.458768 5.910301 7.791686 3.504319 1.912896 30 H 5.287051 5.247804 5.814480 5.281995 5.004944 31 H 10.044456 9.486710 10.601462 3.706770 4.305616 32 H 10.337418 9.483333 10.825681 2.566839 3.786101 33 H 9.590024 8.122868 9.576905 3.055665 2.560502 34 H 7.706172 7.597662 8.447576 3.890940 4.345717 35 H 8.265584 8.041798 9.059146 3.238995 4.337147 36 H 8.452479 5.795268 7.413626 5.902363 4.301834 37 H 5.304740 5.140673 5.321279 7.111241 6.319989 38 H 10.935996 9.294664 10.930205 2.514538 2.616548 39 O 6.114397 5.264656 6.482383 4.729061 5.242035 40 H 6.026761 5.227797 6.361196 5.571702 6.051498 41 O 5.014539 6.159179 6.385637 6.227941 6.841216 42 H 5.870093 7.032140 7.308006 6.068154 6.884587 26 27 28 29 30 26 C 0.000000 27 C 1.535616 0.000000 28 H 7.128241 6.427975 0.000000 29 H 4.411378 3.218834 4.260531 0.000000 30 H 4.615626 4.802062 4.274797 4.286144 0.000000 31 H 1.090052 2.189263 7.280178 5.061975 4.905008 32 H 1.092115 2.147606 8.154108 5.121096 5.503995 33 H 2.171718 1.094582 5.533655 2.855241 4.429038 34 H 2.198325 3.113560 6.182878 4.618895 2.771841 35 H 2.202982 3.356061 7.560192 5.203192 3.945183 36 H 6.287546 5.158360 2.477216 2.429112 4.929293 37 H 6.434034 6.268021 2.477283 4.926027 2.450415 38 H 2.179288 1.090930 7.183484 3.819395 5.882374 39 O 5.813796 6.046371 7.753950 5.623287 4.528680 40 H 6.764076 6.978572 8.363761 6.381048 5.274403 41 O 6.151814 6.870942 7.998936 6.977777 3.986225 42 H 5.768337 6.667211 8.459467 7.216941 4.279139 31 32 33 34 35 31 H 0.000000 32 H 1.756405 0.000000 33 H 2.448647 3.044773 0.000000 34 H 2.380103 3.006521 3.148444 0.000000 35 H 2.813590 2.353636 3.907247 1.742886 0.000000 36 H 6.649991 7.172017 4.384343 6.078306 7.116922 37 H 6.528705 7.453985 5.533038 4.832530 6.268315 38 H 2.629660 2.402047 1.760717 4.097094 4.180388 39 O 6.700798 5.971029 6.459329 4.952486 4.221987 40 H 7.654034 6.884534 7.391349 5.880138 5.128303 41 O 6.699148 6.446294 7.110785 4.522435 4.136007 42 H 6.263405 5.965685 6.988647 4.224219 3.636801 36 37 38 39 40 36 H 0.000000 37 H 4.276528 0.000000 38 H 5.695659 7.239005 0.000000 39 O 7.343001 6.569373 6.918541 0.000000 40 H 8.003736 7.181201 7.829660 0.959777 0.000000 41 O 8.332093 6.079572 7.868488 2.725022 3.030087 42 H 8.712659 6.516713 7.621385 3.141342 3.549230 41 42 41 O 0.000000 42 H 0.959583 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3810994 0.2143255 0.1587409 Leave Link 202 at Sun Mar 4 23:46:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.5858390210 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032609640 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.5825780571 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-10 GePol: Maximum weight of points = 0.20643 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 390.129 Ang**2 GePol: Cavity volume = 490.146 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152908124 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.5672872447 Hartrees. Leave Link 301 at Sun Mar 4 23:46:32 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44818 LenP2D= 96879. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.43D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 881 881 882 882 883 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Sun Mar 4 23:46:35 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Mar 4 23:46:35 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000008 0.000018 Rot= 1.000000 0.000005 -0.000008 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46359372055 Leave Link 401 at Sun Mar 4 23:46:44 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2103 1650. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 6.61D-14 for 1675 1610. E= -1479.00598798506 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00598798506 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=3.21D-03 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.74D-05 CP: 1.00D+00 E= -1479.00603426692 Delta-E= -0.000046281859 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00603426692 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 4.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.103D+01 Coeff: -0.281D-01 0.103D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=2.12D-04 DE=-4.63D-05 OVMax= 6.74D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 1.06D+00 E= -1479.00603612453 Delta-E= -0.000001857613 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00603612453 IErMin= 3 ErrMin= 3.76D-05 ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-01 0.509D+00 0.543D+00 Coeff: -0.513D-01 0.509D+00 0.543D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.12D-04 DE=-1.86D-06 OVMax= 3.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.07D+00 6.94D-01 E= -1479.00603758883 Delta-E= -0.000001464297 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00603758883 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-02-0.286D-02 0.161D+00 0.851D+00 Coeff: -0.961D-02-0.286D-02 0.161D+00 0.851D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=3.90D-05 DE=-1.46D-06 OVMax= 1.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.07D+00 8.28D-01 9.12D-01 E= -1479.00603768108 Delta-E= -0.000000092250 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00603768108 IErMin= 5 ErrMin= 7.42D-06 ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.668D-01 0.179D-01 0.460D+00 0.588D+00 Coeff: 0.131D-02-0.668D-01 0.179D-01 0.460D+00 0.588D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.94D-05 DE=-9.23D-08 OVMax= 6.52D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 1.06D+00 8.27D-01 1.00D+00 8.15D-01 E= -1479.00603770875 Delta-E= -0.000000027672 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00603770875 IErMin= 6 ErrMin= 7.92D-07 ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.164D-01-0.912D-02 0.461D-01 0.145D+00 0.833D+00 Coeff: 0.103D-02-0.164D-01-0.912D-02 0.461D-01 0.145D+00 0.833D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=3.23D-06 DE=-2.77D-08 OVMax= 7.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 1.00D+00 1.06D+00 8.32D-01 1.01D+00 8.61D-01 CP: 1.03D+00 E= -1479.00603770957 Delta-E= -0.000000000816 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00603770957 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-11 BMatP= 4.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.200D-03-0.544D-02-0.239D-01 0.546D-02 0.322D+00 Coeff-Com: 0.701D+00 Coeff: 0.278D-03-0.200D-03-0.544D-02-0.239D-01 0.546D-02 0.322D+00 Coeff: 0.701D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=9.68D-07 DE=-8.16D-10 OVMax= 2.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.06D+00 8.32D-01 1.01D+00 8.73D-01 CP: 1.08D+00 8.57D-01 E= -1479.00603770967 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00603770967 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 8.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.211D-02-0.138D-02-0.172D-01-0.157D-01 0.393D-01 Coeff-Com: 0.319D+00 0.674D+00 Coeff: -0.177D-05 0.211D-02-0.138D-02-0.172D-01-0.157D-01 0.393D-01 Coeff: 0.319D+00 0.674D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=2.91D-07 DE=-9.64D-11 OVMax= 1.17D-06 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00603771 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0036 KE= 1.473733622403D+03 PE=-7.586664868587D+03 EE= 2.580357921230D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 00:02:56 2018, MaxMem= 3087007744 cpu: 11602.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 00:02:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53439169D+02 Leave Link 801 at Mon Mar 5 00:02:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44818 LenP2D= 96879. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Mon Mar 5 00:03:02 2018, MaxMem= 3087007744 cpu: 72.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 00:03:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 354 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Mon Mar 5 01:08:37 2018, MaxMem= 3087007744 cpu: 47077.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 8.85D-02 1.02D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.43D-02 3.60D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 3.93D-04 3.71D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 4.93D-06 2.13D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 4.48D-08 1.40D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.74D-10 1.05D-06. 105 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.26D-12 7.07D-08. 26 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.16D-15 3.93D-09. 19 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 3.17D-15 8.55D-09. 18 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 2.14D-14 1.22D-08. 14 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 1.50D-14 1.26D-08. 5 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 7.23D-15 6.22D-09. 5 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 6.67D-15 6.86D-09. 5 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 8.81D-15 7.24D-09. 3 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 4.81D-15 4.57D-09. 3 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 5.01D-15 4.36D-09. 3 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 7.70D-15 4.92D-09. 2 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 5.06D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 946 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Mon Mar 5 06:21:25 2018, MaxMem= 3087007744 cpu: 224961.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44818 LenP2D= 96879. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 354 Leave Link 701 at Mon Mar 5 06:23:48 2018, MaxMem= 3087007744 cpu: 1706.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 06:23:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 07:20:58 2018, MaxMem= 3087007744 cpu: 41121.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.77233055D-01-1.51940148D-01 1.61628460D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000059357 -0.000075474 -0.000138405 2 6 0.000017974 0.000017741 0.000308681 3 6 -0.000811727 0.000193083 -0.000299385 4 6 0.000586988 -0.000027109 -0.000270618 5 6 -0.001144060 -0.000053919 -0.000384661 6 6 0.001022793 0.000587798 -0.000479876 7 6 -0.000347575 -0.000098348 -0.000465682 8 8 -0.000013733 0.000002409 -0.000085754 9 14 0.000061781 0.000047347 0.000034914 10 1 0.000001322 0.000008914 -0.000001006 11 6 -0.000003168 -0.000036804 -0.000026007 12 6 0.000058965 -0.000098818 0.000041089 13 6 0.000050267 -0.000018663 0.000053945 14 6 0.000044516 0.000032026 0.000024650 15 6 0.000068241 -0.000097093 0.000083113 16 6 0.000053482 0.000014130 0.000036241 17 6 0.000075141 -0.000134192 0.000068721 18 6 0.000088454 -0.000065472 0.000049216 19 1 -0.000002856 -0.000005314 -0.000004765 20 1 0.000027857 0.000017630 -0.000011568 21 1 -0.000001749 0.000002778 0.000001792 22 1 0.000033484 0.000048238 0.000030271 23 1 -0.000001780 0.000010393 0.000006361 24 1 -0.000000642 -0.000007945 -0.000007989 25 1 -0.000016325 -0.000005905 0.000016389 26 6 -0.000013656 -0.000075657 0.000036215 27 6 -0.000048323 -0.000134297 0.000109029 28 1 0.000006204 0.000010593 0.000015859 29 1 -0.000128367 -0.000190738 0.000052481 30 1 0.000136875 0.000131806 0.000055217 31 1 0.000003028 -0.000021810 0.000006400 32 1 0.000000004 0.000004026 -0.000006065 33 1 0.000005314 -0.000005908 -0.000003703 34 1 -0.000001860 0.000001598 0.000005671 35 1 -0.000003634 -0.000004699 -0.000002884 36 1 0.000855132 0.000569744 0.000549963 37 1 -0.000746160 -0.000719549 0.000522772 38 1 0.000019991 -0.000000160 -0.000015424 39 8 0.000072993 0.000031834 0.000089107 40 1 -0.000047254 0.000038822 -0.000020909 41 8 -0.000036101 0.000162195 0.000076260 42 1 0.000018806 -0.000055231 -0.000049655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144060 RMS 0.000248385 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 07:20:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 300 Point Number: 250 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439485 -0.288125 -1.247295 2 6 1.569368 -0.401501 0.585619 3 6 2.640948 0.158996 1.282591 4 6 0.600281 -1.093652 1.317574 5 6 2.739250 0.038866 2.661987 6 6 0.704342 -1.222740 2.694705 7 6 1.772624 -0.654473 3.373602 8 8 -0.335018 -0.526758 -1.208902 9 14 -1.660047 0.373333 -1.316939 10 1 1.135979 0.983196 -1.761395 11 6 1.522643 -1.940552 -2.085152 12 6 3.268735 -0.046767 -1.668552 13 6 -2.329775 0.949482 0.319039 14 6 -3.487007 0.405654 0.880752 15 6 -1.650894 1.938509 1.037614 16 6 -3.951642 0.834985 2.117518 17 6 -2.109132 2.370769 2.273668 18 6 -3.262935 1.817986 2.814650 19 1 -4.031549 -0.358015 0.338048 20 1 -0.747566 2.377792 0.625649 21 1 -4.852396 0.404359 2.537197 22 1 -1.568091 3.136083 2.815830 23 1 -3.624031 2.154046 3.778732 24 1 3.249377 0.290659 -2.713222 25 1 3.787067 0.732410 -1.113067 26 6 2.966223 -2.324528 -2.412345 27 6 3.907471 -1.420519 -1.603062 28 1 1.848985 -0.749164 4.449275 29 1 3.412655 0.705398 0.762636 30 1 -0.245763 -1.527358 0.805056 31 1 3.147388 -3.380824 -2.213270 32 1 3.156815 -2.158832 -3.474858 33 1 3.959578 -1.762715 -0.564651 34 1 1.046182 -2.628889 -1.385973 35 1 0.875121 -1.898739 -2.959272 36 1 3.575413 0.490475 3.176741 37 1 -0.060325 -1.760398 3.237306 38 1 4.920663 -1.450067 -2.006417 39 8 -1.245742 1.678892 -2.232862 40 1 -1.909067 2.363703 -2.343339 41 8 -2.888044 -0.482104 -1.990617 42 1 -2.660379 -1.086696 -2.700150 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10136 NET REACTION COORDINATE UP TO THIS POINT = 27.76695 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. Point Number251 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 07:20:59 2018, MaxMem= 3087007744 cpu: 6.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439716 -0.288607 -1.248180 2 6 0 1.568510 -0.400832 0.584737 3 6 0 2.636208 0.164417 1.282334 4 6 0 0.602487 -1.096915 1.315685 5 6 0 2.733866 0.045786 2.661949 6 6 0 0.706097 -1.226661 2.692708 7 6 0 1.770606 -0.653315 3.372386 8 8 0 -0.334957 -0.526788 -1.209959 9 14 0 -1.659706 0.373783 -1.316681 10 1 0 1.136801 0.982539 -1.763062 11 6 0 1.522515 -1.941334 -2.085335 12 6 0 3.269378 -0.048319 -1.667981 13 6 0 -2.328731 0.949152 0.319853 14 6 0 -3.486355 0.405857 0.881234 15 6 0 -1.649286 1.937444 1.038880 16 6 0 -3.950849 0.835018 2.118114 17 6 0 -2.107336 2.369480 2.275082 18 6 0 -3.261560 1.817254 2.815713 19 1 0 -4.031357 -0.357226 0.338140 20 1 0 -0.745898 2.376714 0.626913 21 1 0 -4.852018 0.404922 2.537458 22 1 0 -1.566042 3.134619 2.817424 23 1 0 -3.622737 2.153461 3.779728 24 1 0 3.251221 0.289160 -2.712663 25 1 0 3.787564 0.730431 -1.111806 26 6 0 2.966058 -2.325917 -2.411848 27 6 0 3.907258 -1.422456 -1.601921 28 1 0 1.846997 -0.748208 4.448080 29 1 0 3.406876 0.711880 0.762512 30 1 0 -0.241824 -1.532635 0.802463 31 1 0 3.146682 -3.382361 -2.212948 32 1 0 3.157250 -2.159959 -3.474231 33 1 0 3.958724 -1.764599 -0.563475 34 1 0 1.045717 -2.629163 -1.385871 35 1 0 0.875162 -1.899781 -2.959591 36 1 0 3.568359 0.502886 3.178076 37 1 0 -0.056314 -1.771480 3.234667 38 1 0 4.920657 -1.452393 -2.004846 39 8 0 -1.245356 1.679812 -2.231926 40 1 0 -1.909582 2.363547 -2.344182 41 8 0 -2.888286 -0.480762 -1.990472 42 1 0 -2.660514 -1.086941 -2.698725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840860 0.000000 3 C 2.835547 1.395036 0.000000 4 C 2.815620 1.397146 2.393343 0.000000 5 C 4.132282 2.423290 1.388146 2.767845 0.000000 6 C 4.116884 2.422662 2.765787 1.386997 2.394141 7 C 4.646733 2.806346 2.405466 2.406512 1.386120 8 O 1.790993 2.619158 3.939177 2.753675 4.973650 9 Si 3.170153 3.825807 5.025296 3.769592 5.936376 10 H 1.404518 2.759030 3.491702 3.753439 4.796754 11 C 1.854506 3.082944 4.125008 3.623042 5.287033 12 C 1.892521 2.844636 3.024983 4.136922 4.363935 13 C 4.265204 4.132930 5.117890 3.710810 5.650785 14 C 5.411364 5.127409 6.140436 4.377865 6.480104 15 C 4.441608 4.003498 4.644174 3.788726 5.042296 16 C 6.453887 5.860196 6.673647 5.010901 6.753078 17 C 5.662188 4.903442 5.324383 4.503274 5.383907 18 C 6.561392 5.764264 6.314015 5.066886 6.253549 19 H 5.696820 5.605464 6.754260 4.793250 7.164548 20 H 3.923877 3.615664 4.094200 3.789281 4.656539 21 H 7.375497 6.759109 7.596493 5.787908 7.595401 22 H 6.105914 5.225871 5.370057 4.986344 5.296629 23 H 7.541351 6.609193 7.026213 5.872732 6.789560 24 H 2.400016 3.765693 4.043983 5.016431 5.404937 25 H 2.563089 3.013671 2.716228 4.401888 3.977467 26 C 2.799014 3.826044 4.467387 4.581639 5.605560 27 C 2.738524 3.360793 3.528833 4.420397 4.659740 28 H 5.729266 3.888914 3.387874 3.388554 2.146445 29 H 2.985561 2.156228 1.078823 3.382652 2.122378 30 H 2.929218 2.146088 3.375401 1.079866 3.847575 31 H 3.662763 4.382600 5.005718 4.914005 5.973879 32 H 3.377453 4.700408 5.319691 5.531742 6.534315 33 H 2.998796 2.981840 2.979456 3.904019 3.896297 34 H 2.377478 3.020277 4.177688 3.137299 5.137125 35 H 2.417340 3.910223 5.035487 4.358547 6.232313 36 H 4.974869 3.397280 2.139464 3.850228 1.082454 37 H 4.953073 3.397184 3.848243 2.138118 3.378692 38 H 3.747519 4.364471 4.317214 5.458835 5.367082 39 O 3.471604 4.492272 5.450962 4.869320 6.515694 40 H 4.410547 5.321417 6.217072 5.628491 7.210754 41 O 4.395397 5.147924 6.453491 4.847248 7.316479 42 H 4.421912 5.397825 6.743144 5.173274 7.688903 6 7 8 9 10 6 C 0.000000 7 C 1.387035 0.000000 8 O 4.099320 5.044531 0.000000 9 Si 4.922768 5.899943 1.605421 0.000000 10 H 4.991989 5.426836 2.179463 2.896600 0.000000 11 C 4.899693 5.613132 2.493477 4.009630 2.966760 12 C 5.193699 5.293168 3.664690 4.959583 2.370569 13 C 4.424340 5.356344 2.914422 1.859271 4.043459 14 C 4.850073 5.912979 3.895411 2.858060 5.357092 15 C 4.277211 4.883948 3.585691 2.827333 4.065096 16 C 5.125215 6.043458 5.099535 4.154502 6.400740 17 C 4.584980 5.037837 4.865718 4.133273 5.362335 18 C 5.002285 5.633498 5.501415 4.661140 6.403711 19 H 5.361285 6.554166 4.011076 2.982873 5.737584 20 H 4.400012 4.801197 3.460244 2.936722 3.346679 21 H 5.794723 6.758412 5.942648 5.004619 7.395544 22 H 4.919241 5.078351 5.580438 4.972103 5.737392 23 H 5.598718 6.093610 6.549062 5.744051 7.399107 24 H 6.163878 6.333111 3.972979 5.106186 2.419357 25 H 5.272568 5.107920 4.311081 5.462777 2.741211 26 C 5.689664 6.138734 3.946910 5.466760 3.835751 27 C 5.360001 5.468143 4.353418 5.856529 3.672247 28 H 2.147534 1.082571 6.068225 6.840198 6.486768 29 H 3.844190 3.369358 4.407522 5.487040 3.406614 30 H 2.136633 3.380471 2.251721 3.183645 3.848198 31 H 5.888035 6.366886 4.613252 6.165491 4.826424 32 H 6.701517 7.146252 4.470983 5.854737 4.109209 33 H 4.633755 4.638298 4.515066 6.058610 4.116920 34 H 4.326334 5.202927 2.521347 4.042498 3.632487 35 H 5.694749 6.515323 2.531938 3.780715 3.131757 36 H 3.379269 2.146269 5.962463 6.895809 5.527874 37 H 1.082506 2.146368 4.624024 5.280889 5.829703 38 H 6.315100 6.282990 5.395375 6.863649 4.506098 39 O 6.042166 6.778482 2.596599 1.647747 2.526004 40 H 6.715774 7.438036 3.481370 2.253298 3.394897 41 O 5.950473 7.106004 2.670357 1.641234 4.288856 42 H 6.357762 7.528695 2.817519 2.246192 4.424682 11 12 13 14 15 11 C 0.000000 12 C 2.609448 0.000000 13 C 5.382558 6.023725 0.000000 14 C 6.276832 7.234964 1.396572 0.000000 15 C 5.904741 5.955134 1.398344 2.396963 0.000000 16 C 7.438739 8.200395 2.424466 1.389174 2.770791 17 C 7.125459 7.092429 2.426781 2.774945 1.387321 18 C 7.812466 8.138614 2.802336 2.405157 2.402292 19 H 6.263236 7.577643 2.146135 1.083640 3.380948 20 H 5.580996 5.222046 2.153503 3.385123 1.085719 21 H 8.216435 9.156868 3.403078 2.146652 3.853810 22 H 7.703345 7.323336 3.405263 3.857793 2.145547 23 H 8.811352 9.056855 3.885299 3.387327 3.384290 24 H 2.890859 1.097990 6.384951 7.637057 6.387948 25 H 3.635455 1.088255 6.285423 7.549004 5.970065 26 C 1.529160 2.415118 6.798754 7.742132 7.168345 27 C 2.487955 1.516412 6.943004 8.010887 7.009846 28 H 6.649387 6.318166 6.112282 6.519118 5.573093 29 H 4.324418 2.550314 5.757554 6.901041 5.209910 30 H 3.408710 4.542558 3.278317 3.780336 3.752105 31 H 2.175031 3.380514 7.426792 8.241465 7.866132 32 H 2.156198 2.781031 7.359187 8.348113 7.762711 33 H 2.877917 2.154239 6.904839 7.888426 6.908143 34 H 1.090732 3.418335 5.205837 5.906843 5.830640 35 H 1.088631 3.290659 5.397787 6.252259 6.089738 36 H 6.153307 4.886459 6.568429 7.419831 5.818758 37 H 5.551934 6.169722 4.589320 4.695170 4.595124 38 H 3.434081 2.193541 7.982811 9.080771 7.994962 39 O 4.560186 4.866960 2.866904 4.041881 3.305708 40 H 5.511650 5.752910 3.045206 4.089263 3.419711 41 O 4.647304 6.181248 2.774051 3.064389 4.069376 42 H 4.313232 6.107765 3.656169 3.965674 4.913164 16 17 18 19 20 16 C 0.000000 17 C 2.403696 0.000000 18 C 1.388002 1.389053 0.000000 19 H 2.143883 3.858566 3.385161 0.000000 20 H 3.856452 2.137762 3.381183 4.283930 0.000000 21 H 1.083023 3.385500 2.145149 2.468067 4.939471 22 H 3.385927 1.082853 2.147145 4.941417 2.458739 23 H 2.146371 2.146407 1.082963 4.279608 4.273908 24 H 8.689314 7.610484 8.678383 7.922194 5.611382 25 H 8.386081 6.993378 8.142281 8.026261 5.126955 26 C 8.851874 8.351849 9.125595 7.771872 6.717694 27 C 8.982466 8.098473 9.022370 8.241369 6.407281 28 H 6.445958 5.484400 5.945046 7.183280 5.575801 29 H 7.482576 5.953321 7.064384 7.526645 4.476113 30 H 4.592776 4.568943 4.939002 3.994714 3.945620 31 H 9.323054 8.990595 9.663798 8.196568 7.508923 32 H 9.527292 9.015891 9.827652 8.334272 7.255022 33 H 8.747015 7.870521 8.739627 8.163026 6.379730 34 H 7.017417 6.952033 7.481749 5.823280 5.685067 35 H 7.520146 7.384016 8.017665 6.109700 5.811992 36 H 7.600811 6.042606 6.964673 8.158475 5.350933 37 H 4.817461 4.719645 4.829922 5.117709 4.948073 38 H 10.046625 9.072882 10.043757 9.318129 7.327896 39 O 5.191937 4.640234 5.437152 4.303088 2.984642 40 H 5.139577 4.623499 5.361976 4.370284 3.190883 41 O 4.443062 5.189289 5.340377 2.596981 4.427832 42 H 5.344233 6.082073 6.261360 3.410901 5.169383 21 22 23 24 25 21 H 0.000000 22 H 4.281035 0.000000 23 H 2.472196 2.473599 0.000000 24 H 9.656068 7.866671 9.637326 0.000000 25 H 9.384320 7.062582 8.992479 1.745029 0.000000 26 C 9.647561 8.814912 10.090226 2.647722 3.421439 27 C 9.858940 8.381799 9.922205 2.143305 2.211213 28 H 7.060948 5.420722 6.227710 7.370496 6.071615 29 H 8.453046 5.901037 7.784421 3.504249 1.912677 30 H 5.293225 5.253274 5.820823 5.279811 5.002186 31 H 10.044356 9.486066 10.601063 3.706846 4.305613 32 H 10.337669 9.482983 10.825606 2.566514 3.785855 33 H 9.589149 8.121321 9.575654 3.055731 2.560300 34 H 7.705937 7.596721 8.446974 3.891174 4.345079 35 H 8.266185 8.042299 9.059707 3.240076 4.337559 36 H 8.445279 5.780845 7.402584 5.903140 4.301501 37 H 5.312401 5.150066 5.331194 7.110327 6.318764 38 H 10.935599 9.293666 10.929459 2.514165 2.616513 39 O 6.113950 5.264526 6.481995 4.731197 5.242736 40 H 6.026985 5.230176 6.362492 5.574293 6.053370 41 O 5.014263 6.159153 6.385433 6.229597 6.841492 42 H 5.869068 7.031880 7.307286 6.069799 6.884684 26 27 28 29 30 26 C 0.000000 27 C 1.535605 0.000000 28 H 7.127417 6.426648 0.000000 29 H 4.415777 3.224332 4.260105 0.000000 30 H 4.609945 4.796675 4.274228 4.283976 0.000000 31 H 1.090073 2.189306 7.279921 5.067926 4.898588 32 H 1.092133 2.147549 8.153086 5.124428 5.498850 33 H 2.171854 1.094570 5.532461 2.862817 4.423143 34 H 2.198248 3.113076 6.181831 4.620951 2.765672 35 H 2.203057 3.356295 7.559377 5.204267 3.941511 36 H 6.293818 5.164317 2.478151 2.429960 4.929947 37 H 6.428472 6.262931 2.478316 4.926693 2.450934 38 H 2.179255 1.090973 7.182167 3.825425 5.876958 39 O 5.815001 6.047347 7.751155 5.616655 4.531491 40 H 6.765169 6.979999 8.362399 6.375286 5.278543 41 O 6.152682 6.871475 7.996836 6.973548 3.988820 42 H 5.768507 6.667172 8.456313 7.213123 4.278671 31 32 33 34 35 31 H 0.000000 32 H 1.756478 0.000000 33 H 2.448945 3.044860 0.000000 34 H 2.380214 3.006655 3.147923 0.000000 35 H 2.813418 2.353821 3.907430 1.742895 0.000000 36 H 6.658536 7.177251 4.392388 6.083015 7.120188 37 H 6.521551 7.448974 5.526885 4.826952 6.265217 38 H 2.629653 2.401946 1.760778 4.096716 4.180637 39 O 6.701936 5.972445 6.459887 4.952988 4.223693 40 H 7.654964 6.885630 7.392531 5.880417 5.129278 41 O 6.699971 6.447461 7.110985 4.523002 4.137191 42 H 6.263263 5.966504 6.988049 4.223527 3.637275 36 37 38 39 40 36 H 0.000000 37 H 4.279509 0.000000 38 H 5.702149 7.233571 0.000000 39 O 7.336561 6.573346 6.919681 0.000000 40 H 7.997826 7.187252 7.831265 0.959839 0.000000 41 O 8.328848 6.081784 7.869172 2.724995 3.028706 42 H 8.709949 6.515796 7.621626 3.142530 3.549009 41 42 41 O 0.000000 42 H 0.959664 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3811729 0.2143757 0.1588080 Leave Link 202 at Mon Mar 5 07:21:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.7294061492 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032616671 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.7261444822 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3484 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20641 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 390.167 Ang**2 GePol: Cavity volume = 490.154 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152919802 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.7108525020 Hartrees. Leave Link 301 at Mon Mar 5 07:21:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44820 LenP2D= 96885. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.42D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 879 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 07:21:03 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 07:21:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 -0.000060 0.000024 Rot= 1.000000 0.000008 -0.000013 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46369662405 Leave Link 401 at Mon Mar 5 07:21:11 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1915 392. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-13 for 1677 1612. E= -1479.00602275119 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00602275119 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.28D-03 OVMax= 1.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 1.00D+00 E= -1479.00606848983 Delta-E= -0.000045738639 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00606848983 IErMin= 2 ErrMin= 5.99D-05 ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-01 0.109D+01 Coeff: -0.927D-01 0.109D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.30D-04 DE=-4.57D-05 OVMax= 5.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.00D+00 1.07D+00 E= -1479.00607120780 Delta-E= -0.000002717972 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00607120780 IErMin= 3 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-01 0.422D+00 0.636D+00 Coeff: -0.577D-01 0.422D+00 0.636D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.99D-07 MaxDP=6.34D-05 DE=-2.72D-06 OVMax= 3.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.57D-07 CP: 1.00D+00 1.08D+00 9.18D-01 E= -1479.00607167072 Delta-E= -0.000000462922 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00607167072 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 4.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02-0.750D-01 0.280D+00 0.798D+00 Coeff: -0.260D-02-0.750D-01 0.280D+00 0.798D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=2.89D-05 DE=-4.63D-07 OVMax= 1.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 1.07D+00 1.06D+00 8.27D-01 E= -1479.00607178276 Delta-E= -0.000000112037 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00607178276 IErMin= 5 ErrMin= 3.83D-06 ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 9.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.709D-01 0.876D-01 0.392D+00 0.588D+00 Coeff: 0.312D-02-0.709D-01 0.876D-01 0.392D+00 0.588D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=1.19D-05 DE=-1.12D-07 OVMax= 4.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.54D-08 CP: 1.00D+00 1.07D+00 1.08D+00 9.06D-01 7.71D-01 E= -1479.00607179437 Delta-E= -0.000000011609 Rises=F Damp=F DIIS: error= 8.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00607179437 IErMin= 6 ErrMin= 8.80D-07 ErrMax= 8.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.163D-01-0.145D-02 0.467D-01 0.192D+00 0.777D+00 Coeff: 0.133D-02-0.163D-01-0.145D-02 0.467D-01 0.192D+00 0.777D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=3.25D-06 DE=-1.16D-08 OVMax= 8.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.00D+00 1.07D+00 1.09D+00 9.11D-01 7.97D-01 CP: 9.51D-01 E= -1479.00607179502 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00607179502 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03 0.459D-03-0.803D-02-0.162D-01 0.186D-01 0.265D+00 Coeff-Com: 0.740D+00 Coeff: 0.198D-03 0.459D-03-0.803D-02-0.162D-01 0.186D-01 0.265D+00 Coeff: 0.740D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=6.23D-07 DE=-6.53D-10 OVMax= 2.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.07D+00 1.09D+00 9.13D-01 8.04D-01 CP: 1.00D+00 9.59D-01 E= -1479.00607179501 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00607179502 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-04 0.232D-02-0.435D-02-0.148D-01-0.130D-01 0.525D-01 Coeff-Com: 0.398D+00 0.579D+00 Coeff: -0.528D-04 0.232D-02-0.435D-02-0.148D-01-0.130D-01 0.525D-01 Coeff: 0.398D+00 0.579D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=2.00D-07 DE= 1.05D-11 OVMax= 1.03D-06 Error on total polarization charges = 0.00939 SCF Done: E(RM062X) = -1479.00607180 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 KE= 1.473734296232D+03 PE=-7.586954418127D+03 EE= 2.580503197598D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 07:37:19 2018, MaxMem= 3087007744 cpu: 11541.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 07:37:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.53231556D+02 Leave Link 801 at Mon Mar 5 07:37:19 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 07:37:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 07:37:19 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 07:37:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 07:37:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44820 LenP2D= 96885. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 07:37:42 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 07:37:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 07:42:28 2018, MaxMem= 3087007744 cpu: 3435.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.78378255D-01-1.54901915D-01 1.59787176D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000028512 -0.000068086 -0.000140368 2 6 -0.000044706 0.000038333 -0.000048748 3 6 -0.000247828 0.000338852 -0.000007911 4 6 0.000104490 -0.000220455 -0.000113748 5 6 -0.000298710 0.000372045 0.000005867 6 6 0.000092254 -0.000230869 -0.000102430 7 6 -0.000110533 0.000076193 -0.000064863 8 8 0.000004296 -0.000004243 -0.000077695 9 14 0.000038246 0.000059310 0.000031511 10 1 0.000003575 -0.000004555 -0.000011239 11 6 -0.000005478 -0.000044557 -0.000009846 12 6 0.000041675 -0.000085183 0.000026986 13 6 0.000058395 -0.000015201 0.000045454 14 6 0.000037122 0.000012426 0.000028000 15 6 0.000091041 -0.000058159 0.000071651 16 6 0.000046926 0.000000529 0.000034396 17 6 0.000102249 -0.000073133 0.000078963 18 6 0.000078050 -0.000041191 0.000059881 19 1 0.000000901 0.000003685 0.000000648 20 1 0.000008644 -0.000006419 0.000007074 21 1 0.000002468 0.000002132 0.000001459 22 1 0.000010563 -0.000008624 0.000008476 23 1 0.000006946 -0.000004067 0.000005619 24 1 0.000009930 -0.000006527 0.000002876 25 1 0.000003484 -0.000010546 0.000006301 26 6 -0.000008830 -0.000079257 0.000025931 27 6 -0.000014388 -0.000109843 0.000063913 28 1 -0.000010948 0.000006933 -0.000004577 29 1 -0.000032277 0.000047927 0.000001433 30 1 0.000021264 -0.000034276 -0.000013663 31 1 -0.000003458 -0.000007200 0.000001672 32 1 0.000002253 -0.000006163 0.000002895 33 1 -0.000006474 -0.000008665 0.000005603 34 1 -0.000002158 -0.000001574 0.000000104 35 1 0.000000476 -0.000004859 -0.000001522 36 1 -0.000039299 0.000046062 0.000002933 37 1 0.000022983 -0.000026710 -0.000014967 38 1 0.000000280 -0.000012319 0.000009678 39 8 0.000025061 0.000069805 0.000065591 40 1 0.000001990 0.000000513 0.000002319 41 8 -0.000016983 0.000094775 0.000008701 42 1 -0.000002005 0.000003164 0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372045 RMS 0.000076745 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 07:42:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 300 Point Number: 251 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439716 -0.288607 -1.248180 2 6 1.568510 -0.400832 0.584737 3 6 2.636208 0.164417 1.282334 4 6 0.602487 -1.096915 1.315685 5 6 2.733866 0.045786 2.661949 6 6 0.706097 -1.226661 2.692708 7 6 1.770606 -0.653315 3.372386 8 8 -0.334957 -0.526788 -1.209959 9 14 -1.659706 0.373783 -1.316681 10 1 1.136801 0.982539 -1.763062 11 6 1.522515 -1.941334 -2.085335 12 6 3.269378 -0.048319 -1.667981 13 6 -2.328731 0.949152 0.319853 14 6 -3.486355 0.405857 0.881234 15 6 -1.649286 1.937444 1.038880 16 6 -3.950849 0.835018 2.118114 17 6 -2.107336 2.369480 2.275082 18 6 -3.261560 1.817254 2.815713 19 1 -4.031357 -0.357226 0.338140 20 1 -0.745898 2.376714 0.626913 21 1 -4.852018 0.404922 2.537458 22 1 -1.566042 3.134619 2.817424 23 1 -3.622737 2.153461 3.779728 24 1 3.251221 0.289160 -2.712663 25 1 3.787564 0.730431 -1.111806 26 6 2.966058 -2.325917 -2.411848 27 6 3.907258 -1.422456 -1.601921 28 1 1.846997 -0.748208 4.448080 29 1 3.406876 0.711880 0.762512 30 1 -0.241824 -1.532635 0.802463 31 1 3.146682 -3.382361 -2.212948 32 1 3.157250 -2.159959 -3.474231 33 1 3.958724 -1.764599 -0.563475 34 1 1.045717 -2.629163 -1.385871 35 1 0.875162 -1.899781 -2.959591 36 1 3.568359 0.502886 3.178076 37 1 -0.056314 -1.771480 3.234667 38 1 4.920657 -1.452393 -2.004846 39 8 -1.245356 1.679812 -2.231926 40 1 -1.909582 2.363547 -2.344182 41 8 -2.888286 -0.480762 -1.990472 42 1 -2.660514 -1.086941 -2.698725 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10659 NET REACTION COORDINATE UP TO THIS POINT = 27.87355 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. Point Number252 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 07:42:29 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.439926 -0.289091 -1.249196 2 6 0 1.567681 -0.400136 0.583731 3 6 0 2.631707 0.170816 1.282246 4 6 0 0.604422 -1.101126 1.313624 5 6 0 2.728623 0.052628 2.661964 6 6 0 0.707588 -1.230739 2.690676 7 6 0 1.768545 -0.651916 3.371352 8 8 0 -0.334914 -0.526847 -1.211022 9 14 0 -1.659394 0.374233 -1.316435 10 1 0 1.137570 0.981573 -1.765532 11 6 0 1.522406 -1.942162 -2.085541 12 6 0 3.270138 -0.049894 -1.667462 13 6 0 -2.327674 0.948887 0.320656 14 6 0 -3.485678 0.406093 0.881734 15 6 0 -1.647605 1.936386 1.040185 16 6 0 -3.949982 0.835019 2.118763 17 6 0 -2.105436 2.368148 2.276560 18 6 0 -3.260091 1.816484 2.816846 19 1 0 -4.031153 -0.356376 0.338254 20 1 0 -0.743962 2.375319 0.628427 21 1 0 -4.851480 0.405349 2.537839 22 1 0 -1.563665 3.132678 2.819286 23 1 0 -3.621131 2.152526 3.780971 24 1 0 3.253506 0.287772 -2.712099 25 1 0 3.788439 0.728126 -1.110411 26 6 0 2.965903 -2.327380 -2.411391 27 6 0 3.906959 -1.424504 -1.600716 28 1 0 1.844512 -0.746639 4.447089 29 1 0 3.399784 0.722593 0.763060 30 1 0 -0.237462 -1.540544 0.799452 31 1 0 3.145898 -3.383956 -2.212618 32 1 0 3.157763 -2.161271 -3.473634 33 1 0 3.957182 -1.766524 -0.562155 34 1 0 1.045247 -2.629527 -1.385859 35 1 0 0.875246 -1.900845 -2.959949 36 1 0 3.560121 0.514191 3.179011 37 1 0 -0.052501 -1.779470 3.231965 38 1 0 4.920739 -1.455159 -2.002630 39 8 0 -1.245000 1.680733 -2.231023 40 1 0 -1.909308 2.364395 -2.343182 41 8 0 -2.888533 -0.479468 -1.990321 42 1 0 -2.660945 -1.086142 -2.698205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840726 0.000000 3 C 2.835499 1.395013 0.000000 4 C 2.815229 1.397140 2.393472 0.000000 5 C 4.132153 2.423187 1.388159 2.767924 0.000000 6 C 4.116504 2.422577 2.765912 1.386980 2.394251 7 C 4.646407 2.806166 2.405473 2.406494 1.386133 8 O 1.791101 2.618599 3.937507 2.754267 4.972029 9 Si 3.170221 3.824172 5.020764 3.770777 5.931761 10 H 1.404496 2.759194 3.489803 3.755408 4.795530 11 C 1.854433 3.083003 4.127616 3.619994 5.288946 12 C 1.892574 2.844099 3.026067 4.134974 4.364365 13 C 4.265189 4.130722 5.111313 3.712914 5.643682 14 C 5.411628 5.125939 6.134996 4.380315 6.473925 15 C 4.441492 4.000718 4.635552 3.791157 5.032900 16 C 6.454292 5.858885 6.667801 5.013931 6.746183 17 C 5.662284 4.901107 5.315774 4.506266 5.373853 18 C 6.561730 5.762602 6.306863 5.070166 6.244989 19 H 5.697124 5.604383 6.750019 4.795263 7.159713 20 H 3.923508 3.612318 4.084416 3.791215 4.646398 21 H 7.376020 6.758178 7.591417 5.790944 7.589321 22 H 6.105948 5.223390 5.360622 4.989260 5.285375 23 H 7.541774 6.607737 7.019173 5.876167 6.780938 24 H 2.400402 3.765332 4.044144 5.015291 5.404753 25 H 2.563105 3.012451 2.715406 4.400009 3.976219 26 C 2.798915 3.826232 4.471646 4.577776 5.608892 27 C 2.738427 3.360559 3.533098 4.416413 4.662707 28 H 5.728936 3.888732 3.387866 3.388523 2.146428 29 H 2.985585 2.156219 1.078866 3.382769 2.122533 30 H 2.928604 2.146068 3.375497 1.079921 3.847702 31 H 3.662884 4.383323 5.011474 4.909664 5.978778 32 H 3.377003 4.700231 5.322946 5.528228 6.536901 33 H 2.998568 2.981575 2.985294 3.899013 3.900463 34 H 2.377413 3.020333 4.180618 3.133297 5.139318 35 H 2.417291 3.910149 5.037178 4.356183 6.233537 36 H 4.974887 3.397247 2.139527 3.850334 1.082481 37 H 4.952713 3.397160 3.848376 2.138160 3.378778 38 H 3.747458 4.364097 4.321327 5.454675 5.370031 39 O 3.471745 4.490437 5.445344 4.870691 6.510125 40 H 4.410800 5.319671 6.210985 5.630356 7.204593 41 O 4.395573 5.146831 6.450241 4.848014 7.312956 42 H 4.421771 5.396571 6.740630 5.172776 7.686069 6 7 8 9 10 6 C 0.000000 7 C 1.387078 0.000000 8 O 4.099453 5.043643 0.000000 9 Si 4.922954 5.897380 1.605398 0.000000 10 H 4.993696 5.427153 2.179684 2.897163 0.000000 11 C 4.897172 5.612753 2.493499 4.010119 2.966266 12 C 5.191765 5.292151 3.664999 4.960180 2.370947 13 C 4.424995 5.352413 2.914605 1.859273 4.044893 14 C 4.851286 5.909690 3.895808 2.858020 5.358509 15 C 4.278053 4.878906 3.585889 2.827387 4.067052 16 C 5.127124 6.039993 5.100085 4.154480 6.402531 17 C 4.586565 5.032602 4.866104 4.133312 5.364530 18 C 5.004395 5.629179 5.501961 4.661151 6.405832 19 H 5.362281 6.551604 4.011420 2.982788 5.738616 20 H 4.400400 4.795881 3.460269 2.936810 3.348691 21 H 5.796842 6.755537 5.943257 5.004579 7.397280 22 H 4.920827 5.072627 5.580800 4.972160 5.739727 23 H 5.601163 6.089440 6.549675 5.744065 7.401354 24 H 6.162593 6.332180 3.974116 5.108027 2.419615 25 H 5.270394 5.105946 4.311279 5.463202 2.742358 26 C 5.686272 6.138482 3.946922 5.467267 3.835245 27 C 5.356264 5.467281 4.353290 5.856667 3.672314 28 H 2.147542 1.082568 6.067324 6.837538 6.487152 29 H 3.844363 3.369481 4.405232 5.480961 3.402714 30 H 2.136779 3.380591 2.253682 3.188297 3.851094 31 H 5.884215 6.367250 4.613277 6.165870 4.826087 32 H 6.698355 7.145762 4.470967 5.855535 4.108073 33 H 4.629021 4.637344 4.514412 6.057863 4.117082 34 H 4.323050 5.202419 2.521245 4.042583 3.632179 35 H 5.692690 6.514843 2.532016 3.781735 3.131099 36 H 3.379378 2.146286 5.960490 6.889990 5.525912 37 H 1.082513 2.146396 4.624819 5.282848 5.832204 38 H 6.310953 6.281816 5.395396 6.864087 4.506246 39 O 6.042548 6.775641 2.596549 1.647767 2.526291 40 H 6.716611 7.435095 3.481348 2.253311 3.395488 41 O 5.950481 7.103917 2.670303 1.641252 4.288901 42 H 6.356725 7.526516 2.816903 2.246127 4.424255 11 12 13 14 15 11 C 0.000000 12 C 2.609604 0.000000 13 C 5.382478 6.023759 0.000000 14 C 6.276936 7.235148 1.396570 0.000000 15 C 5.904427 5.954901 1.398345 2.396959 0.000000 16 C 7.438813 8.200531 2.424466 1.389171 2.770791 17 C 7.125162 7.092181 2.426778 2.774935 1.387318 18 C 7.812368 8.138567 2.802336 2.405150 2.402293 19 H 6.263506 7.577973 2.146127 1.083639 3.380941 20 H 5.580564 5.221663 2.153504 3.385118 1.085716 21 H 8.216621 9.157100 3.403076 2.146648 3.853810 22 H 7.702932 7.322931 3.405261 3.857785 2.145545 23 H 8.811265 9.056801 3.885299 3.387321 3.384291 24 H 2.891694 1.097981 6.386255 7.638472 6.388932 25 H 3.635413 1.088236 6.285184 7.548850 5.969550 26 C 1.529135 2.415146 6.798527 7.742057 7.167812 27 C 2.487794 1.516426 6.942284 8.010289 7.008788 28 H 6.648931 6.317088 6.108142 6.515479 5.567809 29 H 4.328971 2.553621 5.748974 6.893754 5.198675 30 H 3.403177 4.539929 3.285651 3.787753 3.759720 31 H 2.175005 3.380622 7.426372 8.241195 7.865395 32 H 2.156202 2.780791 7.359330 8.348407 7.762532 33 H 2.877445 2.154194 6.903060 7.886777 6.905988 34 H 1.090736 3.418179 5.205175 5.906459 5.829640 35 H 1.088629 3.291208 5.398337 6.252852 6.090171 36 H 6.156416 4.887799 6.559366 7.411643 5.806688 37 H 5.548213 6.167313 4.593045 4.699678 4.599548 38 H 3.434053 2.193535 7.982268 9.080290 7.994025 39 O 4.561257 4.868176 2.866853 4.041609 3.305790 40 H 5.512665 5.754307 3.045443 4.089006 3.420358 41 O 4.648109 6.182070 2.774054 3.064229 4.069424 42 H 4.313763 6.108517 3.655945 3.965213 4.913053 16 17 18 19 20 16 C 0.000000 17 C 2.403692 0.000000 18 C 1.387999 1.389054 0.000000 19 H 2.143880 3.858555 3.385155 0.000000 20 H 3.856448 2.137757 3.381181 4.283922 0.000000 21 H 1.083023 3.385499 2.145149 2.468063 4.939468 22 H 3.385924 1.082854 2.147146 4.941408 2.458732 23 H 2.146370 2.146410 1.082964 4.279603 4.273905 24 H 8.690625 7.611369 8.679467 7.923752 5.612194 25 H 8.385831 6.992782 8.141846 8.026256 5.126350 26 C 8.851696 8.351248 9.125189 7.772013 6.717066 27 C 8.981731 8.097306 9.021389 8.241002 6.406153 28 H 6.441965 5.478611 5.940056 7.180408 5.570368 29 H 7.474599 5.941883 7.054684 7.520868 4.463212 30 H 4.600727 4.577013 4.947302 4.000880 3.952186 31 H 9.322668 8.989768 9.663166 8.196538 7.508116 32 H 9.527471 9.015632 9.827590 8.334785 7.254724 33 H 8.745204 7.868236 8.737541 8.161663 6.377547 34 H 7.016964 6.951034 7.481022 5.823196 5.683934 35 H 7.520711 7.384429 8.018161 6.110342 5.812389 36 H 7.591357 6.029105 6.952872 8.152007 5.338015 37 H 4.823395 4.725471 4.836512 5.121370 4.951646 38 H 10.045920 9.071730 10.042758 9.317909 7.326927 39 O 5.191608 4.640172 5.436911 4.302748 2.984954 40 H 5.139289 4.623905 5.361968 4.369773 3.191961 41 O 4.442873 5.189261 5.340253 2.596727 4.427961 42 H 5.343749 6.081858 6.260990 3.410295 5.169431 21 22 23 24 25 21 H 0.000000 22 H 4.281036 0.000000 23 H 2.472198 2.473601 0.000000 24 H 9.657457 7.867328 9.638356 0.000000 25 H 9.384142 7.061827 8.992010 1.745128 0.000000 26 C 9.647495 8.814147 10.089792 2.648049 3.421291 27 C 9.858308 8.380456 9.921180 2.143376 2.210941 28 H 7.057522 5.414288 6.222710 7.369481 6.069563 29 H 8.445936 5.888327 7.774685 3.505310 1.913368 30 H 5.300722 5.260945 5.829016 5.278313 5.000232 31 H 10.044089 9.485070 10.600397 3.707108 4.305455 32 H 10.337955 9.482542 10.825504 2.566498 3.785656 33 H 9.587467 8.118871 9.573532 3.055741 2.559753 34 H 7.705665 7.595569 8.446256 3.891781 4.344515 35 H 8.266776 8.042649 9.060200 3.241543 4.338085 36 H 8.436704 5.765332 7.390323 5.903428 4.300818 37 H 5.318406 5.155882 5.338269 7.108803 6.316414 38 H 10.934972 9.292288 10.928356 2.514125 2.616275 39 O 6.113538 5.264533 6.481717 4.733744 5.243924 40 H 6.026491 5.230755 6.362426 5.577017 6.054868 41 O 5.014009 6.159155 6.385287 6.231714 6.842111 42 H 5.868487 7.031726 7.306890 6.071949 6.885290 26 27 28 29 30 26 C 0.000000 27 C 1.535567 0.000000 28 H 7.127062 6.425662 0.000000 29 H 4.423542 3.233371 4.260233 0.000000 30 H 4.603278 4.790668 4.274360 4.284002 0.000000 31 H 1.090074 2.189313 7.280162 5.077683 4.890589 32 H 1.092137 2.147544 8.152526 5.130772 5.492915 33 H 2.171836 1.094582 5.531371 2.874472 4.415890 34 H 2.198164 3.112497 6.181212 4.625841 2.758045 35 H 2.203110 3.356442 7.558828 5.207352 3.937135 36 H 6.299223 5.169586 2.478110 2.430218 4.930099 37 H 6.423273 6.257645 2.478291 4.926873 2.451207 38 H 2.179275 1.090975 7.180811 3.834703 5.870775 39 O 5.816288 6.048344 7.748187 5.608617 4.536026 40 H 6.766468 6.981115 8.359275 6.366374 5.283916 41 O 6.153576 6.871942 7.994582 6.969145 3.992103 42 H 5.769259 6.667558 8.453971 7.210014 4.279410 31 32 33 34 35 31 H 0.000000 32 H 1.756491 0.000000 33 H 2.449143 3.044932 0.000000 34 H 2.380216 3.006791 3.146845 0.000000 35 H 2.813180 2.354056 3.907146 1.742882 0.000000 36 H 6.666093 7.181760 4.399504 6.086509 7.122344 37 H 6.515183 7.444234 5.520242 4.822027 6.262208 38 H 2.629528 2.402194 1.760783 4.096216 4.181042 39 O 6.703089 5.974060 6.459984 4.953572 4.225456 40 H 7.656089 6.887291 7.392716 5.880912 5.130927 41 O 6.700733 6.448749 7.110554 4.523577 4.138420 42 H 6.263798 5.967793 6.987506 4.223760 3.638254 36 37 38 39 40 36 H 0.000000 37 H 4.279570 0.000000 38 H 5.707804 7.227674 0.000000 39 O 7.329289 6.575659 6.921151 0.000000 40 H 7.989526 7.190383 7.832913 0.959833 0.000000 41 O 8.324331 6.083202 7.869997 2.724996 3.028357 42 H 8.706571 6.515489 7.622462 3.143048 3.549254 41 42 41 O 0.000000 42 H 0.959661 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3812226 0.2144237 0.1588750 Leave Link 202 at Mon Mar 5 07:42:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.8248375313 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032627390 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.8215747923 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-10 GePol: Maximum weight of points = 0.20639 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 390.201 Ang**2 GePol: Cavity volume = 490.169 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152922829 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.8062825094 Hartrees. Leave Link 301 at Mon Mar 5 07:42:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44826 LenP2D= 96897. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 879 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 07:42:33 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 07:42:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000040 0.000035 Rot= 1.000000 0.000007 -0.000012 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46374909475 Leave Link 401 at Mon Mar 5 07:42:41 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2690. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 2540 685. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 2690. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-13 for 1678 1613. E= -1479.00604988003 DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00604988003 IErMin= 1 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=7.46D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 E= -1479.00609813426 Delta-E= -0.000048254225 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00609813426 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.14D-04 DE=-4.83D-05 OVMax= 4.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00610130538 Delta-E= -0.000003171121 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00610130538 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.434D-01 0.977D+00 Coeff: -0.202D-01 0.434D-01 0.977D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=4.16D-05 DE=-3.17D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.35D-07 CP: 1.00D+00 1.11D+00 1.03D+00 E= -1479.00610143936 Delta-E= -0.000000133980 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00610143936 IErMin= 4 ErrMin= 8.83D-06 ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 8.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.112D+00 0.529D+00 0.580D+00 Coeff: 0.229D-02-0.112D+00 0.529D+00 0.580D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.92D-05 DE=-1.34D-07 OVMax= 7.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.74D-01 E= -1479.00610151455 Delta-E= -0.000000075195 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00610151455 IErMin= 5 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.537D-01 0.124D+00 0.242D+00 0.685D+00 Coeff: 0.302D-02-0.537D-01 0.124D+00 0.242D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.84D-06 DE=-7.52D-08 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.14D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.12D-01 7.89D-01 E= -1479.00610151878 Delta-E= -0.000000004230 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00610151878 IErMin= 6 ErrMin= 6.23D-07 ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.118D-01 0.250D-02 0.464D-01 0.275D+00 0.687D+00 Coeff: 0.102D-02-0.118D-01 0.250D-02 0.464D-01 0.275D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.37D-06 DE=-4.23D-09 OVMax= 5.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.18D-01 8.38D-01 CP: 9.31D-01 E= -1479.00610151910 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00610151910 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04 0.339D-02-0.173D-01-0.168D-01 0.117D-01 0.262D+00 Coeff-Com: 0.757D+00 Coeff: -0.328D-04 0.339D-02-0.173D-01-0.168D-01 0.117D-01 0.262D+00 Coeff: 0.757D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.95D-07 DE=-3.14D-10 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.01D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.23D-01 8.50D-01 CP: 1.01D+00 9.09D-01 E= -1479.00610151906 Delta-E= 0.000000000043 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00610151910 IErMin= 8 ErrMin= 5.08D-08 ErrMax= 5.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04 0.240D-02-0.873D-02-0.110D-01-0.100D-01 0.855D-01 Coeff-Com: 0.360D+00 0.582D+00 Coeff: -0.777D-04 0.240D-02-0.873D-02-0.110D-01-0.100D-01 0.855D-01 Coeff: 0.360D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=1.56D-07 DE= 4.27D-11 OVMax= 6.48D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00610152 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473734109768D+03 PE=-7.587146572045D+03 EE= 2.580600078248D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 07:58:49 2018, MaxMem= 3087007744 cpu: 11555.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 07:58:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.52428328D+02 Leave Link 801 at Mon Mar 5 07:58:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 07:58:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 07:58:50 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 07:58:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 07:58:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44826 LenP2D= 96897. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 07:59:13 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 07:59:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 08:04:00 2018, MaxMem= 3087007744 cpu: 3442.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.79097204D-01-1.55929152D-01 1.60147194D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000031657 -0.000066962 -0.000140375 2 6 -0.000038003 0.000039289 -0.000039323 3 6 -0.000259606 0.000341202 -0.000018216 4 6 0.000116954 -0.000221891 -0.000123364 5 6 -0.000288949 0.000364372 0.000016993 6 6 0.000089295 -0.000210700 -0.000095501 7 6 -0.000115500 0.000077421 -0.000074416 8 8 0.000001794 -0.000005186 -0.000076710 9 14 0.000043916 0.000053977 0.000031687 10 1 0.000003716 -0.000005057 -0.000010929 11 6 -0.000005909 -0.000044596 -0.000012427 12 6 0.000039712 -0.000084756 0.000028707 13 6 0.000056796 -0.000013639 0.000042244 14 6 0.000036916 0.000012489 0.000026113 15 6 0.000090836 -0.000057340 0.000069716 16 6 0.000046724 0.000000026 0.000036497 17 6 0.000102593 -0.000071294 0.000081794 18 6 0.000080335 -0.000042920 0.000062476 19 1 0.000001426 0.000004187 0.000000542 20 1 0.000008693 -0.000006324 0.000006602 21 1 0.000002709 0.000001961 0.000001832 22 1 0.000010623 -0.000008963 0.000008345 23 1 0.000007472 -0.000004522 0.000005651 24 1 0.000010805 -0.000006873 0.000003685 25 1 0.000003712 -0.000011177 0.000007268 26 6 -0.000007254 -0.000079203 0.000023574 27 6 -0.000018118 -0.000111597 0.000066926 28 1 -0.000011881 0.000006918 -0.000004333 29 1 -0.000043176 0.000043025 0.000005765 30 1 0.000031441 -0.000030220 -0.000010426 31 1 -0.000003641 -0.000006966 0.000001220 32 1 0.000002362 -0.000005887 0.000002979 33 1 -0.000007592 -0.000008527 0.000004830 34 1 -0.000002182 -0.000001074 0.000000074 35 1 0.000000389 -0.000004866 -0.000001796 36 1 -0.000057584 0.000040104 -0.000004647 37 1 0.000032134 -0.000028699 -0.000018598 38 1 -0.000000624 -0.000012661 0.000010643 39 8 0.000026277 0.000062807 0.000066129 40 1 -0.000000015 0.000006770 0.000005768 41 8 -0.000017288 0.000092880 0.000012373 42 1 -0.000001965 0.000004466 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364372 RMS 0.000076499 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 08:04:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 300 Point Number: 252 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.439926 -0.289091 -1.249196 2 6 1.567681 -0.400136 0.583731 3 6 2.631707 0.170816 1.282246 4 6 0.604422 -1.101126 1.313624 5 6 2.728623 0.052628 2.661964 6 6 0.707588 -1.230739 2.690676 7 6 1.768545 -0.651916 3.371352 8 8 -0.334914 -0.526847 -1.211022 9 14 -1.659394 0.374233 -1.316435 10 1 1.137570 0.981573 -1.765532 11 6 1.522406 -1.942162 -2.085541 12 6 3.270138 -0.049894 -1.667462 13 6 -2.327674 0.948887 0.320656 14 6 -3.485678 0.406093 0.881734 15 6 -1.647605 1.936386 1.040185 16 6 -3.949982 0.835019 2.118763 17 6 -2.105436 2.368148 2.276560 18 6 -3.260091 1.816484 2.816846 19 1 -4.031153 -0.356376 0.338254 20 1 -0.743962 2.375319 0.628427 21 1 -4.851480 0.405349 2.537839 22 1 -1.563665 3.132678 2.819286 23 1 -3.621131 2.152526 3.780971 24 1 3.253506 0.287772 -2.712099 25 1 3.788439 0.728126 -1.110411 26 6 2.965903 -2.327380 -2.411391 27 6 3.906959 -1.424504 -1.600716 28 1 1.844512 -0.746639 4.447089 29 1 3.399784 0.722593 0.763060 30 1 -0.237462 -1.540544 0.799452 31 1 3.145898 -3.383956 -2.212618 32 1 3.157763 -2.161271 -3.473634 33 1 3.957182 -1.766524 -0.562155 34 1 1.045247 -2.629527 -1.385859 35 1 0.875246 -1.900845 -2.959949 36 1 3.560121 0.514191 3.179011 37 1 -0.052501 -1.779470 3.231965 38 1 4.920739 -1.455159 -2.002630 39 8 -1.245000 1.680733 -2.231023 40 1 -1.909308 2.364395 -2.343182 41 8 -2.888533 -0.479468 -1.990321 42 1 -2.660945 -1.086142 -2.698205 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 27.98505 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. Point Number253 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 08:04:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440147 -0.289570 -1.250211 2 6 0 1.566880 -0.399434 0.582719 3 6 0 2.627163 0.177213 1.282159 4 6 0 0.606431 -1.105325 1.311539 5 6 0 2.723354 0.059406 2.661976 6 6 0 0.709068 -1.234720 2.688630 7 6 0 1.766448 -0.650496 3.370309 8 8 0 -0.334863 -0.526929 -1.212069 9 14 0 -1.659068 0.374652 -1.316183 10 1 0 1.138333 0.980611 -1.767983 11 6 0 1.522295 -1.942973 -2.085783 12 6 0 3.270897 -0.051466 -1.666903 13 6 0 -2.326636 0.948638 0.321439 14 6 0 -3.485009 0.406336 0.882228 15 6 0 -1.645948 1.935351 1.041465 16 6 0 -3.949103 0.835006 2.119424 17 6 0 -2.103541 2.366827 2.278032 18 6 0 -3.258601 1.815691 2.817997 19 1 0 -4.030953 -0.355523 0.338365 20 1 0 -0.742056 2.373957 0.629910 21 1 0 -4.850911 0.405742 2.538249 22 1 0 -1.561288 3.130747 2.821137 23 1 0 -3.619477 2.151538 3.782251 24 1 0 3.255860 0.286419 -2.711482 25 1 0 3.789315 0.725776 -1.108913 26 6 0 2.965746 -2.328819 -2.410975 27 6 0 3.906620 -1.426568 -1.599475 28 1 0 1.841970 -0.745051 4.446091 29 1 0 3.392586 0.733346 0.763633 30 1 0 -0.232949 -1.548479 0.796394 31 1 0 3.145105 -3.385537 -2.212379 32 1 0 3.158295 -2.162502 -3.473065 33 1 0 3.955516 -1.768495 -0.560808 34 1 0 1.044778 -2.629878 -1.385886 35 1 0 0.875319 -1.901878 -2.960336 36 1 0 3.551777 0.525424 3.179944 37 1 0 -0.048615 -1.787449 3.229212 38 1 0 4.920809 -1.457956 -2.000302 39 8 0 -1.244649 1.681626 -2.230118 40 1 0 -1.908845 2.365498 -2.341663 41 8 0 -2.888769 -0.478212 -1.990145 42 1 0 -2.661491 -1.084883 -2.698129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840588 0.000000 3 C 2.835452 1.394968 0.000000 4 C 2.814800 1.397112 2.393559 0.000000 5 C 4.132022 2.423071 1.388174 2.767967 0.000000 6 C 4.116096 2.422479 2.766009 1.386960 2.394331 7 C 4.646068 2.805979 2.405474 2.406459 1.386133 8 O 1.791216 2.618043 3.935808 2.754846 4.970383 9 Si 3.170280 3.822536 5.016188 3.771968 5.927120 10 H 1.404471 2.759344 3.487897 3.757327 4.794314 11 C 1.854365 3.083083 4.130248 3.616940 5.290867 12 C 1.892611 2.843511 3.027153 4.132930 4.364779 13 C 4.265196 4.128563 5.104724 3.715097 5.636599 14 C 5.411907 5.124506 6.129526 4.382843 6.467738 15 C 4.441400 3.997991 4.626928 3.793661 5.023547 16 C 6.454698 5.857592 6.661906 5.017017 6.739258 17 C 5.662390 4.898804 5.307140 4.509312 5.363816 18 C 6.562062 5.760947 6.299653 5.073482 6.236398 19 H 5.697442 5.603336 6.745744 4.797353 7.154858 20 H 3.923167 3.609031 4.074647 3.793209 4.636324 21 H 7.376536 6.757252 7.586276 5.794025 7.583188 22 H 6.105985 5.220932 5.351163 4.992214 5.274147 23 H 7.542179 6.606266 7.012056 5.879615 6.772262 24 H 2.400811 3.764945 4.044299 5.014093 5.404549 25 H 2.563101 3.011135 2.714543 4.397984 3.974912 26 C 2.798814 3.826428 4.475943 4.573883 5.612236 27 C 2.738292 3.360262 3.537363 4.412306 4.665640 28 H 5.728593 3.888544 3.387856 3.388477 2.146406 29 H 2.985623 2.156182 1.078900 3.382835 2.122681 30 H 2.927916 2.146008 3.375533 1.079963 3.847781 31 H 3.663013 4.384082 5.017294 4.905326 5.983714 32 H 3.376535 4.700042 5.326210 5.524677 6.539478 33 H 2.998262 2.981201 2.991124 3.893821 3.904584 34 H 2.377344 3.020410 4.183559 3.129299 5.141503 35 H 2.417249 3.910094 5.038882 4.353815 6.234762 36 H 4.974884 3.397169 2.139568 3.850369 1.082473 37 H 4.952300 3.397107 3.848468 2.138188 3.378823 38 H 3.747369 4.363634 4.325406 5.450366 5.372898 39 O 3.471881 4.488603 5.439694 4.872055 6.504554 40 H 4.410941 5.317662 6.204518 5.631972 7.198037 41 O 4.395748 5.145741 6.446942 4.848795 7.309390 42 H 4.421812 5.395640 6.738356 5.172733 7.683533 6 7 8 9 10 6 C 0.000000 7 C 1.387104 0.000000 8 O 4.099538 5.042715 0.000000 9 Si 4.923076 5.894769 1.605368 0.000000 10 H 4.995334 5.427438 2.179914 2.897717 0.000000 11 C 4.894688 5.612401 2.493510 4.010578 2.965765 12 C 5.189772 5.291098 3.665303 4.960760 2.371335 13 C 4.425623 5.348474 2.914808 1.859278 4.046322 14 C 4.852467 5.906373 3.896214 2.857985 5.359917 15 C 4.278855 4.873865 3.586110 2.827448 4.068999 16 C 5.128969 6.036469 5.100632 4.154466 6.404307 17 C 4.588082 5.027338 4.866503 4.133365 5.366711 18 C 5.006410 5.624789 5.502503 4.661174 6.407933 19 H 5.363257 6.549011 4.011771 2.982704 5.739641 20 H 4.400754 4.790584 3.460322 2.936905 3.350696 21 H 5.798887 6.752585 5.943858 5.004545 7.398997 22 H 4.922334 5.066875 5.581170 4.972227 5.742044 23 H 5.603485 6.085168 6.550275 5.744089 7.403575 24 H 6.161268 6.331220 3.975307 5.109908 2.419920 25 H 5.268093 5.103876 4.311468 5.463619 2.743541 26 C 5.682923 6.138267 3.946923 5.467744 3.834736 27 C 5.352475 5.466386 4.353116 5.856751 3.672373 28 H 2.147537 1.082567 6.066380 6.834824 6.487506 29 H 3.844498 3.369585 4.402904 5.474806 3.398805 30 H 2.136913 3.380681 2.255632 3.192997 3.853926 31 H 5.880491 6.367696 4.613289 6.166219 4.825750 32 H 6.695220 7.145290 4.470945 5.856302 4.106909 33 H 4.624195 4.636337 4.513643 6.056997 4.117204 34 H 4.319820 5.201938 2.521114 4.042628 3.631856 35 H 5.690655 6.514379 2.532086 3.782716 3.130435 36 H 3.379421 2.146258 5.958456 6.884098 5.523938 37 H 1.082507 2.146399 4.625562 5.284776 5.834635 38 H 6.306717 6.280561 5.395388 6.864492 4.506407 39 O 6.042860 6.772760 2.596506 1.647786 2.526578 40 H 6.717059 7.431731 3.481312 2.253324 3.395927 41 O 5.950435 7.101775 2.670246 1.641270 4.288948 42 H 6.356122 7.524711 2.816538 2.246078 4.423811 11 12 13 14 15 11 C 0.000000 12 C 2.609764 0.000000 13 C 5.382415 6.023794 0.000000 14 C 6.277056 7.235325 1.396569 0.000000 15 C 5.904137 5.954668 1.398348 2.396955 0.000000 16 C 7.438893 8.200641 2.424471 1.389171 2.770790 17 C 7.124882 7.091914 2.426785 2.774932 1.387321 18 C 7.812270 8.138486 2.802345 2.405149 2.402297 19 H 6.263788 7.578296 2.146116 1.083637 3.380932 20 H 5.580157 5.221285 2.153505 3.385113 1.085714 21 H 8.216805 9.157299 3.403079 2.146647 3.853810 22 H 7.702531 7.322500 3.405268 3.857782 2.145547 23 H 8.811166 9.056697 3.885309 3.387321 3.384296 24 H 2.892566 1.097970 6.387598 7.639925 6.389939 25 H 3.635365 1.088217 6.284937 7.548674 5.969027 26 C 1.529110 2.415180 6.798317 7.741995 7.167301 27 C 2.487605 1.516442 6.941541 8.009655 7.007716 28 H 6.648503 6.315980 6.103984 6.511799 5.562518 29 H 4.333571 2.556999 5.740330 6.886386 5.187372 30 H 3.397565 4.537160 3.293129 3.795335 3.767453 31 H 2.174978 3.380739 7.425985 8.240953 7.864702 32 H 2.156210 2.780534 7.359478 8.348712 7.762353 33 H 2.876900 2.154144 6.901203 7.885027 6.903778 34 H 1.090741 3.418009 5.204533 5.906091 5.828667 35 H 1.088627 3.291776 5.398889 6.253448 6.090610 36 H 6.159518 4.889134 6.550259 7.403380 5.794595 37 H 5.544467 6.164799 4.596813 4.704235 4.604014 38 H 3.434013 2.193531 7.981706 9.079777 7.993071 39 O 4.562294 4.869392 2.866777 4.041321 3.305855 40 H 5.513721 5.755584 3.045350 4.088531 3.420483 41 O 4.648888 6.182887 2.774043 3.064058 4.069466 42 H 4.314551 6.109387 3.655835 3.964956 4.913014 16 17 18 19 20 16 C 0.000000 17 C 2.403691 0.000000 18 C 1.387998 1.389056 0.000000 19 H 2.143882 3.858550 3.385154 0.000000 20 H 3.856446 2.137756 3.381181 4.283912 0.000000 21 H 1.083023 3.385500 2.145149 2.468065 4.939466 22 H 3.385925 1.082855 2.147150 4.941404 2.458730 23 H 2.146369 2.146412 1.082964 4.279604 4.273907 24 H 8.691956 7.612262 8.680554 7.925358 5.613025 25 H 8.385536 6.992153 8.141355 8.026233 5.125751 26 C 8.851522 8.350661 9.124779 7.772165 6.716462 27 C 8.980942 8.096107 9.020349 8.240596 6.405024 28 H 6.437895 5.472781 5.934974 7.177491 5.564948 29 H 7.466519 5.930352 7.044868 7.515012 4.450252 30 H 4.608819 4.585193 4.955713 4.007214 3.958840 31 H 9.322301 8.988980 9.662551 8.196528 7.507356 32 H 9.527649 9.015368 9.827514 8.335314 7.254419 33 H 8.743275 7.865880 8.735341 8.160188 6.375334 34 H 7.016514 6.950055 7.480293 5.823124 5.682831 35 H 7.521273 7.384846 8.018649 6.110985 5.812790 36 H 7.581803 6.015549 6.940968 8.145454 5.325105 37 H 4.829359 4.731329 4.843111 5.125077 4.955253 38 H 10.045156 9.070535 10.041689 9.317658 7.325954 39 O 5.191276 4.640109 5.436675 4.302391 2.985244 40 H 5.138712 4.623796 5.361550 4.369193 3.192446 41 O 4.442680 5.189235 5.340130 2.596458 4.428085 42 H 5.343476 6.081759 6.260792 3.409939 5.169492 21 22 23 24 25 21 H 0.000000 22 H 4.281039 0.000000 23 H 2.472200 2.473606 0.000000 24 H 9.658864 7.867973 9.639372 0.000000 25 H 9.383907 7.061029 8.991467 1.745233 0.000000 26 C 9.647422 8.813393 10.089340 2.648385 3.421138 27 C 9.857610 8.379078 9.920078 2.143450 2.210656 28 H 7.053995 5.407814 6.217581 7.368438 6.067418 29 H 8.438710 5.875519 7.764814 3.506403 1.914126 30 H 5.308353 5.268703 5.837297 5.276726 4.998104 31 H 10.043830 9.484112 10.599733 3.707376 4.305292 32 H 10.338237 9.482085 10.825374 2.566465 3.785439 33 H 9.585646 8.116357 9.571276 3.055747 2.559186 34 H 7.705386 7.594434 8.445522 3.892413 4.343917 35 H 8.267361 8.042997 9.060676 3.243077 4.338630 36 H 8.428004 5.749773 7.377933 5.903694 4.300100 37 H 5.324431 5.161720 5.345327 7.107203 6.313901 38 H 10.934273 9.290859 10.927161 2.514096 2.616016 39 O 6.113127 5.264541 6.481450 4.736338 5.245145 40 H 6.025773 5.230766 6.361947 5.579742 6.056186 41 O 5.013753 6.159158 6.385144 6.233896 6.842731 42 H 5.868149 7.031663 7.306674 6.074183 6.886000 26 27 28 29 30 26 C 0.000000 27 C 1.535524 0.000000 28 H 7.126749 6.424649 0.000000 29 H 4.431386 3.242490 4.260349 0.000000 30 H 4.596497 4.784462 4.274468 4.283959 0.000000 31 H 1.090075 2.189318 7.280491 5.087543 4.882493 32 H 1.092141 2.147540 8.151988 5.137162 5.486878 33 H 2.171802 1.094593 5.530240 2.886216 4.408360 34 H 2.198081 3.111866 6.180619 4.630757 2.750337 35 H 2.203170 3.356583 7.558295 5.210468 3.932705 36 H 6.304642 5.174846 2.478038 2.430460 4.930166 37 H 6.418033 6.252226 2.478246 4.927003 2.451467 38 H 2.179295 1.090975 7.179378 3.844035 5.864377 39 O 5.817542 6.049311 7.745176 5.600511 4.540582 40 H 6.767795 6.982138 8.355701 6.357040 5.289163 41 O 6.154445 6.872359 7.992261 6.964667 3.995454 42 H 5.770236 6.668124 8.452013 7.207052 4.280704 31 32 33 34 35 31 H 0.000000 32 H 1.756507 0.000000 33 H 2.449342 3.045003 0.000000 34 H 2.380227 3.006943 3.145652 0.000000 35 H 2.812936 2.354314 3.906806 1.742869 0.000000 36 H 6.673691 7.186258 4.406619 6.089974 7.124483 37 H 6.508812 7.439452 5.513408 4.817087 6.259173 38 H 2.629386 2.402472 1.760786 4.095671 4.181474 39 O 6.704207 5.975630 6.460003 4.954116 4.227172 40 H 7.657253 6.889032 7.392704 5.881427 5.132721 41 O 6.701460 6.450029 7.109998 4.524112 4.139620 42 H 6.264624 5.969229 6.987148 4.224384 3.639403 36 37 38 39 40 36 H 0.000000 37 H 4.279560 0.000000 38 H 5.713405 7.221603 0.000000 39 O 7.321972 6.577937 6.922620 0.000000 40 H 7.980753 7.193197 7.834507 0.959833 0.000000 41 O 8.319720 6.084592 7.870802 2.724999 3.028284 42 H 8.703421 6.515680 7.623478 3.143254 3.549462 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3812754 0.2144724 0.1589426 Leave Link 202 at Mon Mar 5 08:04:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2053.9255478567 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032638039 Hartrees. Nuclear repulsion after empirical dispersion term = 2053.9222840528 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.83D-10 GePol: Maximum weight of points = 0.20637 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 390.231 Ang**2 GePol: Cavity volume = 490.183 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152923877 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2053.9069916651 Hartrees. Leave Link 301 at Mon Mar 5 08:04:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44834 LenP2D= 96903. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 879 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 08:04:04 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 08:04:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000036 0.000035 Rot= 1.000000 0.000005 -0.000011 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46381144084 Leave Link 401 at Mon Mar 5 08:04:13 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 2691. Iteration 1 A*A^-1 deviation from orthogonality is 6.10D-15 for 944 569. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2691. Iteration 1 A^-1*A deviation from orthogonality is 9.28D-14 for 1679 1614. E= -1479.00607966462 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00607966462 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=7.34D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -1479.00612806591 Delta-E= -0.000048401290 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00612806591 IErMin= 2 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.16D-04 DE=-4.84D-05 OVMax= 4.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00613124715 Delta-E= -0.000003181236 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00613124715 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.464D-01 0.974D+00 Coeff: -0.205D-01 0.464D-01 0.974D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=4.12D-05 DE=-3.18D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.41D-07 CP: 1.00D+00 1.11D+00 1.03D+00 E= -1479.00613138182 Delta-E= -0.000000134675 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00613138182 IErMin= 4 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 8.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.112D+00 0.528D+00 0.581D+00 Coeff: 0.224D-02-0.112D+00 0.528D+00 0.581D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=1.94D-05 DE=-1.35D-07 OVMax= 7.45D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.72D-01 E= -1479.00613145844 Delta-E= -0.000000076616 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00613145844 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.539D-01 0.124D+00 0.242D+00 0.685D+00 Coeff: 0.302D-02-0.539D-01 0.124D+00 0.242D+00 0.685D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.92D-06 DE=-7.66D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.21D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.10D-01 7.89D-01 E= -1479.00613146268 Delta-E= -0.000000004241 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00613146268 IErMin= 6 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.118D-01 0.247D-02 0.461D-01 0.273D+00 0.689D+00 Coeff: 0.102D-02-0.118D-01 0.247D-02 0.461D-01 0.273D+00 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.40D-06 DE=-4.24D-09 OVMax= 5.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.16D-01 8.36D-01 CP: 9.32D-01 E= -1479.00613146291 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00613146291 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.332D-02-0.172D-01-0.165D-01 0.124D-01 0.263D+00 Coeff-Com: 0.755D+00 Coeff: -0.279D-04 0.332D-02-0.172D-01-0.165D-01 0.124D-01 0.263D+00 Coeff: 0.755D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=5.00D-07 DE=-2.27D-10 OVMax= 1.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.21D-01 8.48D-01 CP: 1.01D+00 8.99D-01 E= -1479.00613146313 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00613146313 IErMin= 8 ErrMin= 5.36D-08 ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.242D-02-0.875D-02-0.110D-01-0.102D-01 0.856D-01 Coeff-Com: 0.363D+00 0.580D+00 Coeff: -0.781D-04 0.242D-02-0.875D-02-0.110D-01-0.102D-01 0.856D-01 Coeff: 0.363D+00 0.580D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=1.70D-07 DE=-2.26D-10 OVMax= 6.69D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00613146 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734208028D+03 PE=-7.587349596134D+03 EE= 2.580702264978D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 08:20:16 2018, MaxMem= 3087007744 cpu: 11499.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 08:20:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51834474D+02 Leave Link 801 at Mon Mar 5 08:20:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 08:20:16 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 08:20:17 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 08:20:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 08:20:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44834 LenP2D= 96903. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 08:20:39 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 08:20:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 08:25:26 2018, MaxMem= 3087007744 cpu: 3433.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.79883515D-01-1.56566661D-01 1.60549937D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000032371 -0.000066487 -0.000143256 2 6 -0.000037812 0.000040341 -0.000040573 3 6 -0.000258586 0.000345249 -0.000019469 4 6 0.000117844 -0.000222273 -0.000124980 5 6 -0.000296250 0.000363532 0.000014681 6 6 0.000092099 -0.000211391 -0.000097359 7 6 -0.000117350 0.000078654 -0.000074120 8 8 0.000003612 -0.000006235 -0.000076367 9 14 0.000041492 0.000052414 0.000031939 10 1 0.000003891 -0.000005076 -0.000010861 11 6 -0.000005787 -0.000043838 -0.000014095 12 6 0.000042743 -0.000085486 0.000030117 13 6 0.000056386 -0.000013178 0.000042571 14 6 0.000036452 0.000013094 0.000026855 15 6 0.000090490 -0.000057196 0.000069274 16 6 0.000048717 -0.000000815 0.000036906 17 6 0.000103761 -0.000072652 0.000080382 18 6 0.000081982 -0.000044363 0.000062812 19 1 0.000001180 0.000004264 0.000000724 20 1 0.000008479 -0.000006432 0.000006717 21 1 0.000002828 0.000001858 0.000001910 22 1 0.000010565 -0.000009204 0.000008236 23 1 0.000007611 -0.000004695 0.000005867 24 1 0.000011102 -0.000006937 0.000004128 25 1 0.000003553 -0.000011443 0.000007727 26 6 -0.000008367 -0.000078054 0.000021813 27 6 -0.000018633 -0.000113513 0.000068710 28 1 -0.000012264 0.000007121 -0.000004693 29 1 -0.000046880 0.000040738 0.000008118 30 1 0.000033060 -0.000029998 -0.000009800 31 1 -0.000003724 -0.000006978 0.000000788 32 1 0.000002450 -0.000005565 0.000002957 33 1 -0.000008144 -0.000008798 0.000004802 34 1 -0.000001974 -0.000001025 -0.000000259 35 1 0.000000371 -0.000004654 -0.000001840 36 1 -0.000054963 0.000042575 -0.000002015 37 1 0.000029873 -0.000028008 -0.000017136 38 1 -0.000000790 -0.000012967 0.000011209 39 8 0.000026957 0.000063728 0.000066774 40 1 0.000001512 0.000006129 0.000007337 41 8 -0.000017534 0.000092209 0.000014951 42 1 -0.000002323 0.000005354 -0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363532 RMS 0.000077056 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 08:25:26 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 300 Point Number: 253 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440147 -0.289570 -1.250211 2 6 1.566880 -0.399434 0.582719 3 6 2.627163 0.177213 1.282159 4 6 0.606431 -1.105325 1.311539 5 6 2.723354 0.059406 2.661976 6 6 0.709068 -1.234720 2.688630 7 6 1.766448 -0.650496 3.370309 8 8 -0.334863 -0.526929 -1.212069 9 14 -1.659068 0.374652 -1.316183 10 1 1.138333 0.980611 -1.767983 11 6 1.522295 -1.942973 -2.085783 12 6 3.270897 -0.051466 -1.666903 13 6 -2.326636 0.948638 0.321439 14 6 -3.485009 0.406336 0.882228 15 6 -1.645948 1.935351 1.041465 16 6 -3.949103 0.835006 2.119424 17 6 -2.103541 2.366827 2.278032 18 6 -3.258601 1.815691 2.817997 19 1 -4.030953 -0.355523 0.338365 20 1 -0.742056 2.373957 0.629910 21 1 -4.850911 0.405742 2.538249 22 1 -1.561288 3.130747 2.821137 23 1 -3.619477 2.151538 3.782251 24 1 3.255860 0.286419 -2.711482 25 1 3.789315 0.725776 -1.108913 26 6 2.965746 -2.328819 -2.410975 27 6 3.906620 -1.426568 -1.599475 28 1 1.841970 -0.745051 4.446091 29 1 3.392586 0.733346 0.763633 30 1 -0.232949 -1.548479 0.796394 31 1 3.145105 -3.385537 -2.212379 32 1 3.158295 -2.162502 -3.473065 33 1 3.955516 -1.768495 -0.560808 34 1 1.044778 -2.629878 -1.385886 35 1 0.875319 -1.901878 -2.960336 36 1 3.551777 0.525424 3.179944 37 1 -0.048615 -1.787449 3.229212 38 1 4.920809 -1.457956 -2.000302 39 8 -1.244649 1.681626 -2.230118 40 1 -1.908845 2.365498 -2.341663 41 8 -2.888769 -0.478212 -1.990145 42 1 -2.661491 -1.084883 -2.698129 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.09656 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. Point Number254 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 08:25:26 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440378 -0.290043 -1.251229 2 6 0 1.566089 -0.398726 0.581705 3 6 0 2.622595 0.183592 1.282076 4 6 0 0.608465 -1.109490 1.309450 5 6 0 2.718044 0.066161 2.661992 6 6 0 0.710549 -1.238658 2.686584 7 6 0 1.764327 -0.649064 3.369269 8 8 0 -0.334803 -0.527011 -1.213111 9 14 0 -1.658744 0.375056 -1.315930 10 1 0 1.139112 0.979654 -1.770436 11 6 0 1.522184 -1.943762 -2.086054 12 6 0 3.271682 -0.053044 -1.666312 13 6 0 -2.325611 0.948384 0.322213 14 6 0 -3.484347 0.406574 0.882724 15 6 0 -1.644299 1.934315 1.042727 16 6 0 -3.948210 0.834979 2.120097 17 6 0 -2.101641 2.365499 2.279490 18 6 0 -3.257090 1.814882 2.819152 19 1 0 -4.030766 -0.354673 0.338486 20 1 0 -0.740163 2.372592 0.631364 21 1 0 -4.850319 0.406114 2.538684 22 1 0 -1.558904 3.128811 2.822969 23 1 0 -3.617786 2.150524 3.783545 24 1 0 3.258282 0.285090 -2.710821 25 1 0 3.790211 0.723387 -1.107333 26 6 0 2.965584 -2.330233 -2.410597 27 6 0 3.906269 -1.428656 -1.598215 28 1 0 1.839385 -0.743436 4.445098 29 1 0 3.385337 0.744075 0.764228 30 1 0 -0.228387 -1.556372 0.793329 31 1 0 3.144296 -3.387105 -2.212230 32 1 0 3.158836 -2.163655 -3.472523 33 1 0 3.953779 -1.770521 -0.559453 34 1 0 1.044316 -2.630212 -1.385946 35 1 0 0.875384 -1.902876 -2.960744 36 1 0 3.543356 0.536633 3.180897 37 1 0 -0.044745 -1.795322 3.226461 38 1 0 4.920881 -1.460794 -1.997911 39 8 0 -1.244285 1.682507 -2.229204 40 1 0 -1.908309 2.366671 -2.339988 41 8 0 -2.889011 -0.476972 -1.989952 42 1 0 -2.662118 -1.083397 -2.698272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840452 0.000000 3 C 2.835419 1.394926 0.000000 4 C 2.814365 1.397083 2.393644 0.000000 5 C 4.131902 2.422956 1.388190 2.768005 0.000000 6 C 4.115689 2.422385 2.766109 1.386941 2.394409 7 C 4.645734 2.805794 2.405477 2.406422 1.386133 8 O 1.791333 2.617482 3.934097 2.755422 4.968717 9 Si 3.170347 3.820904 5.011602 3.773159 5.922462 10 H 1.404445 2.759494 3.486009 3.759229 4.793111 11 C 1.854295 3.083180 4.132897 3.613909 5.292808 12 C 1.892654 2.842908 3.028251 4.130855 4.365197 13 C 4.265219 4.126424 5.098136 3.717296 5.629506 14 C 5.412204 5.123088 6.124047 4.385392 6.461527 15 C 4.441310 3.995274 4.618301 3.796161 5.014186 16 C 6.455106 5.856294 6.655980 5.020100 6.732286 17 C 5.662489 4.896495 5.298487 4.512339 5.353749 18 C 6.562387 5.759279 6.292409 5.076778 6.227756 19 H 5.697788 5.602311 6.741462 4.799478 7.149981 20 H 3.922823 3.605755 4.064885 3.795194 4.626259 21 H 7.377055 6.756318 7.581097 5.797103 7.576997 22 H 6.106009 5.218464 5.341685 4.995140 5.262891 23 H 7.542569 6.604773 7.004893 5.883030 6.763519 24 H 2.401242 3.764551 4.044456 5.012879 5.404342 25 H 2.563096 3.009768 2.713665 4.395882 3.973575 26 C 2.798708 3.826641 4.480267 4.570008 5.615616 27 C 2.738149 3.359948 3.541643 4.408162 4.668589 28 H 5.728257 3.888357 3.387847 3.388430 2.146382 29 H 2.985688 2.156148 1.078927 3.382897 2.122819 30 H 2.927215 2.145943 3.375566 1.080002 3.847852 31 H 3.663148 4.384885 5.023169 4.901040 5.988721 32 H 3.376043 4.699849 5.329478 5.521134 6.542068 33 H 2.997925 2.980792 2.996971 3.888558 3.908727 34 H 2.377269 3.020501 4.186502 3.125335 5.143695 35 H 2.417207 3.910049 5.040597 4.351466 6.235998 36 H 4.974902 3.397099 2.139617 3.850406 1.082473 37 H 4.951886 3.397058 3.848563 2.138220 3.378868 38 H 3.747279 4.363145 4.329485 5.446006 5.375759 39 O 3.472003 4.486752 5.434022 4.873397 6.498956 40 H 4.411035 5.315558 6.197925 5.633494 7.191335 41 O 4.395937 5.144654 6.443626 4.849585 7.305795 42 H 4.421969 5.394883 6.736217 5.172932 7.681149 6 7 8 9 10 6 C 0.000000 7 C 1.387129 0.000000 8 O 4.099612 5.041770 0.000000 9 Si 4.923183 5.892141 1.605340 0.000000 10 H 4.996959 5.427723 2.180155 2.898295 0.000000 11 C 4.892238 5.612079 2.493514 4.011023 2.965252 12 C 5.187754 5.290032 3.665620 4.961365 2.371742 13 C 4.426248 5.344528 2.915018 1.859282 4.047773 14 C 4.853643 5.903038 3.896631 2.857954 5.361348 15 C 4.279642 4.868817 3.586322 2.827500 4.070950 16 C 5.130781 6.032901 5.101177 4.154451 6.406093 17 C 4.589563 5.022043 4.866887 4.133409 5.368887 18 C 5.008377 5.620345 5.503033 4.661192 6.410033 19 H 5.364239 6.546405 4.012144 2.982630 5.740699 20 H 4.401093 4.785290 3.460362 2.936988 3.352699 21 H 5.800896 6.749578 5.944457 5.004514 7.400726 22 H 4.923799 5.061091 5.581522 4.972285 5.744347 23 H 5.605744 6.080827 6.550858 5.744108 7.405790 24 H 6.159929 6.330248 3.976544 5.111845 2.420253 25 H 5.265714 5.101744 4.311661 5.464060 2.744759 26 C 5.679611 6.138095 3.946915 5.468208 3.834209 27 C 5.348666 5.465490 4.352926 5.856828 3.672435 28 H 2.147531 1.082566 6.065416 6.832085 6.487857 29 H 3.844630 3.369682 4.400565 5.468637 3.394929 30 H 2.137043 3.380766 2.257590 3.197704 3.856731 31 H 5.876847 6.368228 4.613297 6.166555 4.825405 32 H 6.692109 7.144842 4.470913 5.857049 4.105701 33 H 4.619326 4.635323 4.512817 6.056085 4.117316 34 H 4.316633 5.201484 2.520971 4.042656 3.631523 35 H 5.688644 6.513934 2.532149 3.783674 3.129756 36 H 3.379468 2.146231 5.956405 6.878183 5.521988 37 H 1.082502 2.146402 4.626289 5.286667 5.837036 38 H 6.302439 6.279281 5.395376 6.864904 4.506585 39 O 6.043141 6.769850 2.596454 1.647809 2.526867 40 H 6.717384 7.428225 3.481260 2.253333 3.396319 41 O 5.950377 7.099607 2.670200 1.641285 4.289024 42 H 6.355758 7.523105 2.816321 2.246044 4.423393 11 12 13 14 15 11 C 0.000000 12 C 2.609931 0.000000 13 C 5.382359 6.023851 0.000000 14 C 6.277187 7.235521 1.396567 0.000000 15 C 5.903843 5.954440 1.398351 2.396950 0.000000 16 C 7.438973 8.200752 2.424474 1.389169 2.770789 17 C 7.124592 7.091637 2.426790 2.774927 1.387323 18 C 7.812164 8.138391 2.802352 2.405146 2.402300 19 H 6.264093 7.578651 2.146107 1.083636 3.380924 20 H 5.579739 5.220913 2.153507 3.385108 1.085711 21 H 8.216989 9.157495 3.403079 2.146644 3.853809 22 H 7.702116 7.322049 3.405272 3.857778 2.145547 23 H 8.811054 9.056569 3.885316 3.387319 3.384300 24 H 2.893467 1.097958 6.388984 7.641425 6.390959 25 H 3.635316 1.088198 6.284704 7.548503 5.968501 26 C 1.529082 2.415212 6.798113 7.741944 7.166787 27 C 2.487404 1.516459 6.940800 8.009016 7.006637 28 H 6.648109 6.314860 6.099806 6.508084 5.557206 29 H 4.338192 2.560438 5.731671 6.878991 5.176049 30 H 3.391964 4.534348 3.300622 3.802950 3.775169 31 H 2.174950 3.380860 7.425615 8.240732 7.864026 32 H 2.156218 2.780254 7.359618 8.349020 7.762148 33 H 2.876313 2.154094 6.899313 7.883231 6.901541 34 H 1.090745 3.417830 5.203899 5.905737 5.827693 35 H 1.088625 3.292367 5.399432 6.254044 6.091027 36 H 6.162651 4.890497 6.541131 7.395075 5.782478 37 H 5.540769 6.162261 4.600536 4.708748 4.608412 38 H 3.433973 2.193530 7.981151 9.079262 7.992111 39 O 4.563296 4.870621 2.866693 4.041037 3.305896 40 H 5.514762 5.756837 3.045159 4.088001 3.420438 41 O 4.649662 6.183737 2.774017 3.063878 4.069491 42 H 4.315486 6.110364 3.655776 3.964796 4.913004 16 17 18 19 20 16 C 0.000000 17 C 2.403688 0.000000 18 C 1.387997 1.389056 0.000000 19 H 2.143881 3.858544 3.385151 0.000000 20 H 3.856443 2.137754 3.381180 4.283903 0.000000 21 H 1.083023 3.385499 2.145150 2.468063 4.939462 22 H 3.385923 1.082856 2.147151 4.941398 2.458726 23 H 2.146369 2.146414 1.082964 4.279603 4.273906 24 H 8.693312 7.613152 8.681644 7.927029 5.613860 25 H 8.385220 6.991496 8.140829 8.026225 5.125156 26 C 8.851345 8.350065 9.124359 7.772336 6.715851 27 C 8.980130 8.094887 9.019279 8.240193 6.403893 28 H 6.433762 5.466903 5.929819 7.174544 5.559520 29 H 7.458389 5.918781 7.034997 7.509134 4.437282 30 H 4.616921 4.593346 4.964106 4.013608 3.965464 31 H 9.321947 8.988207 9.661947 8.196543 7.506608 32 H 9.527818 9.015072 9.827413 8.335861 7.254076 33 H 8.741284 7.863483 8.733082 8.158669 6.373109 34 H 7.016068 6.949072 7.479559 5.823075 5.681721 35 H 7.521825 7.385239 8.019119 6.111641 5.813163 36 H 7.572178 6.001940 6.928986 8.138861 5.312193 37 H 4.835242 4.737088 4.849601 5.128766 4.958794 38 H 10.044369 9.069316 10.040586 9.317416 7.324982 39 O 5.190947 4.640028 5.436433 4.302047 2.985500 40 H 5.138058 4.623522 5.361009 4.368611 3.192732 41 O 4.442479 5.189194 5.339997 2.596186 4.428190 42 H 5.343302 6.081705 6.260669 3.409712 5.169550 21 22 23 24 25 21 H 0.000000 22 H 4.281040 0.000000 23 H 2.472202 2.473610 0.000000 24 H 9.660298 7.868599 9.640381 0.000000 25 H 9.383648 7.060196 8.990875 1.745344 0.000000 26 C 9.647348 8.812625 10.088873 2.648721 3.420980 27 C 9.856883 8.377678 9.918936 2.143527 2.210368 28 H 7.050392 5.401293 6.212357 7.367382 6.065211 29 H 8.431426 5.862670 7.754877 3.507531 1.914965 30 H 5.316001 5.276423 5.845553 5.275122 4.995893 31 H 10.043583 9.483168 10.599076 3.707641 4.305131 32 H 10.338515 9.481586 10.825215 2.566405 3.785204 33 H 9.583753 8.113809 9.568951 3.055755 2.558614 34 H 7.705110 7.593290 8.444778 3.893062 4.343293 35 H 8.267939 8.043318 9.061129 3.244667 4.339194 36 H 8.419220 5.734157 7.365446 5.903971 4.299387 37 H 5.330375 5.167452 5.352258 7.105591 6.311304 38 H 10.933544 9.289401 10.925919 2.514078 2.615759 39 O 6.112725 5.264525 6.481181 4.738970 5.246394 40 H 6.025002 5.230589 6.361344 5.582487 6.057470 41 O 5.013493 6.159145 6.384992 6.236153 6.843383 42 H 5.867927 7.031633 7.306538 6.076516 6.886806 26 27 28 29 30 26 C 0.000000 27 C 1.535479 0.000000 28 H 7.126487 6.423642 0.000000 29 H 4.439266 3.251656 4.260454 0.000000 30 H 4.589712 4.778198 4.274572 4.283913 0.000000 31 H 1.090076 2.189324 7.280921 5.097455 4.874419 32 H 1.092145 2.147536 8.151485 5.143564 5.480837 33 H 2.171761 1.094603 5.529113 2.898007 4.400726 34 H 2.197992 3.111201 6.180060 4.635671 2.742653 35 H 2.203232 3.356730 7.557784 5.213601 3.928287 36 H 6.310115 5.180152 2.477963 2.430698 4.930233 37 H 6.412850 6.246796 2.478203 4.927129 2.451724 38 H 2.179317 1.090976 7.177924 3.853408 5.857911 39 O 5.818762 6.050264 7.742127 5.592378 4.545118 40 H 6.769101 6.983127 8.351969 6.347572 5.294345 41 O 6.155307 6.872772 7.989907 6.960166 3.998835 42 H 5.771342 6.668810 8.450257 7.204184 4.282293 31 32 33 34 35 31 H 0.000000 32 H 1.756524 0.000000 33 H 2.449547 3.045073 0.000000 34 H 2.380241 3.007104 3.144382 0.000000 35 H 2.812680 2.354587 3.906435 1.742855 0.000000 36 H 6.681376 7.190786 4.413799 6.093453 7.126643 37 H 6.502548 7.434716 5.506538 4.812213 6.256174 38 H 2.629232 2.402769 1.760790 4.095095 4.181929 39 O 6.705289 5.977147 6.459980 4.954627 4.228844 40 H 7.658399 6.890751 7.392614 5.881925 5.134522 41 O 6.702169 6.451308 7.109386 4.524636 4.140810 42 H 6.265600 5.970756 6.986900 4.225220 3.640653 36 37 38 39 40 36 H 0.000000 37 H 4.279552 0.000000 38 H 5.719033 7.215499 0.000000 39 O 7.314624 6.580158 6.924097 0.000000 40 H 7.971817 7.195861 7.836093 0.959834 0.000000 41 O 8.315072 6.085956 7.871619 2.725017 3.028302 42 H 8.700404 6.516129 7.624618 3.143326 3.549586 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3813297 0.2145216 0.1590103 Leave Link 202 at Mon Mar 5 08:25:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.0276220791 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032648607 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.0243572185 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3482 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-09 GePol: Maximum weight of points = 0.20635 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 390.259 Ang**2 GePol: Cavity volume = 490.196 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152922652 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.0090649533 Hartrees. Leave Link 301 at Mon Mar 5 08:25:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44835 LenP2D= 96914. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 879 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 08:25:30 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 08:25:30 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000034 0.000035 Rot= 1.000000 0.000003 -0.000010 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46387444375 Leave Link 401 at Mon Mar 5 08:25:38 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2568 667. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2080. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-14 for 1682 1617. E= -1479.00610982129 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00610982129 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=7.40D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00615819684 Delta-E= -0.000048375547 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00615819684 IErMin= 2 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.17D-04 DE=-4.84D-05 OVMax= 4.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00616137235 Delta-E= -0.000003175508 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00616137235 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.522D-01 0.969D+00 Coeff: -0.210D-01 0.522D-01 0.969D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=4.17D-05 DE=-3.18D-06 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.48D-07 CP: 1.00D+00 1.11D+00 1.02D+00 E= -1479.00616150635 Delta-E= -0.000000134003 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00616150635 IErMin= 4 ErrMin= 9.47D-06 ErrMax= 9.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-08 BMatP= 9.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.112D+00 0.528D+00 0.581D+00 Coeff: 0.222D-02-0.112D+00 0.528D+00 0.581D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.99D-05 DE=-1.34D-07 OVMax= 7.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.70D-01 E= -1479.00616158523 Delta-E= -0.000000078884 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00616158523 IErMin= 5 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 7.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-02-0.542D-01 0.125D+00 0.241D+00 0.686D+00 Coeff: 0.304D-02-0.542D-01 0.125D+00 0.241D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.96D-06 DE=-7.89D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.08D-01 7.90D-01 E= -1479.00616158945 Delta-E= -0.000000004217 Rises=F Damp=F DIIS: error= 6.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00616158945 IErMin= 6 ErrMin= 6.02D-07 ErrMax= 6.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.119D-01 0.263D-02 0.455D-01 0.274D+00 0.689D+00 Coeff: 0.103D-02-0.119D-01 0.263D-02 0.455D-01 0.274D+00 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.45D-06 DE=-4.22D-09 OVMax= 5.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.14D-01 8.36D-01 CP: 9.31D-01 E= -1479.00616158956 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00616158956 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 3.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.329D-02-0.171D-01-0.165D-01 0.125D-01 0.261D+00 Coeff-Com: 0.757D+00 Coeff: -0.265D-04 0.329D-02-0.171D-01-0.165D-01 0.125D-01 0.261D+00 Coeff: 0.757D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=5.27D-07 DE=-1.09D-10 OVMax= 1.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.19D-01 8.49D-01 CP: 1.01D+00 8.98D-01 E= -1479.00616158970 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 5.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00616158970 IErMin= 8 ErrMin= 5.50D-08 ErrMax= 5.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-04 0.242D-02-0.875D-02-0.110D-01-0.104D-01 0.848D-01 Coeff-Com: 0.364D+00 0.579D+00 Coeff: -0.787D-04 0.242D-02-0.875D-02-0.110D-01-0.104D-01 0.848D-01 Coeff: 0.364D+00 0.579D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.74D-07 DE=-1.38D-10 OVMax= 6.81D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00616159 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734306031D+03 PE=-7.587555384900D+03 EE= 2.580805852326D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 08:41:46 2018, MaxMem= 3087007744 cpu: 11554.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 08:41:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51899767D+02 Leave Link 801 at Mon Mar 5 08:41:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 08:41:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 08:41:47 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 08:41:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 08:41:47 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44835 LenP2D= 96914. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 08:42:10 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 08:42:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 08:46:56 2018, MaxMem= 3087007744 cpu: 3434.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.80575179D-01-1.57005461D-01 1.60873007D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000034342 -0.000066091 -0.000144120 2 6 -0.000037815 0.000040987 -0.000040755 3 6 -0.000261595 0.000345818 -0.000019088 4 6 0.000119335 -0.000221375 -0.000125616 5 6 -0.000300147 0.000364218 0.000014594 6 6 0.000093571 -0.000209129 -0.000098843 7 6 -0.000119836 0.000079895 -0.000074322 8 8 0.000004310 -0.000006199 -0.000076498 9 14 0.000041928 0.000051366 0.000032174 10 1 0.000003977 -0.000005078 -0.000010937 11 6 -0.000005791 -0.000042958 -0.000015699 12 6 0.000044372 -0.000086404 0.000032160 13 6 0.000056132 -0.000013591 0.000042446 14 6 0.000036479 0.000012791 0.000027195 15 6 0.000090712 -0.000057781 0.000068867 16 6 0.000049673 -0.000001482 0.000037715 17 6 0.000104822 -0.000073497 0.000080266 18 6 0.000083488 -0.000045418 0.000063445 19 1 0.000001157 0.000004261 0.000000769 20 1 0.000008515 -0.000006500 0.000006624 21 1 0.000002948 0.000001811 0.000002017 22 1 0.000010678 -0.000009269 0.000008201 23 1 0.000007812 -0.000004812 0.000005935 24 1 0.000011458 -0.000006930 0.000004515 25 1 0.000003579 -0.000010430 0.000007919 26 6 -0.000008620 -0.000077351 0.000019732 27 6 -0.000019332 -0.000115573 0.000069777 28 1 -0.000012559 0.000007206 -0.000004715 29 1 -0.000047309 0.000039782 0.000008479 30 1 0.000033397 -0.000030354 -0.000009749 31 1 -0.000003818 -0.000006926 0.000000364 32 1 0.000002483 -0.000005283 0.000002902 33 1 -0.000008528 -0.000009098 0.000004674 34 1 -0.000001931 -0.000000987 -0.000000437 35 1 0.000000327 -0.000004513 -0.000001927 36 1 -0.000055525 0.000042592 -0.000002074 37 1 0.000029066 -0.000028727 -0.000016572 38 1 -0.000000931 -0.000013215 0.000011536 39 8 0.000026981 0.000064562 0.000067451 40 1 0.000002733 0.000005239 0.000007946 41 8 -0.000017732 0.000091628 0.000015111 42 1 -0.000002806 0.000006813 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364218 RMS 0.000077450 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 08:46:56 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 300 Point Number: 254 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440378 -0.290043 -1.251229 2 6 1.566089 -0.398726 0.581705 3 6 2.622595 0.183592 1.282076 4 6 0.608465 -1.109490 1.309450 5 6 2.718044 0.066161 2.661992 6 6 0.710549 -1.238658 2.686584 7 6 1.764327 -0.649064 3.369269 8 8 -0.334803 -0.527011 -1.213111 9 14 -1.658744 0.375056 -1.315930 10 1 1.139112 0.979654 -1.770436 11 6 1.522184 -1.943762 -2.086054 12 6 3.271682 -0.053044 -1.666312 13 6 -2.325611 0.948384 0.322213 14 6 -3.484347 0.406574 0.882724 15 6 -1.644299 1.934315 1.042727 16 6 -3.948210 0.834979 2.120097 17 6 -2.101641 2.365499 2.279490 18 6 -3.257090 1.814882 2.819152 19 1 -4.030766 -0.354673 0.338486 20 1 -0.740163 2.372592 0.631364 21 1 -4.850319 0.406114 2.538684 22 1 -1.558904 3.128811 2.822969 23 1 -3.617786 2.150524 3.783545 24 1 3.258282 0.285090 -2.710821 25 1 3.790211 0.723387 -1.107333 26 6 2.965584 -2.330233 -2.410597 27 6 3.906269 -1.428656 -1.598215 28 1 1.839385 -0.743436 4.445098 29 1 3.385337 0.744075 0.764228 30 1 -0.228387 -1.556372 0.793329 31 1 3.144296 -3.387105 -2.212230 32 1 3.158836 -2.163655 -3.472523 33 1 3.953779 -1.770521 -0.559453 34 1 1.044316 -2.630212 -1.385946 35 1 0.875384 -1.902876 -2.960744 36 1 3.543356 0.536633 3.180897 37 1 -0.044745 -1.795322 3.226461 38 1 4.920881 -1.460794 -1.997911 39 8 -1.244285 1.682507 -2.229204 40 1 -1.908309 2.366671 -2.339988 41 8 -2.889011 -0.476972 -1.989952 42 1 -2.662118 -1.083397 -2.698272 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.20806 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. Point Number255 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 08:46:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440620 -0.290511 -1.252249 2 6 0 1.565298 -0.398016 0.580690 3 6 0 2.617998 0.189939 1.281995 4 6 0 0.610512 -1.113622 1.307358 5 6 0 2.712686 0.072893 2.662012 6 6 0 0.712025 -1.242551 2.684537 7 6 0 1.762169 -0.647613 3.368232 8 8 0 -0.334735 -0.527093 -1.214150 9 14 0 -1.658417 0.375451 -1.315676 10 1 0 1.139906 0.978701 -1.772887 11 6 0 1.522076 -1.944531 -2.086351 12 6 0 3.272486 -0.054624 -1.665692 13 6 0 -2.324592 0.948123 0.322982 14 6 0 -3.483685 0.406804 0.883225 15 6 0 -1.642651 1.933270 1.043977 16 6 0 -3.947304 0.834939 2.120781 17 6 0 -2.099729 2.364161 2.280942 18 6 0 -3.255559 1.814058 2.820314 19 1 0 -4.030584 -0.353830 0.338616 20 1 0 -0.738273 2.371218 0.632800 21 1 0 -4.849708 0.406472 2.539139 22 1 0 -1.556505 3.126864 2.824789 23 1 0 -3.616065 2.149491 3.784852 24 1 0 3.260749 0.283773 -2.710123 25 1 0 3.791116 0.720988 -1.105702 26 6 0 2.965420 -2.331625 -2.410257 27 6 0 3.905909 -1.430762 -1.596943 28 1 0 1.836751 -0.741792 4.444110 29 1 0 3.378059 0.754730 0.764834 30 1 0 -0.223784 -1.564233 0.790261 31 1 0 3.143477 -3.388659 -2.212164 32 1 0 3.159384 -2.164740 -3.472009 33 1 0 3.951988 -1.772596 -0.558095 34 1 0 1.043861 -2.630534 -1.386034 35 1 0 0.875442 -1.903843 -2.961171 36 1 0 3.534860 0.547802 3.181854 37 1 0 -0.040870 -1.803132 3.223706 38 1 0 4.920956 -1.463662 -1.995473 39 8 0 -1.243911 1.683381 -2.228285 40 1 0 -1.907743 2.367862 -2.338263 41 8 0 -2.889256 -0.475735 -1.989752 42 1 0 -2.662790 -1.081784 -2.698530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840317 0.000000 3 C 2.835391 1.394882 0.000000 4 C 2.813925 1.397052 2.393724 0.000000 5 C 4.131786 2.422840 1.388205 2.768039 0.000000 6 C 4.115278 2.422290 2.766204 1.386921 2.394482 7 C 4.645402 2.805610 2.405478 2.406384 1.386130 8 O 1.791455 2.616914 3.932367 2.755996 4.967031 9 Si 3.170419 3.819266 5.006998 3.774345 5.917777 10 H 1.404418 2.759643 3.484136 3.761114 4.791915 11 C 1.854224 3.083292 4.135549 3.610903 5.294762 12 C 1.892699 2.842295 3.029360 4.128753 4.365623 13 C 4.265254 4.124287 5.091536 3.719492 5.622389 14 C 5.412512 5.121669 6.118544 4.387942 6.455276 15 C 4.441217 3.992551 4.609662 3.798640 5.004797 16 C 6.455517 5.854984 6.650021 5.023170 6.725259 17 C 5.662578 4.894170 5.289809 4.515335 5.343637 18 C 6.562704 5.757590 6.285130 5.080045 6.219056 19 H 5.698152 5.601290 6.737158 4.801616 7.145065 20 H 3.922472 3.602473 4.055119 3.797152 4.616180 21 H 7.377576 6.755370 7.575878 5.800170 7.570744 22 H 6.106017 5.215976 5.332187 4.998028 5.251593 23 H 7.542947 6.603254 6.997691 5.886411 6.754710 24 H 2.401680 3.764152 4.044619 5.011648 5.404136 25 H 2.563091 3.008380 2.712805 4.393733 3.972242 26 C 2.798597 3.826872 4.484608 4.566156 5.619030 27 C 2.737998 3.359630 3.545937 4.403996 4.671559 28 H 5.727921 3.888172 3.387837 3.388382 2.146356 29 H 2.985769 2.156116 1.078952 3.382955 2.122948 30 H 2.926509 2.145879 3.375596 1.080041 3.847920 31 H 3.663289 4.385731 5.029080 4.896809 5.993790 32 H 3.375533 4.699659 5.332745 5.517603 6.544674 33 H 2.997565 2.980368 3.002833 3.883249 3.912901 34 H 2.377188 3.020602 4.189434 3.121406 5.145889 35 H 2.417164 3.910012 5.042309 4.349134 6.237238 36 H 4.974925 3.397029 2.139665 3.850439 1.082472 37 H 4.951466 3.397008 3.848656 2.138251 3.378911 38 H 3.747186 4.362644 4.333568 5.441612 5.378627 39 O 3.472118 4.484887 5.428331 4.874718 6.493330 40 H 4.411112 5.313415 6.191280 5.634970 7.184566 41 O 4.396140 5.143565 6.440287 4.850383 7.302168 42 H 4.422196 5.394214 6.734135 5.173264 7.678830 6 7 8 9 10 6 C 0.000000 7 C 1.387154 0.000000 8 O 4.099677 5.040810 0.000000 9 Si 4.923274 5.889488 1.605312 0.000000 10 H 4.998567 5.428003 2.180405 2.898890 0.000000 11 C 4.889819 5.611785 2.493514 4.011458 2.964726 12 C 5.185713 5.288959 3.665946 4.961983 2.372162 13 C 4.426854 5.340556 2.915231 1.859286 4.049240 14 C 4.854800 5.899665 3.897055 2.857928 5.362797 15 C 4.280394 4.863735 3.586526 2.827545 4.072904 16 C 5.132557 6.029277 5.101721 4.154440 6.407888 17 C 4.590994 5.016696 4.867260 4.133447 5.371058 18 C 5.010292 5.615838 5.503554 4.661209 6.412131 19 H 5.365213 6.543767 4.012531 2.982567 5.741781 20 H 4.401400 4.779973 3.460387 2.937058 3.354697 21 H 5.802869 6.746511 5.945057 5.004488 7.402465 22 H 4.925210 5.055255 5.581859 4.972334 5.746639 23 H 5.607941 6.076410 6.551431 5.744126 7.408000 24 H 6.158572 6.329267 3.977806 5.113813 2.420602 25 H 5.263287 5.099586 4.311857 5.464512 2.745991 26 C 5.676336 6.137968 3.946902 5.468660 3.833667 27 C 5.344847 5.464605 4.352725 5.856897 3.672498 28 H 2.147525 1.082564 6.064434 6.829316 6.488200 29 H 3.844754 3.369770 4.398214 5.462459 3.391094 30 H 2.137171 3.380849 2.259566 3.202424 3.859520 31 H 5.873280 6.368844 4.613302 6.166880 4.825049 32 H 6.689025 7.144423 4.470871 5.857777 4.104453 33 H 4.614431 4.634322 4.511949 6.055136 4.117421 34 H 4.313486 5.201057 2.520821 4.042673 3.631178 35 H 5.686653 6.513505 2.532203 3.784610 3.129061 36 H 3.379510 2.146203 5.954328 6.872235 5.520049 37 H 1.082500 2.146407 4.627008 5.288541 5.839415 38 H 6.298133 6.277994 5.395360 6.865319 4.506775 39 O 6.043392 6.766909 2.596394 1.647833 2.527162 40 H 6.717647 7.424650 3.481198 2.253342 3.396701 41 O 5.950312 7.097415 2.670164 1.641299 4.289122 42 H 6.355520 7.521594 2.816186 2.246015 4.422998 11 12 13 14 15 11 C 0.000000 12 C 2.610103 0.000000 13 C 5.382304 6.023920 0.000000 14 C 6.277325 7.235727 1.396566 0.000000 15 C 5.903541 5.954208 1.398353 2.396945 0.000000 16 C 7.439055 8.200858 2.424477 1.389168 2.770788 17 C 7.124293 7.091342 2.426795 2.774922 1.387325 18 C 7.812052 8.138280 2.802358 2.405144 2.402303 19 H 6.264410 7.579024 2.146098 1.083634 3.380916 20 H 5.579306 5.220533 2.153508 3.385103 1.085709 21 H 8.217177 9.157688 3.403079 2.146641 3.853808 22 H 7.701689 7.321574 3.405276 3.857774 2.145549 23 H 8.810933 9.056416 3.885322 3.387317 3.384303 24 H 2.894376 1.097947 6.390393 7.642950 6.391982 25 H 3.635273 1.088182 6.284474 7.548329 5.967962 26 C 1.529052 2.415243 6.797910 7.741898 7.166267 27 C 2.487195 1.516478 6.940054 8.008370 7.005546 28 H 6.647746 6.313732 6.095595 6.504323 5.551855 29 H 4.342803 2.563914 5.723012 6.871579 5.164727 30 H 3.386378 4.531504 3.308123 3.810589 3.782867 31 H 2.174920 3.380986 7.425256 8.240526 7.863359 32 H 2.156228 2.779957 7.359747 8.349328 7.761917 33 H 2.875691 2.154047 6.897396 7.881397 6.899280 34 H 1.090749 3.417643 5.203268 5.905391 5.826715 35 H 1.088623 3.292977 5.399962 6.254635 6.091423 36 H 6.165794 4.891877 6.531966 7.386715 5.770326 37 H 5.537103 6.159693 4.604236 4.713242 4.612767 38 H 3.433930 2.193535 7.980595 9.078741 7.991141 39 O 4.564272 4.871860 2.866607 4.040758 3.305924 40 H 5.515782 5.758087 3.044938 4.087459 3.420335 41 O 4.650435 6.184611 2.773979 3.063694 4.069502 42 H 4.316503 6.111408 3.655741 3.964686 4.913003 16 17 18 19 20 16 C 0.000000 17 C 2.403686 0.000000 18 C 1.387995 1.389057 0.000000 19 H 2.143880 3.858538 3.385149 0.000000 20 H 3.856439 2.137752 3.381179 4.283894 0.000000 21 H 1.083024 3.385498 2.145150 2.468061 4.939459 22 H 3.385922 1.082856 2.147153 4.941393 2.458723 23 H 2.146368 2.146416 1.082964 4.279601 4.273906 24 H 8.694679 7.614031 8.682729 7.928738 5.614690 25 H 8.384886 6.990810 8.140272 8.026224 5.124550 26 C 8.851169 8.349461 9.123933 7.772519 6.715227 27 C 8.979300 8.093647 9.018184 8.239787 6.402752 28 H 6.429559 5.460963 5.924584 7.171556 5.554067 29 H 7.450233 5.907200 7.025102 7.503237 4.424325 30 H 4.625031 4.601476 4.972487 4.020048 3.972062 31 H 9.321608 8.987445 9.661355 8.196574 7.505864 32 H 9.527980 9.014747 9.827292 8.336420 7.253696 33 H 8.739247 7.861054 8.730777 8.157110 6.370869 34 H 7.015625 6.948083 7.478822 5.823040 5.680600 35 H 7.522370 7.385611 8.019571 6.112301 5.813506 36 H 7.562480 5.988272 6.916929 8.132213 5.299263 37 H 4.841084 4.742788 4.856029 5.132450 4.962294 38 H 10.043563 9.068074 10.039455 9.317175 7.324001 39 O 5.190622 4.639936 5.436189 4.301715 2.985732 40 H 5.137386 4.623194 5.360431 4.368036 3.192943 41 O 4.442276 5.189142 5.339857 2.595917 4.428279 42 H 5.343180 6.081671 6.260585 3.409550 5.169599 21 22 23 24 25 21 H 0.000000 22 H 4.281042 0.000000 23 H 2.472204 2.473614 0.000000 24 H 9.661745 7.869203 9.641378 0.000000 25 H 9.383369 7.059323 8.990242 1.745455 0.000000 26 C 9.647275 8.811845 10.088395 2.649046 3.420831 27 C 9.856136 8.376254 9.917762 2.143602 2.210095 28 H 7.046712 5.394709 6.207039 7.366316 6.062976 29 H 8.424108 5.849817 7.744910 3.508688 1.915896 30 H 5.323666 5.284112 5.853793 5.273498 4.993629 31 H 10.043352 9.482235 10.598430 3.707893 4.304985 32 H 10.338790 9.481052 10.825032 2.566312 3.784960 33 H 9.581808 8.111233 9.566576 3.055763 2.558068 34 H 7.704839 7.592138 8.444028 3.893711 4.342660 35 H 8.268513 8.043613 9.061565 3.246287 4.339776 36 H 8.410353 5.718483 7.352873 5.904257 4.298697 37 H 5.336281 5.173117 5.359116 7.103956 6.308650 38 H 10.932793 9.287914 10.924639 2.514068 2.615516 39 O 6.112331 5.264495 6.480909 4.741628 5.247656 40 H 6.024222 5.230349 6.360706 5.585250 6.058745 41 O 5.013234 6.159119 6.384834 6.238458 6.844053 42 H 5.867768 7.031617 7.306443 6.078914 6.887669 26 27 28 29 30 26 C 0.000000 27 C 1.535433 0.000000 28 H 7.126276 6.422649 0.000000 29 H 4.447141 3.260827 4.260550 0.000000 30 H 4.582928 4.771889 4.274672 4.283866 0.000000 31 H 1.090076 2.189329 7.281444 5.107369 4.866368 32 H 1.092149 2.147532 8.151017 5.149948 5.474795 33 H 2.171712 1.094613 5.528005 2.909796 4.393011 34 H 2.197901 3.110507 6.179531 4.640552 2.734992 35 H 2.203296 3.356881 7.557292 5.216724 3.923885 36 H 6.315621 5.185489 2.477886 2.430924 4.930296 37 H 6.407701 6.241345 2.478162 4.927249 2.451976 38 H 2.179340 1.090976 7.176465 3.862782 5.851391 39 O 5.819954 6.051209 7.739044 5.584242 4.549646 40 H 6.770383 6.984099 8.348159 6.338068 5.299505 41 O 6.156167 6.873183 7.987522 6.955647 4.002255 42 H 5.772517 6.669564 8.448596 7.201356 4.284060 31 32 33 34 35 31 H 0.000000 32 H 1.756542 0.000000 33 H 2.449754 3.045142 0.000000 34 H 2.380259 3.007273 3.143046 0.000000 35 H 2.812414 2.354871 3.906038 1.742842 0.000000 36 H 6.689121 7.195329 4.421026 6.096926 7.128803 37 H 6.496357 7.430006 5.499625 4.807385 6.253197 38 H 2.629068 2.403081 1.760794 4.094492 4.182405 39 O 6.706343 5.978620 6.459929 4.955114 4.230480 40 H 7.659521 6.892434 7.392485 5.882403 5.136302 41 O 6.702870 6.452587 7.108735 4.525157 4.141992 42 H 6.266655 5.972334 6.986699 4.226173 3.641956 36 37 38 39 40 36 H 0.000000 37 H 4.279543 0.000000 38 H 5.724681 7.209354 0.000000 39 O 7.307243 6.582347 6.925580 0.000000 40 H 7.962803 7.198465 7.837678 0.959834 0.000000 41 O 8.310380 6.087318 7.872448 2.725040 3.028345 42 H 8.697433 6.516724 7.625832 3.143324 3.549640 41 42 41 O 0.000000 42 H 0.959661 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3813858 0.2145713 0.1590783 Leave Link 202 at Mon Mar 5 08:46:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.1316830526 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032659074 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.1284171451 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20633 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.63% GePol: Cavity surface area = 390.286 Ang**2 GePol: Cavity volume = 490.210 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152918861 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.1131252591 Hartrees. Leave Link 301 at Mon Mar 5 08:46:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44842 LenP2D= 96927. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 08:47:00 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 08:47:01 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000033 0.000035 Rot= 1.000000 0.000002 -0.000009 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46393766918 Leave Link 401 at Mon Mar 5 08:47:09 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1187 248. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3394. Iteration 1 A^-1*A deviation from orthogonality is 6.21D-14 for 1677 1612. E= -1479.00614017786 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00614017786 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.46D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00618845106 Delta-E= -0.000048273199 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00618845106 IErMin= 2 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.17D-04 DE=-4.83D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00619161673 Delta-E= -0.000003165669 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00619161673 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.584D-01 0.963D+00 Coeff: -0.216D-01 0.584D-01 0.963D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=4.21D-05 DE=-3.17D-06 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.54D-07 CP: 1.00D+00 1.12D+00 1.02D+00 E= -1479.00619175009 Delta-E= -0.000000133359 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00619175009 IErMin= 4 ErrMin= 9.64D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 9.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.112D+00 0.528D+00 0.581D+00 Coeff: 0.219D-02-0.112D+00 0.528D+00 0.581D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=2.02D-05 DE=-1.33D-07 OVMax= 7.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.69D-01 E= -1479.00619183106 Delta-E= -0.000000080973 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00619183106 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 7.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.544D-01 0.125D+00 0.240D+00 0.686D+00 Coeff: 0.305D-02-0.544D-01 0.125D+00 0.240D+00 0.686D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.99D-06 DE=-8.10D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.29D-08 CP: 1.00D+00 1.11D+00 1.16D+00 7.07D-01 7.90D-01 E= -1479.00619183515 Delta-E= -0.000000004087 Rises=F Damp=F DIIS: error= 5.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00619183515 IErMin= 6 ErrMin= 5.98D-07 ErrMax= 5.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.120D-01 0.280D-02 0.449D-01 0.275D+00 0.688D+00 Coeff: 0.104D-02-0.120D-01 0.280D-02 0.449D-01 0.275D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=1.52D-06 DE=-4.09D-09 OVMax= 5.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.11D+00 1.17D+00 7.13D-01 8.36D-01 CP: 9.31D-01 E= -1479.00619183548 Delta-E= -0.000000000338 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00619183548 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.326D-02-0.170D-01-0.164D-01 0.126D-01 0.260D+00 Coeff-Com: 0.758D+00 Coeff: -0.244D-04 0.326D-02-0.170D-01-0.164D-01 0.126D-01 0.260D+00 Coeff: 0.758D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=5.44D-07 DE=-3.38D-10 OVMax= 2.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.15D-09 CP: 1.00D+00 1.11D+00 1.17D+00 7.17D-01 8.49D-01 CP: 1.01D+00 8.98D-01 E= -1479.00619183546 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00619183548 IErMin= 8 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-04 0.243D-02-0.874D-02-0.110D-01-0.105D-01 0.841D-01 Coeff-Com: 0.366D+00 0.578D+00 Coeff: -0.791D-04 0.243D-02-0.874D-02-0.110D-01-0.105D-01 0.841D-01 Coeff: 0.366D+00 0.578D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.76D-07 DE= 2.32D-11 OVMax= 6.94D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00619184 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734417589D+03 PE=-7.587765192278D+03 EE= 2.580911457595D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 09:03:20 2018, MaxMem= 3087007744 cpu: 11583.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 09:03:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51925312D+02 Leave Link 801 at Mon Mar 5 09:03:20 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 09:03:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 09:03:21 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 09:03:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 09:03:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44842 LenP2D= 96927. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 09:03:43 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 09:03:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 09:08:30 2018, MaxMem= 3087007744 cpu: 3438.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.81249383D-01-1.57379617D-01 1.61122084D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036054 -0.000065626 -0.000144511 2 6 -0.000038166 0.000041037 -0.000041084 3 6 -0.000264295 0.000345289 -0.000018750 4 6 0.000119750 -0.000220353 -0.000126043 5 6 -0.000303369 0.000364220 0.000014348 6 6 0.000093319 -0.000208325 -0.000099255 7 6 -0.000122932 0.000081016 -0.000073880 8 8 0.000004875 -0.000006086 -0.000076701 9 14 0.000042628 0.000050601 0.000032347 10 1 0.000004060 -0.000005075 -0.000010935 11 6 -0.000005651 -0.000042049 -0.000017126 12 6 0.000045561 -0.000086875 0.000033795 13 6 0.000056093 -0.000013938 0.000042405 14 6 0.000036768 0.000012428 0.000027518 15 6 0.000091197 -0.000058461 0.000068694 16 6 0.000050634 -0.000002125 0.000038442 17 6 0.000105944 -0.000074407 0.000080345 18 6 0.000084836 -0.000046380 0.000064032 19 1 0.000001156 0.000004240 0.000000813 20 1 0.000008520 -0.000006560 0.000006566 21 1 0.000003051 0.000001763 0.000002107 22 1 0.000010766 -0.000009344 0.000008178 23 1 0.000007965 -0.000004902 0.000005996 24 1 0.000011688 -0.000006889 0.000004756 25 1 0.000002932 -0.000009733 0.000008163 26 6 -0.000008668 -0.000076394 0.000017795 27 6 -0.000019771 -0.000116834 0.000070574 28 1 -0.000012869 0.000007324 -0.000004723 29 1 -0.000046448 0.000039181 0.000008365 30 1 0.000034039 -0.000030338 -0.000009596 31 1 -0.000003866 -0.000006843 -0.000000019 32 1 0.000002524 -0.000005003 0.000002811 33 1 -0.000008818 -0.000009337 0.000004546 34 1 -0.000001884 -0.000000963 -0.000000612 35 1 0.000000308 -0.000004383 -0.000002030 36 1 -0.000055855 0.000042719 -0.000002075 37 1 0.000029206 -0.000028347 -0.000016686 38 1 -0.000001040 -0.000013369 0.000011780 39 8 0.000027550 0.000064766 0.000067952 40 1 0.000003132 0.000004984 0.000008157 41 8 -0.000017792 0.000091620 0.000014839 42 1 -0.000003132 0.000007752 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364220 RMS 0.000077718 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 09:08:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 300 Point Number: 255 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440620 -0.290511 -1.252249 2 6 1.565298 -0.398016 0.580690 3 6 2.617998 0.189939 1.281995 4 6 0.610512 -1.113622 1.307358 5 6 2.712686 0.072893 2.662012 6 6 0.712025 -1.242551 2.684537 7 6 1.762169 -0.647613 3.368232 8 8 -0.334735 -0.527093 -1.214150 9 14 -1.658417 0.375451 -1.315676 10 1 1.139906 0.978701 -1.772887 11 6 1.522076 -1.944531 -2.086351 12 6 3.272486 -0.054624 -1.665692 13 6 -2.324592 0.948123 0.322982 14 6 -3.483685 0.406804 0.883225 15 6 -1.642651 1.933270 1.043977 16 6 -3.947304 0.834939 2.120781 17 6 -2.099729 2.364161 2.280942 18 6 -3.255559 1.814058 2.820314 19 1 -4.030584 -0.353830 0.338616 20 1 -0.738273 2.371218 0.632800 21 1 -4.849708 0.406472 2.539139 22 1 -1.556505 3.126864 2.824789 23 1 -3.616065 2.149491 3.784852 24 1 3.260749 0.283773 -2.710123 25 1 3.791116 0.720988 -1.105702 26 6 2.965420 -2.331625 -2.410257 27 6 3.905909 -1.430762 -1.596943 28 1 1.836751 -0.741792 4.444110 29 1 3.378059 0.754730 0.764834 30 1 -0.223784 -1.564233 0.790261 31 1 3.143477 -3.388659 -2.212164 32 1 3.159384 -2.164740 -3.472009 33 1 3.951988 -1.772596 -0.558095 34 1 1.043861 -2.630534 -1.386034 35 1 0.875442 -1.903843 -2.961171 36 1 3.534860 0.547802 3.181854 37 1 -0.040870 -1.803132 3.223706 38 1 4.920956 -1.463662 -1.995473 39 8 -1.243911 1.683381 -2.228285 40 1 -1.907743 2.367862 -2.338263 41 8 -2.889256 -0.475735 -1.989752 42 1 -2.662790 -1.081784 -2.698530 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.31957 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. Point Number256 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 09:08:30 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.440871 -0.290975 -1.253268 2 6 0 1.564506 -0.397307 0.579673 3 6 0 2.613376 0.196246 1.281915 4 6 0 0.612570 -1.117723 1.305262 5 6 0 2.707275 0.079602 2.662036 6 6 0 0.713493 -1.246407 2.682489 7 6 0 1.759968 -0.646139 3.367200 8 8 0 -0.334661 -0.527175 -1.215190 9 14 0 -1.658086 0.375841 -1.315421 10 1 0 1.140710 0.977754 -1.775326 11 6 0 1.521971 -1.945284 -2.086673 12 6 0 3.273299 -0.056201 -1.665049 13 6 0 -2.323572 0.947856 0.323749 14 6 0 -3.483018 0.407027 0.883731 15 6 0 -1.640995 1.932215 1.045222 16 6 0 -3.946382 0.834888 2.121476 17 6 0 -2.097800 2.362810 2.282394 18 6 0 -3.254006 1.813219 2.821484 19 1 0 -4.030401 -0.352994 0.338754 20 1 0 -0.736379 2.369834 0.634226 21 1 0 -4.849077 0.406816 2.539612 22 1 0 -1.554086 3.124903 2.826606 23 1 0 -3.614313 2.148439 3.786170 24 1 0 3.263246 0.282467 -2.709397 25 1 0 3.792000 0.718599 -1.104027 26 6 0 2.965259 -2.332992 -2.409949 27 6 0 3.905542 -1.432873 -1.595660 28 1 0 1.834052 -0.740110 4.443128 29 1 0 3.370774 0.765281 0.765451 30 1 0 -0.219139 -1.572068 0.787186 31 1 0 3.142658 -3.390197 -2.212169 32 1 0 3.159944 -2.165760 -3.471519 33 1 0 3.950151 -1.774707 -0.556737 34 1 0 1.043416 -2.630847 -1.386153 35 1 0 0.875498 -1.904783 -2.961617 36 1 0 3.526281 0.558935 3.182819 37 1 0 -0.036993 -1.810881 3.220946 38 1 0 4.921032 -1.466543 -1.992995 39 8 0 -1.243527 1.684252 -2.227361 40 1 0 -1.907159 2.369057 -2.336517 41 8 0 -2.889503 -0.474494 -1.989550 42 1 0 -2.663488 -1.080098 -2.698852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840181 0.000000 3 C 2.835367 1.394839 0.000000 4 C 2.813481 1.397018 2.393801 0.000000 5 C 4.131672 2.422725 1.388221 2.768070 0.000000 6 C 4.114865 2.422194 2.766298 1.386902 2.394553 7 C 4.645072 2.805428 2.405479 2.406345 1.386126 8 O 1.791579 2.616340 3.930623 2.756570 4.965324 9 Si 3.170495 3.817622 5.002379 3.775526 5.913062 10 H 1.404391 2.759786 3.482273 3.762975 4.790719 11 C 1.854152 3.083415 4.138201 3.607921 5.296730 12 C 1.892743 2.841673 3.030483 4.126628 4.366061 13 C 4.265293 4.122149 5.084924 3.721682 5.615236 14 C 5.412824 5.120245 6.113019 4.390490 6.448977 15 C 4.441119 3.989818 4.601009 3.801093 4.995369 16 C 6.455925 5.853661 6.644031 5.026225 6.718170 17 C 5.662656 4.891829 5.281111 4.518297 5.333471 18 C 6.563011 5.755884 6.277822 5.083283 6.210292 19 H 5.698526 5.600267 6.732829 4.803762 7.140102 20 H 3.922111 3.599183 4.045348 3.799080 4.606075 21 H 7.378096 6.754407 7.570623 5.803226 7.564424 22 H 6.106011 5.213471 5.322672 5.000876 5.240242 23 H 7.543313 6.601713 6.990455 5.889759 6.745831 24 H 2.402123 3.763747 4.044791 5.010399 5.403938 25 H 2.563068 3.006962 2.711960 4.391529 3.970916 26 C 2.798482 3.827118 4.488957 4.562326 5.622473 27 C 2.737840 3.359304 3.550234 4.399810 4.674548 28 H 5.727587 3.887988 3.387828 3.388334 2.146331 29 H 2.985872 2.156091 1.078975 3.383015 2.123069 30 H 2.925797 2.145813 3.375623 1.080080 3.847983 31 H 3.663433 4.386608 5.035011 4.892627 5.998911 32 H 3.375006 4.699469 5.336005 5.514085 6.547294 33 H 2.997182 2.979926 3.008698 3.877901 3.917104 34 H 2.377105 3.020713 4.192352 3.117513 5.148087 35 H 2.417122 3.909981 5.044017 4.346821 6.238483 36 H 4.974953 3.396959 2.139714 3.850469 1.082472 37 H 4.951039 3.396956 3.848747 2.138280 3.378952 38 H 3.747089 4.362127 4.337647 5.437189 5.381506 39 O 3.472229 4.483010 5.422627 4.876022 6.487676 40 H 4.411180 5.311252 6.184609 5.636420 7.177753 41 O 4.396354 5.142476 6.436928 4.851191 7.298507 42 H 4.422464 5.393595 6.732076 5.173675 7.676531 6 7 8 9 10 6 C 0.000000 7 C 1.387177 0.000000 8 O 4.099734 5.039833 0.000000 9 Si 4.923348 5.886805 1.605284 0.000000 10 H 5.000152 5.428267 2.180661 2.899494 0.000000 11 C 4.887430 5.611520 2.493512 4.011884 2.964194 12 C 5.183655 5.287884 3.666274 4.962606 2.372586 13 C 4.427438 5.336545 2.915445 1.859289 4.050711 14 C 4.855933 5.896243 3.897481 2.857906 5.364250 15 C 4.281109 4.858604 3.586722 2.827584 4.074847 16 C 5.134293 6.025587 5.102263 4.154430 6.409679 17 C 4.592374 5.011282 4.867624 4.133481 5.373213 18 C 5.012154 5.611255 5.504068 4.661224 6.414219 19 H 5.366173 6.541085 4.012926 2.982512 5.742875 20 H 4.401671 4.774619 3.460401 2.937120 3.356679 21 H 5.804804 6.743373 5.945656 5.004465 7.404202 22 H 4.926564 5.049351 5.582185 4.972379 5.748909 23 H 5.610081 6.071911 6.551995 5.744142 7.410195 24 H 6.157201 6.328284 3.979084 5.115798 2.420965 25 H 5.260813 5.097404 4.312035 5.464943 2.747207 26 C 5.673098 6.137887 3.946885 5.469102 3.833114 27 C 5.341020 5.463736 4.352513 5.856956 3.672560 28 H 2.147520 1.082562 6.063434 6.826512 6.488525 29 H 3.844875 3.369851 4.395865 5.456292 3.387312 30 H 2.137295 3.380928 2.261561 3.207160 3.862285 31 H 5.869782 6.369540 4.613308 6.167198 4.824688 32 H 6.685966 7.144036 4.470821 5.858489 4.103176 33 H 4.609516 4.633341 4.511043 6.054153 4.117518 34 H 4.310379 5.200661 2.520667 4.042683 3.630830 35 H 5.684684 6.513094 2.532251 3.785532 3.128361 36 H 3.379551 2.146174 5.952226 6.866247 5.518113 37 H 1.082496 2.146412 4.627722 5.290399 5.841764 38 H 6.293806 6.276709 5.395341 6.865732 4.506973 39 O 6.043618 6.763935 2.596331 1.647857 2.527461 40 H 6.717873 7.421025 3.481132 2.253350 3.397082 41 O 5.950242 7.095196 2.670135 1.641313 4.289234 42 H 6.355351 7.520124 2.816098 2.245991 4.422621 11 12 13 14 15 11 C 0.000000 12 C 2.610278 0.000000 13 C 5.382249 6.023987 0.000000 14 C 6.277467 7.235930 1.396564 0.000000 15 C 5.903230 5.953962 1.398355 2.396941 0.000000 16 C 7.439138 8.200952 2.424478 1.389167 2.770787 17 C 7.123985 7.091024 2.426799 2.774918 1.387327 18 C 7.811935 8.138147 2.802363 2.405142 2.402305 19 H 6.264737 7.579403 2.146089 1.083633 3.380908 20 H 5.578860 5.220137 2.153508 3.385098 1.085706 21 H 8.217369 9.157868 3.403079 2.146639 3.853807 22 H 7.701249 7.321068 3.405280 3.857771 2.145550 23 H 8.810805 9.056237 3.885328 3.387316 3.384307 24 H 2.895289 1.097935 6.391811 7.644486 6.392997 25 H 3.635230 1.088169 6.284212 7.548122 5.967376 26 C 1.529021 2.415273 6.797706 7.741855 7.165737 27 C 2.486980 1.516500 6.939299 8.007711 7.004438 28 H 6.647417 6.312606 6.091334 6.500498 5.546444 29 H 4.347396 2.567424 5.714369 6.864168 5.153430 30 H 3.380802 4.528624 3.315634 3.818252 3.790548 31 H 2.174890 3.381114 7.424908 8.240333 7.862697 32 H 2.156237 2.779645 7.359865 8.349634 7.761660 33 H 2.875040 2.154006 6.895448 7.879525 6.896989 34 H 1.090753 3.417450 5.202643 5.905054 5.825735 35 H 1.088620 3.293599 5.400485 6.255225 6.091803 36 H 6.168948 4.893282 6.522754 7.378290 5.758122 37 H 5.533467 6.157100 4.607908 4.717709 4.617073 38 H 3.433887 2.193544 7.980032 9.078209 7.990152 39 O 4.565228 4.873099 2.866521 4.040485 3.305945 40 H 5.516783 5.759331 3.044705 4.086917 3.420210 41 O 4.651211 6.185499 2.773935 3.063509 4.069504 42 H 4.317566 6.112492 3.655717 3.964603 4.913005 16 17 18 19 20 16 C 0.000000 17 C 2.403684 0.000000 18 C 1.387994 1.389058 0.000000 19 H 2.143880 3.858532 3.385147 0.000000 20 H 3.856435 2.137750 3.381178 4.283885 0.000000 21 H 1.083024 3.385498 2.145150 2.468060 4.939455 22 H 3.385921 1.082857 2.147154 4.941388 2.458720 23 H 2.146367 2.146418 1.082965 4.279600 4.273906 24 H 8.696047 7.614894 8.683802 7.930468 5.615506 25 H 8.384506 6.990066 8.139658 8.026200 5.123896 26 C 8.850992 8.348845 9.123499 7.772710 6.714588 27 C 8.978449 8.092381 9.017062 8.239374 6.401594 28 H 6.425271 5.454938 5.919253 7.168511 5.548568 29 H 7.442071 5.895635 7.015209 7.497333 4.411407 30 H 4.633153 4.609585 4.980859 4.026531 3.978633 31 H 9.321282 8.986689 9.660772 8.196620 7.505121 32 H 9.528135 9.014396 9.827152 8.336987 7.253281 33 H 8.737165 7.858589 8.728429 8.155512 6.368608 34 H 7.015188 6.947092 7.478086 5.823018 5.679473 35 H 7.522910 7.385967 8.020013 6.112966 5.813827 36 H 7.552701 5.974531 6.904788 8.125501 5.286299 37 H 4.846880 4.748421 4.862391 5.136124 4.965746 38 H 10.042733 9.066802 10.038292 9.316931 7.323003 39 O 5.190302 4.639839 5.435945 4.301393 2.985950 40 H 5.136712 4.622847 5.359844 4.367469 3.193123 41 O 4.442073 5.189084 5.339714 2.595652 4.428357 42 H 5.343085 6.081647 6.260521 3.409426 5.169641 21 22 23 24 25 21 H 0.000000 22 H 4.281043 0.000000 23 H 2.472205 2.473617 0.000000 24 H 9.663195 7.869781 9.642357 0.000000 25 H 9.383044 7.058385 8.989546 1.745567 0.000000 26 C 9.647204 8.811050 10.087908 2.649357 3.420693 27 C 9.855368 8.374801 9.916558 2.143676 2.209848 28 H 7.042941 5.388037 6.201612 7.365248 6.060719 29 H 8.416774 5.836987 7.734941 3.509877 1.916914 30 H 5.331351 5.291772 5.862021 5.271849 4.991300 31 H 10.043135 9.481307 10.597793 3.708131 4.304860 32 H 10.339064 9.480484 10.824829 2.566188 3.784712 33 H 9.579814 8.108625 9.564154 3.055772 2.557559 34 H 7.704577 7.590982 8.443278 3.894358 4.342015 35 H 8.269086 8.043889 9.061990 3.247925 4.340363 36 H 8.401397 5.702737 7.340207 5.904560 4.298040 37 H 5.342148 5.178710 5.365903 7.102299 6.305937 38 H 10.932018 9.286392 10.923322 2.514065 2.615305 39 O 6.111944 5.264457 6.480637 4.744298 5.248895 40 H 6.023446 5.230086 6.360058 5.588022 6.059988 41 O 5.012978 6.159088 6.384675 6.240792 6.844713 42 H 5.867642 7.031607 7.306370 6.081354 6.888549 26 27 28 29 30 26 C 0.000000 27 C 1.535387 0.000000 28 H 7.126119 6.421678 0.000000 29 H 4.454987 3.269970 4.260637 0.000000 30 H 4.576142 4.765535 4.274770 4.283824 0.000000 31 H 1.090077 2.189335 7.282059 5.117250 4.858333 32 H 1.092153 2.147531 8.150589 5.156294 5.468751 33 H 2.171656 1.094623 5.526927 2.921540 4.385222 34 H 2.197807 3.109791 6.179038 4.645394 2.727354 35 H 2.203361 3.357038 7.556821 5.219835 3.919497 36 H 6.321158 5.190857 2.477809 2.431137 4.930355 37 H 6.402585 6.235877 2.478123 4.927367 2.452222 38 H 2.179365 1.090976 7.175015 3.872127 5.844818 39 O 5.821123 6.052142 7.735920 5.576128 4.554172 40 H 6.771641 6.985058 8.344289 6.328577 5.304658 41 O 6.157027 6.873592 7.985103 6.951125 4.005718 42 H 5.773734 6.670355 8.446972 7.198551 4.285947 31 32 33 34 35 31 H 0.000000 32 H 1.756561 0.000000 33 H 2.449960 3.045210 0.000000 34 H 2.380280 3.007449 3.141658 0.000000 35 H 2.812142 2.355164 3.905618 1.742829 0.000000 36 H 6.696917 7.199888 4.428299 6.100396 7.130964 37 H 6.490235 7.425323 5.492679 4.802602 6.250243 38 H 2.628896 2.403408 1.760798 4.093870 4.182897 39 O 6.707375 5.980057 6.459851 4.955585 4.232088 40 H 7.660621 6.894079 7.392325 5.882867 5.138058 41 O 6.703570 6.453868 7.108050 4.525682 4.143172 42 H 6.267754 5.973946 6.986512 4.227190 3.643292 36 37 38 39 40 36 H 0.000000 37 H 4.279534 0.000000 38 H 5.730353 7.203177 0.000000 39 O 7.299826 6.584506 6.927065 0.000000 40 H 7.953734 7.201027 7.839262 0.959834 0.000000 41 O 8.305640 6.088678 7.873286 2.725064 3.028394 42 H 8.694465 6.517402 7.627091 3.143282 3.549647 41 42 41 O 0.000000 42 H 0.959661 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3814436 0.2146219 0.1591466 Leave Link 202 at Mon Mar 5 09:08:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.2380452839 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032669461 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.2347783377 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.29D-10 GePol: Maximum weight of points = 0.20631 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 390.311 Ang**2 GePol: Cavity volume = 490.224 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152912172 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.2194871205 Hartrees. Leave Link 301 at Mon Mar 5 09:08:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44847 LenP2D= 96935. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.49D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 09:08:34 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 09:08:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000033 0.000035 Rot= 1.000000 0.000000 -0.000009 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46400039002 Leave Link 401 at Mon Mar 5 09:08:43 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1819 182. Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 5.71D-14 for 1677 1611. E= -1479.00617065468 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00617065468 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.51D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1479.00621878244 Delta-E= -0.000048127759 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00621878244 IErMin= 2 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.17D-04 DE=-4.81D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00622193599 Delta-E= -0.000003153556 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00622193599 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.634D-01 0.959D+00 Coeff: -0.221D-01 0.634D-01 0.959D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=4.23D-05 DE=-3.15D-06 OVMax= 1.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00622206856 Delta-E= -0.000000132572 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00622206856 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 9.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.111D+00 0.527D+00 0.582D+00 Coeff: 0.217D-02-0.111D+00 0.527D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=2.05D-05 DE=-1.33D-07 OVMax= 7.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.68D-01 E= -1479.00622215093 Delta-E= -0.000000082363 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00622215093 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 7.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.546D-01 0.126D+00 0.239D+00 0.687D+00 Coeff: 0.306D-02-0.546D-01 0.126D+00 0.239D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.00D-06 DE=-8.24D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.32D-08 CP: 1.00D+00 1.11D+00 1.16D+00 7.06D-01 7.91D-01 E= -1479.00622215497 Delta-E= -0.000000004043 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00622215497 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.121D-01 0.295D-02 0.446D-01 0.275D+00 0.688D+00 Coeff: 0.105D-02-0.121D-01 0.295D-02 0.446D-01 0.275D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=1.57D-06 DE=-4.04D-09 OVMax= 5.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.11D+00 1.16D+00 7.12D-01 8.36D-01 CP: 9.30D-01 E= -1479.00622215534 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00622215534 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04 0.324D-02-0.169D-01-0.164D-01 0.127D-01 0.258D+00 Coeff-Com: 0.759D+00 Coeff: -0.228D-04 0.324D-02-0.169D-01-0.164D-01 0.127D-01 0.258D+00 Coeff: 0.759D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.54D-07 DE=-3.70D-10 OVMax= 2.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 1.11D+00 1.16D+00 7.16D-01 8.49D-01 CP: 1.01D+00 8.98D-01 E= -1479.00622215529 Delta-E= 0.000000000052 Rises=F Damp=F DIIS: error= 5.69D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00622215534 IErMin= 8 ErrMin= 5.69D-08 ErrMax= 5.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 3.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-04 0.244D-02-0.873D-02-0.111D-01-0.107D-01 0.835D-01 Coeff-Com: 0.367D+00 0.577D+00 Coeff: -0.795D-04 0.244D-02-0.873D-02-0.111D-01-0.107D-01 0.835D-01 Coeff: 0.367D+00 0.577D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=1.77D-07 DE= 5.18D-11 OVMax= 7.04D-07 Error on total polarization charges = 0.00938 SCF Done: E(RM062X) = -1479.00622216 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734535689D+03 PE=-7.587979623323D+03 EE= 2.581019378358D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.60 (included in total energy above) Leave Link 502 at Mon Mar 5 09:24:59 2018, MaxMem= 3087007744 cpu: 11661.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 09:25:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51907852D+02 Leave Link 801 at Mon Mar 5 09:25:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 09:25:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 09:25:00 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 09:25:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 09:25:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44847 LenP2D= 96935. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 09:25:23 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 09:25:23 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 09:30:10 2018, MaxMem= 3087007744 cpu: 3438.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.81917438D-01-1.57732728D-01 1.61319594D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037071 -0.000065238 -0.000144691 2 6 -0.000038418 0.000040870 -0.000041418 3 6 -0.000266262 0.000342832 -0.000018264 4 6 0.000119966 -0.000219214 -0.000126130 5 6 -0.000306283 0.000363362 0.000014337 6 6 0.000093051 -0.000206434 -0.000099598 7 6 -0.000126077 0.000082029 -0.000073432 8 8 0.000005238 -0.000006180 -0.000076927 9 14 0.000043280 0.000050039 0.000032368 10 1 0.000004106 -0.000005040 -0.000010886 11 6 -0.000005405 -0.000041168 -0.000018459 12 6 0.000046087 -0.000086693 0.000034958 13 6 0.000056158 -0.000014145 0.000042359 14 6 0.000037200 0.000012103 0.000027785 15 6 0.000091668 -0.000059002 0.000068646 16 6 0.000051589 -0.000002764 0.000039074 17 6 0.000107021 -0.000075290 0.000080530 18 6 0.000086140 -0.000047345 0.000064581 19 1 0.000001169 0.000004226 0.000000844 20 1 0.000008545 -0.000006617 0.000006521 21 1 0.000003148 0.000001712 0.000002186 22 1 0.000010858 -0.000009430 0.000008169 23 1 0.000008105 -0.000004992 0.000006057 24 1 0.000011816 -0.000006821 0.000004967 25 1 0.000003847 -0.000010682 0.000008327 26 6 -0.000008431 -0.000075046 0.000016066 27 6 -0.000020061 -0.000117030 0.000071179 28 1 -0.000013263 0.000007434 -0.000004719 29 1 -0.000046982 0.000039996 0.000007825 30 1 0.000034620 -0.000030289 -0.000009297 31 1 -0.000003853 -0.000006728 -0.000000340 32 1 0.000002574 -0.000004723 0.000002736 33 1 -0.000008919 -0.000009194 0.000004585 34 1 -0.000001818 -0.000000961 -0.000000826 35 1 0.000000303 -0.000004254 -0.000002118 36 1 -0.000056195 0.000042509 -0.000002193 37 1 0.000029057 -0.000028281 -0.000016604 38 1 -0.000001126 -0.000013403 0.000011971 39 8 0.000028284 0.000064764 0.000068291 40 1 0.000003271 0.000004930 0.000008235 41 8 -0.000017758 0.000091867 0.000014513 42 1 -0.000003316 0.000008291 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363362 RMS 0.000077806 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 09:30:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 300 Point Number: 256 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.440871 -0.290975 -1.253268 2 6 1.564506 -0.397307 0.579673 3 6 2.613376 0.196246 1.281915 4 6 0.612570 -1.117723 1.305262 5 6 2.707275 0.079602 2.662036 6 6 0.713493 -1.246407 2.682489 7 6 1.759968 -0.646139 3.367200 8 8 -0.334661 -0.527175 -1.215190 9 14 -1.658086 0.375841 -1.315421 10 1 1.140710 0.977754 -1.775326 11 6 1.521971 -1.945284 -2.086673 12 6 3.273299 -0.056201 -1.665049 13 6 -2.323572 0.947856 0.323749 14 6 -3.483018 0.407027 0.883731 15 6 -1.640995 1.932215 1.045222 16 6 -3.946382 0.834888 2.121476 17 6 -2.097800 2.362810 2.282394 18 6 -3.254006 1.813219 2.821484 19 1 -4.030401 -0.352994 0.338754 20 1 -0.736379 2.369834 0.634226 21 1 -4.849077 0.406816 2.539612 22 1 -1.554086 3.124903 2.826606 23 1 -3.614313 2.148439 3.786170 24 1 3.263246 0.282467 -2.709397 25 1 3.792000 0.718599 -1.104027 26 6 2.965259 -2.332992 -2.409949 27 6 3.905542 -1.432873 -1.595660 28 1 1.834052 -0.740110 4.443128 29 1 3.370774 0.765281 0.765451 30 1 -0.219139 -1.572068 0.787186 31 1 3.142658 -3.390197 -2.212169 32 1 3.159944 -2.165760 -3.471519 33 1 3.950151 -1.774707 -0.556737 34 1 1.043416 -2.630847 -1.386153 35 1 0.875498 -1.904783 -2.961617 36 1 3.526281 0.558935 3.182819 37 1 -0.036993 -1.810881 3.220946 38 1 4.921032 -1.466543 -1.992995 39 8 -1.243527 1.684252 -2.227361 40 1 -1.907159 2.369057 -2.336517 41 8 -2.889503 -0.474494 -1.989550 42 1 -2.663488 -1.080098 -2.698852 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.43108 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. Point Number257 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 09:30:10 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441130 -0.291436 -1.254286 2 6 0 1.563707 -0.396604 0.578657 3 6 0 2.608718 0.202516 1.281836 4 6 0 0.614636 -1.121799 1.303168 5 6 0 2.701815 0.086280 2.662062 6 6 0 0.714951 -1.250224 2.680443 7 6 0 1.757726 -0.644650 3.366172 8 8 0 -0.334583 -0.527260 -1.216230 9 14 0 -1.657750 0.376226 -1.315168 10 1 0 1.141523 0.976811 -1.777756 11 6 0 1.521872 -1.946018 -2.087019 12 6 0 3.274128 -0.057774 -1.664381 13 6 0 -2.322552 0.947586 0.324513 14 6 0 -3.482346 0.407244 0.884241 15 6 0 -1.639334 1.931153 1.046464 16 6 0 -3.945444 0.834824 2.122181 17 6 0 -2.095856 2.361446 2.283846 18 6 0 -3.252434 1.812365 2.822662 19 1 0 -4.030215 -0.352161 0.338898 20 1 0 -0.734482 2.368442 0.635642 21 1 0 -4.848426 0.407146 2.540101 22 1 0 -1.551648 3.122927 2.828422 23 1 0 -3.612534 2.147367 3.787501 24 1 0 3.265777 0.281188 -2.708636 25 1 0 3.792910 0.716188 -1.102301 26 6 0 2.965101 -2.334336 -2.409673 27 6 0 3.905171 -1.434989 -1.594374 28 1 0 1.831297 -0.738400 4.442153 29 1 0 3.363429 0.775788 0.766073 30 1 0 -0.214455 -1.579883 0.784112 31 1 0 3.141839 -3.391716 -2.212238 32 1 0 3.160512 -2.166723 -3.471054 33 1 0 3.948285 -1.776842 -0.555385 34 1 0 1.042980 -2.631151 -1.386302 35 1 0 0.875556 -1.905692 -2.962083 36 1 0 3.517625 0.570023 3.183785 37 1 0 -0.033119 -1.818566 3.218186 38 1 0 4.921111 -1.469432 -1.990493 39 8 0 -1.243134 1.685119 -2.226435 40 1 0 -1.906563 2.370251 -2.334763 41 8 0 -2.889749 -0.473250 -1.989349 42 1 0 -2.664200 -1.078373 -2.699210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.840045 0.000000 3 C 2.835343 1.394796 0.000000 4 C 2.813035 1.396982 2.393874 0.000000 5 C 4.131559 2.422611 1.388236 2.768098 0.000000 6 C 4.114451 2.422098 2.766389 1.386882 2.394621 7 C 4.644741 2.805246 2.405480 2.406306 1.386122 8 O 1.791708 2.615760 3.928859 2.757148 4.963597 9 Si 3.170573 3.815970 4.997735 3.776705 5.908319 10 H 1.404363 2.759926 3.480417 3.764820 4.789524 11 C 1.854079 3.083547 4.140848 3.604967 5.298705 12 C 1.892791 2.841050 3.031620 4.124487 4.366509 13 C 4.265334 4.120005 5.078289 3.723868 5.608052 14 C 5.413137 5.118809 6.107459 4.393032 6.442632 15 C 4.441014 3.987075 4.592334 3.803524 4.985909 16 C 6.456328 5.852319 6.638000 5.029264 6.711025 17 C 5.662722 4.889470 5.272383 4.521227 5.323258 18 C 6.563308 5.754157 6.270475 5.086493 6.201471 19 H 5.698906 5.599234 6.728464 4.805913 7.135093 20 H 3.921742 3.595887 4.035565 3.800986 4.595952 21 H 7.378611 6.753424 7.565322 5.806266 7.558040 22 H 6.105989 5.210949 5.313133 5.003688 5.228848 23 H 7.543666 6.600147 6.983178 5.893074 6.736891 24 H 2.402576 3.763342 4.044971 5.009141 5.403743 25 H 2.563059 3.005540 2.711140 4.389294 3.969596 26 C 2.798366 3.827379 4.493314 4.558522 5.625940 27 C 2.737677 3.358982 3.554547 4.395619 4.677561 28 H 5.727253 3.887805 3.387818 3.388286 2.146305 29 H 2.985976 2.156067 1.079000 3.383071 2.123188 30 H 2.925086 2.145745 3.375646 1.080117 3.848042 31 H 3.663581 4.387515 5.040961 4.888492 6.004072 32 H 3.374469 4.699284 5.339264 5.510585 6.549926 33 H 2.996785 2.979483 3.014578 3.872533 3.921336 34 H 2.377018 3.020830 4.195255 3.113658 5.150283 35 H 2.417079 3.909954 5.045716 4.344530 6.239726 36 H 4.974979 3.396889 2.139762 3.850497 1.082473 37 H 4.950610 3.396902 3.848834 2.138309 3.378991 38 H 3.746992 4.361611 4.341741 5.432751 5.384402 39 O 3.472335 4.481124 5.416904 4.877314 6.481999 40 H 4.411241 5.309075 6.177914 5.637854 7.170908 41 O 4.396576 5.141382 6.433542 4.852010 7.294813 42 H 4.422760 5.392997 6.730013 5.174136 7.674228 6 7 8 9 10 6 C 0.000000 7 C 1.387200 0.000000 8 O 4.099788 5.038844 0.000000 9 Si 4.923409 5.884097 1.605256 0.000000 10 H 5.001719 5.428521 2.180924 2.900106 0.000000 11 C 4.885074 5.611281 2.493507 4.012303 2.963653 12 C 5.181585 5.286810 3.666613 4.963237 2.373020 13 C 4.428001 5.332501 2.915661 1.859292 4.052185 14 C 4.857040 5.892776 3.897908 2.857886 5.365705 15 C 4.281788 4.853434 3.586914 2.827621 4.076782 16 C 5.135988 6.021836 5.102802 4.154422 6.411467 17 C 4.593701 5.005810 4.867981 4.133514 5.375356 18 C 5.013962 5.606605 5.504575 4.661239 6.416296 19 H 5.367117 6.538363 4.013325 2.982460 5.743976 20 H 4.401910 4.769236 3.460410 2.937176 3.358649 21 H 5.806697 6.740171 5.946252 5.004445 7.405936 22 H 4.927862 5.043389 5.582502 4.972420 5.751162 23 H 5.612159 6.067336 6.552551 5.744158 7.412378 24 H 6.155819 6.327297 3.980383 5.117802 2.421339 25 H 5.258304 5.095204 4.312231 5.465398 2.748457 26 C 5.669900 6.137848 3.946865 5.469537 3.832551 27 C 5.337201 5.462891 4.352296 5.857008 3.672623 28 H 2.147513 1.082561 6.062419 6.823678 6.488837 29 H 3.844993 3.369931 4.393490 5.450087 3.383541 30 H 2.137415 3.381004 2.263585 3.211922 3.865040 31 H 5.866354 6.370306 4.613312 6.167509 4.824321 32 H 6.682938 7.143681 4.470767 5.859188 4.101876 33 H 4.604602 4.632388 4.510114 6.053147 4.117610 34 H 4.307317 5.200293 2.520508 4.042687 3.630473 35 H 5.682740 6.512700 2.532294 3.786439 3.127650 36 H 3.379591 2.146145 5.950098 6.860221 5.516179 37 H 1.082492 2.146417 4.628434 5.292243 5.844087 38 H 6.289474 6.275439 5.395321 6.866143 4.507178 39 O 6.043822 6.760934 2.596266 1.647882 2.527766 40 H 6.718070 7.417364 3.481064 2.253357 3.397463 41 O 5.950169 7.092955 2.670113 1.641327 4.289359 42 H 6.355223 7.518670 2.816038 2.245968 4.422260 11 12 13 14 15 11 C 0.000000 12 C 2.610457 0.000000 13 C 5.382196 6.024058 0.000000 14 C 6.277613 7.236135 1.396562 0.000000 15 C 5.902914 5.953706 1.398357 2.396937 0.000000 16 C 7.439221 8.201037 2.424480 1.389165 2.770785 17 C 7.123670 7.090688 2.426803 2.774914 1.387328 18 C 7.811813 8.137996 2.802369 2.405140 2.402308 19 H 6.265072 7.579789 2.146081 1.083631 3.380900 20 H 5.578403 5.219730 2.153508 3.385092 1.085704 21 H 8.217562 9.158040 3.403078 2.146636 3.853806 22 H 7.700799 7.320537 3.405285 3.857767 2.145552 23 H 8.810671 9.056036 3.885333 3.387314 3.384310 24 H 2.896214 1.097922 6.393238 7.646032 6.394003 25 H 3.635192 1.088157 6.283965 7.547922 5.966791 26 C 1.528988 2.415303 6.797504 7.741815 7.165201 27 C 2.486758 1.516522 6.938539 8.007045 7.003319 28 H 6.647118 6.311480 6.087032 6.496617 5.540983 29 H 4.351976 2.570974 5.705687 6.856706 5.142093 30 H 3.375246 4.525721 3.323161 3.825939 3.798221 31 H 2.174859 3.381245 7.424568 8.240152 7.862041 32 H 2.156247 2.779324 7.359976 8.349938 7.761384 33 H 2.874369 2.153963 6.893484 7.877628 6.894681 34 H 1.090756 3.417252 5.202023 5.904725 5.824755 35 H 1.088618 3.294234 5.401000 6.255812 6.092167 36 H 6.172104 4.894705 6.513497 7.369802 5.745872 37 H 5.529868 6.154489 4.611555 4.722150 4.621331 38 H 3.433842 2.193554 7.979466 9.077670 7.989150 39 O 4.566164 4.874344 2.866433 4.040215 3.305961 40 H 5.517765 5.760579 3.044466 4.086377 3.420075 41 O 4.651988 6.186405 2.773887 3.063325 4.069503 42 H 4.318656 6.113610 3.655699 3.964536 4.913010 16 17 18 19 20 16 C 0.000000 17 C 2.403681 0.000000 18 C 1.387993 1.389059 0.000000 19 H 2.143880 3.858527 3.385144 0.000000 20 H 3.856431 2.137748 3.381177 4.283876 0.000000 21 H 1.083024 3.385497 2.145151 2.468058 4.939451 22 H 3.385920 1.082857 2.147156 4.941383 2.458718 23 H 2.146367 2.146420 1.082965 4.279599 4.273906 24 H 8.697414 7.615737 8.684862 7.932218 5.616306 25 H 8.384121 6.989308 8.139030 8.026188 5.123247 26 C 8.850815 8.348220 9.123059 7.772908 6.713939 27 C 8.977583 8.091097 9.015921 8.238957 6.400425 28 H 6.420907 5.448841 5.913837 7.165417 5.543033 29 H 7.433851 5.884024 7.005262 7.491376 4.398458 30 H 4.641284 4.617677 4.989223 4.033055 3.985190 31 H 9.320966 8.985939 9.660197 8.196678 7.504379 32 H 9.528283 9.014022 9.826998 8.337561 7.252838 33 H 8.735051 7.856099 8.726050 8.153889 6.366335 34 H 7.014757 6.946099 7.477352 5.823007 5.678341 35 H 7.523445 7.386307 8.020444 6.113634 5.814127 36 H 7.542846 5.960726 6.892570 8.118724 5.273306 37 H 4.852628 4.753985 4.868684 5.139788 4.969153 38 H 10.041887 9.065508 10.037106 9.316683 7.321994 39 O 5.189985 4.639741 5.435703 4.301077 2.986159 40 H 5.136042 4.622495 5.359258 4.366908 3.193287 41 O 4.441873 5.189023 5.339572 2.595392 4.428427 42 H 5.343007 6.081629 6.260468 3.409323 5.169679 21 22 23 24 25 21 H 0.000000 22 H 4.281044 0.000000 23 H 2.472207 2.473621 0.000000 24 H 9.664646 7.870329 9.643318 0.000000 25 H 9.382712 7.057427 8.988828 1.745682 0.000000 26 C 9.647134 8.810244 10.087414 2.649670 3.420553 27 C 9.854583 8.373328 9.915329 2.143751 2.209593 28 H 7.039089 5.381291 6.196089 7.364175 6.058442 29 H 8.409378 5.824116 7.724915 3.511092 1.918027 30 H 5.339051 5.299407 5.870237 5.270189 4.988935 31 H 10.042928 9.480383 10.597163 3.708369 4.304733 32 H 10.339336 9.479887 10.824609 2.566054 3.784454 33 H 9.577784 8.105995 9.561697 3.055781 2.557041 34 H 7.704320 7.589823 8.442528 3.895011 4.341364 35 H 8.269657 8.044146 9.062402 3.249590 4.340967 36 H 8.392358 5.686927 7.327459 5.904869 4.297403 37 H 5.347970 5.184227 5.372612 7.100627 6.303180 38 H 10.931225 9.284844 10.921976 2.514067 2.615083 39 O 6.111564 5.264415 6.480368 4.746979 5.250165 40 H 6.022677 5.229815 6.359413 5.590801 6.061260 41 O 5.012727 6.159053 6.384517 6.243160 6.845403 42 H 5.867537 7.031601 7.306310 6.083840 6.889472 26 27 28 29 30 26 C 0.000000 27 C 1.535340 0.000000 28 H 7.126012 6.420736 0.000000 29 H 4.462835 3.279136 4.260723 0.000000 30 H 4.569360 4.759151 4.274863 4.283780 0.000000 31 H 1.090078 2.189341 7.282756 5.127137 4.850316 32 H 1.092158 2.147528 8.150200 5.162634 5.462713 33 H 2.171597 1.094633 5.525883 2.933297 4.377379 34 H 2.197712 3.109057 6.178578 4.650208 2.719744 35 H 2.203427 3.357195 7.556370 5.222930 3.915132 36 H 6.326717 5.196255 2.477734 2.431346 4.930410 37 H 6.397511 6.230409 2.478084 4.927481 2.452461 38 H 2.179390 1.090976 7.173583 3.881500 5.838208 39 O 5.822270 6.053067 7.732764 5.567981 4.558708 40 H 6.772877 6.986006 8.340377 6.319043 5.309819 41 O 6.157888 6.874001 7.982656 6.946559 4.009230 42 H 5.774972 6.671167 8.445362 7.195722 4.287925 31 32 33 34 35 31 H 0.000000 32 H 1.756580 0.000000 33 H 2.450171 3.045278 0.000000 34 H 2.380302 3.007628 3.140232 0.000000 35 H 2.811863 2.355465 3.905184 1.742816 0.000000 36 H 6.704749 7.204456 4.435610 6.103857 7.133119 37 H 6.484186 7.420675 5.485722 4.797873 6.247320 38 H 2.628718 2.403743 1.760803 4.093230 4.183399 39 O 6.708385 5.981460 6.459753 4.956039 4.233668 40 H 7.661699 6.895690 7.392145 5.883316 5.139786 41 O 6.704265 6.455150 7.107342 4.526208 4.144348 42 H 6.268874 5.975577 6.986329 4.228242 3.644644 36 37 38 39 40 36 H 0.000000 37 H 4.279524 0.000000 38 H 5.736053 7.196987 0.000000 39 O 7.292376 6.586641 6.928547 0.000000 40 H 7.944621 7.203556 7.840843 0.959833 0.000000 41 O 8.300854 6.090044 7.874129 2.725089 3.028443 42 H 8.691478 6.518133 7.628377 3.143219 3.549626 41 42 41 O 0.000000 42 H 0.959661 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3815029 0.2146732 0.1592153 Leave Link 202 at Mon Mar 5 09:30:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.3462331167 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032679780 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.3429651387 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-08 GePol: Maximum weight of points = 0.20628 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 390.337 Ang**2 GePol: Cavity volume = 490.239 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152902854 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.3276748533 Hartrees. Leave Link 301 at Mon Mar 5 09:30:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44855 LenP2D= 96944. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.50D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 09:30:14 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 09:30:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000032 0.000035 Rot= 1.000000 -0.000001 -0.000008 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46406343829 Leave Link 401 at Mon Mar 5 09:30:23 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 3148 633. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-14 for 1676 1610. E= -1479.00620117741 DIIS: error= 2.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00620117741 IErMin= 1 ErrMin= 2.88D-04 ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.58D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1479.00624919868 Delta-E= -0.000048021270 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00624919868 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.18D-04 DE=-4.80D-05 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00625234377 Delta-E= -0.000003145089 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00625234377 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.676D-01 0.955D+00 Coeff: -0.226D-01 0.676D-01 0.955D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=4.26D-05 DE=-3.15D-06 OVMax= 1.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.61D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00625247598 Delta-E= -0.000000132213 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00625247598 IErMin= 4 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 9.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.111D+00 0.527D+00 0.582D+00 Coeff: 0.214D-02-0.111D+00 0.527D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=2.07D-05 DE=-1.32D-07 OVMax= 7.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.11D+00 1.14D+00 6.67D-01 E= -1479.00625255982 Delta-E= -0.000000083839 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00625255982 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.548D-01 0.126D+00 0.238D+00 0.688D+00 Coeff: 0.307D-02-0.548D-01 0.126D+00 0.238D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.01D-06 DE=-8.38D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.35D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.05D-01 7.91D-01 E= -1479.00625256382 Delta-E= -0.000000003993 Rises=F Damp=F DIIS: error= 5.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00625256382 IErMin= 6 ErrMin= 5.93D-07 ErrMax= 5.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.122D-01 0.308D-02 0.443D-01 0.276D+00 0.688D+00 Coeff: 0.106D-02-0.122D-01 0.308D-02 0.443D-01 0.276D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=1.61D-06 DE=-3.99D-09 OVMax= 5.05D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.11D+00 1.16D+00 7.11D-01 8.37D-01 CP: 9.30D-01 E= -1479.00625256398 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00625256398 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04 0.322D-02-0.168D-01-0.163D-01 0.126D-01 0.257D+00 Coeff-Com: 0.760D+00 Coeff: -0.217D-04 0.322D-02-0.168D-01-0.163D-01 0.126D-01 0.257D+00 Coeff: 0.760D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.63D-07 DE=-1.61D-10 OVMax= 2.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.15D-01 8.50D-01 CP: 1.01D+00 8.98D-01 E= -1479.00625256411 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00625256411 IErMin= 8 ErrMin= 5.75D-08 ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-04 0.244D-02-0.872D-02-0.111D-01-0.108D-01 0.830D-01 Coeff-Com: 0.369D+00 0.576D+00 Coeff: -0.798D-04 0.244D-02-0.872D-02-0.111D-01-0.108D-01 0.830D-01 Coeff: 0.369D+00 0.576D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.77D-07 DE=-1.38D-10 OVMax= 7.13D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00625256 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734662618D+03 PE=-7.588197720693D+03 EE= 2.581129130657D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 09:46:28 2018, MaxMem= 3087007744 cpu: 11518.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 09:46:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51841451D+02 Leave Link 801 at Mon Mar 5 09:46:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 09:46:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 09:46:29 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 09:46:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 09:46:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44855 LenP2D= 96944. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Mon Mar 5 09:46:51 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 09:46:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 09:51:38 2018, MaxMem= 3087007744 cpu: 3445.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.82583936D-01-1.58073411D-01 1.61488759D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000038294 -0.000064757 -0.000144540 2 6 -0.000038749 0.000040646 -0.000041882 3 6 -0.000267909 0.000342067 -0.000018161 4 6 0.000120138 -0.000218673 -0.000126011 5 6 -0.000309333 0.000363050 0.000014115 6 6 0.000092340 -0.000205032 -0.000099928 7 6 -0.000128685 0.000082734 -0.000072811 8 8 0.000005552 -0.000006273 -0.000077237 9 14 0.000043931 0.000049718 0.000032215 10 1 0.000004163 -0.000005032 -0.000010831 11 6 -0.000005070 -0.000040177 -0.000019780 12 6 0.000046974 -0.000086510 0.000036363 13 6 0.000056285 -0.000014196 0.000042239 14 6 0.000037605 0.000011869 0.000027983 15 6 0.000092173 -0.000059456 0.000068581 16 6 0.000052555 -0.000003414 0.000039623 17 6 0.000108109 -0.000076190 0.000080742 18 6 0.000087373 -0.000048302 0.000065155 19 1 0.000001187 0.000004214 0.000000865 20 1 0.000008562 -0.000006637 0.000006483 21 1 0.000003246 0.000001653 0.000002253 22 1 0.000010938 -0.000009502 0.000008169 23 1 0.000008241 -0.000005088 0.000006114 24 1 0.000011950 -0.000006753 0.000005193 25 1 0.000004572 -0.000012501 0.000008578 26 6 -0.000008198 -0.000073829 0.000014286 27 6 -0.000020151 -0.000117395 0.000071340 28 1 -0.000013563 0.000007523 -0.000004721 29 1 -0.000048597 0.000041062 0.000007956 30 1 0.000035043 -0.000030363 -0.000008918 31 1 -0.000003855 -0.000006615 -0.000000653 32 1 0.000002616 -0.000004467 0.000002638 33 1 -0.000008950 -0.000009122 0.000004644 34 1 -0.000001718 -0.000000958 -0.000001098 35 1 0.000000310 -0.000004109 -0.000002214 36 1 -0.000056383 0.000042169 -0.000002184 37 1 0.000028816 -0.000028276 -0.000016471 38 1 -0.000001169 -0.000013442 0.000012078 39 8 0.000029065 0.000064684 0.000068509 40 1 0.000003350 0.000004912 0.000008266 41 8 -0.000017648 0.000092190 0.000014220 42 1 -0.000003410 0.000008578 -0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363050 RMS 0.000077981 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 09:51:39 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 300 Point Number: 257 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441130 -0.291436 -1.254286 2 6 1.563707 -0.396604 0.578657 3 6 2.608718 0.202516 1.281836 4 6 0.614636 -1.121799 1.303168 5 6 2.701815 0.086280 2.662062 6 6 0.714951 -1.250224 2.680443 7 6 1.757726 -0.644650 3.366172 8 8 -0.334583 -0.527260 -1.216230 9 14 -1.657750 0.376226 -1.315168 10 1 1.141523 0.976811 -1.777756 11 6 1.521872 -1.946018 -2.087019 12 6 3.274128 -0.057774 -1.664381 13 6 -2.322552 0.947586 0.324513 14 6 -3.482346 0.407244 0.884241 15 6 -1.639334 1.931153 1.046464 16 6 -3.945444 0.834824 2.122181 17 6 -2.095856 2.361446 2.283846 18 6 -3.252434 1.812365 2.822662 19 1 -4.030215 -0.352161 0.338898 20 1 -0.734482 2.368442 0.635642 21 1 -4.848426 0.407146 2.540101 22 1 -1.551648 3.122927 2.828422 23 1 -3.612534 2.147367 3.787501 24 1 3.265777 0.281188 -2.708636 25 1 3.792910 0.716188 -1.102301 26 6 2.965101 -2.334336 -2.409673 27 6 3.905171 -1.434989 -1.594374 28 1 1.831297 -0.738400 4.442153 29 1 3.363429 0.775788 0.766073 30 1 -0.214455 -1.579883 0.784112 31 1 3.141839 -3.391716 -2.212238 32 1 3.160512 -2.166723 -3.471054 33 1 3.948285 -1.776842 -0.555385 34 1 1.042980 -2.631151 -1.386302 35 1 0.875556 -1.905692 -2.962083 36 1 3.517625 0.570023 3.183785 37 1 -0.033119 -1.818566 3.218186 38 1 4.921111 -1.469432 -1.990493 39 8 -1.243134 1.685119 -2.226435 40 1 -1.906563 2.370251 -2.334763 41 8 -2.889749 -0.473250 -1.989349 42 1 -2.664200 -1.078373 -2.699210 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.54258 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. Point Number258 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 09:51:39 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441397 -0.291891 -1.255297 2 6 0 1.562899 -0.395905 0.577646 3 6 0 2.604018 0.208766 1.281762 4 6 0 0.616709 -1.125851 1.301081 5 6 0 2.696314 0.092923 2.662090 6 6 0 0.716400 -1.254003 2.678407 7 6 0 1.755456 -0.643159 3.365150 8 8 0 -0.334500 -0.527345 -1.217269 9 14 0 -1.657410 0.376608 -1.314917 10 1 0 1.142349 0.975873 -1.780174 11 6 0 1.521779 -1.946731 -2.087390 12 6 0 3.274977 -0.059347 -1.663683 13 6 0 -2.321533 0.947316 0.325271 14 6 0 -3.481668 0.407457 0.884752 15 6 0 -1.637671 1.930088 1.047698 16 6 0 -3.944494 0.834750 2.122892 17 6 0 -2.093902 2.360072 2.285297 18 6 0 -3.250845 1.811497 2.823845 19 1 0 -4.030024 -0.351333 0.339045 20 1 0 -0.732587 2.367050 0.637046 21 1 0 -4.847757 0.407462 2.540601 22 1 0 -1.549200 3.120942 2.830235 23 1 0 -3.610732 2.146277 3.788841 24 1 0 3.268351 0.279951 -2.707828 25 1 0 3.793869 0.713720 -1.100498 26 6 0 2.964945 -2.335657 -2.409435 27 6 0 3.904800 -1.437115 -1.593097 28 1 0 1.828507 -0.736685 4.441185 29 1 0 3.355981 0.786316 0.766708 30 1 0 -0.209733 -1.587685 0.781049 31 1 0 3.141013 -3.393221 -2.212380 32 1 0 3.161084 -2.167632 -3.470621 33 1 0 3.946403 -1.779011 -0.554050 34 1 0 1.042553 -2.631443 -1.386485 35 1 0 0.875613 -1.906562 -2.962568 36 1 0 3.508903 0.581054 3.184751 37 1 0 -0.029245 -1.826185 3.215436 38 1 0 4.921191 -1.472331 -1.987988 39 8 0 -1.242731 1.685980 -2.225512 40 1 0 -1.905955 2.371441 -2.333011 41 8 0 -2.889993 -0.472006 -1.989151 42 1 0 -2.664915 -1.076630 -2.699586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839908 0.000000 3 C 2.835315 1.394752 0.000000 4 C 2.812591 1.396945 2.393945 0.000000 5 C 4.131442 2.422496 1.388251 2.768124 0.000000 6 C 4.114038 2.422001 2.766480 1.386863 2.394688 7 C 4.644410 2.805065 2.405481 2.406267 1.386118 8 O 1.791842 2.615172 3.927073 2.757734 4.961854 9 Si 3.170655 3.814310 4.993063 3.777889 5.903556 10 H 1.404334 2.760064 3.478561 3.766653 4.788332 11 C 1.854006 3.083694 4.143500 3.602045 5.300686 12 C 1.892847 2.840429 3.032774 4.122335 4.366961 13 C 4.265380 4.117857 5.071625 3.726056 5.600847 14 C 5.413452 5.117359 6.101857 4.395572 6.436250 15 C 4.440905 3.984324 4.583629 3.805942 4.976430 16 C 6.456725 5.850955 6.631919 5.032286 6.703832 17 C 5.662778 4.887093 5.263616 4.524131 5.313013 18 C 6.563595 5.752405 6.263081 5.089676 6.192605 19 H 5.699291 5.598188 6.724057 4.808069 7.130044 20 H 3.921369 3.592590 4.025764 3.802881 4.585828 21 H 7.379119 6.752415 7.559967 5.809290 7.551603 22 H 6.105954 5.208409 5.303560 5.006468 5.217428 23 H 7.544004 6.598555 6.975852 5.896357 6.727902 24 H 2.403042 3.762936 4.045150 5.007878 5.403538 25 H 2.563072 3.004107 2.710330 4.387020 3.968260 26 C 2.798252 3.827666 4.497699 4.554752 5.629434 27 C 2.737517 3.358682 3.558901 4.391434 4.680606 28 H 5.726918 3.887623 3.387808 3.388238 2.146280 29 H 2.986078 2.156046 1.079025 3.383127 2.123306 30 H 2.924383 2.145679 3.375669 1.080153 3.848099 31 H 3.663734 4.388461 5.046950 4.884412 6.009277 32 H 3.373927 4.699114 5.342540 5.507112 6.552576 33 H 2.996386 2.979062 3.020507 3.867168 3.925610 34 H 2.376929 3.020960 4.198154 3.109848 5.152479 35 H 2.417034 3.909932 5.047409 4.342263 6.240967 36 H 4.975001 3.396819 2.139809 3.850523 1.082473 37 H 4.950181 3.396846 3.848921 2.138336 3.379029 38 H 3.746898 4.361112 4.345877 5.428314 5.387330 39 O 3.472440 4.479230 5.411156 4.878604 6.476308 40 H 4.411301 5.306890 6.171192 5.639283 7.164046 41 O 4.396809 5.140281 6.430123 4.852845 7.291091 42 H 4.423075 5.392407 6.727929 5.174632 7.671910 6 7 8 9 10 6 C 0.000000 7 C 1.387222 0.000000 8 O 4.099844 5.037847 0.000000 9 Si 4.923464 5.881378 1.605228 0.000000 10 H 5.003272 5.428769 2.181195 2.900730 0.000000 11 C 4.882758 5.611069 2.493499 4.012713 2.963101 12 C 5.179504 5.285730 3.666965 4.963883 2.373469 13 C 4.428554 5.328444 2.915880 1.859296 4.053664 14 C 4.858129 5.889282 3.898334 2.857868 5.367165 15 C 4.282440 4.848246 3.587103 2.827656 4.078713 16 C 5.137647 6.018043 5.103335 4.154416 6.413253 17 C 4.594983 5.000304 4.868331 4.133545 5.377489 18 C 5.015722 5.601910 5.505075 4.661254 6.418366 19 H 5.368051 6.535615 4.013726 2.982413 5.745086 20 H 4.402129 4.763850 3.460416 2.937229 3.360612 21 H 5.808554 6.736922 5.946843 5.004426 7.407669 22 H 4.929111 5.037394 5.582812 4.972461 5.753402 23 H 5.614182 6.062709 6.553098 5.744174 7.414550 24 H 6.154429 6.326298 3.981712 5.119831 2.421722 25 H 5.255747 5.092962 4.312460 5.465900 2.749771 26 C 5.666751 6.137854 3.946845 5.469965 3.831978 27 C 5.333402 5.462075 4.352079 5.857061 3.672689 28 H 2.147506 1.082559 6.061396 6.820831 6.489143 29 H 3.845112 3.370012 4.391073 5.443814 3.379750 30 H 2.137530 3.381076 2.265649 3.216720 3.867793 31 H 5.863003 6.371142 4.613316 6.167813 4.823945 32 H 6.679951 7.143358 4.470709 5.859872 4.100552 33 H 4.599710 4.631473 4.509175 6.052135 4.117704 34 H 4.304307 5.199955 2.520345 4.042684 3.630107 35 H 5.680826 6.512322 2.532327 3.787325 3.126922 36 H 3.379629 2.146116 5.947948 6.854167 5.514250 37 H 1.082487 2.146421 4.629151 5.294082 5.846391 38 H 6.285156 6.274193 5.395303 6.866556 4.507387 39 O 6.044015 6.757923 2.596199 1.647907 2.528079 40 H 6.718252 7.413689 3.480993 2.253365 3.397852 41 O 5.950100 7.090701 2.670095 1.641340 4.289500 42 H 6.355122 7.517221 2.815992 2.245947 4.421917 11 12 13 14 15 11 C 0.000000 12 C 2.610641 0.000000 13 C 5.382145 6.024137 0.000000 14 C 6.277763 7.236344 1.396560 0.000000 15 C 5.902595 5.953449 1.398359 2.396932 0.000000 16 C 7.439304 8.201117 2.424482 1.389165 2.770783 17 C 7.123349 7.090338 2.426808 2.774910 1.387330 18 C 7.811687 8.137833 2.802374 2.405139 2.402310 19 H 6.265413 7.580186 2.146072 1.083630 3.380892 20 H 5.577941 5.219323 2.153508 3.385087 1.085702 21 H 8.217756 9.158206 3.403078 2.146634 3.853804 22 H 7.700342 7.319988 3.405289 3.857764 2.145553 23 H 8.810532 9.055815 3.885339 3.387313 3.384313 24 H 2.897166 1.097910 6.394675 7.647591 6.394997 25 H 3.635154 1.088145 6.283750 7.547745 5.966232 26 C 1.528955 2.415337 6.797306 7.741780 7.164665 27 C 2.486528 1.516543 6.937786 8.006378 7.002202 28 H 6.646847 6.310347 6.082716 6.492706 5.535505 29 H 4.356572 2.574589 5.696925 6.849154 5.130666 30 H 3.369717 4.522802 3.330715 3.833654 3.805895 31 H 2.174827 3.381380 7.424240 8.239980 7.861396 32 H 2.156257 2.779003 7.360080 8.350240 7.761093 33 H 2.873684 2.153913 6.891523 7.875724 6.892380 34 H 1.090759 3.417050 5.201413 5.904405 5.823780 35 H 1.088615 3.294883 5.401504 6.256393 6.092513 36 H 6.175260 4.896137 6.504210 7.361264 5.733595 37 H 5.526316 6.151862 4.615186 4.726570 4.625549 38 H 3.433794 2.193563 7.978904 9.077129 7.988149 39 O 4.567077 4.875604 2.866345 4.039950 3.305975 40 H 5.518723 5.761839 3.044224 4.085842 3.419936 41 O 4.652763 6.187332 2.773837 3.063144 4.069499 42 H 4.319754 6.114759 3.655685 3.964477 4.913016 16 17 18 19 20 16 C 0.000000 17 C 2.403679 0.000000 18 C 1.387991 1.389059 0.000000 19 H 2.143879 3.858521 3.385142 0.000000 20 H 3.856427 2.137746 3.381177 4.283866 0.000000 21 H 1.083024 3.385497 2.145151 2.468057 4.939447 22 H 3.385918 1.082858 2.147157 4.941378 2.458717 23 H 2.146366 2.146422 1.082965 4.279598 4.273906 24 H 8.698781 7.616559 8.685906 7.933993 5.617088 25 H 8.383743 6.988557 8.138401 8.026203 5.122632 26 C 8.850639 8.347593 9.122617 7.773112 6.713288 27 C 8.976712 8.089808 9.014772 8.238540 6.399263 28 H 6.416496 5.442706 5.908370 7.162293 5.537494 29 H 7.425531 5.872312 6.995210 7.485334 4.385422 30 H 4.649426 4.625758 4.997580 4.039623 3.991747 31 H 9.320661 8.985200 9.659632 8.196745 7.503648 32 H 9.528426 9.013632 9.826830 8.338137 7.252375 33 H 8.732927 7.853610 8.723663 8.152256 6.364077 34 H 7.014332 6.945110 7.476621 5.823006 5.677211 35 H 7.523970 7.386628 8.020860 6.114300 5.814404 36 H 7.532929 5.946877 6.880293 8.111894 5.260306 37 H 4.858332 4.759487 4.874912 5.143447 4.972525 38 H 10.041032 9.064205 10.035908 9.316436 7.320988 39 O 5.189675 4.639643 5.435465 4.300767 2.986359 40 H 5.135380 4.622144 5.358679 4.366355 3.193439 41 O 4.441675 5.188962 5.339432 2.595136 4.428493 42 H 5.342938 6.081614 6.260422 3.409231 5.169713 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472208 2.473623 0.000000 24 H 9.666100 7.870844 9.644256 0.000000 25 H 9.382382 7.056470 8.988102 1.745805 0.000000 26 C 9.647065 8.809433 10.086917 2.649999 3.420399 27 C 9.853790 8.371850 9.914090 2.143830 2.209310 28 H 7.035182 5.374509 6.190504 7.363090 6.056119 29 H 8.401878 5.811147 7.714783 3.512333 1.919238 30 H 5.346765 5.307023 5.878441 5.268529 4.986533 31 H 10.042732 9.479472 10.596544 3.708622 4.304587 32 H 10.339605 9.479271 10.824375 2.565934 3.784189 33 H 9.575739 8.103368 9.559230 3.055788 2.556478 34 H 7.704070 7.588665 8.441781 3.895682 4.340696 35 H 8.270220 8.044382 9.062799 3.251296 4.341590 36 H 8.383247 5.671077 7.314646 5.905169 4.296763 37 H 5.353749 5.189672 5.379246 7.098944 6.300365 38 H 10.930421 9.283286 10.920613 2.514069 2.614826 39 O 6.111191 5.264372 6.480104 4.749675 5.251503 40 H 6.021919 5.229545 6.358777 5.593592 6.062600 41 O 5.012480 6.159017 6.384361 6.245570 6.846142 42 H 5.867443 7.031597 7.306257 6.086380 6.890452 26 27 28 29 30 26 C 0.000000 27 C 1.535290 0.000000 28 H 7.125952 6.419825 0.000000 29 H 4.470739 3.288392 4.260809 0.000000 30 H 4.562591 4.752750 4.274952 4.283737 0.000000 31 H 1.090079 2.189346 7.283528 5.137091 4.842322 32 H 1.092162 2.147525 8.149849 5.169017 5.456688 33 H 2.171536 1.094643 5.524880 2.945149 4.369504 34 H 2.197614 3.108306 6.178152 4.655025 2.712168 35 H 2.203494 3.357352 7.555937 5.226023 3.910797 36 H 6.332299 5.201690 2.477658 2.431554 4.930463 37 H 6.392489 6.224956 2.478046 4.927595 2.452691 38 H 2.179415 1.090977 7.172178 3.890979 5.831575 39 O 5.823395 6.053986 7.729596 5.559760 4.563264 40 H 6.774089 6.986948 8.336449 6.309426 5.315000 41 O 6.158744 6.874410 7.980195 6.941925 4.012798 42 H 5.776215 6.671988 8.443756 7.192841 4.289979 31 32 33 34 35 31 H 0.000000 32 H 1.756599 0.000000 33 H 2.450384 3.045346 0.000000 34 H 2.380324 3.007809 3.138778 0.000000 35 H 2.811579 2.355770 3.904738 1.742803 0.000000 36 H 6.712617 7.209038 4.442967 6.107308 7.135264 37 H 6.478219 7.416073 5.478780 4.793210 6.244435 38 H 2.628537 2.404084 1.760808 4.092576 4.183906 39 O 6.709372 5.982826 6.459649 4.956474 4.235209 40 H 7.662752 6.897262 7.391959 5.883746 5.141476 41 O 6.704951 6.456426 7.106623 4.526732 4.145513 42 H 6.269989 5.977211 6.986143 4.229303 3.645996 36 37 38 39 40 36 H 0.000000 37 H 4.279513 0.000000 38 H 5.741793 7.190804 0.000000 39 O 7.284905 6.588760 6.930028 0.000000 40 H 7.935482 7.206065 7.842420 0.959833 0.000000 41 O 8.296028 6.091421 7.874976 2.725113 3.028492 42 H 8.688462 6.518901 7.629676 3.143146 3.549590 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3815630 0.2147249 0.1592842 Leave Link 202 at Mon Mar 5 09:51:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.4552013474 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032690037 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.4519323437 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-09 GePol: Maximum weight of points = 0.20626 GePol: Number of points with low weight = 193 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 390.363 Ang**2 GePol: Cavity volume = 490.255 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152891536 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.4366431901 Hartrees. Leave Link 301 at Mon Mar 5 09:51:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44859 LenP2D= 96951. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.52D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 09:51:43 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 09:51:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000032 0.000034 Rot= 1.000000 -0.000003 -0.000007 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46412738490 Leave Link 401 at Mon Mar 5 09:51:51 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2146 1599. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-13 for 1678 1612. E= -1479.00623178669 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00623178669 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.65D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1479.00627976441 Delta-E= -0.000047977714 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00627976441 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.19D-04 DE=-4.80D-05 OVMax= 4.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00628290548 Delta-E= -0.000003141078 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00628290548 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.717D-01 0.951D+00 Coeff: -0.230D-01 0.717D-01 0.951D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=4.30D-05 DE=-3.14D-06 OVMax= 1.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 1.00D+00 1.12D+00 1.01D+00 E= -1479.00628303735 Delta-E= -0.000000131865 Rises=F Damp=F DIIS: error= 9.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00628303735 IErMin= 4 ErrMin= 9.82D-06 ErrMax= 9.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 9.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.111D+00 0.527D+00 0.582D+00 Coeff: 0.210D-02-0.111D+00 0.527D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=2.12D-05 DE=-1.32D-07 OVMax= 7.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.66D-01 E= -1479.00628312261 Delta-E= -0.000000085265 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00628312261 IErMin= 5 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 8.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.549D-01 0.126D+00 0.237D+00 0.689D+00 Coeff: 0.308D-02-0.549D-01 0.126D+00 0.237D+00 0.689D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=4.02D-06 DE=-8.53D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.04D-01 7.92D-01 E= -1479.00628312674 Delta-E= -0.000000004124 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00628312674 IErMin= 6 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.123D-01 0.321D-02 0.440D-01 0.276D+00 0.688D+00 Coeff: 0.106D-02-0.123D-01 0.321D-02 0.440D-01 0.276D+00 0.688D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=1.66D-06 DE=-4.12D-09 OVMax= 5.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.10D-01 8.37D-01 CP: 9.30D-01 E= -1479.00628312694 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00628312694 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.320D-02-0.167D-01-0.163D-01 0.125D-01 0.256D+00 Coeff-Com: 0.761D+00 Coeff: -0.209D-04 0.320D-02-0.167D-01-0.163D-01 0.125D-01 0.256D+00 Coeff: 0.761D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.69D-07 DE=-2.02D-10 OVMax= 2.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.22D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.14D-01 8.51D-01 CP: 1.01D+00 8.99D-01 E= -1479.00628312701 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00628312701 IErMin= 8 ErrMin= 5.81D-08 ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-04 0.245D-02-0.870D-02-0.110D-01-0.109D-01 0.825D-01 Coeff-Com: 0.370D+00 0.575D+00 Coeff: -0.800D-04 0.245D-02-0.870D-02-0.110D-01-0.109D-01 0.825D-01 Coeff: 0.370D+00 0.575D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.76D-07 DE=-7.41D-11 OVMax= 7.20D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00628313 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734792571D+03 PE=-7.588417391415D+03 EE= 2.581239672526D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 10:08:02 2018, MaxMem= 3087007744 cpu: 11583.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 10:08:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51716459D+02 Leave Link 801 at Mon Mar 5 10:08:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 10:08:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 10:08:03 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 10:08:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 10:08:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44859 LenP2D= 96951. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 355 Leave Link 701 at Mon Mar 5 10:08:26 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 10:08:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 10:13:12 2018, MaxMem= 3087007744 cpu: 3435.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.83255299D-01-1.58406447D-01 1.61648360D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000040046 -0.000064433 -0.000144079 2 6 -0.000039200 0.000040868 -0.000042257 3 6 -0.000270886 0.000343875 -0.000018123 4 6 0.000120830 -0.000219034 -0.000126010 5 6 -0.000313289 0.000363848 0.000014121 6 6 0.000091665 -0.000204255 -0.000100398 7 6 -0.000130435 0.000083084 -0.000072156 8 8 0.000005963 -0.000006234 -0.000077532 9 14 0.000044727 0.000049540 0.000031934 10 1 0.000004263 -0.000005050 -0.000010806 11 6 -0.000004814 -0.000039204 -0.000021201 12 6 0.000048452 -0.000086966 0.000038411 13 6 0.000056468 -0.000014122 0.000042069 14 6 0.000038030 0.000011719 0.000028099 15 6 0.000092719 -0.000059877 0.000068470 16 6 0.000053492 -0.000004060 0.000040059 17 6 0.000109095 -0.000077015 0.000080987 18 6 0.000088655 -0.000049276 0.000065691 19 1 0.000001197 0.000004203 0.000000870 20 1 0.000008586 -0.000006647 0.000006433 21 1 0.000003334 0.000001589 0.000002315 22 1 0.000011029 -0.000009568 0.000008182 23 1 0.000008374 -0.000005188 0.000006182 24 1 0.000012188 -0.000006668 0.000005557 25 1 0.000004609 -0.000013519 0.000008971 26 6 -0.000008252 -0.000072991 0.000012176 27 6 -0.000020248 -0.000118704 0.000071148 28 1 -0.000013748 0.000007556 -0.000004713 29 1 -0.000050128 0.000041423 0.000008565 30 1 0.000035528 -0.000030453 -0.000008669 31 1 -0.000003912 -0.000006532 -0.000001017 32 1 0.000002634 -0.000004224 0.000002511 33 1 -0.000009021 -0.000009456 0.000004538 34 1 -0.000001722 -0.000000982 -0.000001284 35 1 0.000000290 -0.000003938 -0.000002309 36 1 -0.000056451 0.000042008 -0.000002113 37 1 0.000028689 -0.000028505 -0.000016400 38 1 -0.000001172 -0.000013565 0.000012124 39 8 0.000029892 0.000064606 0.000068603 40 1 0.000003403 0.000004922 0.000008270 41 8 -0.000017434 0.000092515 0.000013958 42 1 -0.000003447 0.000008711 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363848 RMS 0.000078405 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 10:13:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 300 Point Number: 258 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441397 -0.291891 -1.255297 2 6 1.562899 -0.395905 0.577646 3 6 2.604018 0.208766 1.281762 4 6 0.616709 -1.125851 1.301081 5 6 2.696314 0.092923 2.662090 6 6 0.716400 -1.254003 2.678407 7 6 1.755456 -0.643159 3.365150 8 8 -0.334500 -0.527345 -1.217269 9 14 -1.657410 0.376608 -1.314917 10 1 1.142349 0.975873 -1.780174 11 6 1.521779 -1.946731 -2.087390 12 6 3.274977 -0.059347 -1.663683 13 6 -2.321533 0.947316 0.325271 14 6 -3.481668 0.407457 0.884752 15 6 -1.637671 1.930088 1.047698 16 6 -3.944494 0.834750 2.122892 17 6 -2.093902 2.360072 2.285297 18 6 -3.250845 1.811497 2.823845 19 1 -4.030024 -0.351333 0.339045 20 1 -0.732587 2.367050 0.637046 21 1 -4.847757 0.407462 2.540601 22 1 -1.549200 3.120942 2.830235 23 1 -3.610732 2.146277 3.788841 24 1 3.268351 0.279951 -2.707828 25 1 3.793869 0.713720 -1.100498 26 6 2.964945 -2.335657 -2.409435 27 6 3.904800 -1.437115 -1.593097 28 1 1.828507 -0.736685 4.441185 29 1 3.355981 0.786316 0.766708 30 1 -0.209733 -1.587685 0.781049 31 1 3.141013 -3.393221 -2.212380 32 1 3.161084 -2.167632 -3.470621 33 1 3.946403 -1.779011 -0.554050 34 1 1.042553 -2.631443 -1.386485 35 1 0.875613 -1.906562 -2.962568 36 1 3.508903 0.581054 3.184751 37 1 -0.029245 -1.826185 3.215436 38 1 4.921191 -1.472331 -1.987988 39 8 -1.242731 1.685980 -2.225512 40 1 -1.905955 2.371441 -2.333011 41 8 -2.889993 -0.472006 -1.989151 42 1 -2.664915 -1.076630 -2.699586 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.65409 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. Point Number259 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 10:13:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441676 -0.292342 -1.256296 2 6 0 1.562082 -0.395202 0.576645 3 6 0 2.599270 0.215007 1.281698 4 6 0 0.618793 -1.129880 1.299005 5 6 0 2.690774 0.099530 2.662124 6 6 0 0.717846 -1.257747 2.676384 7 6 0 1.753169 -0.641674 3.364138 8 8 0 -0.334412 -0.527429 -1.218303 9 14 0 -1.657067 0.376986 -1.314669 10 1 0 1.143193 0.974940 -1.782578 11 6 0 1.521689 -1.947422 -2.087784 12 6 0 3.275849 -0.060926 -1.662948 13 6 0 -2.320518 0.947050 0.326019 14 6 0 -3.480987 0.407665 0.885260 15 6 0 -1.636010 1.929025 1.048922 16 6 0 -3.943533 0.834664 2.123605 17 6 0 -2.091944 2.358694 2.286741 18 6 0 -3.249245 1.810617 2.825029 19 1 0 -4.029831 -0.350510 0.339192 20 1 0 -0.730699 2.365664 0.638434 21 1 0 -4.847073 0.407760 2.541110 22 1 0 -1.546748 3.118952 2.832040 23 1 0 -3.608914 2.145169 3.790186 24 1 0 3.270974 0.278759 -2.706963 25 1 0 3.794871 0.711189 -1.098603 26 6 0 2.964784 -2.336956 -2.409242 27 6 0 3.904429 -1.439256 -1.591834 28 1 0 1.825700 -0.734984 4.440225 29 1 0 3.348426 0.796879 0.767364 30 1 0 -0.204968 -1.595474 0.778001 31 1 0 3.140176 -3.394712 -2.212606 32 1 0 3.161649 -2.168481 -3.470226 33 1 0 3.944512 -1.781232 -0.552743 34 1 0 1.042133 -2.631726 -1.386701 35 1 0 0.875663 -1.907390 -2.963068 36 1 0 3.500124 0.592023 3.185721 37 1 0 -0.025363 -1.833750 3.212698 38 1 0 4.921272 -1.475243 -1.985492 39 8 0 -1.242321 1.686836 -2.224595 40 1 0 -1.905339 2.372624 -2.331270 41 8 0 -2.890232 -0.470765 -1.988958 42 1 0 -2.665626 -1.074885 -2.699970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839769 0.000000 3 C 2.835286 1.394710 0.000000 4 C 2.812147 1.396907 2.394016 0.000000 5 C 4.131323 2.422381 1.388267 2.768148 0.000000 6 C 4.113625 2.421905 2.766571 1.386843 2.394755 7 C 4.644080 2.804886 2.405483 2.406227 1.386113 8 O 1.791981 2.614577 3.925266 2.758331 4.960095 9 Si 3.170743 3.812645 4.988363 3.779084 5.898778 10 H 1.404303 2.760197 3.476701 3.768477 4.787142 11 C 1.853932 3.083861 4.146166 3.599158 5.302679 12 C 1.892910 2.839808 3.033948 4.120167 4.367414 13 C 4.265433 4.115706 5.064931 3.728255 5.593632 14 C 5.413768 5.115896 6.096213 4.398117 6.429839 15 C 4.440794 3.981567 4.574893 3.808357 4.966944 16 C 6.457116 5.849569 6.625787 5.035297 6.696600 17 C 5.662824 4.884699 5.254807 4.527015 5.302747 18 C 6.563871 5.750630 6.255636 5.092838 6.183703 19 H 5.699680 5.597131 6.719607 4.810236 7.124962 20 H 3.920996 3.589296 4.015944 3.804775 4.575714 21 H 7.379620 6.751381 7.554555 5.812302 7.545117 22 H 6.105907 5.205854 5.293952 5.009225 5.205994 23 H 7.544329 6.596934 6.968471 5.899613 6.718871 24 H 2.403523 3.762528 4.045327 5.006607 5.403319 25 H 2.563097 3.002649 2.709519 4.384693 3.966891 26 C 2.798141 3.827989 4.502128 4.551022 5.632966 27 C 2.737362 3.358413 3.563315 4.387262 4.683693 28 H 5.726584 3.887441 3.387800 3.388189 2.146255 29 H 2.986185 2.156028 1.079050 3.383184 2.123421 30 H 2.923689 2.145615 3.375693 1.080188 3.848153 31 H 3.663896 4.389460 5.053001 4.880394 6.014540 32 H 3.373380 4.698967 5.345846 5.503670 6.555251 33 H 2.995992 2.978685 3.026519 3.861817 3.929948 34 H 2.376837 3.021111 4.201062 3.106087 5.154683 35 H 2.416986 3.909917 5.049103 4.340020 6.242207 36 H 4.975021 3.396749 2.139856 3.850547 1.082474 37 H 4.949753 3.396789 3.849008 2.138361 3.379068 38 H 3.746808 4.360640 4.350077 5.423884 5.390303 39 O 3.472547 4.477332 5.405385 4.879896 6.470610 40 H 4.411362 5.304699 6.164442 5.640715 7.157178 41 O 4.397050 5.139175 6.426671 4.853698 7.287347 42 H 4.423404 5.391817 6.725819 5.175156 7.669572 6 7 8 9 10 6 C 0.000000 7 C 1.387244 0.000000 8 O 4.099903 5.036846 0.000000 9 Si 4.923522 5.878658 1.605200 0.000000 10 H 5.004814 5.429015 2.181475 2.901369 0.000000 11 C 4.880483 5.610883 2.493489 4.013112 2.962534 12 C 5.177409 5.284639 3.667331 4.964546 2.373931 13 C 4.429108 5.324391 2.916100 1.859301 4.055152 14 C 4.859211 5.885775 3.898759 2.857852 5.368632 15 C 4.283082 4.843063 3.587288 2.827691 4.080643 16 C 5.139280 6.014226 5.103862 4.154411 6.415039 17 C 4.596237 4.994787 4.868672 4.133575 5.379614 18 C 5.017447 5.597189 5.505566 4.661270 6.420430 19 H 5.368984 6.532853 4.014127 2.982368 5.746208 20 H 4.402344 4.758482 3.460420 2.937280 3.362572 21 H 5.810382 6.733639 5.947426 5.004410 7.409403 22 H 4.930326 5.031391 5.583112 4.972500 5.755630 23 H 5.616159 6.058048 6.553633 5.744191 7.416715 24 H 6.153027 6.325283 3.983071 5.121886 2.422108 25 H 5.253125 5.090662 4.312711 5.466443 2.751142 26 C 5.663657 6.137907 3.946824 5.470382 3.831391 27 C 5.329629 5.461292 4.351865 5.857114 3.672758 28 H 2.147500 1.082557 6.060372 6.817987 6.489448 29 H 3.845231 3.370091 4.388617 5.437474 3.375939 30 H 2.137640 3.381145 2.267754 3.221561 3.870547 31 H 5.859738 6.372054 4.613319 6.168106 4.823559 32 H 6.677007 7.143073 4.470643 5.860533 4.099197 33 H 4.594852 4.630608 4.508234 6.051125 4.117810 34 H 4.301353 5.199649 2.520179 4.042674 3.629734 35 H 5.678941 6.511958 2.532346 3.788180 3.126173 36 H 3.379667 2.146088 5.945778 6.848093 5.512327 37 H 1.082483 2.146428 4.629877 5.295929 5.848679 38 H 6.280858 6.272977 5.395289 6.866971 4.507599 39 O 6.044205 6.754913 2.596129 1.647933 2.528409 40 H 6.718429 7.410017 3.480921 2.253372 3.398254 41 O 5.950040 7.088443 2.670081 1.641354 4.289659 42 H 6.355038 7.515773 2.815956 2.245926 4.421594 11 12 13 14 15 11 C 0.000000 12 C 2.610829 0.000000 13 C 5.382097 6.024228 0.000000 14 C 6.277913 7.236558 1.396558 0.000000 15 C 5.902274 5.953193 1.398361 2.396927 0.000000 16 C 7.439385 8.201191 2.424484 1.389164 2.770781 17 C 7.123023 7.089979 2.426812 2.774906 1.387331 18 C 7.811556 8.137657 2.802380 2.405137 2.402312 19 H 6.265757 7.580592 2.146063 1.083628 3.380884 20 H 5.577475 5.218920 2.153507 3.385080 1.085699 21 H 8.217948 9.158364 3.403078 2.146632 3.853803 22 H 7.699879 7.319425 3.405293 3.857760 2.145555 23 H 8.810387 9.055577 3.885345 3.387311 3.384316 24 H 2.898149 1.097897 6.396122 7.649161 6.395979 25 H 3.635113 1.088132 6.283563 7.547579 5.965690 26 C 1.528920 2.415373 6.797115 7.741748 7.164133 27 C 2.486292 1.516563 6.937044 8.005716 7.001098 28 H 6.646603 6.309200 6.078409 6.488787 5.530038 29 H 4.361196 2.578277 5.688080 6.841511 5.119144 30 H 3.364214 4.519862 3.338303 3.841403 3.813578 31 H 2.174794 3.381517 7.423927 8.239821 7.860769 32 H 2.156266 2.778684 7.360175 8.350534 7.760786 33 H 2.872984 2.153861 6.889582 7.873827 6.890106 34 H 1.090762 3.416842 5.200814 5.904094 5.822814 35 H 1.088612 3.295548 5.401990 6.256957 6.092836 36 H 6.178418 4.897575 6.494907 7.352689 5.721308 37 H 5.522807 6.149213 4.618820 4.730988 4.629750 38 H 3.433741 2.193569 7.978352 9.076592 7.987156 39 O 4.567964 4.876882 2.866256 4.039691 3.305988 40 H 5.519656 5.763118 3.043981 4.085314 3.419797 41 O 4.653528 6.188279 2.773787 3.062966 4.069494 42 H 4.320845 6.115935 3.655672 3.964423 4.913022 16 17 18 19 20 16 C 0.000000 17 C 2.403676 0.000000 18 C 1.387989 1.389060 0.000000 19 H 2.143879 3.858515 3.385140 0.000000 20 H 3.856422 2.137745 3.381176 4.283856 0.000000 21 H 1.083025 3.385496 2.145151 2.468056 4.939443 22 H 3.385916 1.082858 2.147158 4.941373 2.458717 23 H 2.146365 2.146424 1.082965 4.279596 4.273907 24 H 8.700145 7.617356 8.686932 7.935792 5.617851 25 H 8.383362 6.987805 8.137764 8.026233 5.122047 26 C 8.850465 8.346969 9.122178 7.773320 6.712642 27 C 8.975840 8.088527 9.013624 8.238125 6.398119 28 H 6.412065 5.436569 5.902882 7.159158 5.531981 29 H 7.417107 5.860495 6.985049 7.479205 4.372295 30 H 4.657584 4.633834 5.005937 4.046241 3.998310 31 H 9.320369 8.984480 9.659085 8.196819 7.502935 32 H 9.528560 9.013226 9.826649 8.338709 7.251892 33 H 8.730807 7.851143 8.721288 8.150623 6.361858 34 H 7.013913 6.944128 7.475896 5.823013 5.676091 35 H 7.524477 7.386925 8.021254 6.114954 5.814655 36 H 7.522965 5.933003 6.867974 8.105019 5.247318 37 H 4.864012 4.764949 4.881098 5.147116 4.975883 38 H 10.040175 9.062905 10.034707 9.316191 7.319995 39 O 5.189372 4.639548 5.435234 4.300464 2.986553 40 H 5.134731 4.621801 5.358111 4.365809 3.193583 41 O 4.441482 5.188902 5.339295 2.594885 4.428555 42 H 5.342875 6.081601 6.260380 3.409146 5.169746 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472209 2.473626 0.000000 24 H 9.667554 7.871322 9.645169 0.000000 25 H 9.382045 7.055507 8.987357 1.745934 0.000000 26 C 9.646998 8.808627 10.086420 2.650350 3.420235 27 C 9.852993 8.370380 9.912849 2.143911 2.209003 28 H 7.031245 5.367727 6.184890 7.361983 6.053732 29 H 8.394271 5.798072 7.704538 3.513602 1.920544 30 H 5.354497 5.314628 5.886639 5.266868 4.984079 31 H 10.042547 9.478583 10.595943 3.708893 4.304422 32 H 10.339865 9.478635 10.824125 2.565834 3.783922 33 H 9.573691 8.100771 9.556772 3.055794 2.555879 34 H 7.703825 7.587515 8.441038 3.896376 4.340005 35 H 8.270768 8.044593 9.063173 3.253053 4.342230 36 H 8.374078 5.655209 7.301785 5.905453 4.296104 37 H 5.359504 5.195072 5.385826 7.097247 6.297477 38 H 10.929610 9.281731 10.919245 2.514066 2.614543 39 O 6.110827 5.264332 6.479847 4.752388 5.252908 40 H 6.021177 5.229280 6.358154 5.596394 6.064011 41 O 5.012240 6.158981 6.384208 6.248021 6.846922 42 H 5.867356 7.031594 7.306208 6.088976 6.891478 26 27 28 29 30 26 C 0.000000 27 C 1.535237 0.000000 28 H 7.125940 6.418944 0.000000 29 H 4.478720 3.297766 4.260893 0.000000 30 H 4.555836 4.746332 4.275037 4.283699 0.000000 31 H 1.090080 2.189349 7.284377 5.147138 4.834354 32 H 1.092166 2.147521 8.149534 5.175463 5.450677 33 H 2.171470 1.094653 5.523923 2.957136 4.361601 34 H 2.197513 3.107539 6.177756 4.659862 2.704628 35 H 2.203561 3.357508 7.555518 5.229126 3.906489 36 H 6.337911 5.207168 2.477584 2.431755 4.930514 37 H 6.387519 6.219519 2.478012 4.927709 2.452913 38 H 2.179439 1.090977 7.170800 3.900590 5.824919 39 O 5.824494 6.054905 7.726434 5.551468 4.567848 40 H 6.775273 6.987889 8.332528 6.299726 5.320209 41 O 6.159588 6.874816 7.977732 6.937224 4.016425 42 H 5.777445 6.672807 8.442152 7.189905 4.292102 31 32 33 34 35 31 H 0.000000 32 H 1.756619 0.000000 33 H 2.450596 3.045413 0.000000 34 H 2.380346 3.007993 3.137296 0.000000 35 H 2.811288 2.356080 3.904282 1.742788 0.000000 36 H 6.720532 7.213639 4.450385 6.110754 7.137400 37 H 6.472338 7.411516 5.471856 4.788610 6.241583 38 H 2.628354 2.404430 1.760812 4.091908 4.184419 39 O 6.710331 5.984148 6.459552 4.956891 4.236703 40 H 7.663776 6.898784 7.391781 5.884158 5.143117 41 O 6.705617 6.457682 7.105895 4.527246 4.146654 42 H 6.271081 5.978829 6.985946 4.230356 3.647330 36 37 38 39 40 36 H 0.000000 37 H 4.279505 0.000000 38 H 5.747581 7.184629 0.000000 39 O 7.277426 6.590877 6.931507 0.000000 40 H 7.926334 7.208569 7.843995 0.959832 0.000000 41 O 8.291168 6.092817 7.875822 2.725138 3.028540 42 H 8.685415 6.519702 7.630976 3.143069 3.549549 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3816233 0.2147769 0.1593530 Leave Link 202 at Mon Mar 5 10:13:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.5641990451 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032700225 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.5609290225 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20623 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.60% GePol: Cavity surface area = 390.392 Ang**2 GePol: Cavity volume = 490.273 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152879025 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.5456411201 Hartrees. Leave Link 301 at Mon Mar 5 10:13:14 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44866 LenP2D= 96970. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.53D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 10:13:17 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 10:13:17 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000031 0.000034 Rot= 1.000000 -0.000005 -0.000005 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46419216003 Leave Link 401 at Mon Mar 5 10:13:25 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2108 1653. Iteration 1 A^-1*A deviation from unit magnitude is 1.60D-14 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-14 for 1234 1159. E= -1479.00626258160 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00626258160 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.71D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1479.00631056324 Delta-E= -0.000047981636 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00631056324 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.19D-04 DE=-4.80D-05 OVMax= 4.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.09D+00 E= -1479.00631370366 Delta-E= -0.000003140421 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00631370366 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.759D-01 0.947D+00 Coeff: -0.234D-01 0.759D-01 0.947D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=4.35D-05 DE=-3.14D-06 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.72D-07 CP: 1.00D+00 1.12D+00 1.00D+00 E= -1479.00631383508 Delta-E= -0.000000131420 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00631383508 IErMin= 4 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 9.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.111D+00 0.527D+00 0.582D+00 Coeff: 0.207D-02-0.111D+00 0.527D+00 0.582D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=2.18D-05 DE=-1.31D-07 OVMax= 8.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.65D-01 E= -1479.00631392224 Delta-E= -0.000000087158 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00631392224 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 8.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.551D-01 0.126D+00 0.236D+00 0.690D+00 Coeff: 0.309D-02-0.551D-01 0.126D+00 0.236D+00 0.690D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=4.03D-06 DE=-8.72D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.43D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.03D-01 7.93D-01 E= -1479.00631392627 Delta-E= -0.000000004037 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00631392627 IErMin= 6 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.124D-01 0.334D-02 0.438D-01 0.277D+00 0.687D+00 Coeff: 0.107D-02-0.124D-01 0.334D-02 0.438D-01 0.277D+00 0.687D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.69D-06 DE=-4.04D-09 OVMax= 5.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.09D-01 8.38D-01 CP: 9.31D-01 E= -1479.00631392678 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00631392678 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.318D-02-0.166D-01-0.162D-01 0.124D-01 0.255D+00 Coeff-Com: 0.763D+00 Coeff: -0.199D-04 0.318D-02-0.166D-01-0.162D-01 0.124D-01 0.255D+00 Coeff: 0.763D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.71D-07 DE=-5.03D-10 OVMax= 2.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.24D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.14D-01 8.52D-01 CP: 1.01D+00 9.00D-01 E= -1479.00631392668 Delta-E= 0.000000000101 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00631392678 IErMin= 8 ErrMin= 5.88D-08 ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-04 0.245D-02-0.868D-02-0.110D-01-0.111D-01 0.820D-01 Coeff-Com: 0.372D+00 0.575D+00 Coeff: -0.802D-04 0.245D-02-0.868D-02-0.110D-01-0.111D-01 0.820D-01 Coeff: 0.372D+00 0.575D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=1.74D-07 DE= 1.01D-10 OVMax= 7.29D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00631393 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473734918163D+03 PE=-7.588637132879D+03 EE= 2.581350259669D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 10:29:30 2018, MaxMem= 3087007744 cpu: 11517.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 10:29:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51520250D+02 Leave Link 801 at Mon Mar 5 10:29:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 10:29:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 10:29:31 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 10:29:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 10:29:31 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44866 LenP2D= 96970. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 10:29:53 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 10:29:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 10:34:41 2018, MaxMem= 3087007744 cpu: 3443.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.83943402D-01-1.58746906D-01 1.61802218D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000042121 -0.000064305 -0.000143541 2 6 -0.000039932 0.000041299 -0.000042499 3 6 -0.000275552 0.000346995 -0.000017396 4 6 0.000122316 -0.000219999 -0.000126199 5 6 -0.000318193 0.000365638 0.000014506 6 6 0.000092242 -0.000205088 -0.000100935 7 6 -0.000132426 0.000083786 -0.000071495 8 8 0.000006461 -0.000006012 -0.000077809 9 14 0.000045595 0.000049514 0.000031543 10 1 0.000004384 -0.000005073 -0.000010822 11 6 -0.000004741 -0.000038306 -0.000022613 12 6 0.000050272 -0.000088122 0.000040909 13 6 0.000056650 -0.000013935 0.000041811 14 6 0.000038461 0.000011645 0.000028127 15 6 0.000093267 -0.000060242 0.000068347 16 6 0.000054442 -0.000004687 0.000040401 17 6 0.000110090 -0.000077805 0.000081215 18 6 0.000089873 -0.000050221 0.000066209 19 1 0.000001208 0.000004202 0.000000864 20 1 0.000008600 -0.000006649 0.000006391 21 1 0.000003428 0.000001526 0.000002366 22 1 0.000011117 -0.000009635 0.000008196 23 1 0.000008511 -0.000005293 0.000006236 24 1 0.000012518 -0.000006557 0.000005979 25 1 0.000004748 -0.000014119 0.000009656 26 6 -0.000008607 -0.000072417 0.000009649 27 6 -0.000020456 -0.000120836 0.000070852 28 1 -0.000013868 0.000007553 -0.000004697 29 1 -0.000051367 0.000042022 0.000008676 30 1 0.000036074 -0.000030561 -0.000008448 31 1 -0.000004010 -0.000006475 -0.000001460 32 1 0.000002617 -0.000003968 0.000002349 33 1 -0.000009124 -0.000009853 0.000004426 34 1 -0.000001734 -0.000001037 -0.000001467 35 1 0.000000238 -0.000003764 -0.000002395 36 1 -0.000056539 0.000042062 -0.000002008 37 1 0.000028818 -0.000028634 -0.000016391 38 1 -0.000001176 -0.000013767 0.000012153 39 8 0.000030769 0.000064590 0.000068538 40 1 0.000003443 0.000004940 0.000008261 41 8 -0.000017097 0.000092831 0.000013717 42 1 -0.000003442 0.000008756 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365638 RMS 0.000079090 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 10:34:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 300 Point Number: 259 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441676 -0.292342 -1.256296 2 6 1.562082 -0.395202 0.576645 3 6 2.599270 0.215007 1.281698 4 6 0.618793 -1.129880 1.299005 5 6 2.690774 0.099530 2.662124 6 6 0.717846 -1.257747 2.676384 7 6 1.753169 -0.641674 3.364138 8 8 -0.334412 -0.527429 -1.218303 9 14 -1.657067 0.376986 -1.314669 10 1 1.143193 0.974940 -1.782578 11 6 1.521689 -1.947422 -2.087784 12 6 3.275849 -0.060926 -1.662948 13 6 -2.320518 0.947050 0.326019 14 6 -3.480987 0.407665 0.885260 15 6 -1.636010 1.929025 1.048922 16 6 -3.943533 0.834664 2.123605 17 6 -2.091944 2.358694 2.286741 18 6 -3.249245 1.810617 2.825029 19 1 -4.029831 -0.350510 0.339192 20 1 -0.730699 2.365664 0.638434 21 1 -4.847073 0.407760 2.541110 22 1 -1.546748 3.118952 2.832040 23 1 -3.608914 2.145169 3.790186 24 1 3.270974 0.278759 -2.706963 25 1 3.794871 0.711189 -1.098603 26 6 2.964784 -2.336956 -2.409242 27 6 3.904429 -1.439256 -1.591834 28 1 1.825700 -0.734984 4.440225 29 1 3.348426 0.796879 0.767364 30 1 -0.204968 -1.595474 0.778001 31 1 3.140176 -3.394712 -2.212606 32 1 3.161649 -2.168481 -3.470226 33 1 3.944512 -1.781232 -0.552743 34 1 1.042133 -2.631726 -1.386701 35 1 0.875663 -1.907390 -2.963068 36 1 3.500124 0.592023 3.185721 37 1 -0.025363 -1.833750 3.212698 38 1 4.921272 -1.475243 -1.985492 39 8 -1.242321 1.686836 -2.224595 40 1 -1.905339 2.372624 -2.331270 41 8 -2.890232 -0.470765 -1.988958 42 1 -2.665626 -1.074885 -2.699970 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.76560 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. Point Number260 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 10:34:41 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.441966 -0.292788 -1.257282 2 6 0 1.561256 -0.394496 0.575657 3 6 0 2.594475 0.221246 1.281648 4 6 0 0.620893 -1.133888 1.296947 5 6 0 2.685200 0.106106 2.662169 6 6 0 0.719300 -1.261467 2.674379 7 6 0 1.750874 -0.640200 3.363140 8 8 0 -0.334317 -0.527508 -1.219329 9 14 0 -1.656719 0.377361 -1.314428 10 1 0 1.144058 0.974011 -1.784965 11 6 0 1.521599 -1.948091 -2.088200 12 6 0 3.276745 -0.062514 -1.662170 13 6 0 -2.319510 0.946790 0.326755 14 6 0 -3.480306 0.407871 0.885762 15 6 0 -1.634358 1.927968 1.050131 16 6 0 -3.942565 0.834569 2.124318 17 6 0 -2.089989 2.357317 2.288175 18 6 0 -3.247641 1.809730 2.826209 19 1 0 -4.029635 -0.349692 0.339336 20 1 0 -0.728824 2.364290 0.639803 21 1 0 -4.846376 0.408042 2.541623 22 1 0 -1.544302 3.116966 2.833832 23 1 0 -3.607086 2.144048 3.791531 24 1 0 3.273649 0.277618 -2.706033 25 1 0 3.795919 0.708586 -1.096602 26 6 0 2.964616 -2.338233 -2.409100 27 6 0 3.904056 -1.441420 -1.590590 28 1 0 1.822890 -0.733304 4.439277 29 1 0 3.340755 0.807488 0.768043 30 1 0 -0.200155 -1.603254 0.774975 31 1 0 3.139322 -3.396190 -2.212930 32 1 0 3.162200 -2.169265 -3.469876 33 1 0 3.942612 -1.783515 -0.551470 34 1 0 1.041721 -2.632000 -1.386950 35 1 0 0.875699 -1.908172 -2.963580 36 1 0 3.491297 0.602930 3.186695 37 1 0 -0.021457 -1.841273 3.209977 38 1 0 4.921350 -1.478175 -1.983011 39 8 0 -1.241904 1.687683 -2.223688 40 1 0 -1.904716 2.373795 -2.329547 41 8 0 -2.890463 -0.469534 -1.988769 42 1 0 -2.666327 -1.073152 -2.700356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839630 0.000000 3 C 2.835255 1.394669 0.000000 4 C 2.811706 1.396869 2.394086 0.000000 5 C 4.131203 2.422268 1.388282 2.768172 0.000000 6 C 4.113215 2.421810 2.766662 1.386824 2.394821 7 C 4.643750 2.804708 2.405486 2.406188 1.386109 8 O 1.792126 2.613975 3.923434 2.758943 4.958323 9 Si 3.170839 3.810977 4.983636 3.780300 5.893993 10 H 1.404272 2.760327 3.474835 3.770295 4.785956 11 C 1.853859 3.084050 4.148851 3.596306 5.304687 12 C 1.892980 2.839187 3.035140 4.117980 4.367867 13 C 4.265493 4.113557 5.058210 3.730478 5.586415 14 C 5.414086 5.114422 6.090527 4.400674 6.423406 15 C 4.440685 3.978809 4.566128 3.810780 4.957461 16 C 6.457502 5.848162 6.619603 5.038305 6.689335 17 C 5.662864 4.882293 5.245960 4.529893 5.292471 18 C 6.564138 5.748834 6.248141 5.095988 6.174775 19 H 5.700074 5.596063 6.715114 4.812421 7.119853 20 H 3.920628 3.586012 4.006110 3.806682 4.565623 21 H 7.380114 6.750321 7.549085 5.815307 7.538589 22 H 6.105852 5.203289 5.284311 5.011971 5.194557 23 H 7.544641 6.595287 6.961037 5.902849 6.709808 24 H 2.404019 3.762116 4.045498 5.005328 5.403080 25 H 2.563135 3.001159 2.708697 4.382303 3.965481 26 C 2.798033 3.828355 4.506612 4.547335 5.636544 27 C 2.737213 3.358182 3.567802 4.383104 4.686833 28 H 5.726250 3.887262 3.387792 3.388142 2.146230 29 H 2.986293 2.156013 1.079075 3.383242 2.123535 30 H 2.923003 2.145552 3.375718 1.080222 3.848205 31 H 3.664066 4.390521 5.059128 4.876446 6.019875 32 H 3.372825 4.698847 5.349190 5.500259 6.557958 33 H 2.995607 2.978362 3.032632 3.856484 3.934364 34 H 2.376746 3.021285 4.203983 3.102375 5.156899 35 H 2.416935 3.909910 5.050799 4.337802 6.243449 36 H 4.975037 3.396680 2.139901 3.850572 1.082476 37 H 4.949325 3.396732 3.849096 2.138386 3.379108 38 H 3.746723 4.360203 4.354351 5.419463 5.393330 39 O 3.472659 4.475434 5.399594 4.881203 6.464915 40 H 4.411429 5.302510 6.157671 5.642163 7.150312 41 O 4.397301 5.138065 6.423188 4.854577 7.283584 42 H 4.423743 5.391224 6.723679 5.175706 7.667213 6 7 8 9 10 6 C 0.000000 7 C 1.387267 0.000000 8 O 4.099971 5.035845 0.000000 9 Si 4.923596 5.875947 1.605172 0.000000 10 H 5.006349 5.429262 2.181765 2.902026 0.000000 11 C 4.878247 5.610727 2.493475 4.013497 2.961953 12 C 5.175294 5.283535 3.667710 4.965228 2.374408 13 C 4.429685 5.320357 2.916319 1.859307 4.056650 14 C 4.860302 5.882270 3.899178 2.857838 5.370107 15 C 4.283735 4.837902 3.587467 2.827724 4.082573 16 C 5.140907 6.010397 5.104379 4.154408 6.416828 17 C 4.597484 4.989277 4.869001 4.133605 5.381735 18 C 5.019156 5.592459 5.506044 4.661286 6.422490 19 H 5.369930 6.530089 4.014527 2.982326 5.747342 20 H 4.402576 4.753149 3.460419 2.937328 3.364531 21 H 5.812197 6.730334 5.947998 5.004396 7.411139 22 H 4.931531 5.025400 5.583401 4.972538 5.757849 23 H 5.618112 6.053370 6.554154 5.744208 7.418872 24 H 6.151611 6.324246 3.984462 5.123968 2.422496 25 H 5.250428 5.088294 4.312985 5.467031 2.752573 26 C 5.660620 6.138016 3.946801 5.470786 3.830788 27 C 5.325881 5.460548 4.351653 5.857171 3.672830 28 H 2.147495 1.082556 6.059350 6.815158 6.489756 29 H 3.845350 3.370171 4.386116 5.431063 3.372100 30 H 2.137744 3.381211 2.269906 3.226456 3.873306 31 H 5.856563 6.373055 4.613323 6.168387 4.823162 32 H 6.674109 7.142828 4.470567 5.861165 4.097805 33 H 4.590029 4.629800 4.507295 6.050124 4.117932 34 H 4.298454 5.199377 2.520013 4.042659 3.629354 35 H 5.677082 6.511610 2.532348 3.788998 3.125400 36 H 3.379706 2.146061 5.943590 6.842007 5.510412 37 H 1.082479 2.146437 4.630617 5.297798 5.850958 38 H 6.276581 6.271798 5.395277 6.867387 4.507812 39 O 6.044408 6.751918 2.596058 1.647960 2.528758 40 H 6.718621 7.406362 3.480847 2.253380 3.398675 41 O 5.950000 7.086188 2.670071 1.641368 4.289839 42 H 6.354975 7.514326 2.815926 2.245905 4.421295 11 12 13 14 15 11 C 0.000000 12 C 2.611023 0.000000 13 C 5.382050 6.024333 0.000000 14 C 6.278062 7.236779 1.396556 0.000000 15 C 5.901951 5.952943 1.398363 2.396922 0.000000 16 C 7.439462 8.201261 2.424486 1.389163 2.770780 17 C 7.122693 7.089615 2.426816 2.774902 1.387333 18 C 7.811421 8.137473 2.802386 2.405135 2.402315 19 H 6.266100 7.581008 2.146054 1.083626 3.380875 20 H 5.577009 5.218529 2.153506 3.385073 1.085696 21 H 8.218134 9.158514 3.403078 2.146630 3.853801 22 H 7.699412 7.318854 3.405297 3.857756 2.145557 23 H 8.810235 9.055324 3.885351 3.387310 3.384319 24 H 2.899169 1.097884 6.397580 7.650744 6.396949 25 H 3.635070 1.088119 6.283404 7.547427 5.965171 26 C 1.528884 2.415415 6.796930 7.741720 7.163610 27 C 2.486048 1.516583 6.936320 8.005062 7.000016 28 H 6.646386 6.308035 6.074129 6.484878 5.524604 29 H 4.365853 2.582041 5.679150 6.833771 5.107524 30 H 3.358738 4.516900 3.345936 3.849194 3.821280 31 H 2.174759 3.381659 7.423633 8.239676 7.860169 32 H 2.156275 2.778367 7.360255 8.350815 7.760461 33 H 2.872269 2.153805 6.887671 7.871945 6.887875 34 H 1.090765 3.416627 5.200230 5.903793 5.821862 35 H 1.088609 3.296232 5.402450 6.257497 6.093130 36 H 6.181581 4.899014 6.485598 7.344086 5.709026 37 H 5.519340 6.146539 4.622480 4.735427 4.633958 38 H 3.433685 2.193572 7.977815 9.076060 7.986180 39 O 4.568824 4.878184 2.866168 4.039437 3.306002 40 H 5.520560 5.764420 3.043738 4.084796 3.419661 41 O 4.654278 6.189247 2.773736 3.062791 4.069488 42 H 4.321918 6.117134 3.655659 3.964371 4.913027 16 17 18 19 20 16 C 0.000000 17 C 2.403674 0.000000 18 C 1.387988 1.389061 0.000000 19 H 2.143879 3.858509 3.385138 0.000000 20 H 3.856418 2.137743 3.381175 4.283845 0.000000 21 H 1.083025 3.385495 2.145151 2.468055 4.939439 22 H 3.385914 1.082859 2.147158 4.941367 2.458717 23 H 2.146364 2.146426 1.082965 4.279595 4.273907 24 H 8.701508 7.618128 8.687940 7.937616 5.618595 25 H 8.382979 6.987055 8.137119 8.026280 5.121500 26 C 8.850294 8.346353 9.121743 7.773528 6.712006 27 C 8.974973 8.087261 9.012484 8.237714 6.397004 28 H 6.407631 5.430452 5.897398 7.156027 5.526512 29 H 7.408574 5.848568 6.974776 7.472985 4.359077 30 H 4.665763 4.641914 5.014299 4.052914 4.004892 31 H 9.320095 8.983790 9.658562 8.196899 7.502251 32 H 9.528679 9.012801 9.826452 8.339271 7.251390 33 H 8.728701 7.848715 8.718937 8.148994 6.359695 34 H 7.013502 6.943157 7.475179 5.823027 5.674986 35 H 7.524958 7.387193 8.021620 6.115587 5.814877 36 H 7.512963 5.919119 6.855626 8.098109 5.234355 37 H 4.869690 4.770399 4.887266 5.150815 4.979249 38 H 10.039319 9.061617 10.033511 9.315948 7.319027 39 O 5.189078 4.639457 5.435011 4.300166 2.986743 40 H 5.134098 4.621467 5.357560 4.365272 3.193721 41 O 4.441294 5.188843 5.339161 2.594638 4.428615 42 H 5.342814 6.081588 6.260340 3.409065 5.169776 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472211 2.473628 0.000000 24 H 9.669008 7.871763 9.646057 0.000000 25 H 9.381699 7.054542 8.986595 1.746071 0.000000 26 C 9.646930 8.807830 10.085927 2.650726 3.420062 27 C 9.852195 8.368930 9.911612 2.143996 2.208674 28 H 7.027295 5.360972 6.179270 7.360851 6.051269 29 H 8.386552 5.784890 7.694177 3.514892 1.921941 30 H 5.362250 5.322227 5.894833 5.265207 4.981567 31 H 10.042376 9.477729 10.595367 3.709186 4.304241 32 H 10.340113 9.477982 10.823860 2.565758 3.783656 33 H 9.571648 8.098222 9.554336 3.055801 2.555240 34 H 7.703585 7.586378 8.440302 3.897097 4.339289 35 H 8.271290 8.044775 9.063518 3.254870 4.342892 36 H 8.364861 5.639339 7.288890 5.905712 4.295415 37 H 5.365255 5.200450 5.392377 7.095534 6.294503 38 H 10.928796 9.280191 10.917877 2.514058 2.614237 39 O 6.110474 5.264296 6.479600 4.755119 5.254390 40 H 6.020452 5.229024 6.357550 5.599211 6.065502 41 O 5.012004 6.158946 6.384060 6.250518 6.847746 42 H 5.867272 7.031590 7.306161 6.091628 6.892550 26 27 28 29 30 26 C 0.000000 27 C 1.535181 0.000000 28 H 7.125981 6.418098 0.000000 29 H 4.486789 3.307271 4.260976 0.000000 30 H 4.549099 4.739898 4.275118 4.283663 0.000000 31 H 1.090081 2.189350 7.285315 5.157294 4.826417 32 H 1.092171 2.147516 8.149261 5.181978 5.444682 33 H 2.171400 1.094663 5.523017 2.969282 4.353673 34 H 2.197411 3.106753 6.177394 4.664722 2.697127 35 H 2.203627 3.357664 7.555116 5.232238 3.902208 36 H 6.343560 5.212694 2.477512 2.431951 4.930564 37 H 6.382603 6.214095 2.477981 4.927824 2.453125 38 H 2.179463 1.090977 7.169454 3.910349 5.818242 39 O 5.825563 6.055824 7.723293 5.543100 4.572470 40 H 6.776424 6.988831 8.328632 6.289941 5.325458 41 O 6.160410 6.875216 7.975278 6.932451 4.020119 42 H 5.778648 6.673615 8.440553 7.186907 4.294291 31 32 33 34 35 31 H 0.000000 32 H 1.756639 0.000000 33 H 2.450806 3.045479 0.000000 34 H 2.380370 3.008179 3.135781 0.000000 35 H 2.810990 2.356395 3.903815 1.742772 0.000000 36 H 6.728506 7.218262 4.457878 6.114198 7.139528 37 H 6.466546 7.407003 5.464948 4.784071 6.238763 38 H 2.628168 2.404783 1.760816 4.091225 4.184938 39 O 6.711260 5.985413 6.459468 4.957291 4.238142 40 H 7.664766 6.900245 7.391619 5.884553 5.144701 41 O 6.706256 6.458908 7.105159 4.527750 4.147759 42 H 6.272133 5.980415 6.985728 4.231390 3.648629 36 37 38 39 40 36 H 0.000000 37 H 4.279499 0.000000 38 H 5.753426 7.178461 0.000000 39 O 7.269947 6.593007 6.932984 0.000000 40 H 7.917187 7.211089 7.845568 0.959832 0.000000 41 O 8.286282 6.094246 7.876662 2.725163 3.028588 42 H 8.682336 6.520536 7.632265 3.142992 3.549506 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3816830 0.2148289 0.1594216 Leave Link 202 at Mon Mar 5 10:34:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.6723664480 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032710332 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.6690954148 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20621 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 390.423 Ang**2 GePol: Cavity volume = 490.293 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152866454 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.6538087694 Hartrees. Leave Link 301 at Mon Mar 5 10:34:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44867 LenP2D= 96975. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.55D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 10:34:45 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 10:34:45 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000031 0.000034 Rot= 1.000000 -0.000006 -0.000004 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46425776703 Leave Link 401 at Mon Mar 5 10:34:54 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2197 62. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-14 for 1209 1187. E= -1479.00629365045 DIIS: error= 3.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00629365045 IErMin= 1 ErrMin= 3.07D-04 ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.77D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00634169919 Delta-E= -0.000048048746 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00634169919 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.20D-04 DE=-4.80D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.09D+00 E= -1479.00634484281 Delta-E= -0.000003143614 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00634484281 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.799D-01 0.944D+00 Coeff: -0.238D-01 0.799D-01 0.944D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=9.43D-07 MaxDP=4.40D-05 DE=-3.14D-06 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 1.00D+00 1.12D+00 1.00D+00 E= -1479.00634497461 Delta-E= -0.000000131799 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00634497461 IErMin= 4 ErrMin= 9.87D-06 ErrMax= 9.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.111D+00 0.527D+00 0.582D+00 Coeff: 0.204D-02-0.111D+00 0.527D+00 0.582D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=2.25D-05 DE=-1.32D-07 OVMax= 8.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.64D-01 E= -1479.00634506326 Delta-E= -0.000000088657 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00634506326 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 8.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.552D-01 0.126D+00 0.236D+00 0.691D+00 Coeff: 0.309D-02-0.552D-01 0.126D+00 0.236D+00 0.691D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.04D-06 DE=-8.87D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.47D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.03D-01 7.95D-01 E= -1479.00634506741 Delta-E= -0.000000004141 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00634506741 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.125D-01 0.345D-02 0.435D-01 0.277D+00 0.687D+00 Coeff: 0.108D-02-0.125D-01 0.345D-02 0.435D-01 0.277D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=1.72D-06 DE=-4.14D-09 OVMax= 4.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.08D-01 8.40D-01 CP: 9.32D-01 E= -1479.00634506774 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00634506774 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.317D-02-0.165D-01-0.162D-01 0.122D-01 0.253D+00 Coeff-Com: 0.764D+00 Coeff: -0.191D-04 0.317D-02-0.165D-01-0.162D-01 0.122D-01 0.253D+00 Coeff: 0.764D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.70D-07 DE=-3.30D-10 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.13D-01 8.53D-01 CP: 1.01D+00 9.01D-01 E= -1479.00634506773 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00634506774 IErMin= 8 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 3.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.245D-02-0.866D-02-0.110D-01-0.112D-01 0.815D-01 Coeff-Com: 0.373D+00 0.574D+00 Coeff: -0.803D-04 0.245D-02-0.866D-02-0.110D-01-0.112D-01 0.815D-01 Coeff: 0.373D+00 0.574D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.72D-07 DE= 4.09D-12 OVMax= 7.37D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00634507 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473735031664D+03 PE=-7.588855219598D+03 EE= 2.581460034097D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 10:51:02 2018, MaxMem= 3087007744 cpu: 11565.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 10:51:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51238485D+02 Leave Link 801 at Mon Mar 5 10:51:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 10:51:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 10:51:04 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 10:51:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 10:51:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44867 LenP2D= 96975. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 10:51:26 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 10:51:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 10:56:13 2018, MaxMem= 3087007744 cpu: 3437.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.84652253D-01-1.59102116D-01 1.61951030D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000044410 -0.000064396 -0.000142897 2 6 -0.000040970 0.000042187 -0.000042750 3 6 -0.000280933 0.000351641 -0.000016536 4 6 0.000124627 -0.000222087 -0.000126460 5 6 -0.000323917 0.000368859 0.000015073 6 6 0.000094101 -0.000206735 -0.000101509 7 6 -0.000134800 0.000084462 -0.000070946 8 8 0.000007094 -0.000005615 -0.000078042 9 14 0.000046670 0.000049653 0.000031118 10 1 0.000004541 -0.000005127 -0.000010859 11 6 -0.000004860 -0.000037447 -0.000024068 12 6 0.000052442 -0.000089664 0.000044104 13 6 0.000056967 -0.000013856 0.000041552 14 6 0.000038882 0.000011662 0.000028064 15 6 0.000093821 -0.000060525 0.000068214 16 6 0.000055366 -0.000005271 0.000040663 17 6 0.000111076 -0.000078592 0.000081427 18 6 0.000091131 -0.000051161 0.000066665 19 1 0.000001210 0.000004203 0.000000840 20 1 0.000008633 -0.000006643 0.000006355 21 1 0.000003506 0.000001460 0.000002411 22 1 0.000011215 -0.000009696 0.000008216 23 1 0.000008639 -0.000005395 0.000006294 24 1 0.000012911 -0.000006443 0.000006481 25 1 0.000004906 -0.000014758 0.000010357 26 6 -0.000009224 -0.000072051 0.000006742 27 6 -0.000020780 -0.000123749 0.000070554 28 1 -0.000013981 0.000007537 -0.000004667 29 1 -0.000052896 0.000042558 0.000008749 30 1 0.000036651 -0.000030738 -0.000008287 31 1 -0.000004151 -0.000006429 -0.000001981 32 1 0.000002575 -0.000003692 0.000002162 33 1 -0.000009254 -0.000010376 0.000004287 34 1 -0.000001759 -0.000001100 -0.000001650 35 1 0.000000151 -0.000003582 -0.000002476 36 1 -0.000056991 0.000042483 -0.000001793 37 1 0.000029074 -0.000029010 -0.000016389 38 1 -0.000001192 -0.000014042 0.000012197 39 8 0.000031658 0.000064623 0.000068345 40 1 0.000003471 0.000004977 0.000008230 41 8 -0.000016613 0.000093129 0.000013459 42 1 -0.000003405 0.000008746 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368859 RMS 0.000080034 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 10:56:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 300 Point Number: 260 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.441966 -0.292788 -1.257282 2 6 1.561256 -0.394496 0.575657 3 6 2.594475 0.221246 1.281648 4 6 0.620893 -1.133888 1.296947 5 6 2.685200 0.106106 2.662169 6 6 0.719300 -1.261467 2.674379 7 6 1.750874 -0.640200 3.363140 8 8 -0.334317 -0.527508 -1.219329 9 14 -1.656719 0.377361 -1.314428 10 1 1.144058 0.974011 -1.784965 11 6 1.521599 -1.948091 -2.088200 12 6 3.276745 -0.062514 -1.662170 13 6 -2.319510 0.946790 0.326755 14 6 -3.480306 0.407871 0.885762 15 6 -1.634358 1.927968 1.050131 16 6 -3.942565 0.834569 2.124318 17 6 -2.089989 2.357317 2.288175 18 6 -3.247641 1.809730 2.826209 19 1 -4.029635 -0.349692 0.339336 20 1 -0.728824 2.364290 0.639803 21 1 -4.846376 0.408042 2.541623 22 1 -1.544302 3.116966 2.833832 23 1 -3.607086 2.144048 3.791531 24 1 3.273649 0.277618 -2.706033 25 1 3.795919 0.708586 -1.096602 26 6 2.964616 -2.338233 -2.409100 27 6 3.904056 -1.441420 -1.590590 28 1 1.822890 -0.733304 4.439277 29 1 3.340755 0.807488 0.768043 30 1 -0.200155 -1.603254 0.774975 31 1 3.139322 -3.396190 -2.212930 32 1 3.162200 -2.169265 -3.469876 33 1 3.942612 -1.783515 -0.551470 34 1 1.041721 -2.632000 -1.386950 35 1 0.875699 -1.908172 -2.963580 36 1 3.491297 0.602930 3.186695 37 1 -0.021457 -1.841273 3.209977 38 1 4.921350 -1.478175 -1.983011 39 8 -1.241904 1.687683 -2.223688 40 1 -1.904716 2.373795 -2.329547 41 8 -2.890463 -0.469534 -1.988769 42 1 -2.666327 -1.073152 -2.700356 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.87710 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. Point Number261 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 10:56:14 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442269 -0.293230 -1.258249 2 6 0 1.560423 -0.393786 0.574686 3 6 0 2.589632 0.227484 1.281614 4 6 0 0.623015 -1.137881 1.294909 5 6 0 2.679594 0.112655 2.662226 6 6 0 0.720773 -1.265170 2.672395 7 6 0 1.748576 -0.638735 3.362159 8 8 0 -0.334215 -0.527579 -1.220341 9 14 0 -1.656369 0.377732 -1.314192 10 1 0 1.144948 0.973087 -1.787332 11 6 0 1.521506 -1.948736 -2.088639 12 6 0 3.277668 -0.064113 -1.661343 13 6 0 -2.318512 0.946536 0.327475 14 6 0 -3.479627 0.408075 0.886256 15 6 0 -1.632718 1.926921 1.051322 16 6 0 -3.941595 0.834466 2.125025 17 6 0 -2.088043 2.355945 2.289592 18 6 0 -3.246038 1.808838 2.827381 19 1 0 -4.029437 -0.348881 0.339475 20 1 0 -0.726968 2.362931 0.641149 21 1 0 -4.845669 0.408307 2.542137 22 1 0 -1.541869 3.114990 2.835605 23 1 0 -3.605256 2.142918 3.792870 24 1 0 3.276381 0.276532 -2.705028 25 1 0 3.797017 0.705903 -1.094486 26 6 0 2.964434 -2.339486 -2.409015 27 6 0 3.903682 -1.443610 -1.589367 28 1 0 1.820085 -0.731646 4.438346 29 1 0 3.332966 0.818143 0.768743 30 1 0 -0.195292 -1.611026 0.771977 31 1 0 3.138447 -3.397655 -2.213365 32 1 0 3.162730 -2.169976 -3.469577 33 1 0 3.940705 -1.785872 -0.550236 34 1 0 1.041315 -2.632267 -1.387230 35 1 0 0.875716 -1.908905 -2.964099 36 1 0 3.482420 0.613787 3.187675 37 1 0 -0.017511 -1.848770 3.207279 38 1 0 4.921424 -1.481130 -1.980553 39 8 0 -1.241481 1.688519 -2.222797 40 1 0 -1.904090 2.374951 -2.327852 41 8 0 -2.890683 -0.468315 -1.988587 42 1 0 -2.667011 -1.071438 -2.700738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839490 0.000000 3 C 2.835223 1.394631 0.000000 4 C 2.811268 1.396830 2.394156 0.000000 5 C 4.131082 2.422158 1.388297 2.768197 0.000000 6 C 4.112807 2.421715 2.766753 1.386804 2.394888 7 C 4.643422 2.804534 2.405490 2.406150 1.386106 8 O 1.792276 2.613365 3.921579 2.759573 4.956538 9 Si 3.170942 3.809311 4.978886 3.781545 5.889205 10 H 1.404239 2.760451 3.472962 3.772110 4.784773 11 C 1.853787 3.084264 4.151558 3.593490 5.306714 12 C 1.893058 2.838563 3.036349 4.115773 4.368316 13 C 4.265562 4.111413 5.051465 3.732734 5.579201 14 C 5.414406 5.112940 6.084803 4.403254 6.416957 15 C 4.440578 3.976055 4.557342 3.813224 4.947991 16 C 6.457881 5.846739 6.613373 5.041320 6.682046 17 C 5.662897 4.879880 5.237081 4.532775 5.282194 18 C 6.564395 5.747021 6.240603 5.099136 6.165827 19 H 5.700472 5.594986 6.710581 4.814632 7.114723 20 H 3.920267 3.582745 3.996269 3.808614 4.555563 21 H 7.380600 6.749239 7.543562 5.818314 7.532026 22 H 6.105790 5.200718 5.274645 5.014715 5.183128 23 H 7.544940 6.593618 6.953555 5.906074 6.700721 24 H 2.404530 3.761697 4.045658 5.004040 5.402816 25 H 2.563186 2.999634 2.707862 4.379845 3.964021 26 C 2.797930 3.828769 4.511159 4.543694 5.640179 27 C 2.737073 3.357994 3.572368 4.378961 4.690032 28 H 5.725918 3.887086 3.387785 3.388096 2.146207 29 H 2.986399 2.156000 1.079101 3.383299 2.123649 30 H 2.922329 2.145491 3.375744 1.080254 3.848257 31 H 3.664249 4.391653 5.065344 4.872573 6.025297 32 H 3.372260 4.698756 5.352576 5.496882 6.560704 33 H 2.995237 2.978103 3.038861 3.851171 3.938872 34 H 2.376656 3.021488 4.206922 3.098715 5.159133 35 H 2.416881 3.909912 5.052499 4.335607 6.244695 36 H 4.975052 3.396614 2.139946 3.850598 1.082479 37 H 4.948899 3.396675 3.849184 2.138409 3.379149 38 H 3.746645 4.359804 4.358709 5.415053 5.396420 39 O 3.472779 4.473541 5.393788 4.882534 6.459228 40 H 4.411503 5.300328 6.150886 5.643638 7.143460 41 O 4.397559 5.136951 6.419673 4.855485 7.279806 42 H 4.424089 5.390623 6.721505 5.176281 7.664832 6 7 8 9 10 6 C 0.000000 7 C 1.387291 0.000000 8 O 4.100053 5.034847 0.000000 9 Si 4.923698 5.873255 1.605144 0.000000 10 H 5.007882 5.429512 2.182064 2.902703 0.000000 11 C 4.876051 5.610603 2.493457 4.013864 2.961356 12 C 5.173155 5.282413 3.668103 4.965930 2.374900 13 C 4.430299 5.316353 2.916537 1.859312 4.058161 14 C 4.861419 5.878777 3.899592 2.857825 5.371593 15 C 4.284419 4.832775 3.587637 2.827756 4.084506 16 C 5.142544 6.006569 5.104883 4.154405 6.418620 17 C 4.598745 4.983789 4.869318 4.133634 5.383850 18 C 5.020870 5.587734 5.506507 4.661303 6.424548 19 H 5.370902 6.527332 4.014925 2.982286 5.748492 20 H 4.402844 4.747865 3.460412 2.937373 3.366490 21 H 5.814015 6.727021 5.948558 5.004383 7.412879 22 H 4.932746 5.019436 5.583676 4.972575 5.760059 23 H 5.620058 6.048687 6.554658 5.744225 7.421024 24 H 6.150175 6.323185 3.985886 5.126079 2.422883 25 H 5.247647 5.085848 4.313282 5.467667 2.754069 26 C 5.657641 6.138185 3.946776 5.471173 3.830165 27 C 5.322158 5.459846 4.351444 5.857233 3.672905 28 H 2.147491 1.082554 6.058332 6.812352 6.490069 29 H 3.845470 3.370252 4.383564 5.424577 3.368226 30 H 2.137844 3.381274 2.272111 3.231410 3.876074 31 H 5.853485 6.374155 4.613330 6.168656 4.822751 32 H 6.671255 7.142629 4.470476 5.861759 4.096369 33 H 4.585241 4.629059 4.506360 6.049136 4.118072 34 H 4.295609 5.199143 2.519850 4.042638 3.628967 35 H 5.675250 6.511280 2.532328 3.789769 3.124603 36 H 3.379747 2.146037 5.941383 6.835912 5.508500 37 H 1.082476 2.146448 4.631378 5.299704 5.853232 38 H 6.272322 6.270659 5.395268 6.867806 4.508025 39 O 6.044636 6.748948 2.595986 1.647986 2.529134 40 H 6.718843 7.402736 3.480771 2.253388 3.399120 41 O 5.949986 7.083943 2.670064 1.641382 4.290042 42 H 6.354933 7.512880 2.815901 2.245885 4.421021 11 12 13 14 15 11 C 0.000000 12 C 2.611224 0.000000 13 C 5.382002 6.024454 0.000000 14 C 6.278207 7.237006 1.396555 0.000000 15 C 5.901627 5.952702 1.398364 2.396917 0.000000 16 C 7.439533 8.201328 2.424489 1.389162 2.770778 17 C 7.122361 7.089247 2.426820 2.774897 1.387334 18 C 7.811280 8.137280 2.802392 2.405133 2.402318 19 H 6.266437 7.581434 2.146045 1.083625 3.380867 20 H 5.576544 5.218153 2.153504 3.385066 1.085694 21 H 8.218312 9.158659 3.403078 2.146628 3.853800 22 H 7.698945 7.318276 3.405302 3.857752 2.145559 23 H 8.810077 9.055057 3.885357 3.387309 3.384323 24 H 2.900231 1.097871 6.399047 7.652337 6.397906 25 H 3.635024 1.088106 6.283278 7.547290 5.964680 26 C 1.528846 2.415461 6.796753 7.741694 7.163098 27 C 2.485797 1.516604 6.935617 8.004418 6.998961 28 H 6.646201 6.306849 6.069889 6.480991 5.519218 29 H 4.370542 2.585875 5.670133 6.825934 5.095808 30 H 3.353292 4.513916 3.353621 3.857031 3.829008 31 H 2.174723 3.381806 7.423360 8.239547 7.859600 32 H 2.156282 2.778054 7.360317 8.351080 7.760117 33 H 2.871538 2.153748 6.885799 7.870085 6.885700 34 H 1.090767 3.416406 5.199662 5.903502 5.820927 35 H 1.088606 3.296939 5.402878 6.258006 6.093390 36 H 6.184756 4.900454 6.476287 7.335458 5.696751 37 H 5.515914 6.143833 4.626188 4.739909 4.638199 38 H 3.433625 2.193574 7.977295 9.075536 7.985227 39 O 4.569652 4.879514 2.866081 4.039189 3.306018 40 H 5.521431 5.765751 3.043497 4.084288 3.419531 41 O 4.655004 6.190236 2.773684 3.062620 4.069481 42 H 4.322961 6.118354 3.655646 3.964320 4.913031 16 17 18 19 20 16 C 0.000000 17 C 2.403671 0.000000 18 C 1.387986 1.389062 0.000000 19 H 2.143879 3.858503 3.385136 0.000000 20 H 3.856414 2.137742 3.381175 4.283834 0.000000 21 H 1.083025 3.385494 2.145151 2.468054 4.939434 22 H 3.385911 1.082860 2.147159 4.941362 2.458718 23 H 2.146363 2.146429 1.082966 4.279594 4.273908 24 H 8.702866 7.618874 8.688927 7.939465 5.619320 25 H 8.382595 6.986312 8.136469 8.026344 5.120997 26 C 8.850126 8.345748 9.121316 7.773734 6.711384 27 C 8.974113 8.086020 9.011359 8.237307 6.395926 28 H 6.403211 5.424373 5.891933 7.152912 5.521104 29 H 7.399932 5.836536 6.964392 7.466671 4.345769 30 H 4.673966 4.650002 5.022669 4.059647 4.011500 31 H 9.319843 8.983136 9.658071 8.196985 7.501602 32 H 9.528782 9.012359 9.826238 8.339816 7.250866 33 H 8.726617 7.846341 8.716622 8.147373 6.357604 34 H 7.013099 6.942202 7.474474 5.823047 5.673901 35 H 7.525407 7.387427 8.021952 6.116191 5.815066 36 H 7.502928 5.905229 6.843253 8.091166 5.221422 37 H 4.875393 4.775864 4.893445 5.154562 4.982648 38 H 10.038469 9.060348 10.032325 9.315708 7.318091 39 O 5.188794 4.639373 5.434798 4.299876 2.986928 40 H 5.133482 4.621146 5.357027 4.364744 3.193858 41 O 4.441110 5.188785 5.339031 2.594397 4.428671 42 H 5.342755 6.081575 6.260301 3.408986 5.169804 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472212 2.473630 0.000000 24 H 9.670460 7.872165 9.646916 0.000000 25 H 9.381344 7.053582 8.985817 1.746216 0.000000 26 C 9.646864 8.807049 10.085442 2.651129 3.419880 27 C 9.851399 8.367511 9.910389 2.144084 2.208323 28 H 7.023346 5.354262 6.173660 7.359688 6.048722 29 H 8.378721 5.771606 7.683703 3.516195 1.923425 30 H 5.370026 5.329826 5.903028 5.263549 4.978993 31 H 10.042223 9.476919 10.594825 3.709502 4.304044 32 H 10.340344 9.477311 10.823577 2.565707 3.783393 33 H 9.569616 8.095738 9.551936 3.055809 2.554564 34 H 7.703350 7.585257 8.439576 3.897849 4.338545 35 H 8.271780 8.044923 9.063829 3.256753 4.343579 36 H 8.355598 5.623473 7.275964 5.905942 4.294690 37 H 5.371026 5.205835 5.398926 7.093801 6.291436 38 H 10.927982 9.278677 10.916519 2.514042 2.613909 39 O 6.110132 5.264264 6.479364 4.757870 5.255957 40 H 6.019748 5.228781 6.356968 5.602044 6.067086 41 O 5.011776 6.158912 6.383917 6.253060 6.848616 42 H 5.867192 7.031587 7.306116 6.094337 6.893667 26 27 28 29 30 26 C 0.000000 27 C 1.535123 0.000000 28 H 7.126081 6.417288 0.000000 29 H 4.494951 3.316915 4.261061 0.000000 30 H 4.542382 4.733451 4.275197 4.283628 0.000000 31 H 1.090083 2.189349 7.286352 5.167568 4.818519 32 H 1.092175 2.147512 8.149032 5.188564 5.438706 33 H 2.171325 1.094673 5.522170 2.981601 4.345720 34 H 2.197306 3.105948 6.177068 4.669605 2.689666 35 H 2.203693 3.357822 7.554731 5.235358 3.897955 36 H 6.349258 5.218283 2.477443 2.432146 4.930614 37 H 6.377739 6.208681 2.477953 4.927939 2.453329 38 H 2.179487 1.090978 7.168144 3.920266 5.811546 39 O 5.826597 6.056746 7.720182 5.534657 4.577137 40 H 6.777539 6.989777 8.324774 6.280072 5.330755 41 O 6.161204 6.875607 7.972838 6.927600 4.023883 42 H 5.779812 6.674404 8.438958 7.183839 4.296546 31 32 33 34 35 31 H 0.000000 32 H 1.756660 0.000000 33 H 2.451012 3.045544 0.000000 34 H 2.380395 3.008369 3.134231 0.000000 35 H 2.810682 2.356714 3.903336 1.742754 0.000000 36 H 6.736558 7.222918 4.465464 6.117648 7.141653 37 H 6.460843 7.402534 5.458053 4.779591 6.235974 38 H 2.627979 2.405142 1.760819 4.090525 4.185464 39 O 6.712155 5.986612 6.459405 4.957673 4.239518 40 H 7.665720 6.901635 7.391481 5.884931 5.146217 41 O 6.706859 6.460092 7.104412 4.528236 4.148817 42 H 6.273130 5.981955 6.985484 4.232396 3.649880 36 37 38 39 40 36 H 0.000000 37 H 4.279497 0.000000 38 H 5.759339 7.172296 0.000000 39 O 7.262473 6.595168 6.934462 0.000000 40 H 7.908049 7.213645 7.847141 0.959831 0.000000 41 O 8.281370 6.095719 7.877492 2.725189 3.028635 42 H 8.679223 6.521408 7.633535 3.142917 3.549463 41 42 41 O 0.000000 42 H 0.959659 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3817415 0.2148809 0.1594898 Leave Link 202 at Mon Mar 5 10:56:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.7790943318 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032720343 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.7758222975 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.57D-11 GePol: Maximum weight of points = 0.20618 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 390.458 Ang**2 GePol: Cavity volume = 490.314 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152855032 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.7605367943 Hartrees. Leave Link 301 at Mon Mar 5 10:56:14 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44864 LenP2D= 96977. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.56D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 10:56:17 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 10:56:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000031 0.000034 Rot= 1.000000 -0.000007 -0.000003 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46432422245 Leave Link 401 at Mon Mar 5 10:56:26 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 1849 1308. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1165. Iteration 1 A^-1*A deviation from orthogonality is 5.65D-14 for 1210 1188. E= -1479.00632509500 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00632509500 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.82D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00637327384 Delta-E= -0.000048178832 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00637327384 IErMin= 2 ErrMin= 6.09D-05 ErrMax= 6.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.21D-04 DE=-4.82D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.09D+00 E= -1479.00637642514 Delta-E= -0.000003151307 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00637642514 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.835D-01 0.941D+00 Coeff: -0.242D-01 0.835D-01 0.941D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.50D-07 MaxDP=4.45D-05 DE=-3.15D-06 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.84D-07 CP: 1.00D+00 1.12D+00 9.99D-01 E= -1479.00637655726 Delta-E= -0.000000132112 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00637655726 IErMin= 4 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.111D+00 0.527D+00 0.583D+00 Coeff: 0.201D-02-0.111D+00 0.527D+00 0.583D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=2.31D-05 DE=-1.32D-07 OVMax= 8.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.63D-01 E= -1479.00637664765 Delta-E= -0.000000090391 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00637664765 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 8.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.554D-01 0.126D+00 0.235D+00 0.691D+00 Coeff: 0.310D-02-0.554D-01 0.126D+00 0.235D+00 0.691D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.06D-06 DE=-9.04D-08 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.52D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.02D-01 7.96D-01 E= -1479.00637665168 Delta-E= -0.000000004036 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00637665168 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.126D-01 0.355D-02 0.433D-01 0.278D+00 0.687D+00 Coeff: 0.108D-02-0.126D-01 0.355D-02 0.433D-01 0.278D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=1.74D-06 DE=-4.04D-09 OVMax= 4.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.08D-01 8.41D-01 CP: 9.32D-01 E= -1479.00637665217 Delta-E= -0.000000000490 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00637665217 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-04 0.315D-02-0.165D-01-0.162D-01 0.121D-01 0.252D+00 Coeff-Com: 0.766D+00 Coeff: -0.184D-04 0.315D-02-0.165D-01-0.162D-01 0.121D-01 0.252D+00 Coeff: 0.766D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.67D-07 DE=-4.90D-10 OVMax= 2.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.12D-01 8.54D-01 CP: 1.01D+00 9.03D-01 E= -1479.00637665217 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00637665217 IErMin= 8 ErrMin= 5.99D-08 ErrMax= 5.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-04 0.245D-02-0.863D-02-0.110D-01-0.113D-01 0.809D-01 Coeff-Com: 0.374D+00 0.574D+00 Coeff: -0.805D-04 0.245D-02-0.863D-02-0.110D-01-0.113D-01 0.809D-01 Coeff: 0.374D+00 0.574D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.70D-07 DE= 1.36D-12 OVMax= 7.43D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00637665 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473735129608D+03 PE=-7.589070428904D+03 EE= 2.581568385850D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 11:12:38 2018, MaxMem= 3087007744 cpu: 11599.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 11:12:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50848146D+02 Leave Link 801 at Mon Mar 5 11:12:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 11:12:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 11:12:39 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 11:12:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 11:12:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44864 LenP2D= 96977. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 11:13:01 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 11:13:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 11:17:48 2018, MaxMem= 3087007744 cpu: 3440.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.85378199D-01-1.59473894D-01 1.62093840D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000047152 -0.000064709 -0.000142135 2 6 -0.000042127 0.000043213 -0.000042829 3 6 -0.000287395 0.000357973 -0.000015794 4 6 0.000127775 -0.000225131 -0.000126895 5 6 -0.000330684 0.000373453 0.000016065 6 6 0.000096567 -0.000209085 -0.000101979 7 6 -0.000136943 0.000085191 -0.000070554 8 8 0.000007888 -0.000005001 -0.000078233 9 14 0.000047878 0.000049919 0.000030695 10 1 0.000004727 -0.000005187 -0.000010906 11 6 -0.000005107 -0.000036635 -0.000025653 12 6 0.000054939 -0.000091592 0.000048014 13 6 0.000057317 -0.000013996 0.000041299 14 6 0.000039317 0.000011732 0.000027939 15 6 0.000094416 -0.000060808 0.000068101 16 6 0.000056278 -0.000005814 0.000040836 17 6 0.000112103 -0.000079384 0.000081619 18 6 0.000092344 -0.000052080 0.000067064 19 1 0.000001218 0.000004209 0.000000808 20 1 0.000008676 -0.000006640 0.000006339 21 1 0.000003589 0.000001402 0.000002441 22 1 0.000011322 -0.000009756 0.000008243 23 1 0.000008767 -0.000005494 0.000006345 24 1 0.000013403 -0.000006312 0.000007051 25 1 0.000004639 -0.000015416 0.000011205 26 6 -0.000010136 -0.000071812 0.000003506 27 6 -0.000021305 -0.000127435 0.000070346 28 1 -0.000014115 0.000007550 -0.000004636 29 1 -0.000054077 0.000043049 0.000008609 30 1 0.000037307 -0.000031024 -0.000008217 31 1 -0.000004328 -0.000006400 -0.000002584 32 1 0.000002510 -0.000003385 0.000001950 33 1 -0.000009417 -0.000011010 0.000004172 34 1 -0.000001798 -0.000001224 -0.000001869 35 1 0.000000044 -0.000003385 -0.000002546 36 1 -0.000057871 0.000042992 -0.000001718 37 1 0.000029599 -0.000029381 -0.000016497 38 1 -0.000001191 -0.000014401 0.000012244 39 8 0.000032614 0.000064670 0.000068086 40 1 0.000003489 0.000005019 0.000008192 41 8 -0.000016028 0.000093411 0.000013181 42 1 -0.000003354 0.000008712 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373453 RMS 0.000081234 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 11:17:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 300 Point Number: 261 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442269 -0.293230 -1.258249 2 6 1.560423 -0.393786 0.574686 3 6 2.589632 0.227484 1.281614 4 6 0.623015 -1.137881 1.294909 5 6 2.679594 0.112655 2.662226 6 6 0.720773 -1.265170 2.672395 7 6 1.748576 -0.638735 3.362159 8 8 -0.334215 -0.527579 -1.220341 9 14 -1.656369 0.377732 -1.314192 10 1 1.144948 0.973087 -1.787332 11 6 1.521506 -1.948736 -2.088639 12 6 3.277668 -0.064113 -1.661343 13 6 -2.318512 0.946536 0.327475 14 6 -3.479627 0.408075 0.886256 15 6 -1.632718 1.926921 1.051322 16 6 -3.941595 0.834466 2.125025 17 6 -2.088043 2.355945 2.289592 18 6 -3.246038 1.808838 2.827381 19 1 -4.029437 -0.348881 0.339475 20 1 -0.726968 2.362931 0.641149 21 1 -4.845669 0.408307 2.542137 22 1 -1.541869 3.114990 2.835605 23 1 -3.605256 2.142918 3.792870 24 1 3.276381 0.276532 -2.705028 25 1 3.797017 0.705903 -1.094486 26 6 2.964434 -2.339486 -2.409015 27 6 3.903682 -1.443610 -1.589367 28 1 1.820085 -0.731646 4.438346 29 1 3.332966 0.818143 0.768743 30 1 -0.195292 -1.611026 0.771977 31 1 3.138447 -3.397655 -2.213365 32 1 3.162730 -2.169976 -3.469577 33 1 3.940705 -1.785872 -0.550236 34 1 1.041315 -2.632267 -1.387230 35 1 0.875716 -1.908905 -2.964099 36 1 3.482420 0.613787 3.187675 37 1 -0.017511 -1.848770 3.207279 38 1 4.921424 -1.481130 -1.980553 39 8 -1.241481 1.688519 -2.222797 40 1 -1.904090 2.374951 -2.327852 41 8 -2.890683 -0.468315 -1.988587 42 1 -2.667011 -1.071438 -2.700738 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 28.98861 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. Point Number262 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 11:17:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442584 -0.293668 -1.259195 2 6 0 1.559584 -0.393070 0.573735 3 6 0 2.584745 0.233724 1.281597 4 6 0 0.625162 -1.141858 1.292897 5 6 0 2.673959 0.119182 2.662296 6 6 0 0.722271 -1.268856 2.670435 7 6 0 1.746282 -0.637279 3.361198 8 8 0 -0.334104 -0.527642 -1.221339 9 14 0 -1.656015 0.378099 -1.313964 10 1 0 1.145865 0.972168 -1.789675 11 6 0 1.521408 -1.949357 -2.089100 12 6 0 3.278617 -0.065726 -1.660461 13 6 0 -2.317525 0.946289 0.328178 14 6 0 -3.478951 0.408276 0.886740 15 6 0 -1.631094 1.925885 1.052492 16 6 0 -3.940625 0.834356 2.125725 17 6 0 -2.086112 2.354581 2.290990 18 6 0 -3.244441 1.807945 2.828540 19 1 0 -4.029237 -0.348078 0.339607 20 1 0 -0.725132 2.361591 0.642469 21 1 0 -4.844957 0.408558 2.542648 22 1 0 -1.539456 3.113028 2.837353 23 1 0 -3.603429 2.141784 3.794197 24 1 0 3.279172 0.275503 -2.703942 25 1 0 3.798153 0.703138 -1.092239 26 6 0 2.964238 -2.340714 -2.408992 27 6 0 3.903304 -1.445830 -1.588166 28 1 0 1.817292 -0.730008 4.437431 29 1 0 3.325066 0.828837 0.769459 30 1 0 -0.190374 -1.618790 0.769013 31 1 0 3.137548 -3.399106 -2.213920 32 1 0 3.163234 -2.170607 -3.469332 33 1 0 3.938788 -1.788314 -0.549043 34 1 0 1.040913 -2.632530 -1.387546 35 1 0 0.875710 -1.909585 -2.964627 36 1 0 3.473494 0.624601 3.188662 37 1 0 -0.013517 -1.856244 3.204606 38 1 0 4.921492 -1.484112 -1.978116 39 8 0 -1.241054 1.689344 -2.221924 40 1 0 -1.903462 2.376089 -2.326190 41 8 0 -2.890891 -0.467113 -1.988412 42 1 0 -2.667675 -1.069748 -2.701118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839348 0.000000 3 C 2.835189 1.394595 0.000000 4 C 2.810833 1.396790 2.394227 0.000000 5 C 4.130959 2.422049 1.388312 2.768220 0.000000 6 C 4.112400 2.421621 2.766845 1.386784 2.394954 7 C 4.643095 2.804362 2.405496 2.406113 1.386103 8 O 1.792428 2.612748 3.919699 2.760224 4.954739 9 Si 3.171054 3.807648 4.974115 3.782825 5.884416 10 H 1.404206 2.760570 3.471079 3.773922 4.783587 11 C 1.853715 3.084506 4.154290 3.590713 5.308766 12 C 1.893142 2.837932 3.037570 4.113539 4.368756 13 C 4.265638 4.109277 5.044701 3.735030 5.571994 14 C 5.414727 5.111454 6.079045 4.405862 6.410497 15 C 4.440475 3.973310 4.548539 3.815696 4.938535 16 C 6.458255 5.845301 6.607100 5.044347 6.674736 17 C 5.662927 4.877464 5.228176 4.535668 5.271921 18 C 6.564645 5.745195 6.233026 5.102290 6.156867 19 H 5.700873 5.593904 6.706012 4.816875 7.109575 20 H 3.919913 3.579498 3.986426 3.810578 4.545538 21 H 7.381077 6.748138 7.537990 5.821329 7.525433 22 H 6.105723 5.198148 5.264960 5.017467 5.171713 23 H 7.545227 6.591932 6.946032 5.909297 6.691615 24 H 2.405058 3.761268 4.045799 5.002739 5.402521 25 H 2.563241 2.998055 2.706992 4.377300 3.962493 26 C 2.797831 3.829233 4.515771 4.540100 5.643874 27 C 2.736940 3.357848 3.577015 4.374830 4.693291 28 H 5.725587 3.886913 3.387781 3.388051 2.146184 29 H 2.986502 2.155989 1.079128 3.383357 2.123766 30 H 2.921665 2.145431 3.375772 1.080286 3.848308 31 H 3.664443 4.392863 5.071655 4.868780 6.030817 32 H 3.371682 4.698693 5.356004 5.493538 6.563489 33 H 2.994882 2.977910 3.045211 3.845876 3.943480 34 H 2.376571 3.021725 4.209887 3.095113 5.161393 35 H 2.416822 3.909924 5.054205 4.333438 6.245947 36 H 4.975063 3.396550 2.139991 3.850624 1.082482 37 H 4.948474 3.396617 3.849273 2.138431 3.379192 38 H 3.746572 4.359443 4.363149 5.410648 5.399573 39 O 3.472909 4.471658 5.387970 4.883895 6.453552 40 H 4.411588 5.298160 6.144091 5.645147 7.136624 41 O 4.397823 5.135835 6.416130 4.856428 7.276014 42 H 4.424441 5.390016 6.719299 5.176885 7.662429 6 7 8 9 10 6 C 0.000000 7 C 1.387315 0.000000 8 O 4.100150 5.033852 0.000000 9 Si 4.923834 5.870584 1.605115 0.000000 10 H 5.009412 5.429762 2.182371 2.903403 0.000000 11 C 4.873898 5.610514 2.493433 4.014213 2.960743 12 C 5.170985 5.281267 3.668507 4.966652 2.375405 13 C 4.430959 5.312384 2.916750 1.859319 4.059685 14 C 4.862572 5.875303 3.900000 2.857815 5.373090 15 C 4.285142 4.827692 3.587796 2.827786 4.086440 16 C 5.144202 6.002751 5.105376 4.154404 6.420415 17 C 4.600032 4.978335 4.869620 4.133662 5.385960 18 C 5.022600 5.583024 5.506954 4.661319 6.426602 19 H 5.371910 6.524589 4.015321 2.982250 5.749659 20 H 4.403154 4.742636 3.460396 2.937415 3.368449 21 H 5.815847 6.723706 5.949106 5.004371 7.414622 22 H 4.933982 5.013511 5.583935 4.972611 5.762258 23 H 5.622010 6.044013 6.555145 5.744242 7.423168 24 H 6.148717 6.322092 3.987345 5.128219 2.423267 25 H 5.244762 5.083306 4.313587 5.468342 2.755618 26 C 5.654721 6.138420 3.946747 5.471541 3.829520 27 C 5.318456 5.459185 4.351237 5.857297 3.672982 28 H 2.147488 1.082552 6.057321 6.809575 6.490383 29 H 3.845591 3.370336 4.380963 5.418024 3.364317 30 H 2.137939 3.381335 2.274370 3.236427 3.878851 31 H 5.850509 6.375363 4.613338 6.168909 4.822326 32 H 6.668448 7.142478 4.470367 5.862310 4.094883 33 H 4.580487 4.628385 4.505428 6.048162 4.118234 34 H 4.292825 5.198956 2.519693 4.042613 3.628577 35 H 5.673447 6.510969 2.532286 3.790490 3.123779 36 H 3.379789 2.146014 5.939156 6.829808 5.506588 37 H 1.082472 2.146460 4.632164 5.301656 5.855504 38 H 6.268080 6.269558 5.395261 6.868226 4.508235 39 O 6.044896 6.746006 2.595911 1.648013 2.529538 40 H 6.719104 7.399149 3.480694 2.253396 3.399593 41 O 5.950007 7.081712 2.670061 1.641396 4.290271 42 H 6.354916 7.511440 2.815880 2.245866 4.420773 11 12 13 14 15 11 C 0.000000 12 C 2.611432 0.000000 13 C 5.381952 6.024588 0.000000 14 C 6.278347 7.237239 1.396553 0.000000 15 C 5.901303 5.952469 1.398366 2.396912 0.000000 16 C 7.439598 8.201390 2.424491 1.389162 2.770776 17 C 7.122028 7.088876 2.426824 2.774892 1.387336 18 C 7.811135 8.137079 2.802398 2.405132 2.402320 19 H 6.266768 7.581868 2.146037 1.083623 3.380858 20 H 5.576081 5.217792 2.153502 3.385059 1.085691 21 H 8.218483 9.158794 3.403078 2.146626 3.853798 22 H 7.698479 7.317693 3.405306 3.857748 2.145562 23 H 8.809914 9.054775 3.885363 3.387308 3.384326 24 H 2.901338 1.097857 6.400525 7.653943 6.398849 25 H 3.634973 1.088093 6.283170 7.547155 5.964202 26 C 1.528806 2.415513 6.796580 7.741671 7.162598 27 C 2.485538 1.516624 6.934935 8.003784 6.997936 28 H 6.646049 6.305635 6.065694 6.477136 5.513888 29 H 4.375260 2.589771 5.661039 6.818011 5.084009 30 H 3.347877 4.510903 3.361359 3.864918 3.836764 31 H 2.174686 3.381958 7.423108 8.239436 7.859067 32 H 2.156289 2.777742 7.360356 8.351325 7.759751 33 H 2.870790 2.153691 6.883968 7.868248 6.883588 34 H 1.090770 3.416179 5.199111 5.903223 5.820014 35 H 1.088602 3.297669 5.403270 6.258480 6.093615 36 H 6.187946 4.901890 6.466974 7.326810 5.684487 37 H 5.512530 6.141089 4.629954 4.744447 4.642483 38 H 3.433561 2.193573 7.976792 9.075019 7.984301 39 O 4.570447 4.880874 2.865997 4.038949 3.306037 40 H 5.522267 5.767113 3.043262 4.083794 3.419409 41 O 4.655703 6.191243 2.773633 3.062452 4.069474 42 H 4.323968 6.119592 3.655632 3.964271 4.913034 16 17 18 19 20 16 C 0.000000 17 C 2.403668 0.000000 18 C 1.387984 1.389063 0.000000 19 H 2.143879 3.858497 3.385133 0.000000 20 H 3.856409 2.137741 3.381175 4.283822 0.000000 21 H 1.083025 3.385493 2.145151 2.468053 4.939430 22 H 3.385909 1.082860 2.147159 4.941356 2.458719 23 H 2.146363 2.146431 1.082966 4.279593 4.273909 24 H 8.704221 7.619592 8.689894 7.941340 5.620024 25 H 8.382195 6.985562 8.135800 8.026411 5.120526 26 C 8.849963 8.345158 9.120899 7.773936 6.710777 27 C 8.973263 8.084806 9.010250 8.236903 6.394889 28 H 6.398815 5.418345 5.886500 7.149821 5.515764 29 H 7.391194 5.824414 6.953912 7.460273 4.332386 30 H 4.682197 4.658102 5.031052 4.066444 4.018135 31 H 9.319616 8.982525 9.657617 8.197078 7.500992 32 H 9.528866 9.011897 9.826005 8.340340 7.250318 33 H 8.724559 7.844029 8.714351 8.145760 6.355593 34 H 7.012709 6.941268 7.473785 5.823075 5.672840 35 H 7.525820 7.387626 8.022247 6.116762 5.815219 36 H 7.492863 5.891338 6.830860 8.084194 5.208522 37 H 4.881136 4.781359 4.899651 5.158371 4.986088 38 H 10.037625 9.059103 10.031154 9.315469 7.317189 39 O 5.188520 4.639295 5.434594 4.299592 2.987111 40 H 5.132886 4.620841 5.356515 4.364227 3.193995 41 O 4.440932 5.188729 5.338905 2.594161 4.428725 42 H 5.342698 6.081562 6.260263 3.408910 5.169829 21 22 23 24 25 21 H 0.000000 22 H 4.281045 0.000000 23 H 2.472214 2.473631 0.000000 24 H 9.671912 7.872526 9.647746 0.000000 25 H 9.380966 7.052612 8.985009 1.746367 0.000000 26 C 9.646800 8.806287 10.084968 2.651560 3.419691 27 C 9.850606 8.366125 9.909180 2.144175 2.207955 28 H 7.019409 5.347610 6.168076 7.358488 6.046071 29 H 8.370789 5.758237 7.673130 3.517499 1.924976 30 H 5.377830 5.337429 5.911227 5.261892 4.976340 31 H 10.042093 9.476160 10.594324 3.709843 4.303833 32 H 10.340557 9.476622 10.823276 2.565681 3.783134 33 H 9.567600 8.093330 9.549578 3.055818 2.553855 34 H 7.703123 7.584162 8.438866 3.898635 4.337771 35 H 8.272236 8.045038 9.064104 3.258711 4.344287 36 H 8.346295 5.607616 7.263013 5.906134 4.293913 37 H 5.376832 5.211240 5.405489 7.092043 6.288254 38 H 10.927169 9.277192 10.915173 2.514018 2.613567 39 O 6.109801 5.264238 6.479138 4.760644 5.257604 40 H 6.019065 5.228552 6.356408 5.604895 6.068757 41 O 5.011554 6.158879 6.383778 6.255649 6.849520 42 H 5.867114 7.031583 7.306073 6.097106 6.894821 26 27 28 29 30 26 C 0.000000 27 C 1.535062 0.000000 28 H 7.126244 6.416515 0.000000 29 H 4.503198 3.326690 4.261150 0.000000 30 H 4.535688 4.726987 4.275272 4.283596 0.000000 31 H 1.090084 2.189346 7.287498 5.177955 4.810663 32 H 1.092180 2.147508 8.148852 5.195209 5.432748 33 H 2.171245 1.094683 5.521384 2.994091 4.337740 34 H 2.197199 3.105122 6.176788 4.674514 2.682253 35 H 2.203758 3.357981 7.554365 5.238482 3.893733 36 H 6.355011 5.223937 2.477377 2.432342 4.930663 37 H 6.372928 6.203272 2.477928 4.928056 2.453523 38 H 2.179510 1.090978 7.166866 3.930328 5.804828 39 O 5.827593 6.057672 7.717108 5.526147 4.581853 40 H 6.778612 6.990728 8.320963 6.270131 5.336104 41 O 6.161964 6.875985 7.970418 6.922677 4.027721 42 H 5.780929 6.675168 8.437372 7.180702 4.298869 31 32 33 34 35 31 H 0.000000 32 H 1.756681 0.000000 33 H 2.451215 3.045607 0.000000 34 H 2.380422 3.008563 3.132645 0.000000 35 H 2.810363 2.357038 3.902845 1.742735 0.000000 36 H 6.744700 7.227609 4.473153 6.121114 7.143777 37 H 6.455235 7.398109 5.451166 4.775175 6.233217 38 H 2.627787 2.405508 1.760823 4.089808 4.185998 39 O 6.713013 5.987738 6.459365 4.958039 4.240824 40 H 7.666633 6.902944 7.391373 5.885292 5.147659 41 O 6.707422 6.461227 7.103652 4.528703 4.149820 42 H 6.274064 5.983440 6.985207 4.233366 3.651074 36 37 38 39 40 36 H 0.000000 37 H 4.279497 0.000000 38 H 5.765325 7.166129 0.000000 39 O 7.255004 6.597368 6.935938 0.000000 40 H 7.898922 7.216248 7.848714 0.959831 0.000000 41 O 8.276432 6.097245 7.878307 2.725215 3.028681 42 H 8.676076 6.522323 7.634782 3.142843 3.549420 41 42 41 O 0.000000 42 H 0.959659 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3817986 0.2149327 0.1595576 Leave Link 202 at Mon Mar 5 11:17:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.8842044840 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032730245 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.8809314595 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-10 GePol: Maximum weight of points = 0.20616 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 390.495 Ang**2 GePol: Cavity volume = 490.338 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152845827 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.8656468767 Hartrees. Leave Link 301 at Mon Mar 5 11:17:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44862 LenP2D= 96983. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.58D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 11:17:52 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 11:17:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000032 0.000033 Rot= 1.000000 -0.000008 -0.000001 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46439154822 Leave Link 401 at Mon Mar 5 11:18:01 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2120 1662. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2052. Iteration 1 A^-1*A deviation from orthogonality is 5.26D-14 for 1212 1190. E= -1479.00635704007 DIIS: error= 3.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00635704007 IErMin= 1 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=7.83D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00640537625 Delta-E= -0.000048336182 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00640537625 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.22D-04 DE=-4.83D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 E= -1479.00640853706 Delta-E= -0.000003160807 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00640853706 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.871D-01 0.937D+00 Coeff: -0.245D-01 0.871D-01 0.937D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=4.50D-05 DE=-3.16D-06 OVMax= 1.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.90D-07 CP: 1.00D+00 1.12D+00 9.97D-01 E= -1479.00640866956 Delta-E= -0.000000132502 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00640866956 IErMin= 4 ErrMin= 9.84D-06 ErrMax= 9.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.111D+00 0.526D+00 0.583D+00 Coeff: 0.198D-02-0.111D+00 0.526D+00 0.583D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=2.37D-05 DE=-1.33D-07 OVMax= 8.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.62D-01 E= -1479.00640876161 Delta-E= -0.000000092052 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00640876161 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 8.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.555D-01 0.126D+00 0.234D+00 0.692D+00 Coeff: 0.310D-02-0.555D-01 0.126D+00 0.234D+00 0.692D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.07D-06 DE=-9.21D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.02D-01 7.97D-01 E= -1479.00640876573 Delta-E= -0.000000004111 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00640876573 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.126D-01 0.363D-02 0.430D-01 0.278D+00 0.687D+00 Coeff: 0.109D-02-0.126D-01 0.363D-02 0.430D-01 0.278D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=1.75D-06 DE=-4.11D-09 OVMax= 4.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.07D-01 8.42D-01 CP: 9.33D-01 E= -1479.00640876613 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00640876613 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 3.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.314D-02-0.164D-01-0.161D-01 0.120D-01 0.250D+00 Coeff-Com: 0.767D+00 Coeff: -0.178D-04 0.314D-02-0.164D-01-0.161D-01 0.120D-01 0.250D+00 Coeff: 0.767D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.63D-07 DE=-4.06D-10 OVMax= 2.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.12D-01 8.55D-01 CP: 1.01D+00 9.05D-01 E= -1479.00640876611 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00640876613 IErMin= 8 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-04 0.245D-02-0.861D-02-0.110D-01-0.114D-01 0.803D-01 Coeff-Com: 0.375D+00 0.573D+00 Coeff: -0.806D-04 0.245D-02-0.861D-02-0.110D-01-0.114D-01 0.803D-01 Coeff: 0.375D+00 0.573D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.67D-07 DE= 1.68D-11 OVMax= 7.49D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00640877 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473735215305D+03 PE=-7.589282406894D+03 EE= 2.581675135946D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 11:34:12 2018, MaxMem= 3087007744 cpu: 11592.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 11:34:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50311591D+02 Leave Link 801 at Mon Mar 5 11:34:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 11:34:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 11:34:13 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 11:34:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 11:34:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44862 LenP2D= 96983. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 11:34:35 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 11:34:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 11:39:23 2018, MaxMem= 3087007744 cpu: 3442.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.86119637D-01-1.59865488D-01 1.62227544D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000049956 -0.000065334 -0.000141416 2 6 -0.000043446 0.000044647 -0.000042660 3 6 -0.000294739 0.000364498 -0.000014759 4 6 0.000131543 -0.000228351 -0.000127414 5 6 -0.000338145 0.000379330 0.000016999 6 6 0.000099377 -0.000211923 -0.000102405 7 6 -0.000138890 0.000086111 -0.000070359 8 8 0.000008766 -0.000004246 -0.000078444 9 14 0.000049168 0.000050205 0.000030212 10 1 0.000004952 -0.000005261 -0.000010979 11 6 -0.000005509 -0.000035862 -0.000027419 12 6 0.000057620 -0.000094011 0.000052357 13 6 0.000057724 -0.000013961 0.000041015 14 6 0.000039779 0.000011761 0.000027771 15 6 0.000095088 -0.000061211 0.000068036 16 6 0.000057149 -0.000006320 0.000040958 17 6 0.000113120 -0.000080203 0.000081798 18 6 0.000093497 -0.000052951 0.000067417 19 1 0.000001221 0.000004216 0.000000773 20 1 0.000008739 -0.000006663 0.000006326 21 1 0.000003659 0.000001354 0.000002465 22 1 0.000011426 -0.000009820 0.000008267 23 1 0.000008884 -0.000005586 0.000006390 24 1 0.000013962 -0.000006196 0.000007752 25 1 0.000004468 -0.000016140 0.000011957 26 6 -0.000011188 -0.000071674 -0.000000102 27 6 -0.000021915 -0.000131747 0.000070284 28 1 -0.000014262 0.000007606 -0.000004610 29 1 -0.000055041 0.000044003 0.000008463 30 1 0.000038012 -0.000031829 -0.000008101 31 1 -0.000004533 -0.000006370 -0.000003254 32 1 0.000002439 -0.000003045 0.000001741 33 1 -0.000009610 -0.000011749 0.000004046 34 1 -0.000001855 -0.000001364 -0.000002089 35 1 -0.000000076 -0.000003182 -0.000002645 36 1 -0.000058815 0.000043709 -0.000001617 37 1 0.000030202 -0.000029851 -0.000016578 38 1 -0.000001224 -0.000014812 0.000012332 39 8 0.000033552 0.000064796 0.000067817 40 1 0.000003498 0.000005070 0.000008141 41 8 -0.000015268 0.000093677 0.000012893 42 1 -0.000003286 0.000008680 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379330 RMS 0.000082598 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 11:39:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 300 Point Number: 262 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442584 -0.293668 -1.259195 2 6 1.559584 -0.393070 0.573735 3 6 2.584745 0.233724 1.281597 4 6 0.625162 -1.141858 1.292897 5 6 2.673959 0.119182 2.662296 6 6 0.722271 -1.268856 2.670435 7 6 1.746282 -0.637279 3.361198 8 8 -0.334104 -0.527642 -1.221339 9 14 -1.656015 0.378099 -1.313964 10 1 1.145865 0.972168 -1.789675 11 6 1.521408 -1.949357 -2.089100 12 6 3.278617 -0.065726 -1.660461 13 6 -2.317525 0.946289 0.328178 14 6 -3.478951 0.408276 0.886740 15 6 -1.631094 1.925885 1.052492 16 6 -3.940625 0.834356 2.125725 17 6 -2.086112 2.354581 2.290990 18 6 -3.244441 1.807945 2.828540 19 1 -4.029237 -0.348078 0.339607 20 1 -0.725132 2.361591 0.642469 21 1 -4.844957 0.408558 2.542648 22 1 -1.539456 3.113028 2.837353 23 1 -3.603429 2.141784 3.794197 24 1 3.279172 0.275503 -2.703942 25 1 3.798153 0.703138 -1.092239 26 6 2.964238 -2.340714 -2.408992 27 6 3.903304 -1.445830 -1.588166 28 1 1.817292 -0.730008 4.437431 29 1 3.325066 0.828837 0.769459 30 1 -0.190374 -1.618790 0.769013 31 1 3.137548 -3.399106 -2.213920 32 1 3.163234 -2.170607 -3.469332 33 1 3.938788 -1.788314 -0.549043 34 1 1.040913 -2.632530 -1.387546 35 1 0.875710 -1.909585 -2.964627 36 1 3.473494 0.624601 3.188662 37 1 -0.013517 -1.856244 3.204606 38 1 4.921492 -1.484112 -1.978116 39 8 -1.241054 1.689344 -2.221924 40 1 -1.903462 2.376089 -2.326190 41 8 -2.890891 -0.467113 -1.988412 42 1 -2.667675 -1.069748 -2.701118 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.10012 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. Point Number263 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 11:39:23 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.442912 -0.294104 -1.260119 2 6 0 1.558740 -0.392348 0.572805 3 6 0 2.579817 0.239966 1.281596 4 6 0 0.627338 -1.145821 1.290913 5 6 0 2.668296 0.125692 2.662380 6 6 0 0.723799 -1.272526 2.668504 7 6 0 1.743996 -0.635829 3.360258 8 8 0 -0.333983 -0.527693 -1.222319 9 14 0 -1.655657 0.378463 -1.313743 10 1 0 1.146811 0.971255 -1.791993 11 6 0 1.521305 -1.949954 -2.089586 12 6 0 3.279591 -0.067357 -1.659521 13 6 0 -2.316549 0.946046 0.328864 14 6 0 -3.478279 0.408473 0.887211 15 6 0 -1.629488 1.924861 1.053640 16 6 0 -3.939659 0.834239 2.126413 17 6 0 -2.084199 2.353229 2.292367 18 6 0 -3.242854 1.807054 2.829683 19 1 0 -4.029037 -0.347284 0.339732 20 1 0 -0.723319 2.360267 0.643763 21 1 0 -4.844242 0.408795 2.543153 22 1 0 -1.537067 3.111084 2.839076 23 1 0 -3.601612 2.140650 3.795510 24 1 0 3.282025 0.274530 -2.702769 25 1 0 3.799325 0.700288 -1.089858 26 6 0 2.964024 -2.341916 -2.409033 27 6 0 3.902922 -1.448085 -1.586986 28 1 0 1.814518 -0.728386 4.436536 29 1 0 3.317060 0.839565 0.770191 30 1 0 -0.185397 -1.626554 0.766087 31 1 0 3.136622 -3.400545 -2.214605 32 1 0 3.163713 -2.171153 -3.469142 33 1 0 3.936860 -1.790849 -0.547892 34 1 0 1.040515 -2.632791 -1.387901 35 1 0 0.875681 -1.910209 -2.965164 36 1 0 3.464522 0.635378 3.189655 37 1 0 -0.009467 -1.863696 3.201963 38 1 0 4.921554 -1.487125 -1.975700 39 8 0 -1.240624 1.690156 -2.221069 40 1 0 -1.902835 2.377208 -2.324563 41 8 0 -2.891085 -0.465929 -1.988244 42 1 0 -2.668316 -1.068085 -2.701494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839206 0.000000 3 C 2.835154 1.394562 0.000000 4 C 2.810400 1.396750 2.394298 0.000000 5 C 4.130835 2.421942 1.388328 2.768244 0.000000 6 C 4.111996 2.421527 2.766939 1.386764 2.395020 7 C 4.642770 2.804192 2.405504 2.406076 1.386102 8 O 1.792582 2.612124 3.917795 2.760898 4.952927 9 Si 3.171175 3.805991 4.969326 3.784143 5.879628 10 H 1.404171 2.760682 3.469184 3.775735 4.782399 11 C 1.853645 3.084779 4.157049 3.587977 5.310845 12 C 1.893232 2.837292 3.038799 4.111276 4.369185 13 C 4.265722 4.107149 5.037921 3.737368 5.564797 14 C 5.415050 5.109964 6.073258 4.408503 6.404029 15 C 4.440375 3.970574 4.539723 3.818200 4.929098 16 C 6.458624 5.843852 6.600791 5.047391 6.667411 17 C 5.662953 4.875047 5.219250 4.538578 5.261658 18 C 6.564887 5.743359 6.225418 5.105454 6.147899 19 H 5.701278 5.592817 6.701411 4.819153 7.104412 20 H 3.919568 3.576272 3.976583 3.812575 4.535548 21 H 7.381548 6.747020 7.532375 5.824356 7.518816 22 H 6.105651 5.195579 5.255263 5.020228 5.160317 23 H 7.545504 6.590231 6.938474 5.912522 6.682499 24 H 2.405602 3.760827 4.045918 5.001425 5.402188 25 H 2.563296 2.996418 2.706084 4.374665 3.960894 26 C 2.797735 3.829752 4.520450 4.536556 5.647634 27 C 2.736816 3.357747 3.581743 4.370711 4.696614 28 H 5.725257 3.886741 3.387777 3.388007 2.146163 29 H 2.986603 2.155982 1.079157 3.383417 2.123885 30 H 2.921014 2.145376 3.375804 1.080317 3.848358 31 H 3.664652 4.394157 5.078067 4.865074 6.036444 32 H 3.371091 4.698662 5.359472 5.490230 6.566316 33 H 2.994544 2.977788 3.051688 3.840599 3.948193 34 H 2.376491 3.022005 4.212885 3.091576 5.163689 35 H 2.416759 3.909949 5.055917 4.331299 6.247209 36 H 4.975071 3.396487 2.140034 3.850650 1.082485 37 H 4.948050 3.396559 3.849363 2.138452 3.379235 38 H 3.746506 4.359121 4.367671 5.406250 5.402790 39 O 3.473050 4.469787 5.382144 4.885291 6.447890 40 H 4.411685 5.296006 6.137292 5.646696 7.129809 41 O 4.398092 5.134718 6.412558 4.857409 7.272210 42 H 4.424794 5.389402 6.717060 5.177518 7.660005 6 7 8 9 10 6 C 0.000000 7 C 1.387339 0.000000 8 O 4.100266 5.032862 0.000000 9 Si 4.924009 5.867940 1.605085 0.000000 10 H 5.010940 5.430013 2.182688 2.904127 0.000000 11 C 4.871790 5.610464 2.493406 4.014542 2.960112 12 C 5.168782 5.280094 3.668920 4.967393 2.375923 13 C 4.431669 5.308456 2.916958 1.859325 4.061224 14 C 4.863766 5.871855 3.900400 2.857805 5.374600 15 C 4.285911 4.822656 3.587944 2.827814 4.088378 16 C 5.145888 5.998950 5.105856 4.154404 6.422216 17 C 4.601351 4.972920 4.869906 4.133688 5.388068 18 C 5.024353 5.578338 5.507385 4.661335 6.428656 19 H 5.372960 6.521866 4.015715 2.982217 5.750843 20 H 4.403511 4.737465 3.460370 2.937454 3.370409 21 H 5.817700 6.720400 5.949640 5.004362 7.416372 22 H 4.935245 5.007630 5.584177 4.972644 5.764449 23 H 5.623975 6.039355 6.555613 5.744259 7.425308 24 H 6.147233 6.320963 3.988835 5.130390 2.423649 25 H 5.241769 5.080661 4.313899 5.469052 2.757217 26 C 5.651865 6.138722 3.946714 5.471890 3.828851 27 C 5.314775 5.458565 4.351030 5.857366 3.673061 28 H 2.147486 1.082550 6.056317 6.806830 6.490700 29 H 3.845715 3.370425 4.378311 5.411406 3.360374 30 H 2.138027 3.381392 2.276694 3.241520 3.881645 31 H 5.847643 6.376688 4.613351 6.169148 4.821885 32 H 6.665689 7.142375 4.470241 5.862816 4.093342 33 H 4.575764 4.627781 4.504500 6.047205 4.118419 34 H 4.290111 5.198822 2.519544 4.042585 3.628186 35 H 5.671677 6.510681 2.532221 3.791158 3.122927 36 H 3.379832 2.145992 5.936909 6.823697 5.504672 37 H 1.082469 2.146473 4.632979 5.303661 5.857775 38 H 6.263851 6.268494 5.395254 6.868647 4.508443 39 O 6.045194 6.743098 2.595834 1.648039 2.529975 40 H 6.719411 7.395604 3.480616 2.253405 3.400099 41 O 5.950065 7.079499 2.670060 1.641411 4.290526 42 H 6.354928 7.510005 2.815864 2.245847 4.420553 11 12 13 14 15 11 C 0.000000 12 C 2.611647 0.000000 13 C 5.381899 6.024736 0.000000 14 C 6.278482 7.237477 1.396551 0.000000 15 C 5.900979 5.952246 1.398367 2.396906 0.000000 16 C 7.439657 8.201448 2.424493 1.389161 2.770774 17 C 7.121695 7.088504 2.426828 2.774887 1.387337 18 C 7.810987 8.136870 2.802404 2.405130 2.402323 19 H 6.267091 7.582309 2.146028 1.083622 3.380849 20 H 5.575620 5.217448 2.153500 3.385051 1.085689 21 H 8.218646 9.158922 3.403078 2.146624 3.853796 22 H 7.698016 7.317107 3.405311 3.857743 2.145565 23 H 8.809748 9.054480 3.885370 3.387307 3.384330 24 H 2.902492 1.097842 6.402013 7.655561 6.399778 25 H 3.634916 1.088080 6.283080 7.547018 5.963739 26 C 1.528764 2.415568 6.796413 7.741650 7.162112 27 C 2.485272 1.516645 6.934274 8.003161 6.996944 28 H 6.645936 6.304388 6.061551 6.473319 5.508619 29 H 4.380008 2.593725 5.651872 6.810005 5.072135 30 H 3.342497 4.507861 3.369161 3.872865 3.844559 31 H 2.174648 3.382115 7.422881 8.239344 7.858573 32 H 2.156295 2.777430 7.360371 8.351547 7.759360 33 H 2.870025 2.153636 6.882182 7.866437 6.881543 34 H 1.090773 3.415947 5.198581 5.902959 5.819126 35 H 1.088599 3.298423 5.403624 6.258918 6.093802 36 H 6.191156 4.903320 6.457664 7.318143 5.672236 37 H 5.509191 6.138303 4.633787 4.749051 4.646819 38 H 3.433493 2.193571 7.976307 9.074511 7.983402 39 O 4.571208 4.882267 2.865916 4.038715 3.306058 40 H 5.523068 5.768510 3.043035 4.083312 3.419297 41 O 4.656370 6.192266 2.773582 3.062290 4.069467 42 H 4.324933 6.120846 3.655617 3.964224 4.913036 16 17 18 19 20 16 C 0.000000 17 C 2.403665 0.000000 18 C 1.387982 1.389064 0.000000 19 H 2.143879 3.858490 3.385131 0.000000 20 H 3.856404 2.137741 3.381175 4.283811 0.000000 21 H 1.083026 3.385492 2.145150 2.468052 4.939425 22 H 3.385906 1.082861 2.147159 4.941350 2.458721 23 H 2.146362 2.146433 1.082966 4.279592 4.273910 24 H 8.705572 7.620284 8.690840 7.943241 5.620708 25 H 8.381779 6.984806 8.135110 8.026480 5.120087 26 C 8.849806 8.344585 9.120495 7.774134 6.710186 27 C 8.972425 8.083623 9.009162 8.236502 6.393895 28 H 6.394452 5.412375 5.881108 7.146759 5.510492 29 H 7.382367 5.812211 6.943343 7.453794 4.318933 30 H 4.690466 4.666224 5.039458 4.073313 4.024807 31 H 9.319420 8.981963 9.657206 8.197176 7.500424 32 H 9.528930 9.011414 9.825753 8.340843 7.249743 33 H 8.722531 7.841785 8.712130 8.144155 6.353667 34 H 7.012335 6.940360 7.473118 5.823110 5.671808 35 H 7.526198 7.387788 8.022507 6.117297 5.815335 36 H 7.482775 5.877451 6.818452 8.077197 5.195654 37 H 4.886929 4.786892 4.905893 5.162249 4.989573 38 H 10.036790 9.057885 10.029999 9.315231 7.316325 39 O 5.188255 4.639223 5.434399 4.299315 2.987293 40 H 5.132309 4.620553 5.356023 4.363721 3.194136 41 O 4.440760 5.188675 5.338784 2.593932 4.428776 42 H 5.342643 6.081548 6.260227 3.408837 5.169851 21 22 23 24 25 21 H 0.000000 22 H 4.281044 0.000000 23 H 2.472215 2.473632 0.000000 24 H 9.673362 7.872848 9.648549 0.000000 25 H 9.380564 7.051634 8.984172 1.746525 0.000000 26 C 9.646739 8.805548 10.084509 2.652017 3.419496 27 C 9.849818 8.364778 9.907992 2.144268 2.207572 28 H 7.015494 5.341023 6.162527 7.357247 6.043310 29 H 8.362763 5.744792 7.662467 3.518798 1.926593 30 H 5.385670 5.345045 5.919439 5.260237 4.973604 31 H 10.041988 9.475461 10.593872 3.710205 4.303610 32 H 10.340752 9.475916 10.822959 2.565676 3.782878 33 H 9.565602 8.091006 9.547271 3.055830 2.553117 34 H 7.702908 7.583097 8.438177 3.899456 4.336967 35 H 8.272657 8.045119 9.064344 3.260740 4.345016 36 H 8.336957 5.591772 7.250045 5.906282 4.293080 37 H 5.382685 5.216674 5.412078 7.090260 6.284953 38 H 10.926358 9.275741 10.913843 2.513983 2.613214 39 O 6.109481 5.264217 6.478923 4.763443 5.259331 40 H 6.018404 5.228339 6.355872 5.607768 6.070518 41 O 5.011339 6.158847 6.383644 6.258283 6.850456 42 H 5.867039 7.031578 7.306031 6.099932 6.896005 26 27 28 29 30 26 C 0.000000 27 C 1.535000 0.000000 28 H 7.126475 6.415778 0.000000 29 H 4.511532 3.336594 4.261242 0.000000 30 H 4.529016 4.720503 4.275343 4.283569 0.000000 31 H 1.090086 2.189342 7.288763 5.188458 4.802851 32 H 1.092185 2.147503 8.148720 5.201912 5.426812 33 H 2.171159 1.094694 5.520659 3.006754 4.329727 34 H 2.197090 3.104277 6.176561 4.679453 2.674890 35 H 2.203822 3.358142 7.554024 5.241609 3.889548 36 H 6.360824 5.229656 2.477312 2.432538 4.930712 37 H 6.368172 6.197866 2.477906 4.928176 2.453707 38 H 2.179534 1.090979 7.165621 3.940533 5.798085 39 O 5.828551 6.058604 7.714074 5.517574 4.586630 40 H 6.779645 6.991687 8.317204 6.260124 5.341519 41 O 6.162685 6.876348 7.968022 6.917683 4.031642 42 H 5.781992 6.675904 8.435796 7.177496 4.301267 31 32 33 34 35 31 H 0.000000 32 H 1.756702 0.000000 33 H 2.451415 3.045668 0.000000 34 H 2.380451 3.008761 3.131022 0.000000 35 H 2.810034 2.357366 3.902342 1.742714 0.000000 36 H 6.752941 7.232336 4.480953 6.124603 7.145901 37 H 6.449728 7.393730 5.444282 4.770830 6.230498 38 H 2.627591 2.405882 1.760826 4.089074 4.186541 39 O 6.713833 5.988788 6.459355 4.958391 4.242058 40 H 7.667505 6.904169 7.391299 5.885638 5.149025 41 O 6.707940 6.462308 7.102877 4.529148 4.150764 42 H 6.274929 5.984864 6.984893 4.234295 3.652206 36 37 38 39 40 36 H 0.000000 37 H 4.279500 0.000000 38 H 5.771382 7.159956 0.000000 39 O 7.247544 6.599613 6.937417 0.000000 40 H 7.889809 7.218906 7.850290 0.959830 0.000000 41 O 8.271472 6.098830 7.879107 2.725240 3.028725 42 H 8.672896 6.523288 7.636000 3.142771 3.549378 41 42 41 O 0.000000 42 H 0.959658 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3818540 0.2149843 0.1596248 Leave Link 202 at Mon Mar 5 11:39:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2054.9873475717 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032740022 Hartrees. Nuclear repulsion after empirical dispersion term = 2054.9840735694 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-08 GePol: Maximum weight of points = 0.20613 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.94% GePol: Cavity surface area = 390.535 Ang**2 GePol: Cavity volume = 490.364 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152839732 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2054.9687895962 Hartrees. Leave Link 301 at Mon Mar 5 11:39:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44866 LenP2D= 96988. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.59D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 881 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 11:39:27 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 11:39:27 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000032 0.000032 Rot= 1.000000 -0.000008 0.000000 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46445970440 Leave Link 401 at Mon Mar 5 11:39:35 2018, MaxMem= 3087007744 cpu: 97.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2393 747. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-14 for 1183 1165. E= -1479.00638954826 DIIS: error= 3.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00638954826 IErMin= 1 ErrMin= 3.09D-04 ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=7.85D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00643806809 Delta-E= -0.000048519832 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00643806809 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.23D-04 DE=-4.85D-05 OVMax= 4.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 E= -1479.00644123971 Delta-E= -0.000003171611 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00644123971 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.908D-01 0.934D+00 Coeff: -0.249D-01 0.908D-01 0.934D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.63D-07 MaxDP=4.56D-05 DE=-3.17D-06 OVMax= 1.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.96D-07 CP: 1.00D+00 1.12D+00 9.94D-01 E= -1479.00644137268 Delta-E= -0.000000132975 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00644137268 IErMin= 4 ErrMin= 9.80D-06 ErrMax= 9.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.111D+00 0.526D+00 0.583D+00 Coeff: 0.195D-02-0.111D+00 0.526D+00 0.583D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.92D-07 MaxDP=2.42D-05 DE=-1.33D-07 OVMax= 8.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.62D-01 E= -1479.00644146664 Delta-E= -0.000000093961 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00644146664 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 8.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.557D-01 0.127D+00 0.234D+00 0.692D+00 Coeff: 0.311D-02-0.557D-01 0.127D+00 0.234D+00 0.692D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.09D-06 DE=-9.40D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.61D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.01D-01 7.99D-01 E= -1479.00644147083 Delta-E= -0.000000004186 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00644147083 IErMin= 6 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.127D-01 0.372D-02 0.427D-01 0.278D+00 0.687D+00 Coeff: 0.109D-02-0.127D-01 0.372D-02 0.427D-01 0.278D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.76D-06 DE=-4.19D-09 OVMax= 4.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 1.12D+00 1.16D+00 7.07D-01 8.43D-01 CP: 9.34D-01 E= -1479.00644147120 Delta-E= -0.000000000373 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00644147120 IErMin= 7 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.313D-02-0.163D-01-0.161D-01 0.118D-01 0.249D+00 Coeff-Com: 0.768D+00 Coeff: -0.170D-04 0.313D-02-0.163D-01-0.161D-01 0.118D-01 0.249D+00 Coeff: 0.768D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.56D-07 DE=-3.73D-10 OVMax= 2.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.12D+00 1.16D+00 7.11D-01 8.57D-01 CP: 1.01D+00 9.08D-01 E= -1479.00644147122 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00644147122 IErMin= 8 ErrMin= 6.05D-08 ErrMax= 6.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.245D-02-0.858D-02-0.110D-01-0.115D-01 0.797D-01 Coeff-Com: 0.376D+00 0.573D+00 Coeff: -0.807D-04 0.245D-02-0.858D-02-0.110D-01-0.115D-01 0.797D-01 Coeff: 0.376D+00 0.573D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.34D-09 MaxDP=1.64D-07 DE=-1.86D-11 OVMax= 7.55D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00644147 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473735283877D+03 PE=-7.589490449378D+03 EE= 2.581779934434D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 11:55:41 2018, MaxMem= 3087007744 cpu: 11520.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 11:55:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49548587D+02 Leave Link 801 at Mon Mar 5 11:55:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 11:55:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 11:55:41 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 11:55:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 11:55:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44866 LenP2D= 96988. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 11:56:04 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 11:56:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 12:00:50 2018, MaxMem= 3087007744 cpu: 3433.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.86874465D-01-1.60281514D-01 1.62351287D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000052898 -0.000066291 -0.000140618 2 6 -0.000044849 0.000045960 -0.000042648 3 6 -0.000302386 0.000371876 -0.000013968 4 6 0.000135436 -0.000232403 -0.000128122 5 6 -0.000346077 0.000385726 0.000017808 6 6 0.000102452 -0.000214548 -0.000102506 7 6 -0.000140623 0.000087080 -0.000070307 8 8 0.000009794 -0.000003388 -0.000078654 9 14 0.000050622 0.000050592 0.000029730 10 1 0.000005180 -0.000005342 -0.000011065 11 6 -0.000006000 -0.000035154 -0.000029373 12 6 0.000060385 -0.000096865 0.000057146 13 6 0.000058214 -0.000013947 0.000040750 14 6 0.000040224 0.000011819 0.000027560 15 6 0.000095822 -0.000061691 0.000067989 16 6 0.000057968 -0.000006776 0.000041001 17 6 0.000114131 -0.000081045 0.000081996 18 6 0.000094648 -0.000053805 0.000067708 19 1 0.000001229 0.000004230 0.000000739 20 1 0.000008825 -0.000006711 0.000006337 21 1 0.000003733 0.000001313 0.000002475 22 1 0.000011532 -0.000009897 0.000008293 23 1 0.000008997 -0.000005675 0.000006427 24 1 0.000014545 -0.000006099 0.000008471 25 1 0.000004432 -0.000016863 0.000012655 26 6 -0.000012429 -0.000071641 -0.000003997 27 6 -0.000022668 -0.000136646 0.000070373 28 1 -0.000014396 0.000007698 -0.000004575 29 1 -0.000056348 0.000044743 0.000008531 30 1 0.000039029 -0.000032619 -0.000008110 31 1 -0.000004767 -0.000006341 -0.000003989 32 1 0.000002361 -0.000002684 0.000001522 33 1 -0.000009948 -0.000012184 0.000004018 34 1 -0.000001962 -0.000001146 -0.000001993 35 1 -0.000000212 -0.000002960 -0.000002753 36 1 -0.000059769 0.000044583 -0.000001493 37 1 0.000030829 -0.000030252 -0.000016596 38 1 -0.000001255 -0.000015286 0.000012443 39 8 0.000034503 0.000064961 0.000067540 40 1 0.000003514 0.000005109 0.000008102 41 8 -0.000014397 0.000093921 0.000012576 42 1 -0.000003216 0.000008647 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385726 RMS 0.000084084 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 12:00:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 300 Point Number: 263 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.442912 -0.294104 -1.260119 2 6 1.558740 -0.392348 0.572805 3 6 2.579817 0.239966 1.281596 4 6 0.627338 -1.145821 1.290913 5 6 2.668296 0.125692 2.662380 6 6 0.723799 -1.272526 2.668504 7 6 1.743996 -0.635829 3.360258 8 8 -0.333983 -0.527693 -1.222319 9 14 -1.655657 0.378463 -1.313743 10 1 1.146811 0.971255 -1.791993 11 6 1.521305 -1.949954 -2.089586 12 6 3.279591 -0.067357 -1.659521 13 6 -2.316549 0.946046 0.328864 14 6 -3.478279 0.408473 0.887211 15 6 -1.629488 1.924861 1.053640 16 6 -3.939659 0.834239 2.126413 17 6 -2.084199 2.353229 2.292367 18 6 -3.242854 1.807054 2.829683 19 1 -4.029037 -0.347284 0.339732 20 1 -0.723319 2.360267 0.643763 21 1 -4.844242 0.408795 2.543153 22 1 -1.537067 3.111084 2.839076 23 1 -3.601612 2.140650 3.795510 24 1 3.282025 0.274530 -2.702769 25 1 3.799325 0.700288 -1.089858 26 6 2.964024 -2.341916 -2.409033 27 6 3.902922 -1.448085 -1.586986 28 1 1.814518 -0.728386 4.436536 29 1 3.317060 0.839565 0.770191 30 1 -0.185397 -1.626554 0.766087 31 1 3.136622 -3.400545 -2.214605 32 1 3.163713 -2.171153 -3.469142 33 1 3.936860 -1.790849 -0.547892 34 1 1.040515 -2.632791 -1.387901 35 1 0.875681 -1.910209 -2.965164 36 1 3.464522 0.635378 3.189655 37 1 -0.009467 -1.863696 3.201963 38 1 4.921554 -1.487125 -1.975700 39 8 -1.240624 1.690156 -2.221069 40 1 -1.902835 2.377208 -2.324563 41 8 -2.891085 -0.465929 -1.988244 42 1 -2.668316 -1.068085 -2.701494 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.21162 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. Point Number264 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 12:00:51 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443252 -0.294537 -1.261021 2 6 0 1.557891 -0.391621 0.571896 3 6 0 2.574847 0.246209 1.281608 4 6 0 0.629544 -1.149772 1.288958 5 6 0 2.662610 0.132184 2.662474 6 6 0 0.725356 -1.276174 2.666602 7 6 0 1.741722 -0.634382 3.359336 8 8 0 -0.333852 -0.527732 -1.223284 9 14 0 -1.655296 0.378823 -1.313530 10 1 0 1.147789 0.970346 -1.794285 11 6 0 1.521193 -1.950528 -2.090091 12 6 0 3.280591 -0.069006 -1.658523 13 6 0 -2.315585 0.945809 0.329533 14 6 0 -3.477613 0.408667 0.887670 15 6 0 -1.627899 1.923847 1.054767 16 6 0 -3.938698 0.834117 2.127089 17 6 0 -2.082304 2.351887 2.293721 18 6 0 -3.241279 1.806164 2.830810 19 1 0 -4.028836 -0.346499 0.339847 20 1 0 -0.721527 2.358959 0.645035 21 1 0 -4.843526 0.409020 2.543650 22 1 0 -1.534704 3.109156 2.840773 23 1 0 -3.599807 2.139516 3.796806 24 1 0 3.284938 0.273606 -2.701511 25 1 0 3.800533 0.697354 -1.087349 26 6 0 2.963792 -2.343094 -2.409136 27 6 0 3.902532 -1.450377 -1.585822 28 1 0 1.811766 -0.726774 4.435658 29 1 0 3.308949 0.850321 0.770932 30 1 0 -0.180355 -1.634327 0.763201 31 1 0 3.135667 -3.401972 -2.215419 32 1 0 3.164162 -2.171613 -3.469006 33 1 0 3.934911 -1.793474 -0.546776 34 1 0 1.040122 -2.633042 -1.388280 35 1 0 0.875621 -1.910787 -2.965704 36 1 0 3.455507 0.646119 3.190647 37 1 0 -0.005361 -1.871115 3.199357 38 1 0 4.921608 -1.490175 -1.973297 39 8 0 -1.240191 1.690957 -2.220234 40 1 0 -1.902208 2.378307 -2.322972 41 8 0 -2.891263 -0.464765 -1.988084 42 1 0 -2.668932 -1.066449 -2.701868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839063 0.000000 3 C 2.835115 1.394531 0.000000 4 C 2.809972 1.396710 2.394373 0.000000 5 C 4.130707 2.421837 1.388343 2.768270 0.000000 6 C 4.111595 2.421434 2.767034 1.386745 2.395087 7 C 4.642444 2.804024 2.405513 2.406041 1.386101 8 O 1.792736 2.611491 3.915865 2.761598 4.951100 9 Si 3.171304 3.804338 4.964518 3.785504 5.874841 10 H 1.404136 2.760788 3.467274 3.777548 4.781204 11 C 1.853575 3.085079 4.159831 3.585279 5.312947 12 C 1.893327 2.836643 3.040034 4.108984 4.369599 13 C 4.265814 4.105030 5.031124 3.739751 5.557609 14 C 5.415374 5.108471 6.067441 4.411179 6.397555 15 C 4.440279 3.967848 4.530894 3.820737 4.919680 16 C 6.458989 5.842392 6.594447 5.050457 6.660076 17 C 5.662976 4.872632 5.210308 4.541507 5.251406 18 C 6.565124 5.741514 6.217781 5.108633 6.138929 19 H 5.701686 5.591726 6.696778 4.821469 7.099238 20 H 3.919229 3.573064 3.966739 3.814606 4.525590 21 H 7.382011 6.745886 7.526720 5.827399 7.512179 22 H 6.105576 5.193013 5.245557 5.023004 5.148941 23 H 7.545772 6.588517 6.930887 5.915753 6.673377 24 H 2.406160 3.760373 4.046012 5.000096 5.401817 25 H 2.563354 2.994729 2.705142 4.371942 3.959225 26 C 2.797641 3.830321 4.525192 4.533060 5.651455 27 C 2.736699 3.357685 3.586545 4.366598 4.699993 28 H 5.724927 3.886572 3.387775 3.387964 2.146142 29 H 2.986697 2.155977 1.079188 3.383479 2.124007 30 H 2.920379 2.145324 3.375841 1.080348 3.848410 31 H 3.664873 4.395534 5.084579 4.861452 6.042176 32 H 3.370481 4.698656 5.362974 5.486955 6.569177 33 H 2.994215 2.977725 3.058279 3.835326 3.952999 34 H 2.376408 3.022307 4.215894 3.088085 5.166000 35 H 2.416694 3.909983 5.057633 4.329185 6.248476 36 H 4.975074 3.396426 2.140075 3.850677 1.082488 37 H 4.947632 3.396501 3.849454 2.138473 3.379279 38 H 3.746445 4.358832 4.372268 5.401851 5.406061 39 O 3.473203 4.467928 5.376309 4.886724 6.442241 40 H 4.411796 5.293869 6.130486 5.648287 7.123013 41 O 4.398366 5.133597 6.408957 4.858428 7.268394 42 H 4.425149 5.388780 6.714787 5.178182 7.657560 6 7 8 9 10 6 C 0.000000 7 C 1.387363 0.000000 8 O 4.100402 5.031877 0.000000 9 Si 4.924223 5.865321 1.605055 0.000000 10 H 5.012467 5.430261 2.183012 2.904877 0.000000 11 C 4.869727 5.610449 2.493371 4.014849 2.959466 12 C 5.166545 5.278890 3.669341 4.968154 2.376454 13 C 4.432428 5.304569 2.917161 1.859330 4.062777 14 C 4.865001 5.868436 3.900795 2.857798 5.376124 15 C 4.286719 4.817668 3.588079 2.827840 4.090319 16 C 5.147601 5.995172 5.106324 4.154404 6.424024 17 C 4.602697 4.967546 4.870176 4.133712 5.390172 18 C 5.026128 5.573679 5.507801 4.661351 6.430708 19 H 5.374051 6.519166 4.016109 2.982187 5.752047 20 H 4.403907 4.732348 3.460331 2.937489 3.372368 21 H 5.819574 6.717107 5.950164 5.004354 7.418128 22 H 4.936530 5.001795 5.584403 4.972675 5.766631 23 H 5.625952 6.034718 6.556064 5.744276 7.427445 24 H 6.145723 6.319796 3.990356 5.132590 2.424028 25 H 5.238671 5.077916 4.314215 5.469798 2.758865 26 C 5.649074 6.139090 3.946675 5.472217 3.828158 27 C 5.311112 5.457980 4.350823 5.857437 3.673141 28 H 2.147484 1.082548 6.055321 6.804118 6.491015 29 H 3.845842 3.370517 4.375606 5.404722 3.356391 30 H 2.138112 3.381448 2.279086 3.246696 3.884460 31 H 5.844891 6.378130 4.613367 6.169371 4.821430 32 H 6.662978 7.142316 4.470092 5.863274 4.091743 33 H 4.571067 4.627234 4.503566 6.046255 4.118620 34 H 4.287451 5.198725 2.519396 4.042548 3.627787 35 H 5.669937 6.510412 2.532132 3.791772 3.122054 36 H 3.379876 2.145973 5.934640 6.817578 5.502748 37 H 1.082465 2.146486 4.633825 5.305719 5.860045 38 H 6.259632 6.267459 5.395246 6.869069 4.508650 39 O 6.045528 6.740224 2.595755 1.648066 2.530446 40 H 6.719761 7.392101 3.480535 2.253415 3.400639 41 O 5.950161 7.077303 2.670063 1.641426 4.290809 42 H 6.354970 7.508578 2.815852 2.245829 4.420362 11 12 13 14 15 11 C 0.000000 12 C 2.611868 0.000000 13 C 5.381841 6.024898 0.000000 14 C 6.278609 7.237720 1.396548 0.000000 15 C 5.900653 5.952032 1.398368 2.396900 0.000000 16 C 7.439709 8.201501 2.424496 1.389161 2.770771 17 C 7.121361 7.088131 2.426831 2.774882 1.387339 18 C 7.810835 8.136655 2.802411 2.405129 2.402326 19 H 6.267403 7.582757 2.146019 1.083620 3.380840 20 H 5.575158 5.217120 2.153498 3.385043 1.085686 21 H 8.218800 9.159042 3.403079 2.146623 3.853794 22 H 7.697554 7.316519 3.405316 3.857739 2.145568 23 H 8.809579 9.054174 3.885377 3.387306 3.384334 24 H 2.903688 1.097828 6.403510 7.657190 6.400695 25 H 3.634853 1.088066 6.283007 7.546883 5.963289 26 C 1.528721 2.415628 6.796249 7.741629 7.161637 27 C 2.484997 1.516667 6.933633 8.002546 6.995982 28 H 6.645857 6.303106 6.057460 6.469542 5.503409 29 H 4.384778 2.597733 5.642635 6.801919 5.060187 30 H 3.337143 4.504789 3.377037 3.880880 3.852402 31 H 2.174608 3.382277 7.422677 8.239272 7.858119 32 H 2.156300 2.777113 7.360356 8.351745 7.758941 33 H 2.869237 2.153579 6.880428 7.864641 6.879555 34 H 1.090777 3.415701 5.198060 5.902700 5.818252 35 H 1.088595 3.299205 5.403936 6.259313 6.093949 36 H 6.194380 4.904738 6.448355 7.309462 5.659999 37 H 5.505901 6.135477 4.637681 4.753719 4.651197 38 H 3.433422 2.193568 7.975839 9.074009 7.982529 39 O 4.571936 4.883693 2.865838 4.038489 3.306083 40 H 5.523833 5.769943 3.042814 4.082843 3.419196 41 O 4.657003 6.193305 2.773530 3.062131 4.069459 42 H 4.325854 6.122114 3.655602 3.964179 4.913036 16 17 18 19 20 16 C 0.000000 17 C 2.403661 0.000000 18 C 1.387980 1.389065 0.000000 19 H 2.143878 3.858484 3.385129 0.000000 20 H 3.856399 2.137740 3.381175 4.283799 0.000000 21 H 1.083026 3.385490 2.145150 2.468050 4.939421 22 H 3.385902 1.082862 2.147158 4.941344 2.458723 23 H 2.146361 2.146435 1.082966 4.279591 4.273911 24 H 8.706921 7.620950 8.691767 7.945167 5.621372 25 H 8.381348 6.984045 8.134404 8.026552 5.119678 26 C 8.849654 8.344028 9.120103 7.774326 6.709608 27 C 8.971595 8.082470 9.008092 8.236100 6.392940 28 H 6.390125 5.406461 5.875761 7.143732 5.505283 29 H 7.373453 5.799931 6.932692 7.447234 4.305412 30 H 4.698782 4.674378 5.047895 4.080261 4.031521 31 H 9.319253 8.981451 9.656840 8.197281 7.499898 32 H 9.528973 9.010909 9.825480 8.341321 7.249137 33 H 8.720523 7.839600 8.709948 8.142549 6.351813 34 H 7.011965 6.939466 7.472460 5.823147 5.670789 35 H 7.526534 7.387913 8.022728 6.117791 5.815414 36 H 7.472667 5.863571 6.806036 8.070176 5.182815 37 H 4.892768 4.792454 4.912166 5.166198 4.993094 38 H 10.035961 9.056692 10.028859 9.314992 7.315495 39 O 5.187999 4.639157 5.434213 4.299045 2.987474 40 H 5.131750 4.620280 5.355551 4.363224 3.194284 41 O 4.440593 5.188622 5.338667 2.593708 4.428824 42 H 5.342592 6.081535 6.260192 3.408768 5.169871 21 22 23 24 25 21 H 0.000000 22 H 4.281043 0.000000 23 H 2.472217 2.473632 0.000000 24 H 9.674811 7.873132 9.649325 0.000000 25 H 9.380141 7.050651 8.983309 1.746688 0.000000 26 C 9.646680 8.804831 10.084064 2.652496 3.419295 27 C 9.849032 8.363469 9.906822 2.144364 2.207176 28 H 7.011607 5.334499 6.157018 7.355962 6.040442 29 H 8.354647 5.731278 7.651722 3.520090 1.928279 30 H 5.393554 5.352682 5.927673 5.258583 4.970789 31 H 10.041908 9.474821 10.593468 3.710585 4.303378 32 H 10.340927 9.475187 10.822622 2.565683 3.782622 33 H 9.563612 8.088755 9.545004 3.055841 2.552352 34 H 7.702696 7.582048 8.437498 3.900305 4.336123 35 H 8.273036 8.045164 9.064544 3.262848 4.345770 36 H 8.327591 5.575945 7.237066 5.906385 4.292193 37 H 5.388581 5.222124 5.418685 7.088451 6.281537 38 H 10.925548 9.274324 10.912528 2.513942 2.612852 39 O 6.109172 5.264202 6.478717 4.766267 5.261137 40 H 6.017761 5.228141 6.355356 5.610664 6.072366 41 O 5.011131 6.158817 6.383515 6.260961 6.851421 42 H 5.866969 7.031573 7.305991 6.102812 6.897220 26 27 28 29 30 26 C 0.000000 27 C 1.534935 0.000000 28 H 7.126771 6.415070 0.000000 29 H 4.519941 3.346616 4.261338 0.000000 30 H 4.522359 4.713991 4.275412 4.283548 0.000000 31 H 1.090087 2.189338 7.290146 5.199068 4.795076 32 H 1.092190 2.147499 8.148635 5.208658 5.420890 33 H 2.171069 1.094706 5.519986 3.019575 4.321665 34 H 2.196980 3.103403 6.176370 4.684398 2.667558 35 H 2.203886 3.358309 7.553702 5.244735 3.885388 36 H 6.366691 5.235436 2.477251 2.432735 4.930763 37 H 6.363477 6.192463 2.477884 4.928298 2.453885 38 H 2.179558 1.090980 7.164398 3.950871 5.791306 39 O 5.829470 6.059542 7.711080 5.508939 4.591476 40 H 6.780635 6.992655 8.313496 6.250052 5.347006 41 O 6.163365 6.876693 7.965651 6.912615 4.035649 42 H 5.783000 6.676608 8.434234 7.174218 4.303742 31 32 33 34 35 31 H 0.000000 32 H 1.756723 0.000000 33 H 2.451617 3.045730 0.000000 34 H 2.380488 3.008968 3.129346 0.000000 35 H 2.809692 2.357703 3.901824 1.742693 0.000000 36 H 6.761279 7.237091 4.488851 6.128096 7.148023 37 H 6.444330 7.389401 5.437398 4.766548 6.227815 38 H 2.627390 2.406267 1.760830 4.088316 4.187098 39 O 6.714617 5.989758 6.459365 4.958724 4.243223 40 H 7.668337 6.905308 7.391251 5.885965 5.150318 41 O 6.708410 6.463330 7.102077 4.529567 4.151643 42 H 6.275721 5.986224 6.984535 4.235187 3.653269 36 37 38 39 40 36 H 0.000000 37 H 4.279504 0.000000 38 H 5.777502 7.153775 0.000000 39 O 7.240090 6.601904 6.938901 0.000000 40 H 7.880710 7.221617 7.851872 0.959830 0.000000 41 O 8.266487 6.100475 7.879888 2.725266 3.028769 42 H 8.669681 6.524305 7.637189 3.142700 3.549334 41 42 41 O 0.000000 42 H 0.959658 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3819080 0.2150356 0.1596915 Leave Link 202 at Mon Mar 5 12:00:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.0888745460 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032749674 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.0855995786 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20611 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 390.577 Ang**2 GePol: Cavity volume = 490.392 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152837240 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.0703158546 Hartrees. Leave Link 301 at Mon Mar 5 12:00:52 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44864 LenP2D= 96990. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.61D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 12:00:55 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 12:00:55 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000032 0.000032 Rot= 1.000000 -0.000008 0.000001 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46452853683 Leave Link 401 at Mon Mar 5 12:01:04 2018, MaxMem= 3087007744 cpu: 103.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 1986 1743. Iteration 1 A^-1*A deviation from unit magnitude is 1.80D-14 for 2567. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-14 for 1196 1164. E= -1479.00642267901 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00642267901 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=7.83D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00647138467 Delta-E= -0.000048705662 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00647138467 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.24D-04 DE=-4.87D-05 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1479.00647456703 Delta-E= -0.000003182357 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00647456703 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-01 0.949D-01 0.930D+00 Coeff: -0.253D-01 0.949D-01 0.930D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.71D-07 MaxDP=4.61D-05 DE=-3.18D-06 OVMax= 1.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-07 CP: 1.00D+00 1.12D+00 9.91D-01 E= -1479.00647470059 Delta-E= -0.000000133557 Rises=F Damp=F DIIS: error= 9.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00647470059 IErMin= 4 ErrMin= 9.77D-06 ErrMax= 9.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.111D+00 0.525D+00 0.583D+00 Coeff: 0.192D-02-0.111D+00 0.525D+00 0.583D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=2.48D-05 DE=-1.34D-07 OVMax= 8.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.61D-01 E= -1479.00647479630 Delta-E= -0.000000095713 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00647479630 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.558D-01 0.127D+00 0.233D+00 0.693D+00 Coeff: 0.311D-02-0.558D-01 0.127D+00 0.233D+00 0.693D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.10D-06 DE=-9.57D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.67D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.01D-01 8.01D-01 E= -1479.00647480027 Delta-E= -0.000000003974 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00647480027 IErMin= 6 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 3.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.128D-01 0.379D-02 0.424D-01 0.278D+00 0.687D+00 Coeff: 0.110D-02-0.128D-01 0.379D-02 0.424D-01 0.278D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.76D-06 DE=-3.97D-09 OVMax= 4.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.07D-01 8.45D-01 CP: 9.35D-01 E= -1479.00647480081 Delta-E= -0.000000000535 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00647480081 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.311D-02-0.162D-01-0.161D-01 0.118D-01 0.248D+00 Coeff-Com: 0.769D+00 Coeff: -0.159D-04 0.311D-02-0.162D-01-0.161D-01 0.118D-01 0.248D+00 Coeff: 0.769D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.48D-07 DE=-5.35D-10 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.11D-01 8.58D-01 CP: 1.01D+00 9.10D-01 E= -1479.00647480093 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00647480093 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.245D-02-0.855D-02-0.110D-01-0.116D-01 0.792D-01 Coeff-Com: 0.377D+00 0.573D+00 Coeff: -0.807D-04 0.245D-02-0.855D-02-0.110D-01-0.116D-01 0.792D-01 Coeff: 0.377D+00 0.573D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.61D-07 DE=-1.26D-10 OVMax= 7.61D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00647480 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473735340028D+03 PE=-7.589695256762D+03 EE= 2.581883126079D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 12:17:11 2018, MaxMem= 3087007744 cpu: 11553.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 12:17:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48387268D+02 Leave Link 801 at Mon Mar 5 12:17:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 12:17:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 12:17:12 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 12:17:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 12:17:13 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44864 LenP2D= 96990. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 12:17:35 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 12:17:35 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 12:22:22 2018, MaxMem= 3087007744 cpu: 3439.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.87639776D-01-1.60719565D-01 1.62465770D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000055893 -0.000067288 -0.000139938 2 6 -0.000045984 0.000047155 -0.000042595 3 6 -0.000310566 0.000378801 -0.000013499 4 6 0.000139767 -0.000236359 -0.000128602 5 6 -0.000354019 0.000392521 0.000018301 6 6 0.000106158 -0.000217599 -0.000103017 7 6 -0.000142644 0.000088904 -0.000070029 8 8 0.000010836 -0.000002349 -0.000079001 9 14 0.000052151 0.000051068 0.000029208 10 1 0.000005431 -0.000005409 -0.000011157 11 6 -0.000006659 -0.000034540 -0.000031118 12 6 0.000063084 -0.000099873 0.000062099 13 6 0.000058811 -0.000013987 0.000040531 14 6 0.000040689 0.000011892 0.000027316 15 6 0.000096667 -0.000062300 0.000067998 16 6 0.000058738 -0.000007169 0.000040972 17 6 0.000115191 -0.000081937 0.000082224 18 6 0.000095711 -0.000054613 0.000067948 19 1 0.000001243 0.000004257 0.000000699 20 1 0.000008924 -0.000006771 0.000006364 21 1 0.000003794 0.000001278 0.000002477 22 1 0.000011636 -0.000009988 0.000008318 23 1 0.000009097 -0.000005760 0.000006460 24 1 0.000015154 -0.000006026 0.000009173 25 1 0.000004369 -0.000017908 0.000013088 26 6 -0.000013773 -0.000071726 -0.000007870 27 6 -0.000023509 -0.000141840 0.000070762 28 1 -0.000014530 0.000007816 -0.000004554 29 1 -0.000057618 0.000045778 0.000008771 30 1 0.000039915 -0.000033087 -0.000007920 31 1 -0.000005015 -0.000006324 -0.000004748 32 1 0.000002266 -0.000002304 0.000001313 33 1 -0.000010418 -0.000012378 0.000003985 34 1 -0.000002004 -0.000001095 -0.000002085 35 1 -0.000000371 -0.000002771 -0.000002809 36 1 -0.000060680 0.000045490 -0.000001236 37 1 0.000031245 -0.000030928 -0.000016496 38 1 -0.000001353 -0.000015796 0.000012620 39 8 0.000035440 0.000065226 0.000067260 40 1 0.000003542 0.000005145 0.000008055 41 8 -0.000013469 0.000094152 0.000012203 42 1 -0.000003138 0.000008640 -0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392521 RMS 0.000085636 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 12:22:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 300 Point Number: 264 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443252 -0.294537 -1.261021 2 6 1.557891 -0.391621 0.571896 3 6 2.574847 0.246209 1.281608 4 6 0.629544 -1.149772 1.288958 5 6 2.662610 0.132184 2.662474 6 6 0.725356 -1.276174 2.666602 7 6 1.741722 -0.634382 3.359336 8 8 -0.333852 -0.527732 -1.223284 9 14 -1.655296 0.378823 -1.313530 10 1 1.147789 0.970346 -1.794285 11 6 1.521193 -1.950528 -2.090091 12 6 3.280591 -0.069006 -1.658523 13 6 -2.315585 0.945809 0.329533 14 6 -3.477613 0.408667 0.887670 15 6 -1.627899 1.923847 1.054767 16 6 -3.938698 0.834117 2.127089 17 6 -2.082304 2.351887 2.293721 18 6 -3.241279 1.806164 2.830810 19 1 -4.028836 -0.346499 0.339847 20 1 -0.721527 2.358959 0.645035 21 1 -4.843526 0.409020 2.543650 22 1 -1.534704 3.109156 2.840773 23 1 -3.599807 2.139516 3.796806 24 1 3.284938 0.273606 -2.701511 25 1 3.800533 0.697354 -1.087349 26 6 2.963792 -2.343094 -2.409136 27 6 3.902532 -1.450377 -1.585822 28 1 1.811766 -0.726774 4.435658 29 1 3.308949 0.850321 0.770932 30 1 -0.180355 -1.634327 0.763201 31 1 3.135667 -3.401972 -2.215419 32 1 3.164162 -2.171613 -3.469006 33 1 3.934911 -1.793474 -0.546776 34 1 1.040122 -2.633042 -1.388280 35 1 0.875621 -1.910787 -2.965704 36 1 3.455507 0.646119 3.190647 37 1 -0.005361 -1.871115 3.199357 38 1 4.921608 -1.490175 -1.973297 39 8 -1.240191 1.690957 -2.220234 40 1 -1.902208 2.378307 -2.322972 41 8 -2.891263 -0.464765 -1.988084 42 1 -2.668932 -1.066449 -2.701868 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.32313 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. Point Number265 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 12:22:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443603 -0.294968 -1.261903 2 6 0 1.557038 -0.390892 0.571005 3 6 0 2.569839 0.252448 1.281631 4 6 0 0.631781 -1.153709 1.287033 5 6 0 2.656900 0.138663 2.662577 6 6 0 0.726945 -1.279799 2.664732 7 6 0 1.739459 -0.632933 3.358435 8 8 0 -0.333710 -0.527759 -1.224233 9 14 0 -1.654931 0.379179 -1.313325 10 1 0 1.148796 0.969444 -1.796551 11 6 0 1.521073 -1.951082 -2.090616 12 6 0 3.281613 -0.070677 -1.657471 13 6 0 -2.314630 0.945575 0.330185 14 6 0 -3.476951 0.408859 0.888115 15 6 0 -1.626326 1.922841 1.055875 16 6 0 -3.937743 0.833992 2.127752 17 6 0 -2.080428 2.350555 2.295054 18 6 0 -3.239718 1.805277 2.831918 19 1 0 -4.028635 -0.345723 0.339953 20 1 0 -0.719751 2.357662 0.646286 21 1 0 -4.842812 0.409234 2.544136 22 1 0 -1.532365 3.107245 2.842445 23 1 0 -3.598018 2.138385 3.798084 24 1 0 3.287907 0.272723 -2.700174 25 1 0 3.801772 0.694338 -1.084723 26 6 0 2.963540 -2.344251 -2.409298 27 6 0 3.902133 -1.452706 -1.584671 28 1 0 1.809036 -0.725162 4.434799 29 1 0 3.300738 0.861098 0.771680 30 1 0 -0.175255 -1.642096 0.760358 31 1 0 3.134684 -3.403391 -2.216358 32 1 0 3.164585 -2.171988 -3.468919 33 1 0 3.932932 -1.796177 -0.545688 34 1 0 1.039733 -2.633286 -1.388680 35 1 0 0.875532 -1.911322 -2.966245 36 1 0 3.446449 0.656830 3.191638 37 1 0 -0.001199 -1.878502 3.196789 38 1 0 4.921654 -1.493266 -1.970896 39 8 0 -1.239755 1.691747 -2.219418 40 1 0 -1.901584 2.379389 -2.321417 41 8 0 -2.891427 -0.463620 -1.987932 42 1 0 -2.669523 -1.064839 -2.702240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838918 0.000000 3 C 2.835072 1.394503 0.000000 4 C 2.809549 1.396670 2.394447 0.000000 5 C 4.130577 2.421734 1.388359 2.768295 0.000000 6 C 4.111198 2.421343 2.767130 1.386726 2.395155 7 C 4.642120 2.803859 2.405524 2.406006 1.386101 8 O 1.792890 2.610851 3.913908 2.762326 4.949259 9 Si 3.171441 3.802691 4.959691 3.786906 5.870054 10 H 1.404101 2.760888 3.465350 3.779362 4.780000 11 C 1.853505 3.085403 4.162631 3.582619 5.315071 12 C 1.893426 2.835984 3.041275 4.106663 4.370001 13 C 4.265912 4.102920 5.024312 3.742176 5.550430 14 C 5.415700 5.106977 6.061600 4.413891 6.391076 15 C 4.440184 3.965131 4.522055 3.823302 4.910276 16 C 6.459349 5.840926 6.588075 5.053543 6.652731 17 C 5.662997 4.870219 5.201352 4.544452 5.241166 18 C 6.565356 5.739665 6.210122 5.111826 6.129958 19 H 5.702097 5.590632 6.692116 4.823824 7.094053 20 H 3.918895 3.569872 3.956892 3.816663 4.515657 21 H 7.382469 6.744741 7.521030 5.830460 7.505526 22 H 6.105499 5.190454 5.235846 5.025789 5.137584 23 H 7.546033 6.586796 6.923276 5.918991 6.664252 24 H 2.406731 3.759907 4.046085 4.998753 5.401411 25 H 2.563411 2.992990 2.704173 4.369136 3.957494 26 C 2.797549 3.830935 4.529989 4.529609 5.655334 27 C 2.736586 3.357656 3.591412 4.362486 4.703421 28 H 5.724598 3.886405 3.387774 3.387922 2.146122 29 H 2.986787 2.155977 1.079221 3.383544 2.124131 30 H 2.919760 2.145276 3.375880 1.080378 3.848460 31 H 3.665109 4.396989 5.091181 4.857915 6.048010 32 H 3.369852 4.698670 5.366501 5.483710 6.572069 33 H 2.993885 2.977701 3.064960 3.830044 3.957882 34 H 2.376324 3.022632 4.218915 3.084642 5.168328 35 H 2.416627 3.910025 5.059350 4.327097 6.249748 36 H 4.975072 3.396367 2.140117 3.850705 1.082493 37 H 4.947218 3.396444 3.849548 2.138494 3.379324 38 H 3.746388 4.358569 4.376926 5.397445 5.409378 39 O 3.473368 4.466083 5.370468 4.888196 6.436604 40 H 4.411919 5.291751 6.123679 5.649922 7.116237 41 O 4.398641 5.132474 6.405327 4.859486 7.264565 42 H 4.425503 5.388150 6.712480 5.178880 7.655094 6 7 8 9 10 6 C 0.000000 7 C 1.387388 0.000000 8 O 4.100562 5.030899 0.000000 9 Si 4.924478 5.862730 1.605023 0.000000 10 H 5.013991 5.430505 2.183344 2.905651 0.000000 11 C 4.867709 5.610469 2.493330 4.015135 2.958807 12 C 5.164276 5.277659 3.669766 4.968931 2.376995 13 C 4.433236 5.300719 2.917357 1.859336 4.064345 14 C 4.866280 5.865045 3.901183 2.857792 5.377660 15 C 4.287565 4.812720 3.588201 2.827864 4.092261 16 C 5.149347 5.991416 5.106781 4.154406 6.425837 17 C 4.604072 4.962209 4.870431 4.133735 5.392272 18 C 5.027928 5.569047 5.508203 4.661367 6.432760 19 H 5.375187 6.516490 4.016501 2.982160 5.753269 20 H 4.404336 4.727275 3.460277 2.937521 3.374326 21 H 5.821475 6.713828 5.950677 5.004347 7.419890 22 H 4.937836 4.996000 5.584612 4.972704 5.768804 23 H 5.627946 6.030104 6.556500 5.744292 7.429577 24 H 6.144190 6.318595 3.991902 5.134816 2.424407 25 H 5.235474 5.075080 4.314533 5.470575 2.760554 26 C 5.646343 6.139522 3.946629 5.472522 3.827444 27 C 5.307460 5.457424 4.350610 5.857507 3.673223 28 H 2.147482 1.082546 6.054335 6.801438 6.491327 29 H 3.845972 3.370612 4.372849 5.397976 3.352373 30 H 2.138192 3.381501 2.281548 3.251947 3.887293 31 H 5.842250 6.379687 4.613386 6.169580 4.820962 32 H 6.660313 7.142299 4.469919 5.863683 4.090088 33 H 4.566376 4.626731 4.502615 6.045300 4.118826 34 H 4.284847 5.198667 2.519253 4.042504 3.627385 35 H 5.668227 6.510163 2.532019 3.792332 3.121165 36 H 3.379921 2.145955 5.932350 6.811451 5.500816 37 H 1.082462 2.146500 4.634707 5.307832 5.862315 38 H 6.255413 6.266443 5.395235 6.869492 4.508857 39 O 6.045901 6.737381 2.595672 1.648093 2.530952 40 H 6.720157 7.388640 3.480452 2.253425 3.401213 41 O 5.950298 7.075126 2.670068 1.641440 4.291119 42 H 6.355044 7.507160 2.815844 2.245812 4.420197 11 12 13 14 15 11 C 0.000000 12 C 2.612095 0.000000 13 C 5.381777 6.025071 0.000000 14 C 6.278727 7.237967 1.396546 0.000000 15 C 5.900323 5.951826 1.398369 2.396894 0.000000 16 C 7.439754 8.201551 2.424498 1.389160 2.770769 17 C 7.121025 7.087758 2.426835 2.774876 1.387341 18 C 7.810679 8.136435 2.802417 2.405127 2.402329 19 H 6.267703 7.583210 2.146010 1.083619 3.380831 20 H 5.574693 5.216804 2.153496 3.385035 1.085684 21 H 8.218945 9.159154 3.403079 2.146621 3.853792 22 H 7.697093 7.315929 3.405320 3.857734 2.145571 23 H 8.809405 9.053859 3.885383 3.387306 3.384337 24 H 2.904922 1.097812 6.405015 7.658829 6.401600 25 H 3.634784 1.088050 6.282949 7.546747 5.962853 26 C 1.528675 2.415689 6.796087 7.741606 7.161170 27 C 2.484714 1.516690 6.933005 8.001935 6.995045 28 H 6.645814 6.301793 6.053415 6.465805 5.498251 29 H 4.389567 2.601797 5.633330 6.793758 5.048171 30 H 3.331825 4.501688 3.384969 3.888950 3.860274 31 H 2.174569 3.382443 7.422493 8.239218 7.857701 32 H 2.156305 2.776787 7.360312 8.351917 7.758493 33 H 2.868424 2.153515 6.878691 7.862846 6.877605 34 H 1.090781 3.415442 5.197547 5.902447 5.817389 35 H 1.088592 3.300013 5.404206 6.259668 6.094058 36 H 6.197619 4.906149 6.439046 7.300766 5.647771 37 H 5.502657 6.132612 4.641637 4.758450 4.655617 38 H 3.433347 2.193565 7.975382 9.073510 7.981677 39 O 4.572633 4.885151 2.865764 4.038268 3.306113 40 H 5.524566 5.771410 3.042601 4.082385 3.419108 41 O 4.657601 6.194355 2.773480 3.061977 4.069451 42 H 4.326732 6.123391 3.655587 3.964136 4.913036 16 17 18 19 20 16 C 0.000000 17 C 2.403658 0.000000 18 C 1.387979 1.389065 0.000000 19 H 2.143878 3.858477 3.385127 0.000000 20 H 3.856394 2.137739 3.381175 4.283788 0.000000 21 H 1.083026 3.385489 2.145150 2.468049 4.939416 22 H 3.385899 1.082862 2.147157 4.941338 2.458725 23 H 2.146361 2.146437 1.082966 4.279591 4.273913 24 H 8.708266 7.621595 8.692678 7.947114 5.622018 25 H 8.380905 6.983282 8.133685 8.026624 5.119298 26 C 8.849505 8.343485 9.119722 7.774509 6.709039 27 C 8.970770 8.081342 9.007038 8.235694 6.392017 28 H 6.385835 5.400599 5.870456 7.140738 5.500127 29 H 7.364460 5.787582 6.921966 7.440599 4.291825 30 H 4.707132 4.682546 5.056350 4.087280 4.038261 31 H 9.319115 8.980987 9.656516 8.197389 7.499408 32 H 9.528993 9.010380 9.825186 8.341772 7.248497 33 H 8.718520 7.837455 8.707789 8.140929 6.350011 34 H 7.011603 6.938586 7.471813 5.823184 5.669783 35 H 7.526830 7.388001 8.022910 6.118243 5.815456 36 H 7.462542 5.849696 6.793611 8.063132 5.169998 37 H 4.898657 4.798046 4.918471 5.170219 4.996646 38 H 10.035135 9.055520 10.027731 9.314749 7.314693 39 O 5.187751 4.639096 5.434035 4.298780 2.987659 40 H 5.131208 4.620024 5.355098 4.362736 3.194442 41 O 4.440431 5.188571 5.338554 2.593489 4.428872 42 H 5.342542 6.081521 6.260159 3.408702 5.169888 21 22 23 24 25 21 H 0.000000 22 H 4.281041 0.000000 23 H 2.472219 2.473632 0.000000 24 H 9.676260 7.873383 9.650078 0.000000 25 H 9.379698 7.049665 8.982425 1.746854 0.000000 26 C 9.646622 8.804134 10.083633 2.652993 3.419087 27 C 9.848245 8.362193 9.905667 2.144463 2.206766 28 H 7.007749 5.328029 6.151547 7.354636 6.037474 29 H 8.346448 5.717703 7.640904 3.521380 1.930045 30 H 5.401472 5.360324 5.935918 5.256929 4.967896 31 H 10.041855 9.474239 10.593114 3.710979 4.303137 32 H 10.341081 9.474437 10.822266 2.565695 3.782357 33 H 9.561618 8.086561 9.542764 3.055849 2.551554 34 H 7.702487 7.581016 8.436830 3.901178 4.335243 35 H 8.273375 8.045176 9.064707 3.265026 4.346546 36 H 8.318198 5.560131 7.224077 5.906448 4.291262 37 H 5.394526 5.227591 5.425315 7.086619 6.278013 38 H 10.924734 9.272934 10.911224 2.513899 2.612480 39 O 6.108871 5.264191 6.478520 4.769118 5.263017 40 H 6.017137 5.227960 6.354861 5.613583 6.074296 41 O 5.010930 6.158788 6.383391 6.263677 6.852412 42 H 5.866902 7.031568 7.305954 6.105739 6.898458 26 27 28 29 30 26 C 0.000000 27 C 1.534868 0.000000 28 H 7.127131 6.414390 0.000000 29 H 4.528420 3.356747 4.261436 0.000000 30 H 4.515725 4.707454 4.275476 4.283531 0.000000 31 H 1.090089 2.189333 7.291649 5.209780 4.787347 32 H 1.092195 2.147495 8.148594 5.215441 5.414989 33 H 2.170978 1.094717 5.519353 3.032530 4.313548 34 H 2.196869 3.102501 6.176219 4.689352 2.660267 35 H 2.203949 3.358480 7.553400 5.247858 3.881264 36 H 6.372611 5.241271 2.477190 2.432932 4.930814 37 H 6.358837 6.187056 2.477865 4.928423 2.454054 38 H 2.179583 1.090980 7.163191 3.961328 5.784495 39 O 5.830353 6.060487 7.708124 5.500248 4.596383 40 H 6.781587 6.993630 8.309837 6.239920 5.352559 41 O 6.164005 6.877017 7.963305 6.907477 4.039739 42 H 5.783952 6.677279 8.432686 7.170870 4.306295 31 32 33 34 35 31 H 0.000000 32 H 1.756746 0.000000 33 H 2.451830 3.045795 0.000000 34 H 2.380531 3.009184 3.127617 0.000000 35 H 2.809336 2.358048 3.901288 1.742672 0.000000 36 H 6.769713 7.241870 4.496834 6.131596 7.150143 37 H 6.439038 7.385120 5.430498 4.762328 6.225169 38 H 2.627183 2.406663 1.760836 4.087534 4.187671 39 O 6.715367 5.990653 6.459387 4.959043 4.244325 40 H 7.669131 6.906364 7.391220 5.886277 5.151541 41 O 6.708833 6.464296 7.101242 4.529963 4.152459 42 H 6.276442 5.987520 6.984123 4.236041 3.654264 36 37 38 39 40 36 H 0.000000 37 H 4.279511 0.000000 38 H 5.783675 7.147577 0.000000 39 O 7.232641 6.604241 6.940391 0.000000 40 H 7.871623 7.224382 7.853463 0.959829 0.000000 41 O 8.261478 6.102183 7.880653 2.725291 3.028812 42 H 8.666433 6.525377 7.638349 3.142630 3.549291 41 42 41 O 0.000000 42 H 0.959657 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3819606 0.2150868 0.1597577 Leave Link 202 at Mon Mar 5 12:22:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.1890141231 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032759189 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.1857382043 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-09 GePol: Maximum weight of points = 0.20608 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.61% GePol: Cavity surface area = 390.622 Ang**2 GePol: Cavity volume = 490.423 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152838680 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.1704543363 Hartrees. Leave Link 301 at Mon Mar 5 12:22:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44868 LenP2D= 97002. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.63D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 12:22:26 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 12:22:27 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000032 0.000032 Rot= 1.000000 -0.000008 0.000003 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46459805164 Leave Link 401 at Mon Mar 5 12:22:35 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2151 1606. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-14 for 1180 1162. E= -1479.00645645481 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00645645481 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 3.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=7.81D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 E= -1479.00650533388 Delta-E= -0.000048879070 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00650533388 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.24D-04 DE=-4.89D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.09D+00 E= -1479.00650852595 Delta-E= -0.000003192065 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00650852595 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.984D-01 0.927D+00 Coeff: -0.256D-01 0.984D-01 0.927D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=4.66D-05 DE=-3.19D-06 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.09D-07 CP: 1.00D+00 1.12D+00 9.89D-01 E= -1479.00650866009 Delta-E= -0.000000134140 Rises=F Damp=F DIIS: error= 9.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00650866009 IErMin= 4 ErrMin= 9.73D-06 ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.111D+00 0.525D+00 0.584D+00 Coeff: 0.189D-02-0.111D+00 0.525D+00 0.584D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=2.52D-05 DE=-1.34D-07 OVMax= 8.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.12D+00 1.13D+00 6.61D-01 E= -1479.00650875739 Delta-E= -0.000000097305 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00650875739 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 9.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.559D-01 0.127D+00 0.233D+00 0.693D+00 Coeff: 0.312D-02-0.559D-01 0.127D+00 0.233D+00 0.693D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.12D-06 DE=-9.73D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.01D-01 8.02D-01 E= -1479.00650876142 Delta-E= -0.000000004024 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00650876142 IErMin= 6 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.128D-01 0.384D-02 0.422D-01 0.278D+00 0.687D+00 Coeff: 0.110D-02-0.128D-01 0.384D-02 0.422D-01 0.278D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.76D-06 DE=-4.02D-09 OVMax= 4.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.07D-01 8.46D-01 CP: 9.35D-01 E= -1479.00650876193 Delta-E= -0.000000000510 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00650876193 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.309D-02-0.161D-01-0.161D-01 0.117D-01 0.247D+00 Coeff-Com: 0.770D+00 Coeff: -0.151D-04 0.309D-02-0.161D-01-0.161D-01 0.117D-01 0.247D+00 Coeff: 0.770D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.39D-07 DE=-5.10D-10 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.11D-01 8.60D-01 CP: 1.01D+00 9.12D-01 E= -1479.00650876199 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00650876199 IErMin= 8 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-04 0.246D-02-0.853D-02-0.110D-01-0.117D-01 0.787D-01 Coeff-Com: 0.378D+00 0.572D+00 Coeff: -0.809D-04 0.246D-02-0.853D-02-0.110D-01-0.117D-01 0.787D-01 Coeff: 0.378D+00 0.572D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.57D-07 DE=-6.68D-11 OVMax= 7.68D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00650876 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735386435D+03 PE=-7.589897279123D+03 EE= 2.581984929590D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 12:38:44 2018, MaxMem= 3087007744 cpu: 11549.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 12:38:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46424139D+02 Leave Link 801 at Mon Mar 5 12:38:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 12:38:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 12:38:45 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 12:38:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 12:38:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44868 LenP2D= 97002. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 12:39:07 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 12:39:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 12:43:55 2018, MaxMem= 3087007744 cpu: 3445.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.88404008D-01-1.61171214D-01 1.62572895D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000058738 -0.000068426 -0.000139402 2 6 -0.000046638 0.000048228 -0.000042599 3 6 -0.000318752 0.000386298 -0.000013157 4 6 0.000144439 -0.000240241 -0.000128685 5 6 -0.000362346 0.000400147 0.000018792 6 6 0.000110509 -0.000220674 -0.000103112 7 6 -0.000144844 0.000090597 -0.000069977 8 8 0.000011849 -0.000001196 -0.000079455 9 14 0.000053817 0.000051671 0.000028658 10 1 0.000005679 -0.000005462 -0.000011243 11 6 -0.000007383 -0.000034038 -0.000032827 12 6 0.000065556 -0.000102989 0.000066765 13 6 0.000059597 -0.000014172 0.000040368 14 6 0.000041114 0.000011981 0.000027051 15 6 0.000097675 -0.000063117 0.000068084 16 6 0.000059490 -0.000007511 0.000040834 17 6 0.000116242 -0.000082875 0.000082527 18 6 0.000096805 -0.000055398 0.000068114 19 1 0.000001259 0.000004299 0.000000660 20 1 0.000009059 -0.000006868 0.000006413 21 1 0.000003851 0.000001261 0.000002463 22 1 0.000011741 -0.000010095 0.000008349 23 1 0.000009193 -0.000005840 0.000006481 24 1 0.000015744 -0.000005986 0.000009823 25 1 0.000003427 -0.000017939 0.000014040 26 6 -0.000015263 -0.000071898 -0.000011441 27 6 -0.000024695 -0.000147010 0.000071557 28 1 -0.000014672 0.000007981 -0.000004522 29 1 -0.000057815 0.000045606 0.000008581 30 1 0.000039989 -0.000033523 -0.000007980 31 1 -0.000005280 -0.000006307 -0.000005481 32 1 0.000002173 -0.000001942 0.000001146 33 1 -0.000010781 -0.000013010 0.000003839 34 1 -0.000001998 -0.000001253 -0.000002277 35 1 -0.000000529 -0.000002607 -0.000002873 36 1 -0.000061746 0.000046225 -0.000001150 37 1 0.000031914 -0.000031447 -0.000016537 38 1 -0.000001489 -0.000016325 0.000012872 39 8 0.000036311 0.000065606 0.000066969 40 1 0.000003565 0.000005184 0.000008015 41 8 -0.000012445 0.000094429 0.000011841 42 1 -0.000003060 0.000008635 -0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400147 RMS 0.000087260 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 12:43:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 300 Point Number: 265 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443603 -0.294968 -1.261903 2 6 1.557038 -0.390892 0.571005 3 6 2.569839 0.252448 1.281631 4 6 0.631781 -1.153709 1.287033 5 6 2.656900 0.138663 2.662577 6 6 0.726945 -1.279799 2.664732 7 6 1.739459 -0.632933 3.358435 8 8 -0.333710 -0.527759 -1.224233 9 14 -1.654931 0.379179 -1.313325 10 1 1.148796 0.969444 -1.796551 11 6 1.521073 -1.951082 -2.090616 12 6 3.281613 -0.070677 -1.657471 13 6 -2.314630 0.945575 0.330185 14 6 -3.476951 0.408859 0.888115 15 6 -1.626326 1.922841 1.055875 16 6 -3.937743 0.833992 2.127752 17 6 -2.080428 2.350555 2.295054 18 6 -3.239718 1.805277 2.831918 19 1 -4.028635 -0.345723 0.339953 20 1 -0.719751 2.357662 0.646286 21 1 -4.842812 0.409234 2.544136 22 1 -1.532365 3.107245 2.842445 23 1 -3.598018 2.138385 3.798084 24 1 3.287907 0.272723 -2.700174 25 1 3.801772 0.694338 -1.084723 26 6 2.963540 -2.344251 -2.409298 27 6 3.902133 -1.452706 -1.584671 28 1 1.809036 -0.725162 4.434799 29 1 3.300738 0.861098 0.771680 30 1 -0.175255 -1.642096 0.760358 31 1 3.134684 -3.403391 -2.216358 32 1 3.164585 -2.171988 -3.468919 33 1 3.932932 -1.796177 -0.545688 34 1 1.039733 -2.633286 -1.388680 35 1 0.875532 -1.911322 -2.966245 36 1 3.446449 0.656830 3.191638 37 1 -0.001199 -1.878502 3.196789 38 1 4.921654 -1.493266 -1.970896 39 8 -1.239755 1.691747 -2.219418 40 1 -1.901584 2.379389 -2.321417 41 8 -2.891427 -0.463620 -1.987932 42 1 -2.669523 -1.064839 -2.702240 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.43464 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. Point Number266 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 12:43:55 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.443962 -0.295401 -1.262767 2 6 0 1.556186 -0.390162 0.570131 3 6 0 2.564803 0.258673 1.281658 4 6 0 0.634046 -1.157627 1.285138 5 6 0 2.651162 0.145139 2.662685 6 6 0 0.728570 -1.283406 2.662891 7 6 0 1.737205 -0.631472 3.357552 8 8 0 -0.333558 -0.527772 -1.225172 9 14 0 -1.654562 0.379535 -1.313127 10 1 0 1.149832 0.968549 -1.798787 11 6 0 1.520944 -1.951622 -2.091158 12 6 0 3.282647 -0.072366 -1.656368 13 6 0 -2.313680 0.945342 0.330824 14 6 0 -3.476293 0.409048 0.888547 15 6 0 -1.624762 1.921839 1.056967 16 6 0 -3.936793 0.833863 2.128400 17 6 0 -2.078567 2.349229 2.296369 18 6 0 -3.238167 1.804392 2.833010 19 1 0 -4.028434 -0.344952 0.340046 20 1 0 -0.717985 2.356368 0.647524 21 1 0 -4.842101 0.409441 2.544609 22 1 0 -1.530045 3.105345 2.844096 23 1 0 -3.596241 2.137257 3.799344 24 1 0 3.290922 0.271873 -2.698764 25 1 0 3.802995 0.691270 -1.081984 26 6 0 2.963271 -2.345386 -2.409510 27 6 0 3.901721 -1.455066 -1.583522 28 1 0 1.806322 -0.723536 4.433958 29 1 0 3.292477 0.871825 0.772423 30 1 0 -0.170111 -1.649842 0.757563 31 1 0 3.133677 -3.404799 -2.217409 32 1 0 3.164988 -2.172284 -3.468872 33 1 0 3.930917 -1.798954 -0.544619 34 1 0 1.039345 -2.633533 -1.389109 35 1 0 0.875418 -1.911819 -2.966793 36 1 0 3.437346 0.667516 3.192625 37 1 0 0.003026 -1.885864 3.194257 38 1 0 4.921689 -1.496391 -1.968485 39 8 0 -1.239318 1.692529 -2.218619 40 1 0 -1.900961 2.380456 -2.319893 41 8 0 -2.891575 -0.462492 -1.987787 42 1 0 -2.670090 -1.063251 -2.702612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838773 0.000000 3 C 2.835027 1.394477 0.000000 4 C 2.809131 1.396631 2.394523 0.000000 5 C 4.130445 2.421633 1.388375 2.768320 0.000000 6 C 4.110806 2.421255 2.767229 1.386708 2.395224 7 C 4.641797 2.803697 2.405538 2.405971 1.386103 8 O 1.793039 2.610207 3.911929 2.763084 4.947403 9 Si 3.171581 3.801052 4.954852 3.788347 5.865261 10 H 1.404066 2.760977 3.463410 3.781171 4.778780 11 C 1.853436 3.085751 4.165445 3.579999 5.317220 12 C 1.893523 2.835307 3.042513 4.104307 4.370390 13 C 4.266011 4.100817 5.017489 3.744634 5.543244 14 C 5.416024 5.105484 6.055740 4.416633 6.384585 15 C 4.440088 3.962422 4.513209 3.825884 4.900869 16 C 6.459704 5.839456 6.581683 5.056649 6.645370 17 C 5.663014 4.867811 5.192392 4.547406 5.230921 18 C 6.565581 5.737814 6.202451 5.115027 6.120975 19 H 5.702507 5.589540 6.687433 4.826216 7.088853 20 H 3.918559 3.566689 3.947042 3.818731 4.505725 21 H 7.382920 6.743589 7.515317 5.833537 7.498852 22 H 6.105417 5.187900 5.226139 5.028576 5.126229 23 H 7.546286 6.585071 6.915654 5.922232 6.655116 24 H 2.407312 3.759425 4.046132 4.997393 5.400972 25 H 2.563442 2.991175 2.703158 4.366225 3.955695 26 C 2.797455 3.831586 4.534824 4.526199 5.659266 27 C 2.736473 3.357645 3.596319 4.358369 4.706892 28 H 5.724270 3.886240 3.387775 3.387880 2.146103 29 H 2.986875 2.155979 1.079253 3.383609 2.124253 30 H 2.919156 2.145232 3.375923 1.080407 3.848510 31 H 3.665356 4.398510 5.097854 4.854459 6.053941 32 H 3.369202 4.698696 5.370038 5.480493 6.574988 33 H 2.993551 2.977702 3.071708 3.824744 3.962836 34 H 2.376245 3.022988 4.221951 3.081259 5.170687 35 H 2.416558 3.910078 5.061066 4.325041 6.251029 36 H 4.975068 3.396310 2.140159 3.850733 1.082497 37 H 4.946810 3.396390 3.849646 2.138516 3.379373 38 H 3.746331 4.358317 4.381620 5.393024 5.412731 39 O 3.473545 4.464254 5.364626 4.889703 6.430970 40 H 4.412056 5.289653 6.116876 5.651596 7.109469 41 O 4.398915 5.131349 6.401672 4.860582 7.260719 42 H 4.425853 5.387513 6.710141 5.179611 7.652604 6 7 8 9 10 6 C 0.000000 7 C 1.387413 0.000000 8 O 4.100748 5.029928 0.000000 9 Si 4.924775 5.860159 1.604990 0.000000 10 H 5.015509 5.430737 2.183680 2.906445 0.000000 11 C 4.865732 5.610527 2.493282 4.015402 2.958141 12 C 5.161969 5.276399 3.670186 4.969714 2.377538 13 C 4.434089 5.296895 2.917545 1.859341 4.065918 14 C 4.867605 5.861675 3.901566 2.857787 5.379204 15 C 4.288445 4.807797 3.588309 2.827886 4.094199 16 C 5.151128 5.987676 5.107230 4.154408 6.427650 17 C 4.605474 4.956894 4.870671 4.133756 5.394362 18 C 5.029756 5.564432 5.508592 4.661382 6.434805 19 H 5.376373 6.513833 4.016894 2.982135 5.754504 20 H 4.404790 4.722224 3.460208 2.937550 3.376273 21 H 5.823409 6.710561 5.951182 5.004341 7.421654 22 H 4.939161 4.990226 5.584806 4.972731 5.770962 23 H 5.629960 6.025503 6.556923 5.744307 7.431699 24 H 6.142628 6.317360 3.993466 5.137061 2.424786 25 H 5.232161 5.072141 4.314816 5.471337 2.762239 26 C 5.643664 6.140012 3.946576 5.472808 3.826710 27 C 5.303808 5.456891 4.350388 5.857572 3.673301 28 H 2.147482 1.082544 6.053359 6.798784 6.491628 29 H 3.846103 3.370707 4.370056 5.391203 3.348344 30 H 2.138265 3.381549 2.284074 3.257257 3.890134 31 H 5.839707 6.381353 4.613409 6.169776 4.820483 32 H 6.657684 7.142320 4.469724 5.864049 4.088382 33 H 4.561681 4.626265 4.501644 6.044335 4.119034 34 H 4.282304 5.198658 2.519121 4.042460 3.626987 35 H 5.666551 6.509939 2.531887 3.792849 3.120265 36 H 3.379967 2.145938 5.930039 6.805311 5.498867 37 H 1.082460 2.146518 4.635629 5.310004 5.864582 38 H 6.251180 6.265437 5.395217 6.869910 4.509061 39 O 6.046314 6.734564 2.595588 1.648119 2.531490 40 H 6.720599 7.385211 3.480367 2.253436 3.401818 41 O 5.950475 7.072963 2.670073 1.641455 4.291452 42 H 6.355154 7.505749 2.815839 2.245795 4.420058 11 12 13 14 15 11 C 0.000000 12 C 2.612325 0.000000 13 C 5.381704 6.025242 0.000000 14 C 6.278836 7.238206 1.396545 0.000000 15 C 5.899987 5.951614 1.398370 2.396888 0.000000 16 C 7.439791 8.201588 2.424501 1.389160 2.770767 17 C 7.120687 7.087374 2.426838 2.774871 1.387342 18 C 7.810519 8.136200 2.802424 2.405125 2.402332 19 H 6.267993 7.583659 2.146002 1.083617 3.380821 20 H 5.574222 5.216486 2.153494 3.385028 1.085681 21 H 8.219081 9.159251 3.403080 2.146619 3.853790 22 H 7.696634 7.315328 3.405324 3.857729 2.145574 23 H 8.809229 9.053526 3.885390 3.387305 3.384341 24 H 2.906189 1.097797 6.406523 7.660472 6.402488 25 H 3.634703 1.088034 6.282857 7.546567 5.962378 26 C 1.528629 2.415749 6.795920 7.741580 7.160706 27 C 2.484423 1.516713 6.932380 8.001321 6.994118 28 H 6.645809 6.300447 6.049403 6.462098 5.493124 29 H 4.394347 2.605882 5.624003 6.785566 5.036143 30 H 3.326552 4.498559 3.392931 3.897054 3.868147 31 H 2.174528 3.382613 7.422326 8.239181 7.857312 32 H 2.156309 2.776449 7.360237 8.352065 7.758013 33 H 2.867588 2.153450 6.876958 7.861043 6.875678 34 H 1.090786 3.415174 5.197047 5.902203 5.816542 35 H 1.088588 3.300841 5.404441 6.259988 6.094134 36 H 6.200875 4.907555 6.429727 7.292050 5.635539 37 H 5.499455 6.129702 4.645655 4.763253 4.660076 38 H 3.433272 2.193564 7.974926 9.073006 7.980832 39 O 4.573305 4.886629 2.865694 4.038052 3.306147 40 H 5.525273 5.772901 3.042398 4.081937 3.419035 41 O 4.658166 6.195406 2.773430 3.061825 4.069444 42 H 4.327568 6.124668 3.655572 3.964095 4.913034 16 17 18 19 20 16 C 0.000000 17 C 2.403654 0.000000 18 C 1.387977 1.389066 0.000000 19 H 2.143878 3.858470 3.385125 0.000000 20 H 3.856390 2.137738 3.381175 4.283776 0.000000 21 H 1.083027 3.385487 2.145150 2.468048 4.939412 22 H 3.385895 1.082863 2.147157 4.941331 2.458727 23 H 2.146361 2.146439 1.082967 4.279590 4.273914 24 H 8.709605 7.622216 8.693570 7.949076 5.622642 25 H 8.380406 6.982468 8.132907 8.026655 5.118887 26 C 8.849358 8.342951 9.119348 7.774685 6.708471 27 C 8.969942 8.080226 9.005988 8.235279 6.391109 28 H 6.381571 5.394768 5.865179 7.137773 5.494999 29 H 7.355437 5.775227 6.911224 7.433924 4.278232 30 H 4.715494 4.690704 5.064799 4.094352 4.044996 31 H 9.319005 8.980563 9.656231 8.197504 7.498946 32 H 9.528991 9.009825 9.824870 8.342201 7.247819 33 H 8.716514 7.835338 8.705645 8.139288 6.348243 34 H 7.011252 6.937726 7.471183 5.823226 5.668791 35 H 7.527093 7.388059 8.023062 6.118661 5.815465 36 H 7.452393 5.835814 6.781171 8.056064 5.157183 37 H 4.904604 4.803670 4.924817 5.174321 5.000224 38 H 10.034304 9.054355 10.026604 9.314496 7.313903 39 O 5.187510 4.639042 5.433863 4.298519 2.987849 40 H 5.130680 4.619783 5.354660 4.362254 3.194617 41 O 4.440272 5.188521 5.338443 2.593275 4.428919 42 H 5.342495 6.081507 6.260128 3.408639 5.169905 21 22 23 24 25 21 H 0.000000 22 H 4.281040 0.000000 23 H 2.472221 2.473632 0.000000 24 H 9.677704 7.873601 9.650807 0.000000 25 H 9.379194 7.048629 8.981477 1.747024 0.000000 26 C 9.646564 8.803450 10.083211 2.653501 3.418880 27 C 9.847450 8.360935 9.904517 2.144564 2.206365 28 H 7.003913 5.321591 6.146101 7.353271 6.034400 29 H 8.338213 5.704135 7.630072 3.522654 1.931852 30 H 5.409406 5.367946 5.944151 5.255277 4.964907 31 H 10.041826 9.473706 10.592804 3.711380 4.302901 32 H 10.341215 9.473662 10.821891 2.565702 3.782093 33 H 9.559611 8.084407 9.540539 3.055856 2.550753 34 H 7.702287 7.580007 8.436180 3.902074 4.334328 35 H 8.273682 8.045161 9.064841 3.267263 4.347330 36 H 8.308776 5.544317 7.211074 5.906475 4.290285 37 H 5.400530 5.233076 5.431976 7.084757 6.274361 38 H 10.923910 9.271558 10.909921 2.513854 2.612129 39 O 6.108576 5.264186 6.478329 4.771989 5.264919 40 H 6.016527 5.227794 6.354383 5.616522 6.076255 41 O 5.010732 6.158759 6.383270 6.266422 6.853386 42 H 5.866837 7.031562 7.305918 6.108702 6.899682 26 27 28 29 30 26 C 0.000000 27 C 1.534801 0.000000 28 H 7.127551 6.413727 0.000000 29 H 4.536907 3.366910 4.261534 0.000000 30 H 4.509125 4.700896 4.275536 4.283520 0.000000 31 H 1.090091 2.189329 7.293265 5.220520 4.779680 32 H 1.092201 2.147491 8.148593 5.222206 5.409120 33 H 2.170886 1.094729 5.518755 3.045533 4.305384 34 H 2.196756 3.101576 6.176119 4.694290 2.653041 35 H 2.204013 3.358655 7.553125 5.250960 3.877188 36 H 6.378577 5.247150 2.477130 2.433127 4.930864 37 H 6.354243 6.181632 2.477850 4.928551 2.454213 38 H 2.179610 1.090981 7.161989 3.971821 5.777656 39 O 5.831205 6.061434 7.705197 5.491544 4.601338 40 H 6.782504 6.994611 8.306215 6.229782 5.358160 41 O 6.164605 6.877317 7.960979 6.902294 4.043899 42 H 5.784854 6.677917 8.431150 7.167468 4.308920 31 32 33 34 35 31 H 0.000000 32 H 1.756768 0.000000 33 H 2.452051 3.045862 0.000000 34 H 2.380580 3.009406 3.125839 0.000000 35 H 2.808968 2.358401 3.900735 1.742650 0.000000 36 H 6.778232 7.246667 4.504896 6.135114 7.152263 37 H 6.433837 7.380876 5.423566 4.758172 6.222561 38 H 2.626970 2.407071 1.760843 4.086730 4.188258 39 O 6.716088 5.991479 6.459416 4.959355 4.245373 40 H 7.669893 6.907346 7.391202 5.886582 5.152706 41 O 6.709214 6.465211 7.100370 4.530339 4.153220 42 H 6.277100 5.988760 6.983658 4.236861 3.655200 36 37 38 39 40 36 H 0.000000 37 H 4.279521 0.000000 38 H 5.789890 7.141347 0.000000 39 O 7.225192 6.606628 6.941886 0.000000 40 H 7.862540 7.227206 7.855061 0.959829 0.000000 41 O 8.256442 6.103957 7.881396 2.725316 3.028854 42 H 8.663149 6.526508 7.639481 3.142560 3.549246 41 42 41 O 0.000000 42 H 0.959657 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3820121 0.2151381 0.1598235 Leave Link 202 at Mon Mar 5 12:43:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.2886731801 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032768558 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.2853963243 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3474 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-09 GePol: Maximum weight of points = 0.20605 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.61% GePol: Cavity surface area = 390.668 Ang**2 GePol: Cavity volume = 490.454 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152843429 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.2701119814 Hartrees. Leave Link 301 at Mon Mar 5 12:43:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44868 LenP2D= 97002. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.64D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 12:43:59 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 12:43:59 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000032 0.000031 Rot= 1.000000 -0.000008 0.000004 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46466746666 Leave Link 401 at Mon Mar 5 12:44:07 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2384 747. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2693. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-14 for 1239 1162. E= -1479.00649087847 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00649087847 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 3.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=7.79D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 E= -1479.00653984909 Delta-E= -0.000048970619 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00653984909 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.25D-04 DE=-4.90D-05 OVMax= 4.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 1.00D+00 1.09D+00 E= -1479.00654304490 Delta-E= -0.000003195812 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00654304490 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.102D+00 0.924D+00 Coeff: -0.260D-01 0.102D+00 0.924D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=4.69D-05 DE=-3.20D-06 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.13D-07 CP: 1.00D+00 1.12D+00 9.86D-01 E= -1479.00654317929 Delta-E= -0.000000134392 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00654317929 IErMin= 4 ErrMin= 9.70D-06 ErrMax= 9.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.111D+00 0.524D+00 0.585D+00 Coeff: 0.188D-02-0.111D+00 0.524D+00 0.585D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=2.56D-05 DE=-1.34D-07 OVMax= 8.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.61D-01 E= -1479.00654327802 Delta-E= -0.000000098733 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00654327802 IErMin= 5 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 9.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.560D-01 0.127D+00 0.232D+00 0.694D+00 Coeff: 0.313D-02-0.560D-01 0.127D+00 0.232D+00 0.694D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=4.13D-06 DE=-9.87D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.01D-01 8.03D-01 E= -1479.00654328203 Delta-E= -0.000000004005 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00654328203 IErMin= 6 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.129D-01 0.388D-02 0.419D-01 0.279D+00 0.687D+00 Coeff: 0.110D-02-0.129D-01 0.388D-02 0.419D-01 0.279D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.74D-06 DE=-4.01D-09 OVMax= 5.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.06D-01 8.47D-01 CP: 9.35D-01 E= -1479.00654328243 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00654328243 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.308D-02-0.161D-01-0.160D-01 0.118D-01 0.246D+00 Coeff-Com: 0.771D+00 Coeff: -0.140D-04 0.308D-02-0.161D-01-0.160D-01 0.118D-01 0.246D+00 Coeff: 0.771D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=5.28D-07 DE=-4.01D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.10D-01 8.61D-01 CP: 1.01D+00 9.14D-01 E= -1479.00654328244 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00654328244 IErMin= 8 ErrMin= 6.53D-08 ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-04 0.246D-02-0.851D-02-0.110D-01-0.118D-01 0.783D-01 Coeff-Com: 0.379D+00 0.572D+00 Coeff: -0.811D-04 0.246D-02-0.851D-02-0.110D-01-0.118D-01 0.783D-01 Coeff: 0.379D+00 0.572D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.53D-07 DE=-8.64D-12 OVMax= 7.75D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00654328 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735427658D+03 PE=-7.590098323113D+03 EE= 2.582086240191D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 13:00:19 2018, MaxMem= 3087007744 cpu: 11597.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 13:00:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.42778084D+02 Leave Link 801 at Mon Mar 5 13:00:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 13:00:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 13:00:20 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 13:00:20 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 13:00:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44868 LenP2D= 97002. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 13:00:42 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 13:00:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 13:05:29 2018, MaxMem= 3087007744 cpu: 3439.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.89158376D-01-1.61640746D-01 1.62667640D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000060651 -0.000069950 -0.000139036 2 6 -0.000047144 0.000048708 -0.000042175 3 6 -0.000327874 0.000391112 -0.000011938 4 6 0.000148938 -0.000243574 -0.000128403 5 6 -0.000370710 0.000406476 0.000019121 6 6 0.000115006 -0.000222704 -0.000102656 7 6 -0.000147096 0.000092697 -0.000070311 8 8 0.000012796 -0.000000138 -0.000080023 9 14 0.000055364 0.000052372 0.000028056 10 1 0.000005881 -0.000005499 -0.000011324 11 6 -0.000008123 -0.000033717 -0.000034554 12 6 0.000067181 -0.000105696 0.000071172 13 6 0.000060637 -0.000014554 0.000040321 14 6 0.000041584 0.000012043 0.000026751 15 6 0.000098891 -0.000064173 0.000068277 16 6 0.000060165 -0.000007769 0.000040642 17 6 0.000117405 -0.000083946 0.000082898 18 6 0.000097823 -0.000056145 0.000068212 19 1 0.000001301 0.000004368 0.000000624 20 1 0.000009218 -0.000007008 0.000006483 21 1 0.000003911 0.000001265 0.000002436 22 1 0.000011857 -0.000010236 0.000008387 23 1 0.000009280 -0.000005914 0.000006497 24 1 0.000016272 -0.000005937 0.000010528 25 1 0.000002497 -0.000016848 0.000014086 26 6 -0.000016485 -0.000071905 -0.000014692 27 6 -0.000026134 -0.000151327 0.000072803 28 1 -0.000014853 0.000008216 -0.000004501 29 1 -0.000055415 0.000045657 0.000007541 30 1 0.000039379 -0.000033407 -0.000008042 31 1 -0.000005486 -0.000006302 -0.000006151 32 1 0.000002113 -0.000001589 0.000001029 33 1 -0.000011154 -0.000013567 0.000003740 34 1 -0.000001807 -0.000001863 -0.000002685 35 1 -0.000000654 -0.000002469 -0.000002966 36 1 -0.000062903 0.000047060 -0.000001155 37 1 0.000033020 -0.000031649 -0.000016738 38 1 -0.000001610 -0.000016785 0.000013155 39 8 0.000037105 0.000066077 0.000066735 40 1 0.000003615 0.000005202 0.000007987 41 8 -0.000011453 0.000094750 0.000011420 42 1 -0.000002988 0.000008668 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406476 RMS 0.000088708 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 13:05:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 300 Point Number: 266 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.443962 -0.295401 -1.262767 2 6 1.556186 -0.390162 0.570131 3 6 2.564803 0.258673 1.281658 4 6 0.634046 -1.157627 1.285138 5 6 2.651162 0.145139 2.662685 6 6 0.728570 -1.283406 2.662891 7 6 1.737205 -0.631472 3.357552 8 8 -0.333558 -0.527772 -1.225172 9 14 -1.654562 0.379535 -1.313127 10 1 1.149832 0.968549 -1.798787 11 6 1.520944 -1.951622 -2.091158 12 6 3.282647 -0.072366 -1.656368 13 6 -2.313680 0.945342 0.330824 14 6 -3.476293 0.409048 0.888547 15 6 -1.624762 1.921839 1.056967 16 6 -3.936793 0.833863 2.128400 17 6 -2.078567 2.349229 2.296369 18 6 -3.238167 1.804392 2.833010 19 1 -4.028434 -0.344952 0.340046 20 1 -0.717985 2.356368 0.647524 21 1 -4.842101 0.409441 2.544609 22 1 -1.530045 3.105345 2.844096 23 1 -3.596241 2.137257 3.799344 24 1 3.290922 0.271873 -2.698764 25 1 3.802995 0.691270 -1.081984 26 6 2.963271 -2.345386 -2.409510 27 6 3.901721 -1.455066 -1.583522 28 1 1.806322 -0.723536 4.433958 29 1 3.292477 0.871825 0.772423 30 1 -0.170111 -1.649842 0.757563 31 1 3.133677 -3.404799 -2.217409 32 1 3.164988 -2.172284 -3.468872 33 1 3.930917 -1.798954 -0.544619 34 1 1.039345 -2.633533 -1.389109 35 1 0.875418 -1.911819 -2.966793 36 1 3.437346 0.667516 3.192625 37 1 0.003026 -1.885864 3.194257 38 1 4.921689 -1.496391 -1.968485 39 8 -1.239318 1.692529 -2.218619 40 1 -1.900961 2.380456 -2.319893 41 8 -2.891575 -0.462492 -1.987787 42 1 -2.670090 -1.063251 -2.702612 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.54615 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. Point Number267 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 13:05:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444323 -0.295840 -1.263617 2 6 0 1.555332 -0.389440 0.569269 3 6 0 2.559744 0.264869 1.281685 4 6 0 0.636334 -1.161524 1.283271 5 6 0 2.645383 0.151623 2.662797 6 6 0 0.730229 -1.286992 2.661076 7 6 0 1.734946 -0.629985 3.356685 8 8 0 -0.333398 -0.527777 -1.226106 9 14 0 -1.654187 0.379890 -1.312937 10 1 0 1.150886 0.967657 -1.800993 11 6 0 1.520808 -1.952153 -2.091722 12 6 0 3.283679 -0.074066 -1.655228 13 6 0 -2.312728 0.945106 0.331453 14 6 0 -3.475635 0.409235 0.888967 15 6 0 -1.623196 1.920831 1.058051 16 6 0 -3.935845 0.833732 2.129036 17 6 0 -2.076709 2.347901 2.297673 18 6 0 -3.236622 1.803507 2.834089 19 1 0 -4.028231 -0.344182 0.340128 20 1 0 -0.716213 2.355065 0.648757 21 1 0 -4.841391 0.409645 2.545070 22 1 0 -1.527731 3.103443 2.845736 23 1 0 -3.594472 2.136131 3.800588 24 1 0 3.293953 0.271025 -2.697307 25 1 0 3.804166 0.688204 -1.079189 26 6 0 2.962994 -2.346499 -2.409762 27 6 0 3.901295 -1.457445 -1.582364 28 1 0 1.803607 -0.721873 4.433133 29 1 0 3.284224 0.882424 0.773151 30 1 0 -0.164948 -1.657534 0.754819 31 1 0 3.132662 -3.406194 -2.218554 32 1 0 3.165388 -2.172502 -3.468854 33 1 0 3.928857 -1.801784 -0.543553 34 1 0 1.038962 -2.633802 -1.389579 35 1 0 0.875292 -1.912285 -2.967356 36 1 0 3.428181 0.678198 3.193605 37 1 0 0.007317 -1.893203 3.191758 38 1 0 4.921716 -1.499538 -1.966043 39 8 0 -1.238876 1.693307 -2.217833 40 1 0 -1.900336 2.381514 -2.318393 41 8 0 -2.891709 -0.461373 -1.987651 42 1 0 -2.670638 -1.061676 -2.702986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838628 0.000000 3 C 2.834982 1.394453 0.000000 4 C 2.808717 1.396592 2.394599 0.000000 5 C 4.130314 2.421533 1.388391 2.768344 0.000000 6 C 4.110417 2.421168 2.767330 1.386689 2.395293 7 C 4.641477 2.803536 2.405552 2.405937 1.386106 8 O 1.793180 2.609561 3.909933 2.763871 4.945532 9 Si 3.171720 3.799419 4.950001 3.789820 5.860450 10 H 1.404031 2.761056 3.461459 3.782969 4.777536 11 C 1.853370 3.086120 4.168267 3.577424 5.319398 12 C 1.893613 2.834612 3.043750 4.101923 4.370777 13 C 4.266102 4.098714 5.010653 3.747107 5.536032 14 C 5.416340 5.103991 6.049865 4.419395 6.378064 15 C 4.439983 3.959710 4.504355 3.828461 4.891429 16 C 6.460050 5.837984 6.575278 5.059762 6.637977 17 C 5.663022 4.865402 5.183430 4.550349 5.220643 18 C 6.565797 5.735961 6.194773 5.118225 6.111959 19 H 5.702910 5.588446 6.682731 4.828637 7.083625 20 H 3.918213 3.563502 3.937183 3.820784 4.495758 21 H 7.383361 6.742433 7.509588 5.836625 7.492145 22 H 6.105327 5.185347 5.216437 5.031344 5.114841 23 H 7.546530 6.583344 6.908029 5.925465 6.645949 24 H 2.407890 3.758927 4.046168 4.996012 5.400520 25 H 2.563438 2.989312 2.702134 4.363241 3.953879 26 C 2.797358 3.832260 4.539674 4.522831 5.663245 27 C 2.736354 3.357633 3.601237 4.354240 4.710394 28 H 5.723946 3.886078 3.387776 3.387839 2.146084 29 H 2.986966 2.155985 1.079283 3.383676 2.124370 30 H 2.918569 2.145193 3.375969 1.080435 3.848557 31 H 3.665610 4.400083 5.104568 4.851080 6.059958 32 H 3.368530 4.698726 5.373566 5.477306 6.577926 33 H 2.993203 2.977701 3.078477 3.819414 3.967844 34 H 2.376184 3.023389 4.225012 3.077960 5.173097 35 H 2.416488 3.910144 5.062779 4.323028 6.252325 36 H 4.975065 3.396256 2.140202 3.850762 1.082502 37 H 4.946405 3.396337 3.849745 2.138537 3.379424 38 H 3.746272 4.358058 4.386318 5.388580 5.416105 39 O 3.473729 4.462440 5.358785 4.891237 6.425326 40 H 4.412202 5.287572 6.110079 5.653299 7.102692 41 O 4.399182 5.130223 6.397994 4.861710 7.256846 42 H 4.426194 5.386871 6.707773 5.180374 7.650085 6 7 8 9 10 6 C 0.000000 7 C 1.387438 0.000000 8 O 4.100963 5.028963 0.000000 9 Si 4.925111 5.857597 1.604956 0.000000 10 H 5.017016 5.430951 2.184014 2.907250 0.000000 11 C 4.863800 5.610626 2.493234 4.015659 2.957474 12 C 5.159629 5.275120 3.670592 4.970489 2.378075 13 C 4.434974 5.293072 2.917726 1.859346 4.067487 14 C 4.868968 5.858308 3.901946 2.857782 5.380745 15 C 4.289339 4.802865 3.588403 2.827905 4.096120 16 C 5.152939 5.983934 5.107672 4.154410 6.429455 17 C 4.606887 4.951568 4.870901 4.133775 5.396434 18 C 5.031602 5.559809 5.508972 4.661396 6.436835 19 H 5.377605 6.511184 4.017286 2.982112 5.755742 20 H 4.405247 4.717158 3.460121 2.937577 3.378200 21 H 5.825375 6.707292 5.951683 5.004336 7.423410 22 H 4.940486 4.984438 5.584988 4.972756 5.773098 23 H 5.631988 6.020892 6.557337 5.744322 7.433805 24 H 6.141040 6.316102 3.995021 5.139302 2.425163 25 H 5.228774 5.069150 4.315047 5.472049 2.763873 26 C 5.641028 6.140557 3.946516 5.473078 3.825959 27 C 5.300142 5.456370 4.350152 5.857625 3.673373 28 H 2.147483 1.082542 6.052392 6.796142 6.491909 29 H 3.846234 3.370800 4.367251 5.384441 3.344341 30 H 2.138332 3.381592 2.286654 3.262598 3.892970 31 H 5.837251 6.383122 4.613438 6.169968 4.819997 32 H 6.655087 7.142375 4.469513 5.864383 4.086635 33 H 4.556959 4.625820 4.500643 6.043346 4.119233 34 H 4.279839 5.198721 2.519014 4.042433 3.626609 35 H 5.664917 6.509746 2.531747 3.793340 3.119362 36 H 3.380015 2.145923 5.927706 6.799146 5.496896 37 H 1.082459 2.146537 4.636593 5.312234 5.866841 38 H 6.246917 6.264429 5.395188 6.870320 4.509263 39 O 6.046760 6.731757 2.595502 1.648145 2.532052 40 H 6.721080 7.381796 3.480282 2.253448 3.402448 41 O 5.950693 7.070806 2.670078 1.641470 4.291799 42 H 6.355299 7.504342 2.815833 2.245778 4.419935 11 12 13 14 15 11 C 0.000000 12 C 2.612557 0.000000 13 C 5.381624 6.025395 0.000000 14 C 6.278941 7.238428 1.396543 0.000000 15 C 5.899647 5.951380 1.398370 2.396882 0.000000 16 C 7.439826 8.201602 2.424504 1.389159 2.770765 17 C 7.120349 7.086967 2.426841 2.774864 1.387345 18 C 7.810360 8.135943 2.802430 2.405124 2.402336 19 H 6.268277 7.584091 2.145994 1.083616 3.380812 20 H 5.573743 5.216144 2.153492 3.385021 1.085679 21 H 8.219216 9.159325 3.403080 2.146617 3.853789 22 H 7.696177 7.314705 3.405328 3.857724 2.145578 23 H 8.809056 9.053168 3.885397 3.387304 3.384345 24 H 2.907456 1.097781 6.408014 7.662101 6.403353 25 H 3.634616 1.088018 6.282699 7.546322 5.961831 26 C 1.528581 2.415805 6.795746 7.741552 7.160236 27 C 2.484130 1.516739 6.931741 8.000692 6.993179 28 H 6.645848 6.299080 6.045396 6.458399 5.487991 29 H 4.399087 2.609961 5.614704 6.777390 5.024165 30 H 3.321350 4.495411 3.400872 3.905148 3.875969 31 H 2.174488 3.382783 7.422171 8.239162 7.856942 32 H 2.156315 2.776089 7.360134 8.352196 7.757499 33 H 2.866730 2.153390 6.875203 7.859212 6.873739 34 H 1.090791 3.414905 5.196572 5.901985 5.815725 35 H 1.088584 3.301675 5.404655 6.260291 6.094187 36 H 6.204152 4.908967 6.420373 7.283295 5.623269 37 H 5.496298 6.126751 4.649726 4.768126 4.664562 38 H 3.433196 2.193569 7.974457 9.072487 7.979972 39 O 4.573963 4.888112 2.865627 4.037838 3.306188 40 H 5.525964 5.774398 3.042206 4.081496 3.418977 41 O 4.658708 6.196445 2.773382 3.061676 4.069437 42 H 4.328373 6.125934 3.655556 3.964054 4.913031 16 17 18 19 20 16 C 0.000000 17 C 2.403650 0.000000 18 C 1.387975 1.389066 0.000000 19 H 2.143877 3.858462 3.385122 0.000000 20 H 3.856386 2.137738 3.381176 4.283766 0.000000 21 H 1.083027 3.385485 2.145150 2.468047 4.939409 22 H 3.385891 1.082864 2.147155 4.941325 2.458729 23 H 2.146361 2.146441 1.082967 4.279589 4.273915 24 H 8.710925 7.622811 8.694438 7.951030 5.623238 25 H 8.379837 6.981582 8.132057 8.026626 5.118404 26 C 8.849211 8.342418 9.118978 7.774856 6.707892 27 C 8.969100 8.079101 9.004928 8.234848 6.390189 28 H 6.377309 5.388929 5.859897 7.134821 5.489858 29 H 7.346441 5.762933 6.900528 7.427252 4.264697 30 H 4.723828 4.698802 5.073199 4.101441 4.051678 31 H 9.318922 8.980171 9.655981 8.197632 7.498495 32 H 9.528974 9.009243 9.824534 8.342617 7.247098 33 H 8.714483 7.833216 8.703486 8.137613 6.346469 34 H 7.010931 6.936901 7.470589 5.823289 5.667826 35 H 7.527341 7.388100 8.023198 6.119063 5.815448 36 H 7.442203 5.821892 6.768691 8.048955 5.144331 37 H 4.910609 4.809316 4.931200 5.178505 5.003811 38 H 10.033455 9.053177 10.025460 9.314227 7.313098 39 O 5.187271 4.638992 5.433695 4.298258 2.988049 40 H 5.130161 4.619556 5.354233 4.361775 3.194812 41 O 4.440116 5.188472 5.338335 2.593062 4.428968 42 H 5.342448 6.081493 6.260096 3.408577 5.169921 21 22 23 24 25 21 H 0.000000 22 H 4.281039 0.000000 23 H 2.472223 2.473631 0.000000 24 H 9.679130 7.873790 9.651511 0.000000 25 H 9.378620 7.047521 8.980455 1.747186 0.000000 26 C 9.646508 8.802769 10.082796 2.653988 3.418687 27 C 9.846639 8.359671 9.903357 2.144661 2.205999 28 H 7.000080 5.315138 6.140647 7.351881 6.031273 29 H 8.329997 5.690646 7.619292 3.523916 1.933708 30 H 5.417320 5.375502 5.952331 5.253619 4.961848 31 H 10.041826 9.473209 10.592534 3.711760 4.302693 32 H 10.341339 9.472858 10.821498 2.565666 3.781822 33 H 9.557576 8.082258 9.538302 3.055863 2.549999 34 H 7.702116 7.579036 8.435568 3.902968 4.333408 35 H 8.273975 8.045128 9.064961 3.269510 4.348106 36 H 8.299310 5.528463 7.198031 5.906492 4.289317 37 H 5.406597 5.238566 5.438666 7.082863 6.270623 38 H 10.923067 9.270169 10.908602 2.513812 2.611827 39 O 6.108285 5.264185 6.478141 4.774864 5.266785 40 H 6.015924 5.227642 6.353915 5.619465 6.078180 41 O 5.010538 6.158732 6.383151 6.269166 6.854311 42 H 5.866774 7.031555 7.305882 6.111667 6.900861 26 27 28 29 30 26 C 0.000000 27 C 1.534736 0.000000 28 H 7.128030 6.413078 0.000000 29 H 4.545335 3.377013 4.261627 0.000000 30 H 4.502584 4.694336 4.275590 4.283516 0.000000 31 H 1.090092 2.189328 7.294992 5.231206 4.772105 32 H 1.092206 2.147489 8.148631 5.228892 5.403309 33 H 2.170793 1.094741 5.518179 3.058469 4.297186 34 H 2.196637 3.100634 6.176094 4.699197 2.645929 35 H 2.204076 3.358836 7.552886 5.254022 3.873187 36 H 6.384584 5.253065 2.477069 2.433317 4.930913 37 H 6.349687 6.176179 2.477838 4.928679 2.454361 38 H 2.179639 1.090982 7.160784 3.982250 5.770806 39 O 5.832031 6.062378 7.702282 5.482878 4.606312 40 H 6.783394 6.995590 8.302608 6.219693 5.363778 41 O 6.165178 6.877595 7.958663 6.897098 4.048107 42 H 5.785720 6.678528 8.429622 7.164038 4.311605 31 32 33 34 35 31 H 0.000000 32 H 1.756792 0.000000 33 H 2.452282 3.045933 0.000000 34 H 2.380624 3.009630 3.124021 0.000000 35 H 2.808592 2.358762 3.900166 1.742629 0.000000 36 H 6.786830 7.251477 4.513018 6.138672 7.154389 37 H 6.428717 7.376664 5.416583 4.754096 6.220002 38 H 2.626750 2.407490 1.760853 4.085909 4.188859 39 O 6.716790 5.992252 6.459438 4.959680 4.246385 40 H 7.670633 6.908270 7.391179 5.886897 5.153831 41 O 6.709571 6.466093 7.099453 4.530707 4.153945 42 H 6.277717 5.989966 6.983140 4.237658 3.656097 36 37 38 39 40 36 H 0.000000 37 H 4.279534 0.000000 38 H 5.796133 7.135069 0.000000 39 O 7.217724 6.609064 6.943383 0.000000 40 H 7.853439 7.230083 7.856661 0.959828 0.000000 41 O 8.251366 6.105797 7.882123 2.725341 3.028897 42 H 8.659824 6.527701 7.640593 3.142491 3.549202 41 42 41 O 0.000000 42 H 0.959656 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3820632 0.2151900 0.1598892 Leave Link 202 at Mon Mar 5 13:05:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.3890503042 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032777763 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.3857725279 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3470 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-11 GePol: Maximum weight of points = 0.20603 GePol: Number of points with low weight = 189 GePol: Fraction of low-weight points (<1% of avg) = 5.45% GePol: Cavity surface area = 390.715 Ang**2 GePol: Cavity volume = 490.486 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152850361 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.3704874918 Hartrees. Leave Link 301 at Mon Mar 5 13:05:31 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44881 LenP2D= 97016. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.66D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 13:05:34 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 13:05:34 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000032 0.000031 Rot= 1.000000 -0.000007 0.000005 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46473596843 Leave Link 401 at Mon Mar 5 13:05:42 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2826. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 2203 81. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1988. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-14 for 1239 1162. E= -1479.00652588112 DIIS: error= 2.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00652588112 IErMin= 1 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 3.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=7.77D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00657481047 Delta-E= -0.000048929343 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00657481047 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.25D-04 DE=-4.89D-05 OVMax= 4.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1479.00657800107 Delta-E= -0.000003190602 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00657800107 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.105D+00 0.921D+00 Coeff: -0.263D-01 0.105D+00 0.921D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=4.70D-05 DE=-3.19D-06 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.12D+00 9.83D-01 E= -1479.00657813533 Delta-E= -0.000000134263 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00657813533 IErMin= 4 ErrMin= 9.63D-06 ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.110D+00 0.523D+00 0.585D+00 Coeff: 0.188D-02-0.110D+00 0.523D+00 0.585D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=2.59D-05 DE=-1.34D-07 OVMax= 8.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.60D-01 E= -1479.00657823478 Delta-E= -0.000000099444 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00657823478 IErMin= 5 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.561D-01 0.127D+00 0.232D+00 0.694D+00 Coeff: 0.314D-02-0.561D-01 0.127D+00 0.232D+00 0.694D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=4.14D-06 DE=-9.94D-08 OVMax= 1.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.00D-01 8.03D-01 E= -1479.00657823874 Delta-E= -0.000000003964 Rises=F Damp=F DIIS: error= 5.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00657823874 IErMin= 6 ErrMin= 5.82D-07 ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.129D-01 0.389D-02 0.415D-01 0.279D+00 0.688D+00 Coeff: 0.111D-02-0.129D-01 0.389D-02 0.415D-01 0.279D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.73D-06 DE=-3.96D-09 OVMax= 5.00D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.05D-01 8.47D-01 CP: 9.34D-01 E= -1479.00657823912 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00657823912 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-04 0.307D-02-0.160D-01-0.161D-01 0.119D-01 0.246D+00 Coeff-Com: 0.772D+00 Coeff: -0.135D-04 0.307D-02-0.160D-01-0.161D-01 0.119D-01 0.246D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.21D-07 DE=-3.78D-10 OVMax= 2.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.09D-01 8.61D-01 CP: 1.01D+00 9.15D-01 E= -1479.00657823912 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00657823912 IErMin= 8 ErrMin= 6.68D-08 ErrMax= 6.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-04 0.246D-02-0.851D-02-0.110D-01-0.118D-01 0.780D-01 Coeff-Com: 0.380D+00 0.571D+00 Coeff: -0.814D-04 0.246D-02-0.851D-02-0.110D-01-0.118D-01 0.780D-01 Coeff: 0.380D+00 0.571D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.50D-07 DE=-6.37D-12 OVMax= 7.79D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00657824 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735464894D+03 PE=-7.590300771030D+03 EE= 2.582188240406D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 13:21:57 2018, MaxMem= 3087007744 cpu: 11629.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 13:21:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.42222134D+02 Leave Link 801 at Mon Mar 5 13:21:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 13:21:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 13:21:57 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 13:21:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 13:21:58 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44881 LenP2D= 97016. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 13:22:20 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 13:22:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 13:27:07 2018, MaxMem= 3087007744 cpu: 3445.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.89886549D-01-1.62123026D-01 1.62743253D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000061071 -0.000071953 -0.000138824 2 6 -0.000047344 0.000048788 -0.000041734 3 6 -0.000335217 0.000392081 -0.000010653 4 6 0.000152436 -0.000244981 -0.000127129 5 6 -0.000377274 0.000410908 0.000019439 6 6 0.000119129 -0.000223144 -0.000101395 7 6 -0.000149982 0.000095494 -0.000070595 8 8 0.000013344 0.000000423 -0.000080715 9 14 0.000056870 0.000053018 0.000027409 10 1 0.000005994 -0.000005516 -0.000011332 11 6 -0.000008557 -0.000033594 -0.000036413 12 6 0.000067113 -0.000107842 0.000074226 13 6 0.000061890 -0.000015160 0.000040409 14 6 0.000042139 0.000012055 0.000026444 15 6 0.000100343 -0.000065518 0.000068634 16 6 0.000060834 -0.000007929 0.000040389 17 6 0.000118693 -0.000085183 0.000083345 18 6 0.000098845 -0.000056893 0.000068215 19 1 0.000001347 0.000004460 0.000000599 20 1 0.000009405 -0.000007208 0.000006603 21 1 0.000003968 0.000001298 0.000002391 22 1 0.000011957 -0.000010418 0.000008417 23 1 0.000009356 -0.000005980 0.000006503 24 1 0.000016525 -0.000005832 0.000010663 25 1 0.000003038 -0.000016202 0.000014411 26 6 -0.000016932 -0.000071340 -0.000017172 27 6 -0.000027313 -0.000153941 0.000074446 28 1 -0.000015152 0.000008491 -0.000004469 29 1 -0.000053036 0.000046870 0.000005703 30 1 0.000038187 -0.000033792 -0.000008672 31 1 -0.000005566 -0.000006261 -0.000006683 32 1 0.000002129 -0.000001254 0.000001010 33 1 -0.000011455 -0.000013921 0.000003578 34 1 -0.000001900 -0.000002054 -0.000002890 35 1 -0.000000683 -0.000002353 -0.000003101 36 1 -0.000064527 0.000047376 -0.000001683 37 1 0.000034099 -0.000031608 -0.000016854 38 1 -0.000001818 -0.000017042 0.000013528 39 8 0.000037808 0.000066585 0.000066576 40 1 0.000003693 0.000005193 0.000007987 41 8 -0.000010527 0.000095160 0.000010950 42 1 -0.000002931 0.000008720 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410908 RMS 0.000089712 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 13:27:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 300 Point Number: 267 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444323 -0.295840 -1.263617 2 6 1.555332 -0.389440 0.569269 3 6 2.559744 0.264869 1.281685 4 6 0.636334 -1.161524 1.283271 5 6 2.645383 0.151623 2.662797 6 6 0.730229 -1.286992 2.661076 7 6 1.734946 -0.629985 3.356685 8 8 -0.333398 -0.527777 -1.226106 9 14 -1.654187 0.379890 -1.312937 10 1 1.150886 0.967657 -1.800993 11 6 1.520808 -1.952153 -2.091722 12 6 3.283679 -0.074066 -1.655228 13 6 -2.312728 0.945106 0.331453 14 6 -3.475635 0.409235 0.888967 15 6 -1.623196 1.920831 1.058051 16 6 -3.935845 0.833732 2.129036 17 6 -2.076709 2.347901 2.297673 18 6 -3.236622 1.803507 2.834089 19 1 -4.028231 -0.344182 0.340128 20 1 -0.716213 2.355065 0.648757 21 1 -4.841391 0.409645 2.545070 22 1 -1.527731 3.103443 2.845736 23 1 -3.594472 2.136131 3.800588 24 1 3.293953 0.271025 -2.697307 25 1 3.804166 0.688204 -1.079189 26 6 2.962994 -2.346499 -2.409762 27 6 3.901295 -1.457445 -1.582364 28 1 1.803607 -0.721873 4.433133 29 1 3.284224 0.882424 0.773151 30 1 -0.164948 -1.657534 0.754819 31 1 3.132662 -3.406194 -2.218554 32 1 3.165388 -2.172502 -3.468854 33 1 3.928857 -1.801784 -0.543553 34 1 1.038962 -2.633802 -1.389579 35 1 0.875292 -1.912285 -2.967356 36 1 3.428181 0.678198 3.193605 37 1 0.007317 -1.893203 3.191758 38 1 4.921716 -1.499538 -1.966043 39 8 -1.238876 1.693307 -2.217833 40 1 -1.900336 2.381514 -2.318393 41 8 -2.891709 -0.461373 -1.987651 42 1 -2.670638 -1.061676 -2.702986 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.65765 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. Point Number268 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 13:27:08 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.444681 -0.296287 -1.264458 2 6 0 1.554475 -0.388729 0.568415 3 6 0 2.554664 0.271025 1.281704 4 6 0 0.638636 -1.165396 1.281430 5 6 0 2.639562 0.158114 2.662905 6 6 0 0.731915 -1.290548 2.659288 7 6 0 1.732674 -0.628462 3.355832 8 8 0 -0.333231 -0.527779 -1.227041 9 14 0 -1.653806 0.380246 -1.312754 10 1 0 1.151951 0.966768 -1.803171 11 6 0 1.520668 -1.952677 -2.092308 12 6 0 3.284704 -0.075771 -1.654059 13 6 0 -2.311767 0.944861 0.332078 14 6 0 -3.474973 0.409420 0.889379 15 6 0 -1.621619 1.919810 1.059133 16 6 0 -3.934896 0.833599 2.129662 17 6 0 -2.074846 2.346564 2.298971 18 6 0 -3.235075 1.802618 2.835158 19 1 0 -4.028027 -0.343409 0.340197 20 1 0 -0.714422 2.353740 0.649997 21 1 0 -4.840684 0.409852 2.545516 22 1 0 -1.525412 3.101530 2.847373 23 1 0 -3.592704 2.135002 3.801822 24 1 0 3.296987 0.270174 -2.695817 25 1 0 3.805302 0.685149 -1.076366 26 6 0 2.962715 -2.347592 -2.410043 27 6 0 3.900856 -1.459833 -1.581193 28 1 0 1.800875 -0.720153 4.432324 29 1 0 3.275979 0.892891 0.773847 30 1 0 -0.159779 -1.665168 0.752124 31 1 0 3.131647 -3.407574 -2.219770 32 1 0 3.165797 -2.172658 -3.468856 33 1 0 3.926755 -1.804646 -0.542483 34 1 0 1.038577 -2.634088 -1.390094 35 1 0 0.875165 -1.912722 -2.967943 36 1 0 3.418950 0.688876 3.194568 37 1 0 0.011666 -1.900503 3.189297 38 1 0 4.921736 -1.502696 -1.963566 39 8 0 -1.238431 1.694084 -2.217054 40 1 0 -1.899708 2.382569 -2.316904 41 8 0 -2.891833 -0.460259 -1.987521 42 1 0 -2.671171 -1.060107 -2.703363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838484 0.000000 3 C 2.834933 1.394430 0.000000 4 C 2.808310 1.396554 2.394675 0.000000 5 C 4.130181 2.421433 1.388407 2.768366 0.000000 6 C 4.110034 2.421081 2.767429 1.386671 2.395360 7 C 4.641159 2.803377 2.405567 2.405901 1.386107 8 O 1.793311 2.608914 3.907919 2.764690 4.943645 9 Si 3.171853 3.797787 4.945135 3.791318 5.855614 10 H 1.403998 2.761126 3.459496 3.784756 4.776268 11 C 1.853305 3.086506 4.171086 3.574899 5.321599 12 C 1.893700 2.833906 3.044984 4.099519 4.371165 13 C 4.266179 4.096602 5.003798 3.749578 5.528777 14 C 5.416644 5.102491 6.043972 4.422164 6.371506 15 C 4.439860 3.956985 4.495483 3.831014 4.881938 16 C 6.460383 5.836504 6.568859 5.062872 6.630545 17 C 5.663017 4.862986 5.174462 4.553267 5.210317 18 C 6.566001 5.734101 6.187089 5.121408 6.102902 19 H 5.703303 5.587349 6.678007 4.831079 7.078363 20 H 3.917845 3.560294 3.927299 3.822800 4.485731 21 H 7.383789 6.741270 7.503843 5.839715 7.485401 22 H 6.105225 5.182786 5.206736 5.034078 5.103404 23 H 7.546762 6.581611 6.900402 5.928680 6.636743 24 H 2.408464 3.758418 4.046197 4.994615 5.400061 25 H 2.563420 2.987430 2.701127 4.360217 3.952070 26 C 2.797257 3.832948 4.544519 4.519503 5.667256 27 C 2.736230 3.357615 3.606145 4.350101 4.713913 28 H 5.723623 3.885917 3.387778 3.387798 2.146064 29 H 2.987052 2.155998 1.079319 3.383749 2.124491 30 H 2.918002 2.145161 3.376019 1.080465 3.848604 31 H 3.665868 4.401689 5.111293 4.847770 6.066036 32 H 3.367845 4.698756 5.377070 5.474151 6.580874 33 H 2.992839 2.977688 3.085239 3.814056 3.972883 34 H 2.376136 3.023829 4.228085 3.074744 5.175552 35 H 2.416418 3.910223 5.064481 4.321066 6.253631 36 H 4.975057 3.396200 2.140243 3.850787 1.082506 37 H 4.946006 3.396284 3.849842 2.138557 3.379471 38 H 3.746210 4.357785 4.391001 5.384117 5.419487 39 O 3.473918 4.460636 5.352940 4.892790 6.419660 40 H 4.412352 5.285503 6.103280 5.655020 7.095891 41 O 4.399439 5.129091 6.394289 4.862867 7.252942 42 H 4.426524 5.386220 6.705373 5.181167 7.647534 6 7 8 9 10 6 C 0.000000 7 C 1.387462 0.000000 8 O 4.101208 5.028005 0.000000 9 Si 4.925478 5.855035 1.604922 0.000000 10 H 5.018510 5.431142 2.184345 2.908056 0.000000 11 C 4.861915 5.610769 2.493184 4.015909 2.956808 12 C 5.157265 5.273829 3.670982 4.971249 2.378604 13 C 4.435872 5.289228 2.917898 1.859348 4.069043 14 C 4.870357 5.854928 3.902322 2.857777 5.382275 15 C 4.290223 4.797895 3.588486 2.827922 4.098020 16 C 5.154768 5.980173 5.108111 4.154410 6.431245 17 C 4.608288 4.946205 4.871123 4.133793 5.398484 18 C 5.033449 5.555158 5.509347 4.661408 6.438846 19 H 5.378875 6.508531 4.017678 2.982087 5.756975 20 H 4.405676 4.712043 3.460020 2.937604 3.380100 21 H 5.827363 6.704009 5.952182 5.004329 7.425153 22 H 4.941786 4.978604 5.585162 4.972779 5.775209 23 H 5.634014 6.016253 6.557746 5.744335 7.435891 24 H 6.139430 6.314829 3.996563 5.141530 2.425539 25 H 5.225342 5.066136 4.315247 5.472724 2.765471 26 C 5.638434 6.141151 3.946451 5.473336 3.825198 27 C 5.296464 5.455860 4.349902 5.857664 3.673438 28 H 2.147483 1.082540 6.051432 6.793499 6.492165 29 H 3.846369 3.370897 4.364431 5.377685 3.340356 30 H 2.138396 3.381632 2.289287 3.267959 3.895800 31 H 5.834872 6.384977 4.613471 6.170156 4.819504 32 H 6.652522 7.142461 4.469290 5.864697 4.084859 33 H 4.552212 4.625393 4.499610 6.042328 4.119418 34 H 4.277457 5.198858 2.518925 4.042415 3.626244 35 H 5.663334 6.509591 2.531606 3.793817 3.118456 36 H 3.380059 2.145905 5.925347 6.792942 5.494898 37 H 1.082457 2.146553 4.637603 5.314515 5.869090 38 H 6.242627 6.263418 5.395148 6.870719 4.509463 39 O 6.047231 6.728948 2.595416 1.648171 2.532629 40 H 6.721586 7.378376 3.480198 2.253460 3.403092 41 O 5.950947 7.068648 2.670080 1.641484 4.292153 42 H 6.355480 7.502934 2.815824 2.245761 4.419822 11 12 13 14 15 11 C 0.000000 12 C 2.612788 0.000000 13 C 5.381537 6.025522 0.000000 14 C 6.279044 7.238627 1.396542 0.000000 15 C 5.899297 5.951114 1.398369 2.396876 0.000000 16 C 7.439862 8.201592 2.424507 1.389158 2.770764 17 C 7.120010 7.086531 2.426844 2.774858 1.387347 18 C 7.810202 8.135658 2.802437 2.405121 2.402340 19 H 6.268560 7.584505 2.145986 1.083614 3.380802 20 H 5.573249 5.215765 2.153491 3.385015 1.085677 21 H 8.219353 9.159377 3.403081 2.146615 3.853788 22 H 7.695718 7.314051 3.405331 3.857718 2.145582 23 H 8.808886 9.052784 3.885403 3.387303 3.384350 24 H 2.908711 1.097765 6.409482 7.663710 6.404189 25 H 3.634531 1.088003 6.282491 7.546031 5.961226 26 C 1.528533 2.415856 6.795560 7.741520 7.159750 27 C 2.483834 1.516767 6.931078 8.000043 6.992213 28 H 6.645936 6.297701 6.041367 6.454686 5.482817 29 H 4.403773 2.614022 5.605422 6.769228 5.012227 30 H 3.316227 4.492256 3.408775 3.913217 3.883722 31 H 2.174448 3.382953 7.422020 8.239156 7.856575 32 H 2.156321 2.775709 7.360009 8.352315 7.756954 33 H 2.865855 2.153333 6.873412 7.857346 6.871768 34 H 1.090797 3.414637 5.196110 5.901785 5.814924 35 H 1.088581 3.302508 5.404855 6.260589 6.094225 36 H 6.207442 4.910386 6.410966 7.274487 5.610937 37 H 5.493192 6.123766 4.653830 4.773051 4.669047 38 H 3.433121 2.193578 7.973963 9.071946 7.979082 39 O 4.574610 4.889590 2.865565 4.037624 3.306235 40 H 5.526642 5.775891 3.042023 4.081057 3.418934 41 O 4.659234 6.197470 2.773334 3.061527 4.069432 42 H 4.329156 6.127186 3.655541 3.964013 4.913028 16 17 18 19 20 16 C 0.000000 17 C 2.403646 0.000000 18 C 1.387974 1.389066 0.000000 19 H 2.143876 3.858454 3.385120 0.000000 20 H 3.856383 2.137737 3.381176 4.283756 0.000000 21 H 1.083027 3.385484 2.145150 2.468045 4.939406 22 H 3.385888 1.082865 2.147154 4.941318 2.458730 23 H 2.146361 2.146442 1.082967 4.279588 4.273915 24 H 8.712222 7.623378 8.695280 7.952967 5.623799 25 H 8.379219 6.980640 8.131154 8.026557 5.117855 26 C 8.849064 8.341879 9.118606 7.775027 6.707288 27 C 8.968238 8.077955 9.003847 8.234399 6.389237 28 H 6.373027 5.383044 5.854580 7.131868 5.484664 29 H 7.337470 5.750695 6.889878 7.420578 4.251202 30 H 4.732120 4.706827 5.081537 4.108536 4.058286 31 H 9.318860 8.979794 9.655752 8.197772 7.498037 32 H 9.528946 9.008637 9.824183 8.343029 7.246332 33 H 8.712419 7.831068 8.701300 8.135901 6.344660 34 H 7.010632 6.936101 7.470021 5.823366 5.666869 35 H 7.527585 7.388130 8.023329 6.119462 5.815409 36 H 7.431959 5.807909 6.756155 8.041797 5.131411 37 H 4.916655 4.814955 4.937595 5.182762 5.007378 38 H 10.032583 9.051971 10.024291 9.313942 7.312256 39 O 5.187032 4.638945 5.433527 4.297995 2.988263 40 H 5.129644 4.619337 5.353811 4.361294 3.195033 41 O 4.439960 5.188424 5.338226 2.592848 4.429020 42 H 5.342402 6.081477 6.260064 3.408515 5.169937 21 22 23 24 25 21 H 0.000000 22 H 4.281037 0.000000 23 H 2.472226 2.473630 0.000000 24 H 9.680535 7.873948 9.652188 0.000000 25 H 9.378000 7.046356 8.979381 1.747344 0.000000 26 C 9.646455 8.802082 10.082383 2.654450 3.418503 27 C 9.845810 8.358386 9.902178 2.144754 2.205658 28 H 6.996232 5.308627 6.135156 7.350475 6.028123 29 H 8.321799 5.677231 7.608566 3.525165 1.935621 30 H 5.425203 5.382977 5.960447 5.251959 4.958753 31 H 10.041850 9.472728 10.592291 3.712114 4.302507 32 H 10.341458 9.472025 10.821092 2.565586 3.781539 33 H 9.555507 8.080087 9.536041 3.055869 2.549286 34 H 7.701967 7.578092 8.434985 3.903853 4.332497 35 H 8.274268 8.045085 9.065078 3.271744 4.348874 36 H 8.289793 5.512545 7.184938 5.906506 4.288374 37 H 5.412716 5.244030 5.445363 7.080941 6.266829 38 H 10.922202 9.268751 10.907256 2.513776 2.611554 39 O 6.107991 5.264189 6.477954 4.777734 5.268620 40 H 6.015321 5.227500 6.353450 5.622403 6.080075 41 O 5.010343 6.158705 6.383032 6.271898 6.855201 42 H 5.866711 7.031548 7.305846 6.114623 6.902010 26 27 28 29 30 26 C 0.000000 27 C 1.534672 0.000000 28 H 7.128564 6.412443 0.000000 29 H 4.553682 3.387033 4.261724 0.000000 30 H 4.496107 4.687781 4.275640 4.283523 0.000000 31 H 1.090094 2.189329 7.296817 5.241810 4.764622 32 H 1.092212 2.147488 8.148707 5.235481 5.397561 33 H 2.170701 1.094753 5.517626 3.071309 4.288965 34 H 2.196516 3.099683 6.176147 4.704061 2.638932 35 H 2.204139 3.359017 7.552689 5.257030 3.869275 36 H 6.390614 5.258999 2.477007 2.433506 4.930959 37 H 6.345170 6.170702 2.477824 4.928811 2.454503 38 H 2.179669 1.090982 7.159578 3.992591 5.763954 39 O 5.832839 6.063314 7.699360 5.474239 4.611299 40 H 6.784265 6.996561 8.298992 6.209639 5.369400 41 O 6.165734 6.877854 7.956347 6.891884 4.052354 42 H 5.786564 6.679116 8.428096 7.160572 4.314346 31 32 33 34 35 31 H 0.000000 32 H 1.756815 0.000000 33 H 2.452522 3.046005 0.000000 34 H 2.380669 3.009856 3.122177 0.000000 35 H 2.808213 2.359126 3.899582 1.742607 0.000000 36 H 6.795476 7.256285 4.521180 6.142262 7.156514 37 H 6.423671 7.372489 5.409555 4.750106 6.217506 38 H 2.626523 2.407918 1.760863 4.085076 4.189467 39 O 6.717477 5.992989 6.459446 4.960010 4.247372 40 H 7.671358 6.909155 7.391144 5.887218 5.154929 41 O 6.709912 6.466957 7.098496 4.531067 4.154653 42 H 6.278309 5.991156 6.982576 4.238434 3.656973 36 37 38 39 40 36 H 0.000000 37 H 4.279543 0.000000 38 H 5.802387 7.128747 0.000000 39 O 7.210221 6.611537 6.944876 0.000000 40 H 7.844299 7.233001 7.858259 0.959828 0.000000 41 O 8.246243 6.107704 7.882836 2.725366 3.028940 42 H 8.656449 6.528960 7.641690 3.142421 3.549158 41 42 41 O 0.000000 42 H 0.959656 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3821146 0.2152427 0.1599551 Leave Link 202 at Mon Mar 5 13:27:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.4912161999 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032786815 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.4879375184 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3471 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.98D-10 GePol: Maximum weight of points = 0.20600 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.47% GePol: Cavity surface area = 390.763 Ang**2 GePol: Cavity volume = 490.519 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152858209 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.4726516975 Hartrees. Leave Link 301 at Mon Mar 5 13:27:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44884 LenP2D= 97023. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.68D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 881 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 13:27:11 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 13:27:12 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000032 0.000031 Rot= 1.000000 -0.000007 0.000006 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46480334349 Leave Link 401 at Mon Mar 5 13:27:20 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 2469 764. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-13 for 2664 2533. E= -1479.00656125526 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00656125526 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-05 BMatP= 3.38D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=7.75D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 E= -1479.00661007930 Delta-E= -0.000048824043 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00661007930 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 3.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.25D-04 DE=-4.88D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.09D+00 E= -1479.00661326085 Delta-E= -0.000003181546 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00661326085 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-01 0.108D+00 0.918D+00 Coeff: -0.266D-01 0.108D+00 0.918D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.84D-07 MaxDP=4.70D-05 DE=-3.18D-06 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 1.12D+00 9.81D-01 E= -1479.00661339459 Delta-E= -0.000000133739 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00661339459 IErMin= 4 ErrMin= 9.54D-06 ErrMax= 9.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.110D+00 0.523D+00 0.586D+00 Coeff: 0.188D-02-0.110D+00 0.523D+00 0.586D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=2.61D-05 DE=-1.34D-07 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.58D-01 E= -1479.00661349468 Delta-E= -0.000000100097 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00661349468 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 9.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.562D-01 0.127D+00 0.232D+00 0.694D+00 Coeff: 0.315D-02-0.562D-01 0.127D+00 0.232D+00 0.694D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.13D-06 DE=-1.00D-07 OVMax= 1.82D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.74D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.99D-01 8.04D-01 E= -1479.00661349884 Delta-E= -0.000000004158 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00661349884 IErMin= 6 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.129D-01 0.389D-02 0.412D-01 0.279D+00 0.688D+00 Coeff: 0.111D-02-0.129D-01 0.389D-02 0.412D-01 0.279D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.72D-06 DE=-4.16D-09 OVMax= 4.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.04D-01 8.47D-01 CP: 9.33D-01 E= -1479.00661349925 Delta-E= -0.000000000405 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00661349925 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-04 0.305D-02-0.160D-01-0.161D-01 0.119D-01 0.245D+00 Coeff-Com: 0.772D+00 Coeff: -0.131D-04 0.305D-02-0.160D-01-0.161D-01 0.119D-01 0.245D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.18D-07 DE=-4.05D-10 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.08D-01 8.61D-01 CP: 1.01D+00 9.16D-01 E= -1479.00661349928 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00661349928 IErMin= 8 ErrMin= 6.82D-08 ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 3.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.246D-02-0.851D-02-0.110D-01-0.119D-01 0.777D-01 Coeff-Com: 0.381D+00 0.571D+00 Coeff: -0.818D-04 0.246D-02-0.851D-02-0.110D-01-0.119D-01 0.777D-01 Coeff: 0.381D+00 0.571D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.50D-07 DE=-3.41D-11 OVMax= 7.82D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00661350 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735502035D+03 PE=-7.590506758381D+03 EE= 2.582291991149D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 13:43:29 2018, MaxMem= 3087007744 cpu: 11562.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 13:43:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.42664192D+02 Leave Link 801 at Mon Mar 5 13:43:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 13:43:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 13:43:30 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 13:43:30 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 13:43:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44884 LenP2D= 97023. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 13:43:52 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 13:43:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 13:48:39 2018, MaxMem= 3087007744 cpu: 3440.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.90575287D-01-1.62603892D-01 1.62804721D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000060641 -0.000073935 -0.000138637 2 6 -0.000047640 0.000048415 -0.000041732 3 6 -0.000339163 0.000392365 -0.000011154 4 6 0.000154387 -0.000245631 -0.000125913 5 6 -0.000381942 0.000414416 0.000018753 6 6 0.000121920 -0.000222679 -0.000100458 7 6 -0.000152882 0.000098563 -0.000069909 8 8 0.000013737 0.000000557 -0.000081633 9 14 0.000058076 0.000053480 0.000026700 10 1 0.000006069 -0.000005506 -0.000011246 11 6 -0.000008757 -0.000033505 -0.000038183 12 6 0.000066750 -0.000108829 0.000076665 13 6 0.000063206 -0.000015943 0.000040603 14 6 0.000042758 0.000012030 0.000026118 15 6 0.000101973 -0.000067089 0.000069168 16 6 0.000061482 -0.000008019 0.000040086 17 6 0.000120156 -0.000086591 0.000083869 18 6 0.000099825 -0.000057622 0.000068203 19 1 0.000001406 0.000004554 0.000000567 20 1 0.000009634 -0.000007458 0.000006742 21 1 0.000004013 0.000001349 0.000002330 22 1 0.000012076 -0.000010613 0.000008459 23 1 0.000009423 -0.000006031 0.000006497 24 1 0.000016580 -0.000005849 0.000010741 25 1 0.000002716 -0.000015624 0.000015229 26 6 -0.000016998 -0.000070593 -0.000018916 27 6 -0.000028273 -0.000155296 0.000075924 28 1 -0.000015453 0.000008837 -0.000004453 29 1 -0.000052230 0.000046133 0.000004482 30 1 0.000037683 -0.000033808 -0.000008672 31 1 -0.000005586 -0.000006204 -0.000007055 32 1 0.000002197 -0.000000961 0.000000980 33 1 -0.000011661 -0.000014226 0.000003555 34 1 -0.000001993 -0.000002050 -0.000003129 35 1 -0.000000647 -0.000002229 -0.000003259 36 1 -0.000065470 0.000047709 -0.000002073 37 1 0.000034305 -0.000031619 -0.000016548 38 1 -0.000001909 -0.000017171 0.000013831 39 8 0.000038486 0.000067036 0.000066579 40 1 0.000003795 0.000005169 0.000008006 41 8 -0.000009798 0.000095698 0.000010456 42 1 -0.000002888 0.000008772 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414416 RMS 0.000090394 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 13:48:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 300 Point Number: 268 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.444681 -0.296287 -1.264458 2 6 1.554475 -0.388729 0.568415 3 6 2.554664 0.271025 1.281704 4 6 0.638636 -1.165396 1.281430 5 6 2.639562 0.158114 2.662905 6 6 0.731915 -1.290548 2.659288 7 6 1.732674 -0.628462 3.355832 8 8 -0.333231 -0.527779 -1.227041 9 14 -1.653806 0.380246 -1.312754 10 1 1.151951 0.966768 -1.803171 11 6 1.520668 -1.952677 -2.092308 12 6 3.284704 -0.075771 -1.654059 13 6 -2.311767 0.944861 0.332078 14 6 -3.474973 0.409420 0.889379 15 6 -1.621619 1.919810 1.059133 16 6 -3.934896 0.833599 2.129662 17 6 -2.074846 2.346564 2.298971 18 6 -3.235075 1.802618 2.835158 19 1 -4.028027 -0.343409 0.340197 20 1 -0.714422 2.353740 0.649997 21 1 -4.840684 0.409852 2.545516 22 1 -1.525412 3.101530 2.847373 23 1 -3.592704 2.135002 3.801822 24 1 3.296987 0.270174 -2.695817 25 1 3.805302 0.685149 -1.076366 26 6 2.962715 -2.347592 -2.410043 27 6 3.900856 -1.459833 -1.581193 28 1 1.800875 -0.720153 4.432324 29 1 3.275979 0.892891 0.773847 30 1 -0.159779 -1.665168 0.752124 31 1 3.131647 -3.407574 -2.219770 32 1 3.165797 -2.172658 -3.468856 33 1 3.926755 -1.804646 -0.542483 34 1 1.038577 -2.634088 -1.390094 35 1 0.875165 -1.912722 -2.967943 36 1 3.418950 0.688876 3.194568 37 1 0.011666 -1.900503 3.189297 38 1 4.921736 -1.502696 -1.963566 39 8 -1.238431 1.694084 -2.217054 40 1 -1.899708 2.382569 -2.316904 41 8 -2.891833 -0.460259 -1.987521 42 1 -2.671171 -1.060107 -2.703363 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.76916 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. Point Number269 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 13:48:40 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445032 -0.296743 -1.265293 2 6 0 1.553612 -0.388037 0.567564 3 6 0 2.549566 0.277131 1.281704 4 6 0 0.640947 -1.169245 1.279615 5 6 0 2.633696 0.164613 2.663001 6 6 0 0.733620 -1.294069 2.657526 7 6 0 1.730380 -0.626887 3.354989 8 8 0 -0.333062 -0.527783 -1.227984 9 14 0 -1.653420 0.380602 -1.312577 10 1 0 1.153021 0.965881 -1.805319 11 6 0 1.520529 -1.953197 -2.092919 12 6 0 3.285714 -0.077474 -1.652862 13 6 0 -2.310790 0.944605 0.332703 14 6 0 -3.474304 0.409603 0.889782 15 6 0 -1.620021 1.918766 1.060222 16 6 0 -3.933943 0.833466 2.130278 17 6 0 -2.072967 2.345210 2.300272 18 6 0 -3.233520 1.801722 2.836222 19 1 0 -4.027819 -0.342631 0.340254 20 1 0 -0.712600 2.352381 0.651252 21 1 0 -4.839977 0.410064 2.545948 22 1 0 -1.523074 3.099594 2.849015 23 1 0 -3.590933 2.133870 3.803048 24 1 0 3.300017 0.269325 -2.694293 25 1 0 3.806375 0.682119 -1.073504 26 6 0 2.962442 -2.348664 -2.410343 27 6 0 3.900407 -1.462219 -1.580003 28 1 0 1.798115 -0.718350 4.431528 29 1 0 3.267757 0.903182 0.774492 30 1 0 -0.154614 -1.672745 0.749480 31 1 0 3.130641 -3.408937 -2.221034 32 1 0 3.166224 -2.172762 -3.468866 33 1 0 3.924618 -1.807527 -0.541404 34 1 0 1.038187 -2.634392 -1.390657 35 1 0 0.875048 -1.913135 -2.968561 36 1 0 3.409651 0.699554 3.195502 37 1 0 0.016060 -1.907750 3.186876 38 1 0 4.921750 -1.505849 -1.961051 39 8 0 -1.237978 1.694861 -2.216279 40 1 0 -1.899071 2.383626 -2.315418 41 8 0 -2.891949 -0.459144 -1.987399 42 1 0 -2.671695 -1.058538 -2.703746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838339 0.000000 3 C 2.834876 1.394406 0.000000 4 C 2.807912 1.396517 2.394751 0.000000 5 C 4.130044 2.421334 1.388423 2.768390 0.000000 6 C 4.109656 2.420996 2.767528 1.386654 2.395427 7 C 4.640843 2.803218 2.405582 2.405867 1.386110 8 O 1.793430 2.608268 3.905889 2.765541 4.941743 9 Si 3.171977 3.796154 4.940252 3.792835 5.850746 10 H 1.403965 2.761185 3.457518 3.786529 4.774967 11 C 1.853242 3.086906 4.173890 3.572426 5.323817 12 C 1.893779 2.833182 3.046201 4.097094 4.371545 13 C 4.266233 4.094472 4.996918 3.752034 5.521469 14 C 5.416932 5.100980 6.038060 4.424932 6.364903 15 C 4.439713 3.954238 4.486588 3.833526 4.872377 16 C 6.460700 5.835015 6.562428 5.065974 6.623068 17 C 5.662993 4.860555 5.165486 4.556146 5.199928 18 C 6.566189 5.732232 6.179400 5.124565 6.093796 19 H 5.703682 5.586243 6.673262 4.833536 7.073064 20 H 3.917446 3.557051 3.917379 3.824759 4.475618 21 H 7.384204 6.740100 7.498088 5.842803 7.478618 22 H 6.105104 5.180212 5.197034 5.036765 5.091901 23 H 7.546979 6.579871 6.892777 5.931870 6.627494 24 H 2.409034 3.757894 4.046207 4.993204 5.399588 25 H 2.563375 2.985512 2.700109 4.357138 3.950248 26 C 2.797151 3.833640 4.549339 4.516211 5.671284 27 C 2.736100 3.357582 3.611021 4.345955 4.717438 28 H 5.723302 3.885757 3.387780 3.387757 2.146045 29 H 2.987117 2.156006 1.079353 3.383820 2.124614 30 H 2.917457 2.145134 3.376072 1.080496 3.848651 31 H 3.666125 4.403310 5.118000 4.844517 6.072151 32 H 3.367148 4.698780 5.380535 5.471028 6.583821 33 H 2.992463 2.977656 3.091972 3.808676 3.977943 34 H 2.376098 3.024302 4.231164 3.071613 5.178052 35 H 2.416346 3.910314 5.066165 4.319163 6.254947 36 H 4.975041 3.396144 2.140283 3.850813 1.082509 37 H 4.945615 3.396231 3.849939 2.138578 3.379519 38 H 3.746143 4.357494 4.395649 5.379637 5.422867 39 O 3.474105 4.458836 5.347087 4.894358 6.413960 40 H 4.412501 5.283438 6.096473 5.656752 7.089051 41 O 4.399683 5.127953 6.390557 4.864049 7.249002 42 H 4.426841 5.385560 6.702939 5.181990 7.644949 6 7 8 9 10 6 C 0.000000 7 C 1.387486 0.000000 8 O 4.101487 5.027053 0.000000 9 Si 4.925870 5.852461 1.604887 0.000000 10 H 5.019986 5.431301 2.184672 2.908858 0.000000 11 C 4.860082 5.610956 2.493134 4.016155 2.956145 12 C 5.154874 5.272522 3.671354 4.971989 2.379121 13 C 4.436766 5.285343 2.918062 1.859350 4.070575 14 C 4.871760 5.851521 3.902696 2.857770 5.383786 15 C 4.291074 4.792859 3.588559 2.827939 4.099887 16 C 5.156601 5.976378 5.108548 4.154409 6.433013 17 C 4.609654 4.940773 4.871340 4.133810 5.400502 18 C 5.035281 5.550457 5.509721 4.661419 6.440829 19 H 5.380175 6.505866 4.018070 2.982061 5.758194 20 H 4.406050 4.706844 3.459903 2.937632 3.381962 21 H 5.829365 6.700702 5.952680 5.004321 7.426875 22 H 4.943037 4.972689 5.585331 4.972802 5.777287 23 H 5.636021 6.011564 6.558155 5.744347 7.437948 24 H 6.137798 6.313539 3.998088 5.143740 2.425914 25 H 5.221850 5.063082 4.315399 5.473338 2.767013 26 C 5.635878 6.141787 3.946381 5.473588 3.824431 27 C 5.292775 5.455359 4.349638 5.857687 3.673496 28 H 2.147483 1.082539 6.050480 6.790841 6.492383 29 H 3.846502 3.370995 4.361590 5.370933 3.336385 30 H 2.138456 3.381671 2.291974 3.273336 3.898622 31 H 5.832558 6.386906 4.613506 6.170344 4.819008 32 H 6.649989 7.142575 4.469062 5.864999 4.083070 33 H 4.547446 4.624983 4.498553 6.041285 4.119591 34 H 4.275163 5.199073 2.518846 4.042404 3.625893 35 H 5.661810 6.509478 2.531469 3.794293 3.117553 36 H 3.380103 2.145888 5.922963 6.786692 5.492861 37 H 1.082455 2.146570 4.638662 5.316840 5.871324 38 H 6.238312 6.262403 5.395095 6.871104 4.509659 39 O 6.047716 6.726120 2.595332 1.648195 2.533214 40 H 6.722103 7.374932 3.480115 2.253473 3.403742 41 O 5.951233 7.066482 2.670079 1.641497 4.292508 42 H 6.355697 7.501524 2.815809 2.245743 4.419717 11 12 13 14 15 11 C 0.000000 12 C 2.613018 0.000000 13 C 5.381441 6.025611 0.000000 14 C 6.279147 7.238794 1.396542 0.000000 15 C 5.898936 5.950802 1.398368 2.396870 0.000000 16 C 7.439902 8.201549 2.424510 1.389156 2.770763 17 C 7.119666 7.086052 2.426846 2.774851 1.387350 18 C 7.810047 8.135335 2.802442 2.405119 2.402344 19 H 6.268845 7.584893 2.145978 1.083613 3.380793 20 H 5.572732 5.215329 2.153490 3.385010 1.085676 21 H 8.219497 9.159397 3.403083 2.146613 3.853788 22 H 7.695254 7.313352 3.405334 3.857712 2.145586 23 H 8.808721 9.052363 3.885409 3.387301 3.384355 24 H 2.909955 1.097749 6.410918 7.665292 6.404983 25 H 3.634444 1.087991 6.282199 7.545664 5.960525 26 C 1.528485 2.415903 6.795359 7.741484 7.159242 27 C 2.483538 1.516797 6.930384 7.999370 6.991207 28 H 6.646074 6.296306 6.037291 6.450941 5.477567 29 H 4.408373 2.618025 5.596167 6.761087 5.000342 30 H 3.311191 4.489097 3.416624 3.921250 3.891392 31 H 2.174409 3.383122 7.421866 8.239159 7.856199 32 H 2.156329 2.775316 7.359864 8.352428 7.756377 33 H 2.864972 2.153281 6.871581 7.855445 6.869752 34 H 1.090803 3.414375 5.195656 5.901601 5.814132 35 H 1.088577 3.303336 5.405052 6.260894 6.094253 36 H 6.210738 4.911799 6.401494 7.265622 5.598527 37 H 5.490148 6.120752 4.657946 4.778013 4.673505 38 H 3.433048 2.193592 7.973436 9.071380 7.978148 39 O 4.575249 4.891054 2.865506 4.037408 3.306289 40 H 5.527314 5.777369 3.041848 4.080617 3.418905 41 O 4.659752 6.198476 2.773289 3.061378 4.069428 42 H 4.329927 6.128423 3.655525 3.963971 4.913025 16 17 18 19 20 16 C 0.000000 17 C 2.403643 0.000000 18 C 1.387973 1.389066 0.000000 19 H 2.143875 3.858446 3.385117 0.000000 20 H 3.856380 2.137736 3.381177 4.283747 0.000000 21 H 1.083028 3.385482 2.145151 2.468043 4.939404 22 H 3.385884 1.082865 2.147152 4.941310 2.458731 23 H 2.146361 2.146443 1.082967 4.279587 4.273916 24 H 8.713490 7.623906 8.696088 7.954883 5.624313 25 H 8.378522 6.979606 8.130166 8.026420 5.117196 26 C 8.848916 8.341325 9.118229 7.775198 6.706648 27 C 8.967351 8.076772 9.002737 8.233932 6.388232 28 H 6.368702 5.377074 5.849198 7.128898 5.479376 29 H 7.328539 5.738535 6.879296 7.413909 4.237759 30 H 4.740361 4.714764 5.089801 4.115628 4.064805 31 H 9.318812 8.979419 9.655536 8.197926 7.497555 32 H 9.528913 9.008005 9.823817 8.343443 7.245521 33 H 8.710322 7.828881 8.699080 8.134157 6.342796 34 H 7.010356 6.935321 7.469478 5.823456 5.665912 35 H 7.527839 7.388159 8.023465 6.119873 5.815350 36 H 7.421658 5.793853 6.743559 8.034585 5.118398 37 H 4.922721 4.820557 4.943978 5.187082 5.010893 38 H 10.031683 9.050724 10.023088 9.313639 7.311359 39 O 5.186789 4.638900 5.433358 4.297726 2.988494 40 H 5.129124 4.619125 5.353388 4.360808 3.195282 41 O 4.439803 5.188377 5.338118 2.592633 4.429076 42 H 5.342353 6.081461 6.260030 3.408450 5.169956 21 22 23 24 25 21 H 0.000000 22 H 4.281035 0.000000 23 H 2.472229 2.473629 0.000000 24 H 9.681913 7.874065 9.652831 0.000000 25 H 9.377305 7.045096 8.978223 1.747499 0.000000 26 C 9.646406 8.801377 10.081967 2.654893 3.418334 27 C 9.844959 8.357062 9.900972 2.144844 2.205349 28 H 6.992352 5.302013 6.129599 7.349050 6.024931 29 H 8.313637 5.663915 7.597918 3.526370 1.937542 30 H 5.433049 5.390358 5.968490 5.250303 4.955611 31 H 10.041895 9.472247 10.592065 3.712449 4.302346 32 H 10.341578 9.471161 10.820674 2.565474 3.781256 33 H 9.553407 8.077880 9.533749 3.055875 2.548617 34 H 7.701843 7.577169 8.434432 3.904730 4.331592 35 H 8.274574 8.045038 9.065203 3.273963 4.349627 36 H 8.280223 5.496547 7.171789 5.906505 4.287436 37 H 5.418869 5.249436 5.452042 7.078996 6.262966 38 H 10.921313 9.267287 10.905877 2.513744 2.611322 39 O 6.107693 5.264197 6.477763 4.780591 5.270396 40 H 6.014712 5.227367 6.352984 5.625329 6.081906 41 O 5.010147 6.158680 6.382912 6.274616 6.856036 42 H 5.866645 7.031540 7.305808 6.117570 6.903113 26 27 28 29 30 26 C 0.000000 27 C 1.534611 0.000000 28 H 7.129150 6.411823 0.000000 29 H 4.561896 3.396912 4.261822 0.000000 30 H 4.489698 4.681239 4.275686 4.283532 0.000000 31 H 1.090095 2.189332 7.298731 5.252271 4.757228 32 H 1.092218 2.147488 8.148820 5.241930 5.391885 33 H 2.170610 1.094765 5.517098 3.083990 4.280734 34 H 2.196396 3.098733 6.176289 4.708852 2.632057 35 H 2.204202 3.359199 7.552541 5.259957 3.865465 36 H 6.396650 5.264936 2.476946 2.433699 4.931005 37 H 6.340696 6.165207 2.477811 4.928942 2.454640 38 H 2.179700 1.090983 7.158374 4.002789 5.757109 39 O 5.833634 6.064240 7.696414 5.465630 4.616294 40 H 6.785122 6.997521 8.295343 6.199626 5.375023 41 O 6.166284 6.878098 7.954024 6.886650 4.056641 42 H 5.787401 6.679692 8.426569 7.157065 4.317142 31 32 33 34 35 31 H 0.000000 32 H 1.756838 0.000000 33 H 2.452769 3.046079 0.000000 34 H 2.380717 3.010082 3.120324 0.000000 35 H 2.807833 2.359492 3.898990 1.742586 0.000000 36 H 6.804147 7.261079 4.529361 6.145884 7.158633 37 H 6.418697 7.368356 5.402494 4.746215 6.215086 38 H 2.626292 2.408351 1.760874 4.084241 4.190079 39 O 6.718156 5.993703 6.459437 4.960344 4.248345 40 H 7.672073 6.910016 7.391092 5.887543 5.156014 41 O 6.710250 6.467820 7.097508 4.531420 4.155362 42 H 6.278893 5.992346 6.981981 4.239191 3.657848 36 37 38 39 40 36 H 0.000000 37 H 4.279552 0.000000 38 H 5.808638 7.122392 0.000000 39 O 7.202671 6.614038 6.946361 0.000000 40 H 7.835105 7.235943 7.859846 0.959828 0.000000 41 O 8.241068 6.109672 7.883538 2.725389 3.028984 42 H 8.653022 6.530284 7.642781 3.142352 3.549118 41 42 41 O 0.000000 42 H 0.959655 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3821672 0.2152967 0.1600214 Leave Link 202 at Mon Mar 5 13:48:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.5963130669 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032795736 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.5930334933 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-11 GePol: Maximum weight of points = 0.20597 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.53% GePol: Cavity surface area = 390.811 Ang**2 GePol: Cavity volume = 490.553 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152865449 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.5777469484 Hartrees. Leave Link 301 at Mon Mar 5 13:48:40 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44888 LenP2D= 97035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.69D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 13:48:43 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 13:48:44 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 -0.000032 0.000031 Rot= 1.000000 -0.000007 0.000006 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46486890278 Leave Link 401 at Mon Mar 5 13:48:52 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2542 685. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-13 for 2664 2534. E= -1479.00659688294 DIIS: error= 2.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00659688294 IErMin= 1 ErrMin= 2.57D-04 ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=7.74D-04 OVMax= 1.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1479.00664552049 Delta-E= -0.000048637553 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00664552049 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.24D-04 DE=-4.86D-05 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.10D+00 E= -1479.00664868734 Delta-E= -0.000003166846 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00664868734 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.111D+00 0.916D+00 Coeff: -0.269D-01 0.111D+00 0.916D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=4.69D-05 DE=-3.17D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.12D-07 CP: 1.00D+00 1.12D+00 9.79D-01 E= -1479.00664882036 Delta-E= -0.000000133022 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00664882036 IErMin= 4 ErrMin= 9.49D-06 ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.110D+00 0.522D+00 0.586D+00 Coeff: 0.190D-02-0.110D+00 0.522D+00 0.586D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=2.62D-05 DE=-1.33D-07 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.57D-01 E= -1479.00664892096 Delta-E= -0.000000100606 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00664892096 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 9.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.563D-01 0.128D+00 0.231D+00 0.694D+00 Coeff: 0.316D-02-0.563D-01 0.128D+00 0.231D+00 0.694D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.12D-06 DE=-1.01D-07 OVMax= 1.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.72D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.98D-01 8.04D-01 E= -1479.00664892501 Delta-E= -0.000000004045 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00664892501 IErMin= 6 ErrMin= 5.76D-07 ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.390D-02 0.408D-01 0.279D+00 0.688D+00 Coeff: 0.112D-02-0.129D-01 0.390D-02 0.408D-01 0.279D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.71D-06 DE=-4.05D-09 OVMax= 4.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.02D-01 8.48D-01 CP: 9.32D-01 E= -1479.00664892525 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00664892525 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.305D-02-0.160D-01-0.161D-01 0.121D-01 0.245D+00 Coeff-Com: 0.772D+00 Coeff: -0.125D-04 0.305D-02-0.160D-01-0.161D-01 0.121D-01 0.245D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.13D-07 DE=-2.44D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.36D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.06D-01 8.62D-01 CP: 1.01D+00 9.17D-01 E= -1479.00664892548 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00664892548 IErMin= 8 ErrMin= 6.97D-08 ErrMax= 6.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.247D-02-0.852D-02-0.110D-01-0.119D-01 0.775D-01 Coeff-Com: 0.382D+00 0.570D+00 Coeff: -0.823D-04 0.247D-02-0.852D-02-0.110D-01-0.119D-01 0.775D-01 Coeff: 0.382D+00 0.570D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.48D-07 DE=-2.23D-10 OVMax= 7.87D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00664893 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735543504D+03 PE=-7.590718562853D+03 EE= 2.582398623475D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 14:04:59 2018, MaxMem= 3087007744 cpu: 11540.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 14:04:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.43115603D+02 Leave Link 801 at Mon Mar 5 14:04:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 14:04:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 14:05:00 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 14:05:00 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 14:05:00 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44888 LenP2D= 97035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 14:05:22 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 14:05:22 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 14:10:09 2018, MaxMem= 3087007744 cpu: 3444.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.91215615D-01-1.63080416D-01 1.62852390D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000059240 -0.000075912 -0.000138430 2 6 -0.000048119 0.000047334 -0.000041447 3 6 -0.000343147 0.000389301 -0.000011487 4 6 0.000155321 -0.000244925 -0.000124423 5 6 -0.000385587 0.000416293 0.000017442 6 6 0.000124187 -0.000220296 -0.000098855 7 6 -0.000156196 0.000101887 -0.000069577 8 8 0.000013787 0.000000260 -0.000082777 9 14 0.000059174 0.000053715 0.000025999 10 1 0.000006065 -0.000005458 -0.000011137 11 6 -0.000008706 -0.000033385 -0.000039963 12 6 0.000065745 -0.000108746 0.000078506 13 6 0.000064530 -0.000016830 0.000040889 14 6 0.000043445 0.000011969 0.000025785 15 6 0.000103789 -0.000068887 0.000069877 16 6 0.000062071 -0.000008026 0.000039795 17 6 0.000121781 -0.000088186 0.000084448 18 6 0.000100811 -0.000058371 0.000068149 19 1 0.000001463 0.000004657 0.000000540 20 1 0.000009894 -0.000007751 0.000006907 21 1 0.000004061 0.000001419 0.000002262 22 1 0.000012196 -0.000010841 0.000008497 23 1 0.000009480 -0.000006075 0.000006486 24 1 0.000016586 -0.000005845 0.000011015 25 1 0.000001901 -0.000015306 0.000015560 26 6 -0.000016545 -0.000069455 -0.000020017 27 6 -0.000029042 -0.000155314 0.000077402 28 1 -0.000015811 0.000009249 -0.000004447 29 1 -0.000049833 0.000046587 0.000002611 30 1 0.000037564 -0.000034061 -0.000008487 31 1 -0.000005523 -0.000006129 -0.000007289 32 1 0.000002316 -0.000000715 0.000000978 33 1 -0.000011540 -0.000014792 0.000003481 34 1 -0.000002081 -0.000002066 -0.000003390 35 1 -0.000000558 -0.000002110 -0.000003442 36 1 -0.000065840 0.000047640 -0.000002537 37 1 0.000034238 -0.000031425 -0.000016078 38 1 -0.000001940 -0.000017142 0.000014069 39 8 0.000039143 0.000067428 0.000066704 40 1 0.000003905 0.000005143 0.000008052 41 8 -0.000009360 0.000096334 0.000009901 42 1 -0.000002867 0.000008833 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416293 RMS 0.000090740 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 14:10:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 300 Point Number: 269 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445032 -0.296743 -1.265293 2 6 1.553612 -0.388037 0.567564 3 6 2.549566 0.277131 1.281704 4 6 0.640947 -1.169245 1.279615 5 6 2.633696 0.164613 2.663001 6 6 0.733620 -1.294069 2.657526 7 6 1.730380 -0.626887 3.354989 8 8 -0.333062 -0.527783 -1.227984 9 14 -1.653420 0.380602 -1.312577 10 1 1.153021 0.965881 -1.805319 11 6 1.520529 -1.953197 -2.092919 12 6 3.285714 -0.077474 -1.652862 13 6 -2.310790 0.944605 0.332703 14 6 -3.474304 0.409603 0.889782 15 6 -1.620021 1.918766 1.060222 16 6 -3.933943 0.833466 2.130278 17 6 -2.072967 2.345210 2.300272 18 6 -3.233520 1.801722 2.836222 19 1 -4.027819 -0.342631 0.340254 20 1 -0.712600 2.352381 0.651252 21 1 -4.839977 0.410064 2.545948 22 1 -1.523074 3.099594 2.849015 23 1 -3.590933 2.133870 3.803048 24 1 3.300017 0.269325 -2.694293 25 1 3.806375 0.682119 -1.073504 26 6 2.962442 -2.348664 -2.410343 27 6 3.900407 -1.462219 -1.580003 28 1 1.798115 -0.718350 4.431528 29 1 3.267757 0.903182 0.774492 30 1 -0.154614 -1.672745 0.749480 31 1 3.130641 -3.408937 -2.221034 32 1 3.166224 -2.172762 -3.468866 33 1 3.924618 -1.807527 -0.541404 34 1 1.038187 -2.634392 -1.390657 35 1 0.875048 -1.913135 -2.968561 36 1 3.409651 0.699554 3.195502 37 1 0.016060 -1.907750 3.186876 38 1 4.921750 -1.505849 -1.961051 39 8 -1.237978 1.694861 -2.216279 40 1 -1.899071 2.383626 -2.315418 41 8 -2.891949 -0.459144 -1.987399 42 1 -2.671695 -1.058538 -2.703746 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.88067 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. Point Number270 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 14:10:10 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445371 -0.297211 -1.266125 2 6 0 1.552739 -0.387368 0.566714 3 6 0 2.544450 0.283182 1.281680 4 6 0 0.643263 -1.173073 1.277823 5 6 0 2.627785 0.171120 2.663078 6 6 0 0.735335 -1.297542 2.655790 7 6 0 1.728054 -0.625250 3.354153 8 8 0 -0.332893 -0.527795 -1.228940 9 14 0 -1.653027 0.380958 -1.312405 10 1 0 1.154088 0.964996 -1.807437 11 6 0 1.520392 -1.953715 -2.093555 12 6 0 3.286704 -0.079172 -1.651639 13 6 0 -2.309795 0.944334 0.333331 14 6 0 -3.473627 0.409786 0.890180 15 6 0 -1.618394 1.917694 1.061321 16 6 0 -3.932982 0.833332 2.130887 17 6 0 -2.071065 2.343831 2.301580 18 6 0 -3.231953 1.800817 2.837284 19 1 0 -4.027610 -0.341843 0.340299 20 1 0 -0.710735 2.350977 0.652531 21 1 0 -4.839270 0.410286 2.546367 22 1 0 -1.520707 3.097625 2.850671 23 1 0 -3.589151 2.132731 3.804269 24 1 0 3.303036 0.268480 -2.692740 25 1 0 3.807364 0.679128 -1.070610 26 6 0 2.962179 -2.349716 -2.410655 27 6 0 3.899951 -1.464593 -1.578794 28 1 0 1.795312 -0.716448 4.430743 29 1 0 3.259567 0.913294 0.775077 30 1 0 -0.149446 -1.680280 0.746885 31 1 0 3.129654 -3.410281 -2.222330 32 1 0 3.166678 -2.172823 -3.468881 33 1 0 3.922467 -1.810421 -0.540318 34 1 0 1.037791 -2.634716 -1.391274 35 1 0 0.874950 -1.913527 -2.969216 36 1 0 3.400297 0.710217 3.196396 37 1 0 0.020486 -1.914924 3.184499 38 1 0 4.921759 -1.508980 -1.958506 39 8 0 -1.237517 1.695641 -2.215503 40 1 0 -1.898422 2.384688 -2.313926 41 8 0 -2.892061 -0.458022 -1.987284 42 1 0 -2.672216 -1.056963 -2.704135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838194 0.000000 3 C 2.834809 1.394383 0.000000 4 C 2.807523 1.396480 2.394828 0.000000 5 C 4.129900 2.421234 1.388439 2.768413 0.000000 6 C 4.109286 2.420910 2.767627 1.386637 2.395493 7 C 4.640527 2.803059 2.405597 2.405832 1.386112 8 O 1.793536 2.607624 3.903844 2.766428 4.939828 9 Si 3.172085 3.794516 4.935347 3.794369 5.845840 10 H 1.403934 2.761232 3.455520 3.788286 4.773628 11 C 1.853179 3.087316 4.176674 3.570006 5.326048 12 C 1.893850 2.832438 3.047392 4.094648 4.371910 13 C 4.266259 4.092318 4.990008 3.754468 5.514098 14 C 5.417198 5.099455 6.032126 4.427696 6.358251 15 C 4.439534 3.951459 4.477662 3.835988 4.862734 16 C 6.460998 5.833514 6.555985 5.069063 6.615544 17 C 5.662945 4.858103 5.156496 4.558977 5.189465 18 C 6.566357 5.730350 6.171706 5.127693 6.084635 19 H 5.704043 5.585126 6.668495 4.836005 7.067724 20 H 3.917006 3.553760 3.907408 3.826647 4.465399 21 H 7.384603 6.738921 7.492323 5.845887 7.471796 22 H 6.104960 5.177616 5.187324 5.039392 5.080316 23 H 7.547180 6.578122 6.885154 5.935031 6.618197 24 H 2.409596 3.757355 4.046194 4.991777 5.399095 25 H 2.563294 2.983551 2.699073 4.354000 3.948405 26 C 2.797040 3.834327 4.554118 4.512952 5.675315 27 C 2.735965 3.357532 3.615855 4.341804 4.720957 28 H 5.722982 3.885596 3.387781 3.387717 2.146026 29 H 2.987162 2.156015 1.079390 3.383893 2.124740 30 H 2.916939 2.145116 3.376132 1.080529 3.848700 31 H 3.666380 4.404933 5.124667 4.841313 6.078282 32 H 3.366445 4.698795 5.383954 5.467936 6.586759 33 H 2.992090 2.977618 3.098674 3.803292 3.983020 34 H 2.376071 3.024808 4.234245 3.068572 5.180595 35 H 2.416273 3.910417 5.067827 4.317324 6.256270 36 H 4.975012 3.396085 2.140320 3.850836 1.082511 37 H 4.945235 3.396179 3.850037 2.138600 3.379566 38 H 3.746071 4.357183 4.400255 5.375145 5.426241 39 O 3.474286 4.457038 5.341218 4.895935 6.408220 40 H 4.412643 5.281372 6.089649 5.658488 7.082161 41 O 4.399914 5.126806 6.386796 4.865258 7.245025 42 H 4.427145 5.384891 6.700471 5.182844 7.642328 6 7 8 9 10 6 C 0.000000 7 C 1.387508 0.000000 8 O 4.101798 5.026107 0.000000 9 Si 4.926277 5.849866 1.604853 0.000000 10 H 5.021437 5.431421 2.184994 2.909649 0.000000 11 C 4.858307 5.611191 2.493084 4.016402 2.955489 12 C 5.152460 5.271199 3.671704 4.972699 2.379623 13 C 4.437639 5.281400 2.918219 1.859350 4.072076 14 C 4.873162 5.848072 3.903068 2.857760 5.385271 15 C 4.291866 4.787730 3.588625 2.827955 4.101715 16 C 5.158424 5.972535 5.108987 4.154406 6.434751 17 C 4.610960 4.935247 4.871556 4.133825 5.402483 18 C 5.037077 5.545686 5.510096 4.661429 6.442778 19 H 5.381497 6.503177 4.018461 2.982032 5.759392 20 H 4.406342 4.701530 3.459773 2.937662 3.383778 21 H 5.831370 6.697358 5.953182 5.004310 7.428570 22 H 4.944209 4.966664 5.585499 4.972825 5.779326 23 H 5.637993 6.006808 6.558568 5.744357 7.439971 24 H 6.136145 6.312229 3.999592 5.145924 2.426288 25 H 5.218298 5.059986 4.315490 5.473869 2.768484 26 C 5.633362 6.142464 3.946308 5.473835 3.823661 27 C 5.289082 5.454869 4.349362 5.857695 3.673546 28 H 2.147482 1.082537 6.049534 6.788158 6.492558 29 H 3.846638 3.371096 4.358737 5.364191 3.332430 30 H 2.138514 3.381707 2.294725 3.278740 3.901443 31 H 5.830307 6.388900 4.613543 6.170535 4.818511 32 H 6.647491 7.142718 4.468830 5.865300 4.081277 33 H 4.542682 4.624606 4.497490 6.040231 4.119763 34 H 4.272966 5.199375 2.518778 4.042402 3.625554 35 H 5.660355 6.509412 2.531342 3.794779 3.116656 36 H 3.380144 2.145870 5.920556 6.780397 5.490784 37 H 1.082453 2.146586 4.639769 5.319198 5.873536 38 H 6.233985 6.261396 5.395030 6.871472 4.509847 39 O 6.048205 6.723260 2.595249 1.648219 2.533799 40 H 6.722616 7.371444 3.480034 2.253486 3.404391 41 O 5.951548 7.064303 2.670074 1.641510 4.292861 42 H 6.355948 7.500107 2.815786 2.245724 4.419615 11 12 13 14 15 11 C 0.000000 12 C 2.613246 0.000000 13 C 5.381338 6.025650 0.000000 14 C 6.279254 7.238922 1.396541 0.000000 15 C 5.898561 5.950429 1.398367 2.396865 0.000000 16 C 7.439948 8.201465 2.424513 1.389155 2.770763 17 C 7.119317 7.085518 2.426847 2.774844 1.387353 18 C 7.809895 8.134965 2.802448 2.405116 2.402348 19 H 6.269139 7.585248 2.145971 1.083611 3.380784 20 H 5.572188 5.214819 2.153491 3.385006 1.085674 21 H 8.219652 9.159381 3.403084 2.146610 3.853788 22 H 7.694783 7.312594 3.405336 3.857706 2.145589 23 H 8.808564 9.051896 3.885415 3.387300 3.384359 24 H 2.911183 1.097734 6.412313 7.666840 6.405728 25 H 3.634352 1.087980 6.281800 7.545201 5.959700 26 C 1.528437 2.415946 6.795141 7.741445 7.158705 27 C 2.483248 1.516829 6.929653 7.998673 6.990150 28 H 6.646267 6.294898 6.033148 6.447146 5.472211 29 H 4.412881 2.621960 5.586940 6.752975 4.988513 30 H 3.306241 4.485933 3.424432 3.929260 3.898986 31 H 2.174371 3.383289 7.421703 8.239172 7.855803 32 H 2.156337 2.774915 7.359704 8.352540 7.755770 33 H 2.864095 2.153242 6.869718 7.853524 6.867694 34 H 1.090809 3.414118 5.195209 5.901433 5.813345 35 H 1.088574 3.304153 5.405255 6.261217 6.094279 36 H 6.214029 4.913195 6.391956 7.256701 5.586037 37 H 5.487174 6.117712 4.662052 4.782991 4.677903 38 H 3.432976 2.193610 7.972869 9.070787 7.977158 39 O 4.575886 4.892492 2.865449 4.037187 3.306350 40 H 5.527983 5.778820 3.041680 4.080173 3.418887 41 O 4.660272 6.199461 2.773246 3.061227 4.069428 42 H 4.330697 6.129645 3.655508 3.963926 4.913021 16 17 18 19 20 16 C 0.000000 17 C 2.403639 0.000000 18 C 1.387971 1.389066 0.000000 19 H 2.143874 3.858437 3.385114 0.000000 20 H 3.856379 2.137735 3.381177 4.283740 0.000000 21 H 1.083028 3.385480 2.145152 2.468041 4.939402 22 H 3.385880 1.082866 2.147150 4.941302 2.458731 23 H 2.146361 2.146444 1.082967 4.279586 4.273916 24 H 8.714722 7.624387 8.696855 7.956770 5.624766 25 H 8.377727 6.978455 8.129071 8.026198 5.116396 26 C 8.848765 8.340749 9.117843 7.775375 6.705962 27 C 8.966439 8.075545 9.001594 8.233451 6.387159 28 H 6.364315 5.370988 5.843725 7.125902 5.473961 29 H 7.319657 5.726455 6.868786 7.407250 4.224364 30 H 4.748563 4.722623 5.098004 4.122727 4.071238 31 H 9.318776 8.979034 9.655324 8.198098 7.497033 32 H 9.528879 9.007349 9.823441 8.343867 7.244662 33 H 8.708206 7.826661 8.696836 8.132400 6.340874 34 H 7.010104 6.934558 7.468960 5.823564 5.664946 35 H 7.528113 7.388193 8.023617 6.120308 5.815276 36 H 7.411305 5.779722 6.730907 8.027324 5.105284 37 H 4.928785 4.826089 4.950318 5.191449 5.014325 38 H 10.030753 9.049424 10.021845 9.313319 7.310388 39 O 5.186541 4.638857 5.433184 4.297451 2.988743 40 H 5.128597 4.618915 5.352959 4.360313 3.195560 41 O 4.439644 5.188330 5.338008 2.592414 4.429140 42 H 5.342301 6.081444 6.259994 3.408382 5.169977 21 22 23 24 25 21 H 0.000000 22 H 4.281034 0.000000 23 H 2.472232 2.473627 0.000000 24 H 9.683258 7.874133 9.653434 0.000000 25 H 9.376517 7.043714 8.976961 1.747651 0.000000 26 C 9.646361 8.800645 10.081545 2.655316 3.418180 27 C 9.844090 8.355688 9.899735 2.144930 2.205076 28 H 6.988424 5.295258 6.123947 7.347607 6.021700 29 H 8.305519 5.650700 7.587356 3.527525 1.939452 30 H 5.440868 5.397652 5.976472 5.248649 4.952418 31 H 10.041960 9.471749 10.591847 3.712765 4.302210 32 H 10.341705 9.470266 10.820246 2.565335 3.780979 33 H 9.551293 8.075634 9.531437 3.055887 2.548001 34 H 7.701746 7.576262 8.433909 3.905597 4.330695 35 H 8.274906 8.044992 9.065346 3.276155 4.350358 36 H 8.270608 5.480467 7.158591 5.906481 4.286492 37 H 5.425038 5.254747 5.458673 7.077028 6.259034 38 H 10.920400 9.265763 10.904459 2.513708 2.611140 39 O 6.107386 5.264207 6.477568 4.783426 5.272087 40 H 6.014092 5.227237 6.352508 5.628232 6.083647 41 O 5.009947 6.158656 6.382791 6.277316 6.856799 42 H 5.866576 7.031532 7.305767 6.120503 6.904156 26 27 28 29 30 26 C 0.000000 27 C 1.534553 0.000000 28 H 7.129788 6.411221 0.000000 29 H 4.569963 3.406632 4.261924 0.000000 30 H 4.483349 4.674711 4.275730 4.283550 0.000000 31 H 1.090097 2.189338 7.300725 5.262569 4.749910 32 H 1.092224 2.147489 8.148971 5.248231 5.386276 33 H 2.170519 1.094777 5.516612 3.096502 4.272506 34 H 2.196277 3.097792 6.176526 4.713570 2.625301 35 H 2.204264 3.359382 7.552447 5.262798 3.861761 36 H 6.402669 5.270853 2.476885 2.433893 4.931051 37 H 6.336273 6.159708 2.477797 4.929075 2.454770 38 H 2.179732 1.090983 7.157184 4.012825 5.750271 39 O 5.834419 6.065151 7.693426 5.457051 4.621308 40 H 6.785970 6.998465 8.291639 6.189652 5.380655 41 O 6.166837 6.878334 7.951686 6.881401 4.060976 42 H 5.788243 6.680265 8.425036 7.153522 4.320004 31 32 33 34 35 31 H 0.000000 32 H 1.756862 0.000000 33 H 2.453013 3.046151 0.000000 34 H 2.380766 3.010308 3.118485 0.000000 35 H 2.807455 2.359855 3.898402 1.742564 0.000000 36 H 6.812808 7.265840 4.537545 6.149531 7.160739 37 H 6.413799 7.364272 5.395428 4.742438 6.212755 38 H 2.626060 2.408782 1.760883 4.083411 4.190687 39 O 6.718829 5.994406 6.459423 4.960682 4.249316 40 H 7.672783 6.910865 7.391033 5.887873 5.157096 41 O 6.710598 6.468693 7.096512 4.531772 4.156086 42 H 6.279485 5.993552 6.981379 4.239936 3.658737 36 37 38 39 40 36 H 0.000000 37 H 4.279560 0.000000 38 H 5.814869 7.116022 0.000000 39 O 7.195070 6.616553 6.947829 0.000000 40 H 7.825850 7.238892 7.861415 0.959827 0.000000 41 O 8.235842 6.111696 7.884233 2.725411 3.029029 42 H 8.649544 6.531673 7.643869 3.142284 3.549082 41 42 41 O 0.000000 42 H 0.959655 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3822215 0.2153522 0.1600882 Leave Link 202 at Mon Mar 5 14:10:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.7051366529 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032804544 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.7018561985 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20594 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 390.859 Ang**2 GePol: Cavity volume = 490.587 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152870984 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.6865691001 Hartrees. Leave Link 301 at Mon Mar 5 14:10:11 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44891 LenP2D= 97040. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.71D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 14:10:14 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 14:10:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000031 0.000031 Rot= 1.000000 -0.000007 0.000006 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46493264318 Leave Link 401 at Mon Mar 5 14:10:22 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 7.53D-15 for 2594 2229. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-14 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-13 for 2597 2536. E= -1479.00663262592 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00663262592 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-05 BMatP= 3.35D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=7.77D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 E= -1479.00668101749 Delta-E= -0.000048391576 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00668101749 IErMin= 2 ErrMin= 6.12D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.24D-04 DE=-4.84D-05 OVMax= 4.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.10D+00 E= -1479.00668416604 Delta-E= -0.000003148550 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00668416604 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.114D+00 0.913D+00 Coeff: -0.272D-01 0.114D+00 0.913D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=4.69D-05 DE=-3.15D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 1.00D+00 1.12D+00 9.76D-01 E= -1479.00668429824 Delta-E= -0.000000132196 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00668429824 IErMin= 4 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.110D+00 0.522D+00 0.586D+00 Coeff: 0.191D-02-0.110D+00 0.522D+00 0.586D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=2.63D-05 DE=-1.32D-07 OVMax= 8.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.56D-01 E= -1479.00668439884 Delta-E= -0.000000100606 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00668439884 IErMin= 5 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.563D-01 0.128D+00 0.231D+00 0.695D+00 Coeff: 0.317D-02-0.563D-01 0.128D+00 0.231D+00 0.695D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.11D-06 DE=-1.01D-07 OVMax= 1.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.70D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.96D-01 8.05D-01 E= -1479.00668440273 Delta-E= -0.000000003888 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00668440273 IErMin= 6 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.390D-02 0.405D-01 0.280D+00 0.688D+00 Coeff: 0.112D-02-0.129D-01 0.390D-02 0.405D-01 0.280D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.71D-06 DE=-3.89D-09 OVMax= 4.92D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.15D+00 7.01D-01 8.48D-01 CP: 9.31D-01 E= -1479.00668440317 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00668440317 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.304D-02-0.160D-01-0.161D-01 0.123D-01 0.245D+00 Coeff-Com: 0.772D+00 Coeff: -0.121D-04 0.304D-02-0.160D-01-0.161D-01 0.123D-01 0.245D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.13D-07 DE=-4.42D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 1.00D+00 1.12D+00 1.15D+00 7.05D-01 8.62D-01 CP: 1.01D+00 9.16D-01 E= -1479.00668440324 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00668440324 IErMin= 8 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.247D-02-0.853D-02-0.110D-01-0.120D-01 0.775D-01 Coeff-Com: 0.383D+00 0.569D+00 Coeff: -0.827D-04 0.247D-02-0.853D-02-0.110D-01-0.120D-01 0.775D-01 Coeff: 0.383D+00 0.569D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.46D-07 DE=-6.59D-11 OVMax= 7.87D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00668440 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735594277D+03 PE=-7.590937781460D+03 EE= 2.582508933679D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 14:26:34 2018, MaxMem= 3087007744 cpu: 11603.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44315826D+02 Leave Link 801 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 14:26:35 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44891 LenP2D= 97040. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 14:26:58 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 14:26:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 14:31:45 2018, MaxMem= 3087007744 cpu: 3440.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.91809818D-01-1.63555287D-01 1.62890485D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000056842 -0.000078088 -0.000138245 2 6 -0.000048576 0.000045705 -0.000041454 3 6 -0.000345372 0.000385413 -0.000012810 4 6 0.000155005 -0.000243732 -0.000122976 5 6 -0.000388157 0.000416658 0.000015270 6 6 0.000125119 -0.000216488 -0.000097144 7 6 -0.000159349 0.000105080 -0.000068948 8 8 0.000013565 -0.000000537 -0.000084093 9 14 0.000059940 0.000053672 0.000025276 10 1 0.000006013 -0.000005417 -0.000010971 11 6 -0.000008431 -0.000033305 -0.000041677 12 6 0.000064050 -0.000108095 0.000079722 13 6 0.000065759 -0.000017754 0.000041210 14 6 0.000044101 0.000011938 0.000025441 15 6 0.000105791 -0.000070920 0.000070692 16 6 0.000062627 -0.000007951 0.000039505 17 6 0.000123518 -0.000089926 0.000085106 18 6 0.000101806 -0.000059134 0.000068116 19 1 0.000001520 0.000004769 0.000000514 20 1 0.000010170 -0.000008078 0.000007088 21 1 0.000004088 0.000001504 0.000002191 22 1 0.000012333 -0.000011094 0.000008549 23 1 0.000009534 -0.000006115 0.000006471 24 1 0.000016489 -0.000005777 0.000011166 25 1 0.000001655 -0.000015158 0.000016832 26 6 -0.000015653 -0.000068030 -0.000020673 27 6 -0.000029548 -0.000154130 0.000078482 28 1 -0.000016163 0.000009751 -0.000004436 29 1 -0.000048620 0.000046010 0.000000520 30 1 0.000038357 -0.000033857 -0.000007636 31 1 -0.000005379 -0.000006032 -0.000007411 32 1 0.000002458 -0.000000502 0.000000996 33 1 -0.000011505 -0.000014954 0.000003594 34 1 -0.000002148 -0.000002114 -0.000003664 35 1 -0.000000422 -0.000002006 -0.000003640 36 1 -0.000065418 0.000048002 -0.000002521 37 1 0.000033974 -0.000031170 -0.000015523 38 1 -0.000001830 -0.000016954 0.000014154 39 8 0.000039791 0.000067719 0.000066988 40 1 0.000004050 0.000005100 0.000008127 41 8 -0.000009112 0.000097104 0.000009391 42 1 -0.000002873 0.000008894 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416658 RMS 0.000090813 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 14:31:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 300 Point Number: 270 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445371 -0.297211 -1.266125 2 6 1.552739 -0.387368 0.566714 3 6 2.544450 0.283182 1.281680 4 6 0.643263 -1.173073 1.277823 5 6 2.627785 0.171120 2.663078 6 6 0.735335 -1.297542 2.655790 7 6 1.728054 -0.625250 3.354153 8 8 -0.332893 -0.527795 -1.228940 9 14 -1.653027 0.380958 -1.312405 10 1 1.154088 0.964996 -1.807437 11 6 1.520392 -1.953715 -2.093555 12 6 3.286704 -0.079172 -1.651639 13 6 -2.309795 0.944334 0.333331 14 6 -3.473627 0.409786 0.890180 15 6 -1.618394 1.917694 1.061321 16 6 -3.932982 0.833332 2.130887 17 6 -2.071065 2.343831 2.301580 18 6 -3.231953 1.800817 2.837284 19 1 -4.027610 -0.341843 0.340299 20 1 -0.710735 2.350977 0.652531 21 1 -4.839270 0.410286 2.546367 22 1 -1.520707 3.097625 2.850671 23 1 -3.589151 2.132731 3.804269 24 1 3.303036 0.268480 -2.692740 25 1 3.807364 0.679128 -1.070610 26 6 2.962179 -2.349716 -2.410655 27 6 3.899951 -1.464593 -1.578794 28 1 1.795312 -0.716448 4.430743 29 1 3.259567 0.913294 0.775077 30 1 -0.149446 -1.680280 0.746885 31 1 3.129654 -3.410281 -2.222330 32 1 3.166678 -2.172823 -3.468881 33 1 3.922467 -1.810421 -0.540318 34 1 1.037791 -2.634716 -1.391274 35 1 0.874950 -1.913527 -2.969216 36 1 3.400297 0.710217 3.196396 37 1 0.020486 -1.914924 3.184499 38 1 4.921759 -1.508980 -1.958506 39 8 -1.237517 1.695641 -2.215503 40 1 -1.898422 2.384688 -2.313926 41 8 -2.892061 -0.458022 -1.987284 42 1 -2.672216 -1.056963 -2.704135 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 29.99218 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. Point Number271 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 14:31:45 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445694 -0.297694 -1.266957 2 6 0 1.551853 -0.386726 0.565861 3 6 0 2.539315 0.289172 1.281624 4 6 0 0.645580 -1.176879 1.276056 5 6 0 2.621833 0.177632 2.663128 6 6 0 0.737055 -1.300959 2.654081 7 6 0 1.725696 -0.623545 3.353322 8 8 0 -0.332726 -0.527820 -1.229913 9 14 0 -1.652630 0.381314 -1.312237 10 1 0 1.155148 0.964111 -1.809525 11 6 0 1.520261 -1.954232 -2.094218 12 6 0 3.287670 -0.080856 -1.650385 13 6 0 -2.308778 0.944048 0.333965 14 6 0 -3.472939 0.409969 0.890574 15 6 0 -1.616732 1.916587 1.062435 16 6 0 -3.932013 0.833199 2.131490 17 6 0 -2.069133 2.342423 2.302900 18 6 0 -3.230368 1.799899 2.838347 19 1 0 -4.027400 -0.341041 0.340331 20 1 0 -0.708819 2.349517 0.653839 21 1 0 -4.838563 0.410521 2.546773 22 1 0 -1.518302 3.095613 2.852345 23 1 0 -3.587354 2.131584 3.805490 24 1 0 3.306050 0.267661 -2.691146 25 1 0 3.808269 0.676166 -1.067654 26 6 0 2.961933 -2.350746 -2.410976 27 6 0 3.899491 -1.466947 -1.577568 28 1 0 1.792465 -0.714431 4.429967 29 1 0 3.251403 0.923214 0.775578 30 1 0 -0.144276 -1.687784 0.744346 31 1 0 3.128693 -3.411601 -2.223647 32 1 0 3.167163 -2.172847 -3.468898 33 1 0 3.920308 -1.813317 -0.539226 34 1 0 1.037390 -2.635062 -1.391948 35 1 0 0.874877 -1.913901 -2.969912 36 1 0 3.390891 0.720870 3.197241 37 1 0 0.024934 -1.922010 3.182173 38 1 0 4.921764 -1.512075 -1.955937 39 8 0 -1.237047 1.696423 -2.214722 40 1 0 -1.897756 2.385761 -2.312418 41 8 0 -2.892173 -0.456890 -1.987175 42 1 0 -2.672740 -1.055377 -2.704530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838048 0.000000 3 C 2.834728 1.394358 0.000000 4 C 2.807145 1.396442 2.394904 0.000000 5 C 4.129747 2.421133 1.388454 2.768438 0.000000 6 C 4.108923 2.420822 2.767724 1.386621 2.395559 7 C 4.640211 2.802899 2.405611 2.405798 1.386115 8 O 1.793630 2.606982 3.901783 2.767353 4.937900 9 Si 3.172178 3.792868 4.930416 3.795918 5.840894 10 H 1.403905 2.761267 3.453499 3.790028 4.772247 11 C 1.853116 3.087732 4.179430 3.567645 5.328287 12 C 1.893914 2.831671 3.048545 4.092183 4.372248 13 C 4.266255 4.090135 4.983063 3.756873 5.506661 14 C 5.417442 5.097912 6.026169 4.430450 6.351550 15 C 4.439320 3.948642 4.468697 3.838388 4.853001 16 C 6.461276 5.831998 6.549528 5.072134 6.607973 17 C 5.662870 4.855626 5.147488 4.561750 5.178923 18 C 6.566504 5.728452 6.164002 5.130784 6.075419 19 H 5.704385 5.583997 6.663703 4.838487 7.062345 20 H 3.916518 3.550410 3.897372 3.828449 4.455061 21 H 7.384984 6.737732 7.486549 5.848965 7.464937 22 H 6.104789 5.174993 5.177599 5.041951 5.068642 23 H 7.547362 6.576362 6.877532 5.938156 6.608852 24 H 2.410160 3.756798 4.046140 4.990340 5.398566 25 H 2.563179 2.981530 2.697983 4.350787 3.946505 26 C 2.796924 3.835004 4.558845 4.509729 5.679340 27 C 2.735827 3.357464 3.620636 4.337654 4.724463 28 H 5.722662 3.885434 3.387782 3.387677 2.146007 29 H 2.987165 2.156014 1.079426 3.383960 2.124875 30 H 2.916452 2.145102 3.376193 1.080561 3.848748 31 H 3.666628 4.406546 5.131278 4.838156 6.084413 32 H 3.365738 4.698801 5.387317 5.464880 6.589680 33 H 2.991726 2.977576 3.105334 3.797913 3.988106 34 H 2.376052 3.025343 4.237323 3.065625 5.183180 35 H 2.416198 3.910531 5.069461 4.315556 6.257596 36 H 4.974970 3.396025 2.140359 3.850861 1.082513 37 H 4.944868 3.396125 3.850133 2.138622 3.379614 38 H 3.745996 4.356854 4.404811 5.370651 5.429601 39 O 3.474459 4.455235 5.335325 4.897519 6.402430 40 H 4.412775 5.279298 6.082797 5.660222 7.075209 41 O 4.400130 5.125650 6.383002 4.866493 7.241008 42 H 4.427437 5.384212 6.697966 5.183732 7.639671 6 7 8 9 10 6 C 0.000000 7 C 1.387530 0.000000 8 O 4.102145 5.025168 0.000000 9 Si 4.926694 5.847244 1.604820 0.000000 10 H 5.022860 5.431498 2.185310 2.910424 0.000000 11 C 4.856596 5.611472 2.493038 4.016653 2.954840 12 C 5.150021 5.269853 3.672035 4.973380 2.380111 13 C 4.438479 5.277390 2.918371 1.859349 4.073541 14 C 4.874555 5.844578 3.903441 2.857748 5.386725 15 C 4.292581 4.782495 3.588685 2.827971 4.103497 16 C 5.160226 5.968639 5.109430 4.154401 6.436455 17 C 4.612185 4.929612 4.871773 4.133841 5.404422 18 C 5.038822 5.540835 5.510476 4.661436 6.444689 19 H 5.382835 6.500464 4.018852 2.981998 5.760565 20 H 4.406529 4.696080 3.459630 2.937696 3.385541 21 H 5.833369 6.693976 5.953689 5.004296 7.430234 22 H 4.945279 4.960508 5.585668 4.972847 5.781321 23 H 5.639912 6.001974 6.558987 5.744365 7.441956 24 H 6.134473 6.310893 4.001086 5.148089 2.426660 25 H 5.214661 5.056816 4.315524 5.474319 2.769897 26 C 5.630892 6.143178 3.946232 5.474081 3.822890 27 C 5.285396 5.454392 4.349078 5.857688 3.673589 28 H 2.147481 1.082535 6.048595 6.785443 6.492683 29 H 3.846773 3.371203 4.355856 5.357440 3.328470 30 H 2.138566 3.381739 2.297549 3.284178 3.904268 31 H 5.828120 6.390951 4.613581 6.170731 4.818011 32 H 6.645035 7.142888 4.468600 5.865605 4.079488 33 H 4.537932 4.624263 4.496427 6.039171 4.119936 34 H 4.270876 5.199765 2.518718 4.042410 3.625229 35 H 5.658975 6.509393 2.531229 3.795285 3.115767 36 H 3.380186 2.145854 5.918128 6.774053 5.488662 37 H 1.082452 2.146601 4.640926 5.321583 5.875724 38 H 6.229658 6.260398 5.394955 6.871822 4.510025 39 O 6.048688 6.720359 2.595169 1.648242 2.534377 40 H 6.723113 7.367899 3.479955 2.253499 3.405028 41 O 5.951891 7.062110 2.670064 1.641522 4.293205 42 H 6.356236 7.498686 2.815755 2.245704 4.419513 11 12 13 14 15 11 C 0.000000 12 C 2.613476 0.000000 13 C 5.381230 6.025636 0.000000 14 C 6.279369 7.239007 1.396541 0.000000 15 C 5.898171 5.949986 1.398366 2.396860 0.000000 16 C 7.440005 8.201335 2.424516 1.389153 2.770764 17 C 7.118963 7.084919 2.426848 2.774836 1.387356 18 C 7.809749 8.134542 2.802453 2.405113 2.402353 19 H 6.269447 7.585572 2.145963 1.083610 3.380775 20 H 5.571613 5.214220 2.153493 3.385004 1.085673 21 H 8.219824 9.159326 3.403085 2.146608 3.853789 22 H 7.694302 7.311764 3.405338 3.857699 2.145593 23 H 8.808415 9.051376 3.885420 3.387297 3.384364 24 H 2.912417 1.097719 6.413664 7.668355 6.406413 25 H 3.634254 1.087971 6.281286 7.544634 5.958738 26 C 1.528390 2.415989 6.794907 7.741406 7.158135 27 C 2.482963 1.516863 6.928885 7.997954 6.989037 28 H 6.646517 6.293467 6.028928 6.443296 5.466732 29 H 4.417270 2.625789 5.577730 6.744882 4.976728 30 H 3.301383 4.482768 3.432203 3.937251 3.906507 31 H 2.174335 3.383454 7.421533 8.239195 7.855380 32 H 2.156344 2.774515 7.359532 8.352657 7.755134 33 H 2.863230 2.153213 6.867826 7.851588 6.865590 34 H 1.090815 3.413871 5.194770 5.901287 5.812561 35 H 1.088572 3.304962 5.405472 6.261567 6.094307 36 H 6.217311 4.914559 6.382349 7.247726 5.573457 37 H 5.484282 6.114647 4.666133 4.787972 4.682220 38 H 3.432906 2.193630 7.972260 9.070167 7.976104 39 O 4.576522 4.893901 2.865394 4.036960 3.306417 40 H 5.528652 5.780237 3.041516 4.079719 3.418879 41 O 4.660801 6.200426 2.773205 3.061074 4.069430 42 H 4.331475 6.130856 3.655492 3.963879 4.913018 16 17 18 19 20 16 C 0.000000 17 C 2.403635 0.000000 18 C 1.387970 1.389066 0.000000 19 H 2.143873 3.858428 3.385110 0.000000 20 H 3.856378 2.137734 3.381178 4.283734 0.000000 21 H 1.083028 3.385479 2.145153 2.468039 4.939402 22 H 3.385876 1.082867 2.147148 4.941294 2.458729 23 H 2.146361 2.146445 1.082968 4.279584 4.273916 24 H 8.715918 7.624810 8.697575 7.958635 5.625143 25 H 8.376822 6.977169 8.127855 8.025885 5.115440 26 C 8.848616 8.340149 9.117447 7.775563 6.705221 27 C 8.965503 8.074267 9.000415 8.232958 6.386008 28 H 6.359859 5.364765 5.838148 7.122876 5.468395 29 H 7.310819 5.714453 6.858349 7.400592 4.211000 30 H 4.756729 4.730404 5.106147 4.129842 4.077585 31 H 9.318752 8.978631 9.655112 8.198292 7.496460 32 H 9.528848 9.006670 9.823057 8.344308 7.243754 33 H 8.706074 7.824401 8.694568 8.130639 6.338881 34 H 7.009880 6.933811 7.468469 5.823694 5.663967 35 H 7.528416 7.388236 8.023791 6.120777 5.815187 36 H 7.400903 5.765513 6.718198 8.020014 5.092053 37 H 4.934830 4.831525 4.956594 5.195858 5.017650 38 H 10.029793 9.048066 10.020559 9.312986 7.309330 39 O 5.186286 4.638814 5.433005 4.297166 2.989014 40 H 5.128057 4.618702 5.352520 4.359806 3.195867 41 O 4.439482 5.188284 5.337896 2.592190 4.429211 42 H 5.342245 6.081426 6.259955 3.408308 5.170004 21 22 23 24 25 21 H 0.000000 22 H 4.281032 0.000000 23 H 2.472236 2.473624 0.000000 24 H 9.684572 7.874134 9.653990 0.000000 25 H 9.375625 7.042192 8.975578 1.747806 0.000000 26 C 9.646326 8.799880 10.081115 2.655742 3.418039 27 C 9.843204 8.354254 9.898463 2.145016 2.204827 28 H 6.984445 5.288337 6.118188 7.346135 6.018393 29 H 8.297442 5.637585 7.576881 3.528585 1.941298 30 H 5.448665 5.404858 5.984392 5.247011 4.949163 31 H 10.042047 9.471225 10.591633 3.713082 4.302090 32 H 10.341844 9.469338 10.819812 2.565202 3.780722 33 H 9.549171 8.073341 9.529102 3.055903 2.547413 34 H 7.701683 7.575369 8.433417 3.906474 4.329800 35 H 8.275273 8.044950 9.065513 3.278342 4.351071 36 H 8.260953 5.464296 7.145347 5.906412 4.285502 37 H 5.431210 5.259935 5.465233 7.075045 6.255011 38 H 10.919468 9.264169 10.902999 2.513667 2.611000 39 O 6.107070 5.264220 6.477365 4.786238 5.273699 40 H 6.013456 5.227108 6.352019 5.631109 6.085300 41 O 5.009743 6.158633 6.382667 6.280010 6.857496 42 H 5.866501 7.031523 7.305724 6.123442 6.905148 26 27 28 29 30 26 C 0.000000 27 C 1.534498 0.000000 28 H 7.130475 6.410640 0.000000 29 H 4.577853 3.416165 4.262035 0.000000 30 H 4.477065 4.668202 4.275766 4.283565 0.000000 31 H 1.090098 2.189344 7.302795 5.272669 4.742664 32 H 1.092230 2.147493 8.149161 5.254357 5.380738 33 H 2.170429 1.094788 5.516171 3.108817 4.264290 34 H 2.196161 3.096865 6.176864 4.718194 2.618668 35 H 2.204325 3.359565 7.552410 5.265529 3.858175 36 H 6.408660 5.276743 2.476827 2.434101 4.931096 37 H 6.331911 6.154219 2.477781 4.929209 2.454892 38 H 2.179763 1.090983 7.156013 4.022676 5.743446 39 O 5.835197 6.066044 7.690387 5.448480 4.626348 40 H 6.786810 6.999388 8.287863 6.179693 5.386304 41 O 6.167402 6.878567 7.949331 6.876120 4.065371 42 H 5.789101 6.680842 8.423500 7.149927 4.322941 31 32 33 34 35 31 H 0.000000 32 H 1.756884 0.000000 33 H 2.453251 3.046222 0.000000 34 H 2.380817 3.010531 3.116668 0.000000 35 H 2.807082 2.360215 3.897821 1.742543 0.000000 36 H 6.821444 7.270561 4.545720 6.153202 7.162829 37 H 6.408986 7.360249 5.388373 4.738786 6.210525 38 H 2.625828 2.409210 1.760890 4.082591 4.191290 39 O 6.719500 5.995104 6.459403 4.961027 4.250291 40 H 7.673492 6.911711 7.390964 5.888209 5.158186 41 O 6.710966 6.469587 7.095516 4.532128 4.156839 42 H 6.280101 5.994786 6.980781 4.240677 3.659655 36 37 38 39 40 36 H 0.000000 37 H 4.279569 0.000000 38 H 5.821071 7.109654 0.000000 39 O 7.187410 6.619074 6.949273 0.000000 40 H 7.816520 7.241835 7.862956 0.959827 0.000000 41 O 8.230564 6.113776 7.884923 2.725432 3.029078 42 H 8.646015 6.533130 7.644963 3.142218 3.549054 41 42 41 O 0.000000 42 H 0.959654 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3822783 0.2154093 0.1601557 Leave Link 202 at Mon Mar 5 14:31:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.8182859106 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032813253 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.8150045854 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20591 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.60% GePol: Cavity surface area = 390.907 Ang**2 GePol: Cavity volume = 490.621 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152873917 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.7997171937 Hartrees. Leave Link 301 at Mon Mar 5 14:31:46 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44892 LenP2D= 97044. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.73D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 14:31:49 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 14:31:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000031 0.000031 Rot= 1.000000 -0.000007 0.000006 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46499454794 Leave Link 401 at Mon Mar 5 14:31:58 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 1.02D-14 for 2202 62. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-13 for 2670 2539. E= -1479.00666836524 DIIS: error= 2.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00666836524 IErMin= 1 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.78D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1479.00671648773 Delta-E= -0.000048122491 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00671648773 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.23D-04 DE=-4.81D-05 OVMax= 4.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 1.10D+00 E= -1479.00671961656 Delta-E= -0.000003128831 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00671961656 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.116D+00 0.912D+00 Coeff: -0.274D-01 0.116D+00 0.912D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=4.67D-05 DE=-3.13D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.08D-07 CP: 1.00D+00 1.12D+00 9.74D-01 E= -1479.00671974759 Delta-E= -0.000000131030 Rises=F Damp=F DIIS: error= 9.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00671974759 IErMin= 4 ErrMin= 9.34D-06 ErrMax= 9.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.110D+00 0.522D+00 0.587D+00 Coeff: 0.192D-02-0.110D+00 0.522D+00 0.587D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=2.64D-05 DE=-1.31D-07 OVMax= 8.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.55D-01 E= -1479.00671984808 Delta-E= -0.000000100492 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00671984808 IErMin= 5 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 9.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.563D-01 0.128D+00 0.230D+00 0.695D+00 Coeff: 0.317D-02-0.563D-01 0.128D+00 0.230D+00 0.695D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.09D-06 DE=-1.00D-07 OVMax= 1.79D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.68D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.95D-01 8.05D-01 E= -1479.00671985206 Delta-E= -0.000000003980 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00671985206 IErMin= 6 ErrMin= 5.68D-07 ErrMax= 5.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.388D-02 0.401D-01 0.280D+00 0.688D+00 Coeff: 0.112D-02-0.129D-01 0.388D-02 0.401D-01 0.280D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.72D-06 DE=-3.98D-09 OVMax= 4.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.99D-01 8.49D-01 CP: 9.29D-01 E= -1479.00671985237 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00671985237 IErMin= 7 ErrMin= 1.50D-07 ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.303D-02-0.160D-01-0.161D-01 0.124D-01 0.244D+00 Coeff-Com: 0.772D+00 Coeff: -0.120D-04 0.303D-02-0.160D-01-0.161D-01 0.124D-01 0.244D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.15D-07 DE=-3.02D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.33D-09 CP: 1.00D+00 1.12D+00 1.14D+00 7.03D-01 8.63D-01 CP: 1.01D+00 9.16D-01 E= -1479.00671985253 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00671985253 IErMin= 8 ErrMin= 7.22D-08 ErrMax= 7.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-12 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.248D-02-0.855D-02-0.110D-01-0.120D-01 0.775D-01 Coeff-Com: 0.383D+00 0.568D+00 Coeff: -0.831D-04 0.248D-02-0.855D-02-0.110D-01-0.120D-01 0.775D-01 Coeff: 0.383D+00 0.568D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.45D-07 DE=-1.67D-10 OVMax= 7.87D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00671985 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735660615D+03 PE=-7.591165612108D+03 EE= 2.582623514446D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 14:48:05 2018, MaxMem= 3087007744 cpu: 11550.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 14:48:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44697555D+02 Leave Link 801 at Mon Mar 5 14:48:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 14:48:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 14:48:06 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 14:48:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 14:48:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44892 LenP2D= 97044. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 14:48:28 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 14:48:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 14:53:15 2018, MaxMem= 3087007744 cpu: 3440.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.92351740D-01-1.64030076D-01 1.62922791D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000053897 -0.000080500 -0.000138090 2 6 -0.000048993 0.000043873 -0.000041712 3 6 -0.000346701 0.000379885 -0.000014518 4 6 0.000153758 -0.000242024 -0.000120885 5 6 -0.000389397 0.000416716 0.000012892 6 6 0.000125225 -0.000212195 -0.000095180 7 6 -0.000161829 0.000109076 -0.000068159 8 8 0.000013071 -0.000001825 -0.000085524 9 14 0.000060420 0.000053396 0.000024537 10 1 0.000005921 -0.000005372 -0.000010801 11 6 -0.000007926 -0.000033224 -0.000043426 12 6 0.000062523 -0.000106423 0.000081263 13 6 0.000066966 -0.000018710 0.000041601 14 6 0.000044666 0.000011967 0.000025094 15 6 0.000107900 -0.000073142 0.000071620 16 6 0.000063115 -0.000007777 0.000039219 17 6 0.000125408 -0.000091847 0.000085858 18 6 0.000102802 -0.000059914 0.000068115 19 1 0.000001558 0.000004893 0.000000481 20 1 0.000010435 -0.000008419 0.000007266 21 1 0.000004114 0.000001606 0.000002112 22 1 0.000012476 -0.000011371 0.000008599 23 1 0.000009595 -0.000006154 0.000006453 24 1 0.000016411 -0.000005740 0.000011673 25 1 0.000001153 -0.000015649 0.000017227 26 6 -0.000014448 -0.000066302 -0.000021145 27 6 -0.000029694 -0.000152221 0.000079366 28 1 -0.000016470 0.000010284 -0.000004435 29 1 -0.000047359 0.000046055 -0.000001049 30 1 0.000038860 -0.000033917 -0.000006967 31 1 -0.000005182 -0.000005912 -0.000007482 32 1 0.000002627 -0.000000306 0.000001002 33 1 -0.000011487 -0.000014861 0.000003638 34 1 -0.000002174 -0.000002161 -0.000003950 35 1 -0.000000260 -0.000001909 -0.000003855 36 1 -0.000065379 0.000047686 -0.000002974 37 1 0.000033560 -0.000030696 -0.000014946 38 1 -0.000001771 -0.000016668 0.000014204 39 8 0.000040500 0.000067875 0.000067392 40 1 0.000004216 0.000005038 0.000008228 41 8 -0.000009214 0.000097932 0.000008830 42 1 -0.000002898 0.000008961 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416716 RMS 0.000090691 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 14:53:16 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 300 Point Number: 271 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445694 -0.297694 -1.266957 2 6 1.551853 -0.386726 0.565861 3 6 2.539315 0.289172 1.281624 4 6 0.645580 -1.176879 1.276056 5 6 2.621833 0.177632 2.663128 6 6 0.737055 -1.300959 2.654081 7 6 1.725696 -0.623545 3.353322 8 8 -0.332726 -0.527820 -1.229913 9 14 -1.652630 0.381314 -1.312237 10 1 1.155148 0.964111 -1.809525 11 6 1.520261 -1.954232 -2.094218 12 6 3.287670 -0.080856 -1.650385 13 6 -2.308778 0.944048 0.333965 14 6 -3.472939 0.409969 0.890574 15 6 -1.616732 1.916587 1.062435 16 6 -3.932013 0.833199 2.131490 17 6 -2.069133 2.342423 2.302900 18 6 -3.230368 1.799899 2.838347 19 1 -4.027400 -0.341041 0.340331 20 1 -0.708819 2.349517 0.653839 21 1 -4.838563 0.410521 2.546773 22 1 -1.518302 3.095613 2.852345 23 1 -3.587354 2.131584 3.805490 24 1 3.306050 0.267661 -2.691146 25 1 3.808269 0.676166 -1.067654 26 6 2.961933 -2.350746 -2.410976 27 6 3.899491 -1.466947 -1.577568 28 1 1.792465 -0.714431 4.429967 29 1 3.251403 0.923214 0.775578 30 1 -0.144276 -1.687784 0.744346 31 1 3.128693 -3.411601 -2.223647 32 1 3.167163 -2.172847 -3.468898 33 1 3.920308 -1.813317 -0.539226 34 1 1.037390 -2.635062 -1.391948 35 1 0.874877 -1.913901 -2.969912 36 1 3.390891 0.720870 3.197241 37 1 0.024934 -1.922010 3.182173 38 1 4.921764 -1.512075 -1.955937 39 8 -1.237047 1.696423 -2.214722 40 1 -1.897756 2.385761 -2.312418 41 8 -2.892173 -0.456890 -1.987175 42 1 -2.672740 -1.055377 -2.704530 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.10369 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. Point Number272 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 14:53:16 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.445999 -0.298193 -1.267789 2 6 0 1.550952 -0.386116 0.565004 3 6 0 2.534159 0.295101 1.281529 4 6 0 0.647895 -1.180666 1.274316 5 6 0 2.615843 0.184149 2.663146 6 6 0 0.738774 -1.304311 2.652404 7 6 0 1.723304 -0.621764 3.352495 8 8 0 -0.332566 -0.527863 -1.230906 9 14 0 -1.652228 0.381667 -1.312074 10 1 0 1.156196 0.963222 -1.811585 11 6 0 1.520140 -1.954749 -2.094910 12 6 0 3.288613 -0.082525 -1.649099 13 6 0 -2.307738 0.943744 0.334604 14 6 0 -3.472243 0.410154 0.890963 15 6 0 -1.615032 1.915442 1.063567 16 6 0 -3.931036 0.833069 2.132088 17 6 0 -2.067166 2.340980 2.304235 18 6 0 -3.228764 1.798969 2.839413 19 1 0 -4.027192 -0.340222 0.340350 20 1 0 -0.706847 2.347996 0.655181 21 1 0 -4.837858 0.410772 2.547166 22 1 0 -1.515850 3.093553 2.854043 23 1 0 -3.585540 2.130426 3.806711 24 1 0 3.309061 0.266876 -2.689509 25 1 0 3.809092 0.673230 -1.064634 26 6 0 2.961708 -2.351752 -2.411304 27 6 0 3.899029 -1.469275 -1.576327 28 1 0 1.789574 -0.712293 4.429198 29 1 0 3.243256 0.932957 0.775992 30 1 0 -0.139102 -1.695268 0.741865 31 1 0 3.127766 -3.412896 -2.224980 32 1 0 3.167684 -2.172835 -3.468915 33 1 0 3.918149 -1.816207 -0.538128 34 1 0 1.036986 -2.635430 -1.392679 35 1 0 0.874834 -1.914260 -2.970652 36 1 0 3.381443 0.731502 3.198024 37 1 0 0.029397 -1.928992 3.179905 38 1 0 4.921769 -1.515126 -1.953349 39 8 0 -1.236565 1.697208 -2.213935 40 1 0 -1.897072 2.386844 -2.310890 41 8 0 -2.892288 -0.455745 -1.987073 42 1 0 -2.673271 -1.053779 -2.704933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837900 0.000000 3 C 2.834628 1.394331 0.000000 4 C 2.806782 1.396404 2.394980 0.000000 5 C 4.129581 2.421032 1.388470 2.768463 0.000000 6 C 4.108571 2.420734 2.767819 1.386605 2.395624 7 C 4.639894 2.802737 2.405624 2.405764 1.386118 8 O 1.793711 2.606343 3.899706 2.768319 4.935961 9 Si 3.172252 3.791211 4.925455 3.797481 5.835908 10 H 1.403877 2.761291 3.451453 3.791756 4.770823 11 C 1.853052 3.088155 4.182152 3.565346 5.330529 12 C 1.893974 2.830881 3.049653 4.089701 4.372550 13 C 4.266218 4.087922 4.976080 3.759248 5.499159 14 C 5.417663 5.096351 6.020187 4.433194 6.344802 15 C 4.439067 3.945782 4.459686 3.840721 4.843174 16 C 6.461534 5.830468 6.543058 5.075186 6.600359 17 C 5.662766 4.853118 5.138456 4.564458 5.168298 18 C 6.566628 5.726536 6.156289 5.133833 6.066148 19 H 5.704708 5.582855 6.658887 4.840979 7.056930 20 H 3.915977 3.546993 3.887262 3.830159 4.444596 21 H 7.385348 6.736534 7.480765 5.852035 7.458047 22 H 6.104588 5.172337 5.167853 5.044431 5.056873 23 H 7.547525 6.574587 6.869911 5.941240 6.599461 24 H 2.410724 3.756222 4.046037 4.988897 5.397992 25 H 2.563034 2.979451 2.696834 4.347503 3.944539 26 C 2.796802 3.835670 4.563512 4.506546 5.683349 27 C 2.735687 3.357379 3.625359 4.333512 4.727949 28 H 5.722341 3.885270 3.387783 3.387637 2.145989 29 H 2.987124 2.156006 1.079466 3.384025 2.125020 30 H 2.916003 2.145097 3.376259 1.080594 3.848798 31 H 3.666869 4.408146 5.137822 4.835047 6.090531 32 H 3.365031 4.698797 5.390620 5.461865 6.592577 33 H 2.991371 2.977529 3.111945 3.792548 3.993192 34 H 2.376040 3.025904 4.240392 3.062775 5.185801 35 H 2.416121 3.910655 5.071063 4.313863 6.258923 36 H 4.974908 3.395963 2.140395 3.850886 1.082512 37 H 4.944517 3.396071 3.850227 2.138645 3.379661 38 H 3.745917 4.356509 4.409312 5.366160 5.432941 39 O 3.474618 4.453425 5.329403 4.899107 6.396586 40 H 4.412891 5.277210 6.075909 5.661951 7.068189 41 O 4.400332 5.124483 6.379173 4.867758 7.236955 42 H 4.427716 5.383523 6.695422 5.184656 7.636980 6 7 8 9 10 6 C 0.000000 7 C 1.387550 0.000000 8 O 4.102528 5.024239 0.000000 9 Si 4.927119 5.844595 1.604787 0.000000 10 H 5.024256 5.431530 2.185620 2.911180 0.000000 11 C 4.854955 5.611803 2.492995 4.016913 2.954197 12 C 5.147559 5.268483 3.672348 4.974030 2.380586 13 C 4.439278 5.273308 2.918519 1.859347 4.074966 14 C 4.875934 5.841037 3.903816 2.857733 5.388145 15 C 4.293206 4.777143 3.588741 2.827988 4.105232 16 C 5.162000 5.964687 5.109878 4.154393 6.438123 17 C 4.613314 4.923857 4.871993 4.133856 5.406316 18 C 5.040503 5.535899 5.510862 4.661443 6.446560 19 H 5.384189 6.497729 4.019244 2.981960 5.761711 20 H 4.406594 4.690481 3.459476 2.937735 3.387250 21 H 5.835358 6.690555 5.954202 5.004279 7.431864 22 H 4.946230 4.954206 5.585841 4.972871 5.783271 23 H 5.641767 5.997057 6.559415 5.744372 7.443902 24 H 6.132784 6.309526 4.002571 5.150233 2.427030 25 H 5.210939 5.053567 4.315506 5.474692 2.771261 26 C 5.628473 6.143930 3.946156 5.474330 3.822119 27 C 5.281722 5.453928 4.348789 5.857668 3.673625 28 H 2.147478 1.082533 6.047666 6.782695 6.492758 29 H 3.846910 3.371317 4.352946 5.350673 3.324499 30 H 2.138615 3.381767 2.300454 3.289662 3.907106 31 H 5.826001 6.393055 4.613621 6.170936 4.817509 32 H 6.642626 7.143086 4.468374 5.865919 4.077705 33 H 4.533206 4.623957 4.495369 6.038108 4.120110 34 H 4.268900 5.200245 2.518667 4.042431 3.624913 35 H 5.657677 6.509426 2.531132 3.795815 3.114884 36 H 3.380227 2.145837 5.915681 6.767660 5.486493 37 H 1.082451 2.146614 4.642136 5.323990 5.877887 38 H 6.225339 6.259412 5.394872 6.872153 4.510193 39 O 6.049160 6.717410 2.595092 1.648265 2.534941 40 H 6.723585 7.364290 3.479880 2.253512 3.405649 41 O 5.952262 7.059903 2.670050 1.641533 4.293540 42 H 6.356561 7.497262 2.815714 2.245682 4.419409 11 12 13 14 15 11 C 0.000000 12 C 2.613707 0.000000 13 C 5.381119 6.025566 0.000000 14 C 6.279497 7.239048 1.396541 0.000000 15 C 5.897767 5.949468 1.398365 2.396855 0.000000 16 C 7.440077 8.201159 2.424519 1.389151 2.770765 17 C 7.118603 7.084249 2.426847 2.774828 1.387358 18 C 7.809611 8.134061 2.802457 2.405109 2.402358 19 H 6.269775 7.585863 2.145956 1.083608 3.380766 20 H 5.571003 5.213524 2.153496 3.385003 1.085672 21 H 8.220017 9.159231 3.403086 2.146605 3.853791 22 H 7.693810 7.310856 3.405339 3.857692 2.145597 23 H 8.808277 9.050801 3.885424 3.387294 3.384370 24 H 2.913658 1.097703 6.414970 7.669837 6.407031 25 H 3.634149 1.087963 6.280657 7.543965 5.957638 26 C 1.528344 2.416033 6.794657 7.741370 7.157529 27 C 2.482686 1.516898 6.928079 7.997214 6.987862 28 H 6.646824 6.292013 6.024627 6.439388 5.461118 29 H 4.421544 2.629511 5.568525 6.736800 4.964971 30 H 3.296620 4.479607 3.439946 3.945233 3.913960 31 H 2.174299 3.383619 7.421354 8.239232 7.854926 32 H 2.156352 2.774121 7.359353 8.352784 7.754468 33 H 2.862379 2.153190 6.865906 7.849642 6.863434 34 H 1.090822 3.413634 5.194341 5.901165 5.811780 35 H 1.088569 3.305765 5.405707 6.261953 6.094340 36 H 6.220574 4.915879 6.372676 7.238703 5.560790 37 H 5.481482 6.111563 4.670176 4.792947 4.686438 38 H 3.432840 2.193652 7.971608 9.069523 7.974982 39 O 4.577158 4.895276 2.865339 4.036725 3.306491 40 H 5.529323 5.781615 3.041352 4.079256 3.418878 41 O 4.661347 6.201375 2.773167 3.060918 4.069437 42 H 4.332270 6.132061 3.655475 3.963826 4.913016 16 17 18 19 20 16 C 0.000000 17 C 2.403631 0.000000 18 C 1.387969 1.389065 0.000000 19 H 2.143871 3.858419 3.385106 0.000000 20 H 3.856379 2.137732 3.381179 4.283729 0.000000 21 H 1.083029 3.385477 2.145154 2.468037 4.939403 22 H 3.385872 1.082868 2.147145 4.941285 2.458727 23 H 2.146361 2.146446 1.082968 4.279582 4.273916 24 H 8.717074 7.625169 8.698244 7.960479 5.625436 25 H 8.375808 6.975749 8.126517 8.025485 5.114324 26 C 8.848469 8.339521 9.117042 7.775768 6.704420 27 C 8.964544 8.072935 8.999200 8.232460 6.384769 28 H 6.355331 5.358394 5.832458 7.119823 5.462664 29 H 7.302016 5.702511 6.847972 7.393929 4.197647 30 H 4.764868 4.738114 5.114236 4.136981 4.083850 31 H 9.318742 8.978207 9.654900 8.198517 7.495830 32 H 9.528826 9.005967 9.822666 8.344772 7.242794 33 H 8.703931 7.822098 8.692275 8.128880 6.336810 34 H 7.009687 6.933079 7.468006 5.823854 5.662969 35 H 7.528756 7.388292 8.023991 6.121290 5.815084 36 H 7.390459 5.751227 6.705440 8.012663 5.078703 37 H 4.940842 4.836841 4.962785 5.200305 5.020848 38 H 10.028807 9.046644 10.019230 9.312645 7.308177 39 O 5.186022 4.638771 5.432820 4.296870 2.989306 40 H 5.127502 4.618486 5.352067 4.359287 3.196203 41 O 4.439316 5.188239 5.337782 2.591959 4.429292 42 H 5.342185 6.081407 6.259913 3.408228 5.170035 21 22 23 24 25 21 H 0.000000 22 H 4.281031 0.000000 23 H 2.472240 2.473622 0.000000 24 H 9.685854 7.874061 9.654492 0.000000 25 H 9.374632 7.040526 8.974074 1.747963 0.000000 26 C 9.646304 8.799076 10.080679 2.656175 3.417908 27 C 9.842305 8.352753 9.897157 2.145100 2.204596 28 H 6.980413 5.281232 6.112315 7.344631 6.015008 29 H 8.289399 5.624550 7.566481 3.529546 1.943073 30 H 5.456448 5.411980 5.992258 5.245395 4.945852 31 H 10.042160 9.470666 10.591421 3.713405 4.301980 32 H 10.342000 9.468375 10.819373 2.565083 3.780484 33 H 9.547048 8.070992 9.526746 3.055923 2.546841 34 H 7.701657 7.574488 8.432959 3.907361 4.328904 35 H 8.275684 8.044913 9.065709 3.280527 4.351767 36 H 8.251266 5.448035 7.132064 5.906282 4.284453 37 H 5.437372 5.264972 5.471702 7.073051 6.250901 38 H 10.918517 9.262498 10.901497 2.513620 2.610893 39 O 6.106743 5.264235 6.477155 4.789023 5.275233 40 H 6.012802 5.226977 6.351513 5.633954 6.086866 41 O 5.009533 6.158612 6.382540 6.282700 6.858132 42 H 5.866420 7.031514 7.305676 6.126390 6.906096 26 27 28 29 30 26 C 0.000000 27 C 1.534446 0.000000 28 H 7.131212 6.410082 0.000000 29 H 4.585569 3.425516 4.262154 0.000000 30 H 4.470846 4.661715 4.275799 4.283582 0.000000 31 H 1.090100 2.189352 7.304937 5.282576 4.735488 32 H 1.092236 2.147499 8.149390 5.260313 5.375274 33 H 2.170340 1.094799 5.515776 3.120945 4.256089 34 H 2.196047 3.095955 6.177305 4.722727 2.612157 35 H 2.204385 3.359749 7.552434 5.268151 3.854712 36 H 6.414608 5.282589 2.476768 2.434321 4.931142 37 H 6.327621 6.148750 2.477764 4.929345 2.455006 38 H 2.179795 1.090983 7.154865 4.032346 5.736640 39 O 5.835969 6.066917 7.687290 5.439903 4.631422 40 H 6.787644 7.000287 8.284008 6.169732 5.391976 41 O 6.167988 6.878804 7.946961 6.870802 4.069835 42 H 5.789986 6.681430 8.421960 7.146275 4.325961 31 32 33 34 35 31 H 0.000000 32 H 1.756906 0.000000 33 H 2.453485 3.046292 0.000000 34 H 2.380870 3.010751 3.114881 0.000000 35 H 2.806713 2.360569 3.897249 1.742521 0.000000 36 H 6.830034 7.275228 4.553868 6.156888 7.164895 37 H 6.404268 7.356297 5.381345 4.735273 6.208408 38 H 2.625597 2.409634 1.760896 4.081785 4.191884 39 O 6.720169 5.995800 6.459373 4.961376 4.251274 40 H 7.674201 6.912557 7.390881 5.888552 5.159287 41 O 6.711363 6.470511 7.094529 4.532497 4.157632 42 H 6.280750 5.996058 6.980197 4.241419 3.660612 36 37 38 39 40 36 H 0.000000 37 H 4.279576 0.000000 38 H 5.827228 7.103301 0.000000 39 O 7.179686 6.621593 6.950689 0.000000 40 H 7.807113 7.244760 7.864464 0.959827 0.000000 41 O 8.225235 6.115910 7.885614 2.725452 3.029130 42 H 8.642435 6.534655 7.646067 3.142154 3.549034 41 42 41 O 0.000000 42 H 0.959654 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3823376 0.2154681 0.1602238 Leave Link 202 at Mon Mar 5 14:53:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2055.9358705289 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032821871 Hartrees. Nuclear repulsion after empirical dispersion term = 2055.9325883418 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-08 GePol: Maximum weight of points = 0.20588 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 390.953 Ang**2 GePol: Cavity volume = 490.656 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152873802 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2055.9173009616 Hartrees. Leave Link 301 at Mon Mar 5 14:53:17 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44895 LenP2D= 97052. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.74D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 14:53:20 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 14:53:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000012 -0.000030 0.000031 Rot= 1.000000 -0.000006 0.000006 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46505482210 Leave Link 401 at Mon Mar 5 14:53:28 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2572 667. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-13 for 2601 2540. E= -1479.00670404204 DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00670404204 IErMin= 1 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-05 BMatP= 3.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.81D-04 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -1479.00675188379 Delta-E= -0.000047841753 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00675188379 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.23D-04 DE=-4.78D-05 OVMax= 4.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.10D+00 E= -1479.00675499190 Delta-E= -0.000003108103 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00675499190 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.118D+00 0.910D+00 Coeff: -0.276D-01 0.118D+00 0.910D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.79D-07 MaxDP=4.65D-05 DE=-3.11D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.12D+00 9.72D-01 E= -1479.00675512212 Delta-E= -0.000000130221 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00675512212 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.110D+00 0.522D+00 0.587D+00 Coeff: 0.193D-02-0.110D+00 0.522D+00 0.587D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=2.66D-05 DE=-1.30D-07 OVMax= 8.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.54D-01 E= -1479.00675522277 Delta-E= -0.000000100655 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00675522277 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 9.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.563D-01 0.128D+00 0.229D+00 0.696D+00 Coeff: 0.318D-02-0.563D-01 0.128D+00 0.229D+00 0.696D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.08D-06 DE=-1.01D-07 OVMax= 1.77D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.66D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.07D-01 E= -1479.00675522656 Delta-E= -0.000000003784 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00675522656 IErMin= 6 ErrMin= 5.63D-07 ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-10 BMatP= 3.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.386D-02 0.398D-01 0.280D+00 0.688D+00 Coeff: 0.112D-02-0.129D-01 0.386D-02 0.398D-01 0.280D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.73D-06 DE=-3.78D-09 OVMax= 4.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.98D-01 8.50D-01 CP: 9.29D-01 E= -1479.00675522702 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00675522702 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 3.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.303D-02-0.160D-01-0.161D-01 0.125D-01 0.245D+00 Coeff-Com: 0.772D+00 Coeff: -0.119D-04 0.303D-02-0.160D-01-0.161D-01 0.125D-01 0.245D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.18D-07 DE=-4.65D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-09 CP: 1.00D+00 1.12D+00 1.14D+00 7.02D-01 8.64D-01 CP: 1.01D+00 9.16D-01 E= -1479.00675522703 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00675522703 IErMin= 8 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-12 BMatP= 3.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-04 0.248D-02-0.856D-02-0.111D-01-0.121D-01 0.776D-01 Coeff-Com: 0.384D+00 0.568D+00 Coeff: -0.835D-04 0.248D-02-0.856D-02-0.111D-01-0.121D-01 0.776D-01 Coeff: 0.384D+00 0.568D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.44D-07 DE=-1.18D-11 OVMax= 7.87D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00675523 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735742787D+03 PE=-7.591402277585D+03 EE= 2.582742478610D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 15:09:42 2018, MaxMem= 3087007744 cpu: 11618.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 15:09:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44541608D+02 Leave Link 801 at Mon Mar 5 15:09:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 15:09:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 15:09:43 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 15:09:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 15:09:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44895 LenP2D= 97052. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Mon Mar 5 15:10:05 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 15:10:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 15:14:52 2018, MaxMem= 3087007744 cpu: 3442.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.92845195D-01-1.64503600D-01 1.62955132D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000050586 -0.000083045 -0.000137945 2 6 -0.000049534 0.000041820 -0.000042131 3 6 -0.000346796 0.000374752 -0.000017233 4 6 0.000152125 -0.000240239 -0.000118696 5 6 -0.000390412 0.000415980 0.000009969 6 6 0.000124981 -0.000207375 -0.000093081 7 6 -0.000164097 0.000113212 -0.000067423 8 8 0.000012352 -0.000003524 -0.000086951 9 14 0.000060798 0.000052817 0.000023850 10 1 0.000005823 -0.000005366 -0.000010605 11 6 -0.000007225 -0.000033130 -0.000045190 12 6 0.000060853 -0.000104815 0.000082548 13 6 0.000068151 -0.000019727 0.000041996 14 6 0.000045115 0.000012071 0.000024732 15 6 0.000110108 -0.000075536 0.000072622 16 6 0.000063566 -0.000007517 0.000038913 17 6 0.000127378 -0.000093910 0.000086706 18 6 0.000103844 -0.000060687 0.000068155 19 1 0.000001586 0.000005037 0.000000450 20 1 0.000010720 -0.000008782 0.000007460 21 1 0.000004127 0.000001725 0.000002034 22 1 0.000012646 -0.000011673 0.000008671 23 1 0.000009657 -0.000006194 0.000006448 24 1 0.000016317 -0.000005584 0.000011989 25 1 0.000000891 -0.000016074 0.000017415 26 6 -0.000012921 -0.000064471 -0.000021592 27 6 -0.000029658 -0.000149847 0.000080078 28 1 -0.000016739 0.000010867 -0.000004424 29 1 -0.000047205 0.000045383 -0.000001375 30 1 0.000039279 -0.000033509 -0.000006177 31 1 -0.000004951 -0.000005742 -0.000007527 32 1 0.000002812 -0.000000117 0.000001020 33 1 -0.000011638 -0.000014636 0.000003736 34 1 -0.000002171 -0.000002225 -0.000004245 35 1 -0.000000072 -0.000001819 -0.000004067 36 1 -0.000064664 0.000047837 -0.000003125 37 1 0.000032977 -0.000030337 -0.000014208 38 1 -0.000001729 -0.000016335 0.000014236 39 8 0.000041268 0.000067838 0.000067919 40 1 0.000004375 0.000005006 0.000008342 41 8 -0.000009578 0.000098874 0.000008299 42 1 -0.000002942 0.000008999 -0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415980 RMS 0.000090489 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 15:14:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 300 Point Number: 272 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.445999 -0.298193 -1.267789 2 6 1.550952 -0.386116 0.565004 3 6 2.534159 0.295101 1.281529 4 6 0.647895 -1.180666 1.274316 5 6 2.615843 0.184149 2.663146 6 6 0.738774 -1.304311 2.652404 7 6 1.723304 -0.621764 3.352495 8 8 -0.332566 -0.527863 -1.230906 9 14 -1.652228 0.381667 -1.312074 10 1 1.156196 0.963222 -1.811585 11 6 1.520140 -1.954749 -2.094910 12 6 3.288613 -0.082525 -1.649099 13 6 -2.307738 0.943744 0.334604 14 6 -3.472243 0.410154 0.890963 15 6 -1.615032 1.915442 1.063567 16 6 -3.931036 0.833069 2.132088 17 6 -2.067166 2.340980 2.304235 18 6 -3.228764 1.798969 2.839413 19 1 -4.027192 -0.340222 0.340350 20 1 -0.706847 2.347996 0.655181 21 1 -4.837858 0.410772 2.547166 22 1 -1.515850 3.093553 2.854043 23 1 -3.585540 2.130426 3.806711 24 1 3.309061 0.266876 -2.689509 25 1 3.809092 0.673230 -1.064634 26 6 2.961708 -2.351752 -2.411304 27 6 3.899029 -1.469275 -1.576327 28 1 1.789574 -0.712293 4.429198 29 1 3.243256 0.932957 0.775992 30 1 -0.139102 -1.695268 0.741865 31 1 3.127766 -3.412896 -2.224980 32 1 3.167684 -2.172835 -3.468915 33 1 3.918149 -1.816207 -0.538128 34 1 1.036986 -2.635430 -1.392679 35 1 0.874834 -1.914260 -2.970652 36 1 3.381443 0.731502 3.198024 37 1 0.029397 -1.928992 3.179905 38 1 4.921769 -1.515126 -1.953349 39 8 -1.236565 1.697208 -2.213935 40 1 -1.897072 2.386844 -2.310890 41 8 -2.892288 -0.455745 -1.987073 42 1 -2.673271 -1.053779 -2.704933 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.21519 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. Point Number273 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 15:14:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446285 -0.298709 -1.268623 2 6 0 1.550034 -0.385538 0.564143 3 6 0 2.528982 0.300969 1.281395 4 6 0 0.650205 -1.184430 1.272604 5 6 0 2.609819 0.190669 2.663129 6 6 0 0.740491 -1.307594 2.650760 7 6 0 1.720881 -0.619909 3.351670 8 8 0 -0.332413 -0.527928 -1.231918 9 14 0 -1.651823 0.382017 -1.311914 10 1 0 1.157227 0.962329 -1.813620 11 6 0 1.520029 -1.955266 -2.095631 12 6 0 3.289532 -0.084175 -1.647786 13 6 0 -2.306676 0.943423 0.335251 14 6 0 -3.471540 0.410343 0.891347 15 6 0 -1.613292 1.914255 1.064719 16 6 0 -3.930050 0.832942 2.132682 17 6 0 -2.065160 2.339500 2.305587 18 6 0 -3.227138 1.798025 2.840484 19 1 0 -4.026989 -0.339383 0.340356 20 1 0 -0.704814 2.346409 0.656559 21 1 0 -4.837156 0.411042 2.547546 22 1 0 -1.513349 3.091438 2.855767 23 1 0 -3.583705 2.129258 3.807936 24 1 0 3.312065 0.266126 -2.687834 25 1 0 3.809840 0.670318 -1.061556 26 6 0 2.961506 -2.352734 -2.411639 27 6 0 3.898566 -1.471573 -1.575071 28 1 0 1.786641 -0.710031 4.428437 29 1 0 3.235118 0.942534 0.776322 30 1 0 -0.133929 -1.702722 0.739447 31 1 0 3.126877 -3.414163 -2.226327 32 1 0 3.168245 -2.172789 -3.468933 33 1 0 3.915981 -1.819084 -0.537023 34 1 0 1.036583 -2.635821 -1.393469 35 1 0 0.874824 -1.914605 -2.971437 36 1 0 3.371958 0.742118 3.198743 37 1 0 0.033868 -1.935861 3.177698 38 1 0 4.921774 -1.518129 -1.950736 39 8 0 -1.236071 1.697994 -2.213138 40 1 0 -1.896365 2.387939 -2.309336 41 8 0 -2.892409 -0.454585 -1.986978 42 1 0 -2.673814 -1.052168 -2.705341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837752 0.000000 3 C 2.834508 1.394304 0.000000 4 C 2.806436 1.396366 2.395056 0.000000 5 C 4.129403 2.420930 1.388485 2.768491 0.000000 6 C 4.108231 2.420645 2.767913 1.386591 2.395690 7 C 4.639577 2.802575 2.405635 2.405732 1.386122 8 O 1.793782 2.605708 3.897614 2.769326 4.934014 9 Si 3.172308 3.789541 4.920463 3.799056 5.830881 10 H 1.403849 2.761304 3.449380 3.793471 4.769356 11 C 1.852987 3.088583 4.184840 3.563116 5.332773 12 C 1.894030 2.830071 3.050717 4.087210 4.372818 13 C 4.266148 4.085675 4.969057 3.761587 5.491591 14 C 5.417862 5.094771 6.014180 4.435925 6.338011 15 C 4.438773 3.942874 4.450626 3.842978 4.833252 16 C 6.461771 5.828922 6.536573 5.078214 6.592706 17 C 5.662629 4.850576 5.129398 4.567093 5.157590 18 C 6.566729 5.724600 6.148565 5.136834 6.056823 19 H 5.705015 5.581702 6.654049 4.843483 7.051485 20 H 3.915379 3.543503 3.877071 3.831763 4.433996 21 H 7.385696 6.735326 7.474974 5.855094 7.451131 22 H 6.104353 5.169644 5.158082 5.046822 5.045006 23 H 7.547667 6.572798 6.862289 5.944277 6.590027 24 H 2.411293 3.755632 4.045888 4.987453 5.397374 25 H 2.562866 2.977323 2.695632 4.344156 3.942510 26 C 2.796676 3.836325 4.568119 4.503409 5.687341 27 C 2.735545 3.357277 3.630022 4.329383 4.731412 28 H 5.722021 3.885106 3.387782 3.387598 2.145972 29 H 2.987040 2.155993 1.079506 3.384088 2.125169 30 H 2.915592 2.145096 3.376327 1.080625 3.848848 31 H 3.667103 4.409731 5.144298 4.831991 6.096634 32 H 3.364325 4.698784 5.393862 5.458897 6.595450 33 H 2.991016 2.977470 3.118499 3.787193 3.998267 34 H 2.376034 3.026492 4.243453 3.060029 5.188459 35 H 2.416043 3.910790 5.072631 4.312250 6.260249 36 H 4.974826 3.395899 2.140431 3.850913 1.082513 37 H 4.944184 3.396017 3.850321 2.138668 3.379709 38 H 3.745836 4.356145 4.413755 5.361677 5.436255 39 O 3.474761 4.451604 5.323445 4.900694 6.390687 40 H 4.412989 5.275104 6.068978 5.663668 7.061097 41 O 4.400522 5.123308 6.375312 4.869051 7.232866 42 H 4.427987 5.382825 6.692841 5.185619 7.634257 6 7 8 9 10 6 C 0.000000 7 C 1.387570 0.000000 8 O 4.102949 5.023321 0.000000 9 Si 4.927549 5.841918 1.604756 0.000000 10 H 5.025625 5.431519 2.185926 2.911913 0.000000 11 C 4.853390 5.612184 2.492957 4.017182 2.953560 12 C 5.145082 5.267090 3.672648 4.974649 2.381049 13 C 4.440032 5.269156 2.918665 1.859344 4.076350 14 C 4.877299 5.837451 3.904193 2.857714 5.389529 15 C 4.293731 4.771670 3.588795 2.828007 4.106918 16 C 5.163744 5.960682 5.110332 4.154382 6.439754 17 C 4.614338 4.917977 4.872217 4.133872 5.408165 18 C 5.042117 5.530877 5.511256 4.661448 6.448389 19 H 5.385561 6.494976 4.019638 2.981916 5.762826 20 H 4.406527 4.684726 3.459311 2.937779 3.388901 21 H 5.837337 6.687101 5.954722 5.004259 7.433459 22 H 4.947050 4.947753 5.586017 4.972897 5.785176 23 H 5.643552 5.992056 6.559853 5.744378 7.445808 24 H 6.131083 6.308132 4.004052 5.152356 2.427401 25 H 5.207142 5.050247 4.315446 5.474995 2.772585 26 C 5.626110 6.144718 3.946082 5.474583 3.821347 27 C 5.278066 5.453478 4.348495 5.857634 3.673653 28 H 2.147475 1.082531 6.046749 6.779914 6.492782 29 H 3.847046 3.371433 4.350007 5.343885 3.320515 30 H 2.138657 3.381792 2.303436 3.295182 3.909953 31 H 5.823955 6.395212 4.613664 6.171152 4.817005 32 H 6.640271 7.143313 4.468155 5.866244 4.075932 33 H 4.528502 4.623680 4.494309 6.037032 4.120277 34 H 4.267043 5.200818 2.518624 4.042466 3.624606 35 H 5.656467 6.509511 2.531052 3.796372 3.114007 36 H 3.380270 2.145823 5.913217 6.761218 5.484278 37 H 1.082450 2.146627 4.643399 5.326418 5.880025 38 H 6.221030 6.258436 5.394782 6.872469 4.510353 39 O 6.049617 6.714412 2.595018 1.648287 2.535487 40 H 6.724027 7.360612 3.479807 2.253525 3.406248 41 O 5.952663 7.057686 2.670032 1.641544 4.293862 42 H 6.356928 7.495837 2.815663 2.245660 4.419303 11 12 13 14 15 11 C 0.000000 12 C 2.613940 0.000000 13 C 5.381009 6.025441 0.000000 14 C 6.279642 7.239049 1.396540 0.000000 15 C 5.897347 5.948873 1.398364 2.396851 0.000000 16 C 7.440168 8.200939 2.424522 1.389149 2.770767 17 C 7.118238 7.083508 2.426847 2.774820 1.387361 18 C 7.809482 8.133525 2.802461 2.405104 2.402363 19 H 6.270129 7.586126 2.145948 1.083607 3.380757 20 H 5.570357 5.212728 2.153502 3.385004 1.085672 21 H 8.220237 9.159099 3.403087 2.146602 3.853793 22 H 7.693305 7.309868 3.405340 3.857684 2.145600 23 H 8.808152 9.050170 3.885428 3.387291 3.384375 24 H 2.914906 1.097687 6.416232 7.671286 6.407583 25 H 3.634039 1.087956 6.279922 7.543203 5.956407 26 C 1.528299 2.416077 6.794394 7.741343 7.156887 27 C 2.482414 1.516932 6.927234 7.996455 6.986623 28 H 6.647192 6.290538 6.020244 6.435426 5.455366 29 H 4.425708 2.633134 5.559319 6.728724 4.953230 30 H 3.291964 4.476456 3.447650 3.953196 3.921331 31 H 2.174264 3.383783 7.421168 8.239287 7.854440 32 H 2.156360 2.773732 7.359168 8.352925 7.753775 33 H 2.861537 2.153170 6.863947 7.847678 6.861214 34 H 1.090829 3.413407 5.193924 5.901074 5.811000 35 H 1.088567 3.306559 5.405965 6.262377 6.094378 36 H 6.223818 4.917154 6.362939 7.229634 5.548033 37 H 5.478782 6.108468 4.674177 4.797911 4.690544 38 H 3.432776 2.193676 7.970913 9.068856 7.973789 39 O 4.577795 4.896614 2.865285 4.036483 3.306571 40 H 5.529996 5.782951 3.041188 4.078779 3.418882 41 O 4.661916 6.202309 2.773131 3.060759 4.069447 42 H 4.333088 6.133263 3.655457 3.963769 4.913016 16 17 18 19 20 16 C 0.000000 17 C 2.403627 0.000000 18 C 1.387967 1.389065 0.000000 19 H 2.143869 3.858409 3.385101 0.000000 20 H 3.856381 2.137729 3.381179 4.283726 0.000000 21 H 1.083029 3.385476 2.145155 2.468034 4.939405 22 H 3.385867 1.082869 2.147143 4.941276 2.458723 23 H 2.146361 2.146446 1.082968 4.279579 4.273915 24 H 8.718193 7.625463 8.698861 7.962304 5.625642 25 H 8.374694 6.974199 8.125066 8.025007 5.113051 26 C 8.848329 8.338864 9.116628 7.775996 6.703557 27 C 8.963563 8.071544 8.997947 8.231958 6.383436 28 H 6.350734 5.351870 5.826656 7.116747 5.456761 29 H 7.293241 5.690617 6.837645 7.387258 4.184288 30 H 4.772969 4.745736 5.122258 4.144138 4.090017 31 H 9.318749 8.977758 9.654687 8.198776 7.495136 32 H 9.528814 9.005241 9.822272 8.345265 7.241782 33 H 8.701769 7.819738 8.689947 8.127120 6.334644 34 H 7.009530 6.932363 7.467574 5.824049 5.661951 35 H 7.529134 7.388363 8.024222 6.121852 5.814967 36 H 7.379977 5.736864 6.692634 8.005275 5.065226 37 H 4.946815 4.842025 4.968880 5.204787 5.023905 38 H 10.027792 9.045155 10.017855 9.312298 7.306923 39 O 5.185749 4.638728 5.432628 4.296563 2.989621 40 H 5.126930 4.618263 5.351598 4.358751 3.196569 41 O 4.439147 5.188195 5.337666 2.591723 4.429382 42 H 5.342119 6.081387 6.259867 3.408140 5.170072 21 22 23 24 25 21 H 0.000000 22 H 4.281029 0.000000 23 H 2.472243 2.473619 0.000000 24 H 9.687105 7.873914 9.654944 0.000000 25 H 9.373546 7.038720 8.972456 1.748122 0.000000 26 C 9.646299 8.798233 10.080236 2.656615 3.417783 27 C 9.841394 8.351181 9.895814 2.145186 2.204375 28 H 6.976335 5.273936 6.106325 7.343100 6.011549 29 H 8.281384 5.611579 7.556147 3.530414 1.944788 30 H 5.464207 5.419002 6.000054 5.243805 4.942494 31 H 10.042304 9.470070 10.591212 3.713733 4.301874 32 H 10.342177 9.467378 10.818931 2.564977 3.780260 33 H 9.544916 8.068574 9.524357 3.055945 2.546276 34 H 7.701674 7.573616 8.432536 3.908260 4.328011 35 H 8.276142 8.044883 9.065937 3.282706 4.352446 36 H 8.241554 5.431681 7.118745 5.906093 4.283344 37 H 5.443520 5.269844 5.478068 7.071053 6.246712 38 H 10.917552 9.260744 10.899950 2.513571 2.610811 39 O 6.106403 5.264254 6.476937 4.791777 5.276693 40 H 6.012127 5.226844 6.350988 5.636763 6.088346 41 O 5.009317 6.158593 6.382410 6.285389 6.858714 42 H 5.866332 7.031505 7.305624 6.129352 6.907007 26 27 28 29 30 26 C 0.000000 27 C 1.534396 0.000000 28 H 7.131999 6.409546 0.000000 29 H 4.593120 3.434694 4.262277 0.000000 30 H 4.464703 4.655260 4.275824 4.283599 0.000000 31 H 1.090101 2.189359 7.307150 5.292299 4.728393 32 H 1.092242 2.147507 8.149659 5.266108 5.369896 33 H 2.170251 1.094811 5.515422 3.132888 4.247904 34 H 2.195936 3.095060 6.177851 4.727174 2.605783 35 H 2.204444 3.359930 7.552519 5.270667 3.851382 36 H 6.420511 5.288387 2.476714 2.434546 4.931189 37 H 6.323412 6.143311 2.477745 4.929480 2.455113 38 H 2.179827 1.090984 7.153735 4.041845 5.729860 39 O 5.836733 6.067766 7.684133 5.431310 4.636523 40 H 6.788472 7.001158 8.280069 6.159756 5.397664 41 O 6.168600 6.879046 7.944577 6.865446 4.074365 42 H 5.790903 6.682035 8.420422 7.142568 4.329064 31 32 33 34 35 31 H 0.000000 32 H 1.756927 0.000000 33 H 2.453714 3.046361 0.000000 34 H 2.380923 3.010968 3.113116 0.000000 35 H 2.806351 2.360919 3.896682 1.742499 0.000000 36 H 6.838576 7.279841 4.561980 6.160589 7.166936 37 H 6.399654 7.352426 5.374346 4.731908 6.206410 38 H 2.625367 2.410055 1.760902 4.080991 4.192472 39 O 6.720836 5.996497 6.459322 4.961731 4.252266 40 H 7.674910 6.913406 7.390772 5.888902 5.160402 41 O 6.711795 6.471471 7.093546 4.532882 4.158469 42 H 6.281440 5.997375 6.979625 4.242171 3.661617 36 37 38 39 40 36 H 0.000000 37 H 4.279586 0.000000 38 H 5.833333 7.096968 0.000000 39 O 7.171896 6.624105 6.952076 0.000000 40 H 7.797621 7.247661 7.865938 0.959826 0.000000 41 O 8.219859 6.118100 7.886310 2.725472 3.029185 42 H 8.638809 6.536253 7.647189 3.142094 3.549026 41 42 41 O 0.000000 42 H 0.959653 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3823997 0.2155285 0.1602927 Leave Link 202 at Mon Mar 5 15:14:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.0578847088 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032830397 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.0546016691 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3480 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-10 GePol: Maximum weight of points = 0.20584 GePol: Number of points with low weight = 201 GePol: Fraction of low-weight points (<1% of avg) = 5.78% GePol: Cavity surface area = 391.000 Ang**2 GePol: Cavity volume = 490.691 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152870368 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.0393146324 Hartrees. Leave Link 301 at Mon Mar 5 15:14:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44896 LenP2D= 97051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.75D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 15:14:57 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 15:14:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000029 0.000032 Rot= 1.000000 -0.000006 0.000006 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46511343220 Leave Link 401 at Mon Mar 5 15:15:05 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3083. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2509 718. Iteration 1 A^-1*A deviation from unit magnitude is 1.90D-14 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-13 for 2669 2538. E= -1479.00673962693 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00673962693 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 3.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=7.82D-04 OVMax= 1.48D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -1479.00678718122 Delta-E= -0.000047554290 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00678718122 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.23D-04 DE=-4.76D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.00D+00 1.10D+00 E= -1479.00679026818 Delta-E= -0.000003086955 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00679026818 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.120D+00 0.908D+00 Coeff: -0.278D-01 0.120D+00 0.908D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=4.63D-05 DE=-3.09D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.04D-07 CP: 1.00D+00 1.12D+00 9.70D-01 E= -1479.00679039739 Delta-E= -0.000000129215 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00679039739 IErMin= 4 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.110D+00 0.521D+00 0.587D+00 Coeff: 0.194D-02-0.110D+00 0.521D+00 0.587D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=2.68D-05 DE=-1.29D-07 OVMax= 8.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.53D-01 E= -1479.00679049758 Delta-E= -0.000000100189 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00679049758 IErMin= 5 ErrMin= 2.11D-06 ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 9.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.563D-01 0.128D+00 0.229D+00 0.697D+00 Coeff: 0.318D-02-0.563D-01 0.128D+00 0.229D+00 0.697D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=4.06D-06 DE=-1.00D-07 OVMax= 1.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.63D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.93D-01 8.08D-01 E= -1479.00679050144 Delta-E= -0.000000003855 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00679050144 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.383D-02 0.395D-01 0.281D+00 0.688D+00 Coeff: 0.112D-02-0.129D-01 0.383D-02 0.395D-01 0.281D+00 0.688D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.75D-06 DE=-3.86D-09 OVMax= 4.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.51D-01 CP: 9.27D-01 E= -1479.00679050183 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00679050183 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.303D-02-0.159D-01-0.161D-01 0.126D-01 0.244D+00 Coeff-Com: 0.772D+00 Coeff: -0.121D-04 0.303D-02-0.159D-01-0.161D-01 0.126D-01 0.244D+00 Coeff: 0.772D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.23D-07 DE=-3.96D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-09 CP: 1.00D+00 1.12D+00 1.14D+00 7.01D-01 8.65D-01 CP: 1.00D+00 9.15D-01 E= -1479.00679050202 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00679050202 IErMin= 8 ErrMin= 7.50D-08 ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.249D-02-0.857D-02-0.111D-01-0.121D-01 0.776D-01 Coeff-Com: 0.385D+00 0.567D+00 Coeff: -0.839D-04 0.249D-02-0.857D-02-0.111D-01-0.121D-01 0.776D-01 Coeff: 0.385D+00 0.567D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=1.43D-07 DE=-1.91D-10 OVMax= 7.87D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00679050 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735837522D+03 PE=-7.591647761325D+03 EE= 2.582865818668D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 15:31:13 2018, MaxMem= 3087007744 cpu: 11549.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 15:31:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44943017D+02 Leave Link 801 at Mon Mar 5 15:31:13 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 15:31:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 15:31:14 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 15:31:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 15:31:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44896 LenP2D= 97051. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 15:31:36 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 15:31:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 15:36:23 2018, MaxMem= 3087007744 cpu: 3439.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.93289051D-01-1.64969801D-01 1.62991226D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000047156 -0.000085677 -0.000137907 2 6 -0.000050269 0.000040516 -0.000042489 3 6 -0.000346638 0.000369070 -0.000019811 4 6 0.000150893 -0.000237994 -0.000115957 5 6 -0.000390926 0.000415389 0.000007363 6 6 0.000124350 -0.000201471 -0.000090702 7 6 -0.000165516 0.000116732 -0.000066760 8 8 0.000011524 -0.000005825 -0.000088275 9 14 0.000061020 0.000051962 0.000023239 10 1 0.000005684 -0.000005355 -0.000010435 11 6 -0.000006431 -0.000033104 -0.000047009 12 6 0.000059350 -0.000103372 0.000083629 13 6 0.000069353 -0.000020790 0.000042450 14 6 0.000045483 0.000012265 0.000024377 15 6 0.000112462 -0.000078143 0.000073681 16 6 0.000063860 -0.000007155 0.000038621 17 6 0.000129455 -0.000096116 0.000087697 18 6 0.000104942 -0.000061471 0.000068221 19 1 0.000001609 0.000005202 0.000000411 20 1 0.000010992 -0.000009171 0.000007666 21 1 0.000004141 0.000001864 0.000001950 22 1 0.000012828 -0.000012008 0.000008749 23 1 0.000009731 -0.000006235 0.000006444 24 1 0.000016191 -0.000005427 0.000012246 25 1 0.000000787 -0.000016570 0.000017282 26 6 -0.000011261 -0.000062586 -0.000022018 27 6 -0.000029518 -0.000147420 0.000080737 28 1 -0.000016954 0.000011457 -0.000004418 29 1 -0.000047429 0.000045444 -0.000001356 30 1 0.000038776 -0.000033390 -0.000006244 31 1 -0.000004711 -0.000005574 -0.000007577 32 1 0.000003012 0.000000064 0.000001052 33 1 -0.000011578 -0.000014466 0.000003590 34 1 -0.000002195 -0.000002155 -0.000004453 35 1 0.000000119 -0.000001747 -0.000004300 36 1 -0.000064438 0.000047452 -0.000003632 37 1 0.000032406 -0.000029748 -0.000013570 38 1 -0.000001841 -0.000016000 0.000014344 39 8 0.000042132 0.000067660 0.000068504 40 1 0.000004563 0.000004958 0.000008477 41 8 -0.000010112 0.000099881 0.000007783 42 1 -0.000003004 0.000009053 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415389 RMS 0.000090224 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 15:36:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 300 Point Number: 273 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446285 -0.298709 -1.268623 2 6 1.550034 -0.385538 0.564143 3 6 2.528982 0.300969 1.281395 4 6 0.650205 -1.184430 1.272604 5 6 2.609819 0.190669 2.663129 6 6 0.740491 -1.307594 2.650760 7 6 1.720881 -0.619909 3.351670 8 8 -0.332413 -0.527928 -1.231918 9 14 -1.651823 0.382017 -1.311914 10 1 1.157227 0.962329 -1.813620 11 6 1.520029 -1.955266 -2.095631 12 6 3.289532 -0.084175 -1.647786 13 6 -2.306676 0.943423 0.335251 14 6 -3.471540 0.410343 0.891347 15 6 -1.613292 1.914255 1.064719 16 6 -3.930050 0.832942 2.132682 17 6 -2.065160 2.339500 2.305587 18 6 -3.227138 1.798025 2.840484 19 1 -4.026989 -0.339383 0.340356 20 1 -0.704814 2.346409 0.656559 21 1 -4.837156 0.411042 2.547546 22 1 -1.513349 3.091438 2.855767 23 1 -3.583705 2.129258 3.807936 24 1 3.312065 0.266126 -2.687834 25 1 3.809840 0.670318 -1.061556 26 6 2.961506 -2.352734 -2.411639 27 6 3.898566 -1.471573 -1.575071 28 1 1.786641 -0.710031 4.428437 29 1 3.235118 0.942534 0.776322 30 1 -0.133929 -1.702722 0.739447 31 1 3.126877 -3.414163 -2.226327 32 1 3.168245 -2.172789 -3.468933 33 1 3.915981 -1.819084 -0.537023 34 1 1.036583 -2.635821 -1.393469 35 1 0.874824 -1.914605 -2.971437 36 1 3.371958 0.742118 3.198743 37 1 0.033868 -1.935861 3.177698 38 1 4.921774 -1.518129 -1.950736 39 8 -1.236071 1.697994 -2.213138 40 1 -1.896365 2.387939 -2.309336 41 8 -2.892409 -0.454585 -1.986978 42 1 -2.673814 -1.052168 -2.705341 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.32670 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. Point Number274 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 15:36:24 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446553 -0.299241 -1.269459 2 6 0 1.549096 -0.384983 0.563277 3 6 0 2.523781 0.306785 1.281222 4 6 0 0.652505 -1.188162 1.270922 5 6 0 2.603763 0.197187 2.663076 6 6 0 0.742199 -1.310799 2.649151 7 6 0 1.718433 -0.617987 3.350847 8 8 0 -0.332270 -0.528019 -1.232950 9 14 0 -1.651415 0.382361 -1.311758 10 1 0 1.158240 0.961428 -1.815636 11 6 0 1.519931 -1.955784 -2.096381 12 6 0 3.290429 -0.085810 -1.646450 13 6 0 -2.305592 0.943083 0.335906 14 6 0 -3.470830 0.410536 0.891728 15 6 0 -1.611508 1.913023 1.065893 16 6 0 -3.929058 0.832820 2.133271 17 6 0 -2.063116 2.337978 2.306959 18 6 0 -3.225490 1.797065 2.841560 19 1 0 -4.026793 -0.338520 0.340347 20 1 0 -0.702717 2.344748 0.657977 21 1 0 -4.836458 0.411335 2.547911 22 1 0 -1.510794 3.089263 2.857521 23 1 0 -3.581850 2.128078 3.809165 24 1 0 3.315062 0.265408 -2.686124 25 1 0 3.810528 0.667422 -1.058428 26 6 0 2.961328 -2.353693 -2.411982 27 6 0 3.898104 -1.473845 -1.573805 28 1 0 1.783678 -0.707663 4.427681 29 1 0 3.226965 0.951993 0.776576 30 1 0 -0.128764 -1.710136 0.737088 31 1 0 3.126024 -3.415406 -2.227689 32 1 0 3.168843 -2.172710 -3.468954 33 1 0 3.913815 -1.821948 -0.535917 34 1 0 1.036183 -2.636232 -1.394313 35 1 0 0.874846 -1.914938 -2.972264 36 1 0 3.362443 0.752704 3.199393 37 1 0 0.038336 -1.942598 3.175555 38 1 0 4.921780 -1.521085 -1.948107 39 8 0 -1.235564 1.698778 -2.212332 40 1 0 -1.895633 2.389045 -2.307755 41 8 0 -2.892538 -0.453409 -1.986889 42 1 0 -2.674371 -1.050544 -2.705754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837604 0.000000 3 C 2.834372 1.394274 0.000000 4 C 2.806106 1.396329 2.395130 0.000000 5 C 4.129214 2.420827 1.388499 2.768518 0.000000 6 C 4.107903 2.420555 2.768003 1.386578 2.395754 7 C 4.639261 2.802412 2.405647 2.405699 1.386127 8 O 1.793845 2.605077 3.895509 2.770369 4.932062 9 Si 3.172345 3.787855 4.915437 3.800635 5.825816 10 H 1.403823 2.761307 3.447287 3.795174 4.767857 11 C 1.852922 3.089020 4.187498 3.560955 5.335017 12 C 1.894085 2.829247 3.051745 4.084714 4.373055 13 C 4.266046 4.083390 4.961989 3.763880 5.483963 14 C 5.418040 5.093171 6.008147 4.438638 6.331183 15 C 4.438436 3.939908 4.441507 3.845145 4.823235 16 C 6.461990 5.827358 6.530071 5.081213 6.585019 17 C 5.662461 4.847991 5.120303 4.569642 5.146801 18 C 6.566808 5.722638 6.140823 5.139779 6.047451 19 H 5.705307 5.580537 6.649187 4.845997 7.046015 20 H 3.914722 3.539924 3.866784 3.833247 4.423263 21 H 7.386031 6.734108 7.469174 5.858140 7.444194 22 H 6.104083 5.166902 5.148272 5.049112 5.033041 23 H 7.547790 6.570988 6.854658 5.947259 6.580553 24 H 2.411866 3.755030 4.045698 4.986009 5.396715 25 H 2.562685 2.975157 2.694390 4.340758 3.940431 26 C 2.796547 3.836976 4.572674 4.500324 5.691314 27 C 2.735402 3.357168 3.634637 4.325275 4.734852 28 H 5.721701 3.884942 3.387781 3.387559 2.145956 29 H 2.986924 2.155979 1.079550 3.384152 2.125322 30 H 2.915215 2.145101 3.376397 1.080656 3.848899 31 H 3.667331 4.411310 5.150715 4.828995 6.102718 32 H 3.363622 4.698769 5.397053 5.455980 6.598297 33 H 2.990669 2.977413 3.125011 3.781864 4.003336 34 H 2.376030 3.027104 4.246503 3.057383 5.191144 35 H 2.415962 3.910937 5.074169 4.310716 6.261572 36 H 4.974723 3.395831 2.140462 3.850939 1.082511 37 H 4.943870 3.395963 3.850411 2.138693 3.379753 38 H 3.745754 4.355774 4.418153 5.357210 5.439547 39 O 3.474887 4.449763 5.317446 4.902273 6.384732 40 H 4.413065 5.272970 6.061995 5.665364 7.053933 41 O 4.400702 5.122122 6.371417 4.870372 7.228746 42 H 4.428251 5.382119 6.690225 5.186617 7.631505 6 7 8 9 10 6 C 0.000000 7 C 1.387587 0.000000 8 O 4.103405 5.022417 0.000000 9 Si 4.927979 5.839217 1.604727 0.000000 10 H 5.026970 5.431474 2.186229 2.912624 0.000000 11 C 4.851901 5.612610 2.492924 4.017461 2.952925 12 C 5.142593 5.265678 3.672939 4.975242 2.381504 13 C 4.440734 5.264939 2.918809 1.859341 4.077695 14 C 4.878642 5.833830 3.904574 2.857693 5.390880 15 C 4.294144 4.766081 3.588846 2.828028 4.108558 16 C 5.165450 5.956633 5.110794 4.154370 6.441351 17 C 4.615243 4.911979 4.872446 4.133890 5.409973 18 C 5.043650 5.525778 5.511658 4.661453 6.450183 19 H 5.386946 6.492212 4.020034 2.981868 5.763913 20 H 4.406312 4.678816 3.459137 2.937830 3.390500 21 H 5.839299 6.683622 5.955251 5.004236 7.435022 22 H 4.947722 4.941152 5.586198 4.972925 5.787039 23 H 5.645256 5.986980 6.560301 5.744384 7.447678 24 H 6.129372 6.306713 4.005530 5.154460 2.427772 25 H 5.203282 5.046865 4.315358 5.475241 2.773884 26 C 5.623809 6.145540 3.946009 5.474841 3.820574 27 C 5.274436 5.453041 4.348198 5.857588 3.673675 28 H 2.147468 1.082530 6.045846 6.777106 6.492768 29 H 3.847184 3.371554 4.347043 5.337060 3.316515 30 H 2.138699 3.381814 2.306483 3.300724 3.912804 31 H 5.821989 6.397416 4.613708 6.171377 4.816497 32 H 6.637974 7.143566 4.467943 5.866581 4.074164 33 H 4.523834 4.623436 4.493255 6.035950 4.120443 34 H 4.265301 5.201472 2.518583 4.042512 3.624302 35 H 5.655341 6.509643 2.530985 3.796954 3.113131 36 H 3.380309 2.145810 5.910738 6.754733 5.482024 37 H 1.082449 2.146636 4.644707 5.328853 5.882138 38 H 6.216743 6.257470 5.394689 6.872768 4.510505 39 O 6.050051 6.711367 2.594948 1.648308 2.536011 40 H 6.724427 7.356867 3.479738 2.253538 3.406819 41 O 5.953091 7.055463 2.670012 1.641554 4.294170 42 H 6.357334 7.494414 2.815603 2.245636 4.419191 11 12 13 14 15 11 C 0.000000 12 C 2.614174 0.000000 13 C 5.380898 6.025264 0.000000 14 C 6.279805 7.239015 1.396540 0.000000 15 C 5.896911 5.948204 1.398363 2.396848 0.000000 16 C 7.440279 8.200681 2.424525 1.389146 2.770770 17 C 7.117866 7.082700 2.426846 2.774811 1.387364 18 C 7.809364 8.132937 2.802464 2.405099 2.402369 19 H 6.270513 7.586367 2.145940 1.083605 3.380749 20 H 5.569670 5.211834 2.153510 3.385006 1.085673 21 H 8.220486 9.158937 3.403088 2.146599 3.853796 22 H 7.692785 7.308803 3.405340 3.857676 2.145604 23 H 8.808040 9.049490 3.885432 3.387287 3.384381 24 H 2.916159 1.097671 6.417449 7.672706 6.408070 25 H 3.633922 1.087949 6.279098 7.542365 5.955060 26 C 1.528254 2.416121 6.794119 7.741325 7.156208 27 C 2.482148 1.516967 6.926353 7.995682 6.985321 28 H 6.647612 6.289044 6.015788 6.431422 5.449486 29 H 4.429787 2.636687 5.550085 6.720631 4.941467 30 H 3.287413 4.473318 3.455299 3.961132 3.928603 31 H 2.174230 3.383944 7.420976 8.239361 7.853919 32 H 2.156368 2.773348 7.358978 8.353081 7.753052 33 H 2.860706 2.153153 6.861959 7.845707 6.858936 34 H 1.090835 3.413188 5.193515 5.901011 5.810215 35 H 1.088566 3.307346 5.406242 6.262840 6.094420 36 H 6.227036 4.918383 6.353143 7.220528 5.535192 37 H 5.476186 6.105368 4.678115 4.802849 4.694516 38 H 3.432714 2.193699 7.970178 9.068171 7.972525 39 O 4.578430 4.897917 2.865231 4.036232 3.306659 40 H 5.530669 5.784244 3.041022 4.078288 3.418892 41 O 4.662510 6.203234 2.773097 3.060597 4.069461 42 H 4.333932 6.134467 3.655439 3.963707 4.913016 16 17 18 19 20 16 C 0.000000 17 C 2.403624 0.000000 18 C 1.387965 1.389065 0.000000 19 H 2.143867 3.858398 3.385096 0.000000 20 H 3.856384 2.137726 3.381180 4.283725 0.000000 21 H 1.083029 3.385475 2.145156 2.468032 4.939409 22 H 3.385863 1.082870 2.147141 4.941266 2.458717 23 H 2.146361 2.146447 1.082968 4.279577 4.273914 24 H 8.719278 7.625695 8.699431 7.964113 5.625763 25 H 8.373499 6.972537 8.123519 8.024468 5.111638 26 C 8.848198 8.338178 9.116207 7.776250 6.702628 27 C 8.962565 8.070097 8.996661 8.231460 6.382010 28 H 6.346081 5.345205 5.820757 7.113658 5.450692 29 H 7.284468 5.678730 6.827333 7.380563 4.170879 30 H 4.781023 4.753256 5.130203 4.151308 4.096067 31 H 9.318776 8.977284 9.654475 8.199075 7.494378 32 H 9.528816 9.004492 9.821874 8.345789 7.240716 33 H 8.699598 7.817329 8.687594 8.125370 6.332385 34 H 7.009407 6.931654 7.467168 5.824280 5.660903 35 H 7.529552 7.388445 8.024480 6.122463 5.814833 36 H 7.369465 5.722432 6.679791 7.997857 5.051627 37 H 4.952729 4.847050 4.974857 5.209294 5.026799 38 H 10.026756 9.043601 10.016439 9.311951 7.305567 39 O 5.185466 4.638686 5.432429 4.296244 2.989962 40 H 5.126340 4.618034 5.351112 4.358199 3.196963 41 O 4.438973 5.188151 5.337547 2.591479 4.429482 42 H 5.342047 6.081365 6.259817 3.408043 5.170117 21 22 23 24 25 21 H 0.000000 22 H 4.281028 0.000000 23 H 2.472247 2.473616 0.000000 24 H 9.688328 7.873694 9.655347 0.000000 25 H 9.372387 7.036792 8.970743 1.748284 0.000000 26 C 9.646315 8.797347 10.079788 2.657060 3.417658 27 C 9.840479 8.349538 9.894439 2.145272 2.204157 28 H 6.972223 5.266460 6.100236 7.341541 6.008026 29 H 8.273375 5.598626 7.545842 3.531211 1.946476 30 H 5.471938 5.425909 6.007774 5.242241 4.939098 31 H 10.042481 9.469434 10.591006 3.714066 4.301768 32 H 10.342379 9.466344 10.818487 2.564883 3.780046 33 H 9.542789 8.066090 9.521945 3.055969 2.545712 34 H 7.701734 7.572746 8.432144 3.909166 4.327117 35 H 8.276647 8.044856 9.066195 3.284880 4.353112 36 H 8.231825 5.415241 7.105399 5.905846 4.282183 37 H 5.449639 5.274522 5.484307 7.069053 6.242456 38 H 10.916576 9.258909 10.898362 2.513517 2.610742 39 O 6.106051 5.264277 6.476710 4.794500 5.278090 40 H 6.011429 5.226708 6.350443 5.639535 6.089753 41 O 5.009094 6.158575 6.382277 6.288078 6.859256 42 H 5.866235 7.031497 7.305568 6.132326 6.907895 26 27 28 29 30 26 C 0.000000 27 C 1.534347 0.000000 28 H 7.132830 6.409030 0.000000 29 H 4.600547 3.443750 4.262406 0.000000 30 H 4.458641 4.648841 4.275847 4.283621 0.000000 31 H 1.090103 2.189367 7.309426 5.301884 4.721387 32 H 1.092248 2.147516 8.149962 5.271781 5.364604 33 H 2.170162 1.094822 5.515108 3.144702 4.239751 34 H 2.195829 3.094180 6.178490 4.731558 2.599542 35 H 2.204502 3.360110 7.552660 5.273098 3.848177 36 H 6.426362 5.294136 2.476663 2.434772 4.931233 37 H 6.319293 6.137912 2.477721 4.929616 2.455216 38 H 2.179859 1.090984 7.152623 4.051224 5.723112 39 O 5.837490 6.068591 7.680921 5.422676 4.641635 40 H 6.789293 7.001999 8.276051 6.149734 5.403349 41 O 6.169241 6.879298 7.942187 6.860044 4.078952 42 H 5.791857 6.682658 8.418887 7.138805 4.332244 31 32 33 34 35 31 H 0.000000 32 H 1.756947 0.000000 33 H 2.453938 3.046428 0.000000 34 H 2.380980 3.011184 3.111377 0.000000 35 H 2.805994 2.361264 3.896122 1.742477 0.000000 36 H 6.847062 7.284393 4.570053 6.164293 7.168948 37 H 6.395157 7.348641 5.367394 4.728691 6.204531 38 H 2.625139 2.410472 1.760907 4.080209 4.193053 39 O 6.721500 5.997193 6.459255 4.962086 4.253266 40 H 7.675618 6.914255 7.390640 5.889255 5.161531 41 O 6.712265 6.472469 7.092577 4.533289 4.159352 42 H 6.282174 5.998740 6.979072 4.242935 3.662670 36 37 38 39 40 36 H 0.000000 37 H 4.279592 0.000000 38 H 5.839384 7.090671 0.000000 39 O 7.164042 6.626596 6.953432 0.000000 40 H 7.788046 7.250522 7.867375 0.959826 0.000000 41 O 8.214440 6.120338 7.887014 2.725490 3.029244 42 H 8.635137 6.537916 7.648330 3.142038 3.549029 41 42 41 O 0.000000 42 H 0.959653 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3824646 0.2155906 0.1603621 Leave Link 202 at Mon Mar 5 15:36:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.1842123594 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032838838 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.1809284756 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3475 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.53D-09 GePol: Maximum weight of points = 0.20581 GePol: Number of points with low weight = 196 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 391.045 Ang**2 GePol: Cavity volume = 490.727 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152863684 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.1656421072 Hartrees. Leave Link 301 at Mon Mar 5 15:36:25 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44899 LenP2D= 97062. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.77D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 15:36:27 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 15:36:28 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 -0.000027 0.000032 Rot= 1.000000 -0.000006 0.000006 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46517076081 Leave Link 401 at Mon Mar 5 15:36:36 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2499 715. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 7.23D-14 for 2568 2534. E= -1479.00677513647 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00677513647 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-05 BMatP= 3.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=7.81D-04 OVMax= 1.47D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -1479.00682239004 Delta-E= -0.000047253568 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00682239004 IErMin= 2 ErrMin= 6.06D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=1.22D-04 DE=-4.73D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.00D+00 1.10D+00 E= -1479.00682545477 Delta-E= -0.000003064736 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00682545477 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.122D+00 0.906D+00 Coeff: -0.280D-01 0.122D+00 0.906D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=4.61D-05 DE=-3.06D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-07 CP: 1.00D+00 1.13D+00 9.68D-01 E= -1479.00682558302 Delta-E= -0.000000128247 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00682558302 IErMin= 4 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.110D+00 0.521D+00 0.587D+00 Coeff: 0.196D-02-0.110D+00 0.521D+00 0.587D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=2.70D-05 DE=-1.28D-07 OVMax= 8.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.52D-01 E= -1479.00682568325 Delta-E= -0.000000100233 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00682568325 IErMin= 5 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.563D-01 0.128D+00 0.228D+00 0.698D+00 Coeff: 0.319D-02-0.563D-01 0.128D+00 0.228D+00 0.698D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=4.03D-06 DE=-1.00D-07 OVMax= 1.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.60D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.92D-01 8.10D-01 E= -1479.00682568717 Delta-E= -0.000000003912 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00682568717 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 3.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.129D-01 0.380D-02 0.391D-01 0.282D+00 0.687D+00 Coeff: 0.112D-02-0.129D-01 0.380D-02 0.391D-01 0.282D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.77D-06 DE=-3.91D-09 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.96D-01 8.52D-01 CP: 9.27D-01 E= -1479.00682568750 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00682568750 IErMin= 7 ErrMin= 1.53D-07 ErrMax= 1.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-04 0.304D-02-0.159D-01-0.161D-01 0.126D-01 0.244D+00 Coeff-Com: 0.773D+00 Coeff: -0.125D-04 0.304D-02-0.159D-01-0.161D-01 0.126D-01 0.244D+00 Coeff: 0.773D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.30D-07 DE=-3.34D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.29D-09 CP: 1.00D+00 1.12D+00 1.14D+00 7.00D-01 8.67D-01 CP: 1.00D+00 9.14D-01 E= -1479.00682568767 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00682568767 IErMin= 8 ErrMin= 7.64D-08 ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-04 0.249D-02-0.858D-02-0.111D-01-0.122D-01 0.777D-01 Coeff-Com: 0.386D+00 0.566D+00 Coeff: -0.843D-04 0.249D-02-0.858D-02-0.111D-01-0.122D-01 0.777D-01 Coeff: 0.386D+00 0.566D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.43D-07 DE=-1.72D-10 OVMax= 7.83D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00682569 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473735943649D+03 PE=-7.591901836388D+03 EE= 2.582993424944D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 15:52:48 2018, MaxMem= 3087007744 cpu: 11604.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 15:52:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45392449D+02 Leave Link 801 at Mon Mar 5 15:52:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 15:52:49 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 15:52:49 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 15:52:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 15:52:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44899 LenP2D= 97062. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 15:53:12 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 15:53:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 15:58:00 2018, MaxMem= 3087007744 cpu: 3453.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.93686989D-01-1.65419487D-01 1.63035094D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000044004 -0.000088130 -0.000138028 2 6 -0.000051531 0.000039323 -0.000043108 3 6 -0.000345695 0.000365867 -0.000022792 4 6 0.000149835 -0.000235199 -0.000113577 5 6 -0.000391592 0.000414089 0.000004513 6 6 0.000122679 -0.000196042 -0.000089259 7 6 -0.000165382 0.000120956 -0.000065821 8 8 0.000010595 -0.000008404 -0.000089512 9 14 0.000061203 0.000050698 0.000022802 10 1 0.000005585 -0.000005407 -0.000010269 11 6 -0.000005653 -0.000033137 -0.000048562 12 6 0.000058064 -0.000102155 0.000084600 13 6 0.000070606 -0.000021917 0.000042955 14 6 0.000045771 0.000012573 0.000024008 15 6 0.000114917 -0.000080909 0.000074858 16 6 0.000064153 -0.000006662 0.000038297 17 6 0.000131628 -0.000098476 0.000088775 18 6 0.000106087 -0.000062287 0.000068320 19 1 0.000001607 0.000005383 0.000000371 20 1 0.000011243 -0.000009568 0.000007867 21 1 0.000004138 0.000002024 0.000001862 22 1 0.000013033 -0.000012365 0.000008845 23 1 0.000009805 -0.000006278 0.000006447 24 1 0.000016071 -0.000005286 0.000012415 25 1 0.000001296 -0.000017053 0.000017162 26 6 -0.000009716 -0.000060982 -0.000022526 27 6 -0.000029408 -0.000145207 0.000080991 28 1 -0.000016995 0.000012011 -0.000004384 29 1 -0.000049784 0.000044121 -0.000000300 30 1 0.000038278 -0.000033058 -0.000006567 31 1 -0.000004493 -0.000005392 -0.000007636 32 1 0.000003198 0.000000233 0.000001062 33 1 -0.000011476 -0.000014435 0.000003624 34 1 -0.000002259 -0.000001864 -0.000004506 35 1 0.000000284 -0.000001686 -0.000004489 36 1 -0.000063687 0.000047724 -0.000003562 37 1 0.000031375 -0.000029652 -0.000012747 38 1 -0.000001784 -0.000015690 0.000014347 39 8 0.000043132 0.000067291 0.000069199 40 1 0.000004760 0.000004912 0.000008620 41 8 -0.000010812 0.000100941 0.000007323 42 1 -0.000003081 0.000009093 -0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414089 RMS 0.000090009 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 15:58:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 300 Point Number: 274 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446553 -0.299241 -1.269459 2 6 1.549096 -0.384983 0.563277 3 6 2.523781 0.306785 1.281222 4 6 0.652505 -1.188162 1.270922 5 6 2.603763 0.197187 2.663076 6 6 0.742199 -1.310799 2.649151 7 6 1.718433 -0.617987 3.350847 8 8 -0.332270 -0.528019 -1.232950 9 14 -1.651415 0.382361 -1.311758 10 1 1.158240 0.961428 -1.815636 11 6 1.519931 -1.955784 -2.096381 12 6 3.290429 -0.085810 -1.646450 13 6 -2.305592 0.943083 0.335906 14 6 -3.470830 0.410536 0.891728 15 6 -1.611508 1.913023 1.065893 16 6 -3.929058 0.832820 2.133271 17 6 -2.063116 2.337978 2.306959 18 6 -3.225490 1.797065 2.841560 19 1 -4.026793 -0.338520 0.340347 20 1 -0.702717 2.344748 0.657977 21 1 -4.836458 0.411335 2.547911 22 1 -1.510794 3.089263 2.857521 23 1 -3.581850 2.128078 3.809165 24 1 3.315062 0.265408 -2.686124 25 1 3.810528 0.667422 -1.058428 26 6 2.961328 -2.353693 -2.411982 27 6 3.898104 -1.473845 -1.573805 28 1 1.783678 -0.707663 4.427681 29 1 3.226965 0.951993 0.776576 30 1 -0.128764 -1.710136 0.737088 31 1 3.126024 -3.415406 -2.227689 32 1 3.168843 -2.172710 -3.468954 33 1 3.913815 -1.821948 -0.535917 34 1 1.036183 -2.636232 -1.394313 35 1 0.874846 -1.914938 -2.972264 36 1 3.362443 0.752704 3.199393 37 1 0.038336 -1.942598 3.175555 38 1 4.921780 -1.521085 -1.948107 39 8 -1.235564 1.698778 -2.212332 40 1 -1.895633 2.389045 -2.307755 41 8 -2.892538 -0.453409 -1.986889 42 1 -2.674371 -1.050544 -2.705754 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.43821 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. Point Number275 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 15:58:00 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.446805 -0.299786 -1.270297 2 6 0 1.548136 -0.384443 0.562407 3 6 0 2.518550 0.312560 1.281014 4 6 0 0.654791 -1.191856 1.269268 5 6 0 2.597683 0.203700 2.662988 6 6 0 0.743898 -1.313925 2.647573 7 6 0 1.715967 -0.616008 3.350024 8 8 0 -0.332137 -0.528140 -1.234000 9 14 0 -1.651005 0.382697 -1.311603 10 1 0 1.159236 0.960518 -1.817640 11 6 0 1.519845 -1.956301 -2.097153 12 6 0 3.291314 -0.087431 -1.645093 13 6 0 -2.304485 0.942723 0.336569 14 6 0 -3.470115 0.410734 0.892103 15 6 0 -1.609683 1.911745 1.067090 16 6 0 -3.928060 0.832705 2.133855 17 6 0 -2.061032 2.336416 2.308350 18 6 0 -3.223822 1.796092 2.842642 19 1 0 -4.026606 -0.337633 0.340324 20 1 0 -0.700557 2.343015 0.659434 21 1 0 -4.835769 0.411654 2.548262 22 1 0 -1.508187 3.087029 2.859304 23 1 0 -3.579976 2.126888 3.810396 24 1 0 3.318056 0.264719 -2.684381 25 1 0 3.811188 0.664529 -1.055258 26 6 0 2.961171 -2.354632 -2.412336 27 6 0 3.897645 -1.476095 -1.572537 28 1 0 1.780696 -0.705205 4.426928 29 1 0 3.218769 0.961358 0.776760 30 1 0 -0.123613 -1.717494 0.734780 31 1 0 3.125203 -3.416627 -2.229067 32 1 0 3.169470 -2.172604 -3.468980 33 1 0 3.911657 -1.824806 -0.534817 34 1 0 1.035788 -2.636649 -1.395190 35 1 0 0.874892 -1.915265 -2.973122 36 1 0 3.352904 0.763262 3.199979 37 1 0 0.042797 -1.949206 3.173474 38 1 0 4.921787 -1.524002 -1.945476 39 8 0 -1.235042 1.699558 -2.211515 40 1 0 -1.894876 2.390159 -2.306145 41 8 0 -2.892676 -0.452219 -1.986805 42 1 0 -2.674946 -1.048908 -2.706172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837454 0.000000 3 C 2.834217 1.394242 0.000000 4 C 2.805791 1.396292 2.395204 0.000000 5 C 4.129013 2.420723 1.388512 2.768549 0.000000 6 C 4.107586 2.420466 2.768091 1.386567 2.395818 7 C 4.638945 2.802249 2.405656 2.405669 1.386132 8 O 1.793906 2.604449 3.893390 2.771443 4.930106 9 Si 3.172367 3.786148 4.910373 3.802210 5.820718 10 H 1.403797 2.761302 3.445176 3.796864 4.766333 11 C 1.852854 3.089465 4.190125 3.558860 5.337254 12 C 1.894144 2.828417 3.052746 4.082218 4.373264 13 C 4.265914 4.081061 4.954871 3.766121 5.476279 14 C 5.418203 5.091547 6.002083 4.441328 6.324324 15 C 4.438058 3.936877 4.432320 3.847214 4.813132 16 C 6.462195 5.825772 6.523547 5.084180 6.577306 17 C 5.662260 4.845356 5.111162 4.572098 5.135939 18 C 6.566866 5.720645 6.133057 5.142662 6.038039 19 H 5.705590 5.579360 6.644299 4.848516 7.040527 20 H 3.914003 3.536249 3.856392 3.834602 4.412401 21 H 7.386357 6.732877 7.463360 5.861170 7.437245 22 H 6.103777 5.164103 5.138413 5.051291 5.020985 23 H 7.547895 6.569151 6.847012 5.950180 6.571048 24 H 2.412443 3.754420 4.045474 4.984569 5.396019 25 H 2.562509 2.972977 2.693132 4.337330 3.938313 26 C 2.796418 3.837631 4.577189 4.497293 5.695270 27 C 2.735264 3.357065 3.639222 4.321197 4.738278 28 H 5.721382 3.884777 3.387779 3.387522 2.145940 29 H 2.986768 2.155956 1.079592 3.384210 2.125477 30 H 2.914866 2.145107 3.376465 1.080688 3.848951 31 H 3.667555 4.412892 5.157086 4.826064 6.108785 32 H 3.362920 4.698758 5.400201 5.453115 6.601120 33 H 2.990337 2.977378 3.131505 3.776576 4.008406 34 H 2.376019 3.027725 4.249527 3.054820 5.193834 35 H 2.415879 3.911092 5.075676 4.309250 6.262887 36 H 4.974600 3.395762 2.140492 3.850967 1.082510 37 H 4.943575 3.395909 3.850499 2.138719 3.379799 38 H 3.745674 4.355410 4.422527 5.352771 5.442826 39 O 3.474992 4.447896 5.311400 4.903834 6.378726 40 H 4.413119 5.270801 6.054953 5.667028 7.046700 41 O 4.400877 5.120927 6.367487 4.871714 7.224600 42 H 4.428516 5.381407 6.687573 5.187648 7.628729 6 7 8 9 10 6 C 0.000000 7 C 1.387604 0.000000 8 O 4.103891 5.021527 0.000000 9 Si 4.928404 5.836496 1.604699 0.000000 10 H 5.028293 5.431403 2.186534 2.913315 0.000000 11 C 4.850481 5.613073 2.492893 4.017747 2.952287 12 C 5.140097 5.264248 3.673230 4.975817 2.381959 13 C 4.441378 5.260665 2.918952 1.859338 4.079007 14 C 4.879962 5.830182 3.904960 2.857669 5.392204 15 C 4.294441 4.760386 3.588896 2.828052 4.110159 16 C 5.167119 5.952552 5.111264 4.154356 6.442921 17 C 4.616026 4.905875 4.872679 4.133909 5.411748 18 C 5.045103 5.520614 5.512069 4.661458 6.451946 19 H 5.388344 6.489448 4.020434 2.981815 5.764977 20 H 4.405946 4.672760 3.458953 2.937888 3.392053 21 H 5.841247 6.680131 5.955789 5.004211 7.436561 22 H 4.948243 4.934415 5.586383 4.972955 5.788869 23 H 5.646879 5.981842 6.560760 5.744390 7.449520 24 H 6.127655 6.305270 4.007011 5.156549 2.428143 25 H 5.199376 5.043435 4.315269 5.475463 2.775191 26 C 5.621570 6.146392 3.945938 5.475102 3.819797 27 C 5.270840 5.452621 4.347905 5.857534 3.673696 28 H 2.147462 1.082528 6.044958 6.774278 6.492725 29 H 3.847317 3.371675 4.344041 5.330179 3.312490 30 H 2.138743 3.381838 2.309576 3.306269 3.915648 31 H 5.820103 6.399662 4.613753 6.171610 4.815983 32 H 6.635733 7.143842 4.467734 5.866925 4.072396 33 H 4.519215 4.623228 4.492214 6.034871 4.120617 34 H 4.263653 5.202182 2.518534 4.042560 3.623991 35 H 5.654289 6.509812 2.530924 3.797555 3.112252 36 H 3.380351 2.145801 5.908250 6.748208 5.479744 37 H 1.082449 2.146645 4.646056 5.331290 5.884229 38 H 6.212487 6.256522 5.394595 6.873055 4.510651 39 O 6.050456 6.708280 2.594881 1.648329 2.536510 40 H 6.724782 7.353059 3.479672 2.253551 3.407361 41 O 5.953543 7.053238 2.669989 1.641563 4.294466 42 H 6.357775 7.492998 2.815536 2.245611 4.419076 11 12 13 14 15 11 C 0.000000 12 C 2.614409 0.000000 13 C 5.380785 6.025045 0.000000 14 C 6.279985 7.238955 1.396540 0.000000 15 C 5.896453 5.947471 1.398362 2.396844 0.000000 16 C 7.440407 8.200394 2.424529 1.389144 2.770774 17 C 7.117482 7.081832 2.426844 2.774801 1.387368 18 C 7.809251 8.132307 2.802467 2.405094 2.402375 19 H 6.270925 7.586596 2.145932 1.083603 3.380741 20 H 5.568938 5.210849 2.153519 3.385011 1.085673 21 H 8.220762 9.158755 3.403090 2.146596 3.853801 22 H 7.692244 7.307667 3.405339 3.857668 2.145607 23 H 8.807937 9.048768 3.885435 3.387283 3.384387 24 H 2.917418 1.097655 6.418629 7.674101 6.408497 25 H 3.633806 1.087942 6.278219 7.541486 5.953633 26 C 1.528211 2.416166 6.793832 7.741318 7.155493 27 C 2.481884 1.517000 6.925445 7.994903 6.983963 28 H 6.648075 6.287531 6.011274 6.427389 5.443492 29 H 4.433785 2.640188 5.540800 6.712501 4.929653 30 H 3.282960 4.470193 3.462879 3.969028 3.935761 31 H 2.174196 3.384104 7.420777 8.239456 7.853365 32 H 2.156376 2.772969 7.358780 8.353249 7.752298 33 H 2.859886 2.153140 6.859953 7.843743 6.856611 34 H 1.090842 3.412969 5.193103 5.900968 5.809408 35 H 1.088564 3.308132 5.406531 6.263331 6.094458 36 H 6.230227 4.919572 6.343294 7.211391 5.522273 37 H 5.473686 6.102267 4.681989 4.807757 4.698350 38 H 3.432652 2.193720 7.969409 9.067474 7.971199 39 O 4.579059 4.899190 2.865177 4.035971 3.306754 40 H 5.531339 5.785500 3.040853 4.077781 3.418908 41 O 4.663130 6.204158 2.773066 3.060431 4.069481 42 H 4.334805 6.135681 3.655421 3.963639 4.913019 16 17 18 19 20 16 C 0.000000 17 C 2.403620 0.000000 18 C 1.387964 1.389064 0.000000 19 H 2.143865 3.858387 3.385091 0.000000 20 H 3.856388 2.137723 3.381181 4.283726 0.000000 21 H 1.083029 3.385474 2.145158 2.468029 4.939413 22 H 3.385859 1.082870 2.147138 4.941256 2.458710 23 H 2.146360 2.146448 1.082968 4.279573 4.273912 24 H 8.720333 7.625869 8.699957 7.965910 5.625804 25 H 8.372257 6.970798 8.121910 8.023902 5.110120 26 C 8.848078 8.337465 9.115780 7.776532 6.701635 27 C 8.961560 8.068603 8.995349 8.230971 6.380498 28 H 6.341392 5.338418 5.814779 7.110570 5.444472 29 H 7.275674 5.666820 6.817011 7.373827 4.157386 30 H 4.789024 4.760662 5.138061 4.158481 4.101984 31 H 9.318822 8.976786 9.654263 8.199412 7.493554 32 H 9.528828 9.003718 9.821471 8.346341 7.239594 33 H 8.697433 7.814882 8.685229 8.123643 6.330046 34 H 7.009306 6.930936 7.466773 5.824545 5.659808 35 H 7.530000 7.388530 8.024757 6.123114 5.814675 36 H 7.358932 5.707935 6.666915 7.990417 5.037910 37 H 4.958583 4.851916 4.980714 5.213823 5.029526 38 H 10.025708 9.041992 10.014991 9.311611 7.304118 39 O 5.185173 4.638644 5.432224 4.295912 2.990327 40 H 5.125730 4.617799 5.350609 4.357628 3.197387 41 O 4.438794 5.188109 5.337426 2.591227 4.429594 42 H 5.341968 6.081343 6.259762 3.407937 5.170169 21 22 23 24 25 21 H 0.000000 22 H 4.281026 0.000000 23 H 2.472252 2.473612 0.000000 24 H 9.689531 7.873405 9.655706 0.000000 25 H 9.371188 7.034774 8.968968 1.748448 0.000000 26 C 9.646354 8.796421 10.079336 2.657513 3.417532 27 C 9.839568 8.347834 9.893041 2.145357 2.203934 28 H 6.968097 5.258824 6.094069 7.339955 6.004450 29 H 8.265348 5.585658 7.535539 3.531949 1.948167 30 H 5.479635 5.432687 6.015408 5.240698 4.935680 31 H 10.042693 9.468758 10.590803 3.714406 4.301655 32 H 10.342603 9.465273 10.818039 2.564803 3.779839 33 H 9.540681 8.063553 9.519524 3.055995 2.545141 34 H 7.701828 7.571857 8.431767 3.910076 4.326220 35 H 8.277190 8.044824 9.066475 3.287058 4.353777 36 H 8.222088 5.398718 7.092032 5.905545 4.280983 37 H 5.455727 5.279007 5.490419 7.067055 6.238154 38 H 10.915601 9.257002 10.896745 2.513456 2.610668 39 O 6.105686 5.264303 6.476476 4.797194 5.279456 40 H 6.010708 5.226570 6.349878 5.642270 6.091115 41 O 5.008864 6.158561 6.382141 6.290772 6.859789 42 H 5.866129 7.031488 7.305506 6.135320 6.908785 26 27 28 29 30 26 C 0.000000 27 C 1.534299 0.000000 28 H 7.133698 6.408534 0.000000 29 H 4.607871 3.452715 4.262536 0.000000 30 H 4.452659 4.642467 4.275872 4.283636 0.000000 31 H 1.090104 2.189375 7.311756 5.311356 4.714473 32 H 1.092254 2.147524 8.150295 5.277353 5.359395 33 H 2.170073 1.094833 5.514835 3.156428 4.231642 34 H 2.195727 3.093309 6.179193 4.735866 2.593421 35 H 2.204560 3.360290 7.552844 5.275446 3.845083 36 H 6.432169 5.299846 2.476618 2.435000 4.931281 37 H 6.315263 6.132561 2.477696 4.929749 2.455323 38 H 2.179890 1.090984 7.151532 4.060524 5.716404 39 O 5.838235 6.069394 7.677661 5.413978 4.646738 40 H 6.790104 7.002814 8.271964 6.139637 5.409012 41 O 6.169909 6.879564 7.939797 6.854580 4.083584 42 H 5.792846 6.683305 8.417362 7.134974 4.335488 31 32 33 34 35 31 H 0.000000 32 H 1.756967 0.000000 33 H 2.454157 3.046493 0.000000 34 H 2.381044 3.011401 3.109655 0.000000 35 H 2.805639 2.361607 3.895569 1.742455 0.000000 36 H 6.855499 7.288893 4.578100 6.167982 7.170929 37 H 6.390776 7.344943 5.360502 4.725601 6.202756 38 H 2.624913 2.410885 1.760911 4.079435 4.193627 39 O 6.722157 5.997881 6.459177 4.962433 4.254269 40 H 7.676321 6.915098 7.390491 5.889604 5.162668 41 O 6.712770 6.473498 7.091630 4.533715 4.160275 42 H 6.282949 6.000146 6.978548 4.243717 3.663766 36 37 38 39 40 36 H 0.000000 37 H 4.279602 0.000000 38 H 5.845398 7.084419 0.000000 39 O 7.156128 6.629062 6.954758 0.000000 40 H 7.778393 7.253337 7.868776 0.959826 0.000000 41 O 8.208983 6.122619 7.887729 2.725507 3.029306 42 H 8.631428 6.539640 7.649492 3.141986 3.549044 41 42 41 O 0.000000 42 H 0.959652 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3825324 0.2156542 0.1604320 Leave Link 202 at Mon Mar 5 15:58:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.3145536495 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032847190 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.3112689305 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.69D-09 GePol: Maximum weight of points = 0.20578 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.42% GePol: Cavity surface area = 391.089 Ang**2 GePol: Cavity volume = 490.764 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152854033 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.2959835272 Hartrees. Leave Link 301 at Mon Mar 5 15:58:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44905 LenP2D= 97070. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.78D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 15:58:04 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 15:58:05 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000026 0.000032 Rot= 1.000000 -0.000005 0.000005 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46522680990 Leave Link 401 at Mon Mar 5 15:58:13 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2857. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 2510 849. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-13 for 2589 2528. E= -1479.00681059150 DIIS: error= 2.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00681059150 IErMin= 1 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=7.75D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00685755105 Delta-E= -0.000046959557 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00685755105 IErMin= 2 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 3.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.22D-04 DE=-4.70D-05 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1479.00686059399 Delta-E= -0.000003042936 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00686059399 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-01 0.125D+00 0.904D+00 Coeff: -0.282D-01 0.125D+00 0.904D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=4.58D-05 DE=-3.04D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.13D+00 9.67D-01 E= -1479.00686072141 Delta-E= -0.000000127423 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00686072141 IErMin= 4 ErrMin= 9.05D-06 ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.111D+00 0.521D+00 0.588D+00 Coeff: 0.197D-02-0.111D+00 0.521D+00 0.588D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=2.72D-05 DE=-1.27D-07 OVMax= 8.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.51D-01 E= -1479.00686082179 Delta-E= -0.000000100380 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00686082179 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.562D-01 0.127D+00 0.227D+00 0.699D+00 Coeff: 0.319D-02-0.562D-01 0.127D+00 0.227D+00 0.699D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.01D-06 DE=-1.00D-07 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.58D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.91D-01 8.11D-01 E= -1479.00686082560 Delta-E= -0.000000003809 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00686082560 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.129D-01 0.378D-02 0.388D-01 0.283D+00 0.686D+00 Coeff: 0.113D-02-0.129D-01 0.378D-02 0.388D-01 0.283D+00 0.686D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.79D-06 DE=-3.81D-09 OVMax= 4.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.95D-01 8.54D-01 CP: 9.26D-01 E= -1479.00686082580 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00686082580 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.304D-02-0.159D-01-0.162D-01 0.127D-01 0.243D+00 Coeff-Com: 0.773D+00 Coeff: -0.129D-04 0.304D-02-0.159D-01-0.162D-01 0.127D-01 0.243D+00 Coeff: 0.773D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.33D-07 DE=-1.93D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.99D-01 8.69D-01 CP: 1.00D+00 9.14D-01 E= -1479.00686082581 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00686082581 IErMin= 8 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-04 0.250D-02-0.860D-02-0.111D-01-0.122D-01 0.777D-01 Coeff-Com: 0.388D+00 0.564D+00 Coeff: -0.847D-04 0.250D-02-0.860D-02-0.111D-01-0.122D-01 0.777D-01 Coeff: 0.388D+00 0.564D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.41D-07 DE=-1.64D-11 OVMax= 7.83D-07 Error on total polarization charges = 0.00937 SCF Done: E(RM062X) = -1479.00686083 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736054233D+03 PE=-7.592163905357D+03 EE= 2.583125006770D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 11609.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.45836220D+02 Leave Link 801 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 16:14:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 16:14:27 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44905 LenP2D= 97070. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 16:14:49 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 16:14:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 16:19:37 2018, MaxMem= 3087007744 cpu: 3452.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.94049440D-01-1.65848940D-01 1.63082488D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041608 -0.000090225 -0.000138177 2 6 -0.000053252 0.000039000 -0.000043681 3 6 -0.000345775 0.000362962 -0.000025193 4 6 0.000148973 -0.000232535 -0.000111386 5 6 -0.000392339 0.000413917 0.000002230 6 6 0.000120637 -0.000190692 -0.000087799 7 6 -0.000164745 0.000124152 -0.000065211 8 8 0.000009747 -0.000011072 -0.000090705 9 14 0.000061406 0.000049213 0.000022388 10 1 0.000005503 -0.000005487 -0.000010153 11 6 -0.000004927 -0.000033209 -0.000049726 12 6 0.000057342 -0.000101367 0.000085797 13 6 0.000071768 -0.000023062 0.000043487 14 6 0.000045946 0.000012961 0.000023614 15 6 0.000117392 -0.000083696 0.000076143 16 6 0.000064333 -0.000006062 0.000037981 17 6 0.000133982 -0.000100998 0.000089950 18 6 0.000107251 -0.000063100 0.000068508 19 1 0.000001608 0.000005580 0.000000322 20 1 0.000011492 -0.000009965 0.000008070 21 1 0.000004133 0.000002204 0.000001768 22 1 0.000013267 -0.000012737 0.000008964 23 1 0.000009891 -0.000006322 0.000006459 24 1 0.000016027 -0.000005167 0.000012563 25 1 0.000001555 -0.000017710 0.000017143 26 6 -0.000008502 -0.000059745 -0.000023174 27 6 -0.000029231 -0.000143677 0.000080922 28 1 -0.000016953 0.000012475 -0.000004354 29 1 -0.000051420 0.000044083 0.000000224 30 1 0.000037629 -0.000032794 -0.000006940 31 1 -0.000004331 -0.000005229 -0.000007727 32 1 0.000003340 0.000000381 0.000001023 33 1 -0.000011404 -0.000014363 0.000003695 34 1 -0.000002192 -0.000001832 -0.000004685 35 1 0.000000394 -0.000001656 -0.000004628 36 1 -0.000063630 0.000047521 -0.000003772 37 1 0.000030806 -0.000029092 -0.000012277 38 1 -0.000001709 -0.000015470 0.000014286 39 8 0.000044236 0.000066777 0.000069976 40 1 0.000004942 0.000004890 0.000008768 41 8 -0.000011630 0.000102003 0.000006931 42 1 -0.000003168 0.000009146 -0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413917 RMS 0.000089910 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 16:19:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 300 Point Number: 275 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.446805 -0.299786 -1.270297 2 6 1.548136 -0.384443 0.562407 3 6 2.518550 0.312560 1.281014 4 6 0.654791 -1.191856 1.269268 5 6 2.597683 0.203700 2.662988 6 6 0.743898 -1.313925 2.647573 7 6 1.715967 -0.616008 3.350024 8 8 -0.332137 -0.528140 -1.234000 9 14 -1.651005 0.382697 -1.311603 10 1 1.159236 0.960518 -1.817640 11 6 1.519845 -1.956301 -2.097153 12 6 3.291314 -0.087431 -1.645093 13 6 -2.304485 0.942723 0.336569 14 6 -3.470115 0.410734 0.892103 15 6 -1.609683 1.911745 1.067090 16 6 -3.928060 0.832705 2.133855 17 6 -2.061032 2.336416 2.308350 18 6 -3.223822 1.796092 2.842642 19 1 -4.026606 -0.337633 0.340324 20 1 -0.700557 2.343015 0.659434 21 1 -4.835769 0.411654 2.548262 22 1 -1.508187 3.087029 2.859304 23 1 -3.579976 2.126888 3.810396 24 1 3.318056 0.264719 -2.684381 25 1 3.811188 0.664529 -1.055258 26 6 2.961171 -2.354632 -2.412336 27 6 3.897645 -1.476095 -1.572537 28 1 1.780696 -0.705205 4.426928 29 1 3.218769 0.961358 0.776760 30 1 -0.123613 -1.717494 0.734780 31 1 3.125203 -3.416627 -2.229067 32 1 3.169470 -2.172604 -3.468980 33 1 3.911657 -1.824806 -0.534817 34 1 1.035788 -2.636649 -1.395190 35 1 0.874892 -1.915265 -2.973122 36 1 3.352904 0.763262 3.199979 37 1 0.042797 -1.949206 3.173474 38 1 4.921787 -1.524002 -1.945476 39 8 -1.235042 1.699558 -2.211515 40 1 -1.894876 2.390159 -2.306145 41 8 -2.892676 -0.452219 -1.986805 42 1 -2.674946 -1.048908 -2.706172 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.54972 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. Point Number276 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 16:19:37 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447046 -0.300342 -1.271135 2 6 0 1.547151 -0.383907 0.561536 3 6 0 2.513285 0.318306 1.280773 4 6 0 0.657062 -1.195503 1.267640 5 6 0 2.591582 0.210204 2.662867 6 6 0 0.745584 -1.316968 2.646027 7 6 0 1.713495 -0.613987 3.349200 8 8 0 -0.332013 -0.528288 -1.235066 9 14 0 -1.650592 0.383022 -1.311451 10 1 0 1.160217 0.959595 -1.819641 11 6 0 1.519771 -1.956818 -2.097941 12 6 0 3.292191 -0.089044 -1.643714 13 6 0 -2.303360 0.942345 0.337239 14 6 0 -3.469399 0.410940 0.892474 15 6 0 -1.607819 1.910423 1.068306 16 6 0 -3.927061 0.832599 2.134433 17 6 0 -2.058911 2.334814 2.309759 18 6 0 -3.222136 1.795106 2.843728 19 1 0 -4.026432 -0.336719 0.340285 20 1 0 -0.698338 2.341210 0.660929 21 1 0 -4.835091 0.412001 2.548597 22 1 0 -1.505527 3.084735 2.861117 23 1 0 -3.578084 2.125689 3.811631 24 1 0 3.321053 0.264061 -2.682605 25 1 0 3.811834 0.661622 -1.052039 26 6 0 2.961030 -2.355555 -2.412701 27 6 0 3.897190 -1.478330 -1.571271 28 1 0 1.777714 -0.702685 4.426173 29 1 0 3.210508 0.970680 0.776882 30 1 0 -0.118478 -1.724782 0.732520 31 1 0 3.124409 -3.417830 -2.230468 32 1 0 3.170116 -2.172472 -3.469014 33 1 0 3.909512 -1.827665 -0.533727 34 1 0 1.035403 -2.637075 -1.396094 35 1 0 0.874954 -1.915588 -2.974000 36 1 0 3.343345 0.773784 3.200504 37 1 0 0.047243 -1.955673 3.171452 38 1 0 4.921796 -1.526887 -1.942851 39 8 0 -1.234506 1.700331 -2.210688 40 1 0 -1.894093 2.391278 -2.304510 41 8 0 -2.892825 -0.451017 -1.986726 42 1 0 -2.675537 -1.047264 -2.706592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837305 0.000000 3 C 2.834048 1.394209 0.000000 4 C 2.805489 1.396256 2.395277 0.000000 5 C 4.128800 2.420619 1.388524 2.768580 0.000000 6 C 4.107279 2.420375 2.768178 1.386557 2.395882 7 C 4.638628 2.802084 2.405665 2.405640 1.386139 8 O 1.793966 2.603821 3.891258 2.772541 4.928150 9 Si 3.172377 3.784419 4.905272 3.803777 5.815593 10 H 1.403770 2.761290 3.443053 3.798542 4.764795 11 C 1.852785 3.089922 4.192729 3.556826 5.339481 12 C 1.894208 2.827585 3.053728 4.079723 4.373447 13 C 4.265757 4.078688 4.947702 3.768307 5.468550 14 C 5.418354 5.089900 5.995988 4.443995 6.317443 15 C 4.437642 3.933777 4.423062 3.849181 4.802951 16 C 6.462389 5.824165 6.517000 5.087112 6.569576 17 C 5.662030 4.842666 5.101969 4.574456 5.125011 18 C 6.566906 5.718618 6.125261 5.145480 6.028594 19 H 5.705870 5.578173 6.639388 4.851042 7.035029 20 H 3.913226 3.532473 3.845891 3.835824 4.401423 21 H 7.386679 6.731634 7.457532 5.864184 7.430293 22 H 6.103436 5.161239 5.128495 5.053354 5.008845 23 H 7.547984 6.567285 6.839346 5.953039 6.561519 24 H 2.413027 3.753804 4.045219 4.983133 5.395285 25 H 2.562343 2.970782 2.691860 4.333868 3.936156 26 C 2.796288 3.838299 4.581677 4.494320 5.699211 27 C 2.735131 3.356979 3.643796 4.317156 4.741696 28 H 5.721061 3.884610 3.387776 3.387486 2.145925 29 H 2.986582 2.155931 1.079638 3.384269 2.125637 30 H 2.914538 2.145112 3.376532 1.080719 3.849005 31 H 3.667779 4.414490 5.163429 4.823205 6.114840 32 H 3.362218 4.698756 5.403321 5.450303 6.603924 33 H 2.990021 2.977379 3.138001 3.771338 4.013485 34 H 2.376003 3.028361 4.252532 3.052336 5.196523 35 H 2.415793 3.911254 5.077155 4.307843 6.264189 36 H 4.974460 3.395690 2.140520 3.850995 1.082507 37 H 4.943294 3.395855 3.850585 2.138747 3.379843 38 H 3.745598 4.355065 4.426897 5.348367 5.446102 39 O 3.475079 4.445998 5.305303 4.905370 6.372674 40 H 4.413150 5.268590 6.047847 5.668655 7.039404 41 O 4.401051 5.119720 6.363524 4.873075 7.220433 42 H 4.428784 5.380688 6.684889 5.188710 7.625934 6 7 8 9 10 6 C 0.000000 7 C 1.387619 0.000000 8 O 4.104402 5.020652 0.000000 9 Si 4.928819 5.833762 1.604672 0.000000 10 H 5.029598 5.431316 2.186842 2.913991 0.000000 11 C 4.849124 5.613562 2.492861 4.018037 2.951643 12 C 5.137595 5.262797 3.673525 4.976380 2.382417 13 C 4.441966 5.256349 2.919094 1.859335 4.080294 14 C 4.881260 5.826523 3.905351 2.857643 5.393509 15 C 4.294620 4.754602 3.588943 2.828078 4.111731 16 C 5.168750 5.948457 5.111742 4.154341 6.444473 17 C 4.616685 4.899684 4.872916 4.133930 5.413498 18 C 5.046473 5.515404 5.512488 4.661463 6.453689 19 H 5.389756 6.486695 4.020840 2.981757 5.766025 20 H 4.405428 4.666576 3.458759 2.937953 3.393570 21 H 5.843181 6.676645 5.956337 5.004182 7.438083 22 H 4.948611 4.927562 5.586571 4.972989 5.790673 23 H 5.648419 5.976661 6.561229 5.744396 7.451342 24 H 6.125930 6.303799 4.008501 5.158631 2.428516 25 H 5.195422 5.039952 4.315189 5.475675 2.776521 26 C 5.619395 6.147269 3.945867 5.475365 3.819015 27 C 5.267282 5.452215 4.347617 5.857476 3.673716 28 H 2.147454 1.082526 6.044087 6.771439 6.492663 29 H 3.847452 3.371800 4.341003 5.323230 3.308436 30 H 2.138790 3.381864 2.312702 3.311802 3.918478 31 H 5.818302 6.401946 4.613798 6.171848 4.815463 32 H 6.633548 7.144135 4.467524 5.867269 4.070622 33 H 4.514653 4.623054 4.491191 6.033801 4.120803 34 H 4.262091 5.202933 2.518480 4.042614 3.623674 35 H 5.653298 6.510005 2.530862 3.798165 3.111366 36 H 3.380392 2.145793 5.905754 6.741650 5.477447 37 H 1.082448 2.146650 4.647436 5.333720 5.886299 38 H 6.208270 6.255589 5.394504 6.873333 4.510793 39 O 6.050829 6.705157 2.594817 1.648350 2.536988 40 H 6.725088 7.349200 3.479608 2.253564 3.407877 41 O 5.954015 7.051018 2.669966 1.641572 4.294752 42 H 6.358250 7.491592 2.815463 2.245585 4.418957 11 12 13 14 15 11 C 0.000000 12 C 2.614646 0.000000 13 C 5.380667 6.024793 0.000000 14 C 6.280182 7.238877 1.396540 0.000000 15 C 5.895973 5.946681 1.398361 2.396842 0.000000 16 C 7.440552 8.200087 2.424532 1.389142 2.770779 17 C 7.117084 7.080913 2.426842 2.774791 1.387371 18 C 7.809143 8.131643 2.802470 2.405088 2.402382 19 H 6.271366 7.586820 2.145924 1.083602 3.380733 20 H 5.568161 5.209783 2.153531 3.385016 1.085674 21 H 8.221064 9.158561 3.403091 2.146592 3.853805 22 H 7.691680 7.306468 3.405339 3.857659 2.145610 23 H 8.807840 9.048012 3.885438 3.387279 3.384393 24 H 2.918690 1.097639 6.419778 7.675481 6.408871 25 H 3.633688 1.087937 6.277301 7.540579 5.952143 26 C 1.528167 2.416212 6.793536 7.741324 7.154744 27 C 2.481623 1.517032 6.924514 7.994124 6.982559 28 H 6.648568 6.285994 6.006720 6.423348 5.437411 29 H 4.437730 2.643667 5.531441 6.704315 4.917755 30 H 3.278599 4.467079 3.470378 3.976879 3.942792 31 H 2.174162 3.384265 7.420574 8.239572 7.852781 32 H 2.156382 2.772597 7.358572 8.353427 7.751513 33 H 2.859075 2.153127 6.857938 7.841794 6.854250 34 H 1.090849 3.412751 5.192690 5.900948 5.808582 35 H 1.088562 3.308921 5.406825 6.263845 6.094485 36 H 6.233388 4.920725 6.333402 7.202232 5.509286 37 H 5.471275 6.099165 4.685788 4.812627 4.702037 38 H 3.432589 2.193738 7.968614 9.066775 7.969821 39 O 4.579683 4.900440 2.865122 4.035702 3.306857 40 H 5.532005 5.786726 3.040682 4.077259 3.418928 41 O 4.663776 6.205087 2.773038 3.060261 4.069504 42 H 4.335707 6.136911 3.655402 3.963565 4.913023 16 17 18 19 20 16 C 0.000000 17 C 2.403617 0.000000 18 C 1.387962 1.389064 0.000000 19 H 2.143863 3.858375 3.385085 0.000000 20 H 3.856394 2.137718 3.381182 4.283728 0.000000 21 H 1.083030 3.385473 2.145159 2.468026 4.939419 22 H 3.385855 1.082871 2.147136 4.941245 2.458700 23 H 2.146359 2.146448 1.082969 4.279570 4.273910 24 H 8.721368 7.625991 8.700447 7.967706 5.625769 25 H 8.370982 6.968996 8.120254 8.023320 5.108516 26 C 8.847969 8.336726 9.115349 7.776841 6.700581 27 C 8.960555 8.067069 8.994020 8.230498 6.378909 28 H 6.336689 5.331538 5.808752 7.107498 5.438125 29 H 7.266836 5.654852 6.806647 7.367036 4.143776 30 H 4.796964 4.767943 5.145824 4.165654 4.107756 31 H 9.318892 8.976268 9.654056 8.199789 7.492671 32 H 9.528850 9.002919 9.821062 8.346918 7.238417 33 H 8.695284 7.812408 8.682861 8.121947 6.327638 34 H 7.009230 6.930209 7.466388 5.824845 5.658668 35 H 7.530469 7.388612 8.025045 6.123797 5.814489 36 H 7.348385 5.693383 6.654016 7.982962 5.024089 37 H 4.964369 4.856611 4.986440 5.218367 5.032079 38 H 10.024654 9.040337 10.013521 9.311283 7.302586 39 O 5.184871 4.638605 5.432014 4.295566 2.990717 40 H 5.125101 4.617558 5.350091 4.357038 3.197838 41 O 4.438611 5.188068 5.337302 2.590967 4.429716 42 H 5.341884 6.081321 6.259703 3.407821 5.170230 21 22 23 24 25 21 H 0.000000 22 H 4.281025 0.000000 23 H 2.472256 2.473609 0.000000 24 H 9.690720 7.873051 9.656027 0.000000 25 H 9.369963 7.032680 8.967144 1.748618 0.000000 26 C 9.646417 8.795456 10.078883 2.657979 3.417400 27 C 9.838668 8.346075 9.891628 2.145442 2.203697 28 H 6.963980 5.251059 6.087852 7.338339 6.000816 29 H 8.257285 5.572634 7.525207 3.532645 1.949888 30 H 5.487296 5.439327 6.022950 5.239175 4.932234 31 H 10.042943 9.468046 10.590608 3.714757 4.301532 32 H 10.342846 9.464164 10.817587 2.564744 3.779637 33 H 9.538601 8.060972 9.517103 3.056023 2.544550 34 H 7.701957 7.570949 8.431405 3.910997 4.325314 35 H 8.277762 8.044780 9.066766 3.289252 4.354447 36 H 8.212349 5.382122 7.078652 5.905191 4.279742 37 H 5.461778 5.283286 5.496394 7.065057 6.233799 38 H 10.914634 9.255033 10.895107 2.513386 2.610581 39 O 6.105309 5.264336 6.476235 4.799865 5.280808 40 H 6.009963 5.226430 6.349295 5.644976 6.092454 41 O 5.008627 6.158548 6.382001 6.293478 6.860325 42 H 5.866015 7.031481 7.305440 6.138343 6.909691 26 27 28 29 30 26 C 0.000000 27 C 1.534250 0.000000 28 H 7.134593 6.408052 0.000000 29 H 4.615141 3.461648 4.262672 0.000000 30 H 4.446759 4.636139 4.275898 4.283648 0.000000 31 H 1.090105 2.189382 7.314128 5.320770 4.707656 32 H 1.092260 2.147533 8.150646 5.282866 5.354266 33 H 2.169984 1.094844 5.514594 3.168128 4.223585 34 H 2.195629 3.092442 6.179942 4.740127 2.587415 35 H 2.204618 3.360469 7.553057 5.277734 3.842083 36 H 6.437934 5.305525 2.476575 2.435232 4.931328 37 H 6.311326 6.127264 2.477667 4.929883 2.455436 38 H 2.179920 1.090985 7.150457 4.069803 5.709741 39 O 5.838968 6.070177 7.674366 5.405194 4.651816 40 H 6.790902 7.003604 8.267822 6.129440 5.414639 41 O 6.170603 6.879846 7.937415 6.849046 4.088249 42 H 5.793867 6.683975 8.415850 7.131075 4.338787 31 32 33 34 35 31 H 0.000000 32 H 1.756987 0.000000 33 H 2.454373 3.046557 0.000000 34 H 2.381114 3.011620 3.107945 0.000000 35 H 2.805284 2.361948 3.895023 1.742434 0.000000 36 H 6.863892 7.293346 4.586127 6.171650 7.172877 37 H 6.386517 7.341330 5.353677 4.722631 6.201072 38 H 2.624689 2.411293 1.760913 4.078665 4.194197 39 O 6.722805 5.998556 6.459093 4.962776 4.255271 40 H 7.677016 6.915930 7.390330 5.889949 5.163809 41 O 6.713307 6.474553 7.090709 4.534167 4.161230 42 H 6.283761 6.001586 6.978055 4.244524 3.664898 36 37 38 39 40 36 H 0.000000 37 H 4.279610 0.000000 38 H 5.851384 7.078222 0.000000 39 O 7.148161 6.631492 6.956057 0.000000 40 H 7.768669 7.256096 7.870144 0.959826 0.000000 41 O 8.203494 6.124933 7.888455 2.725523 3.029372 42 H 8.627685 6.541418 7.650674 3.141938 3.549071 41 42 41 O 0.000000 42 H 0.959652 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3826030 0.2157190 0.1605024 Leave Link 202 at Mon Mar 5 16:19:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.4484167458 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032855454 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.4451312004 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-08 GePol: Maximum weight of points = 0.20574 GePol: Number of points with low weight = 187 GePol: Fraction of low-weight points (<1% of avg) = 5.39% GePol: Cavity surface area = 391.132 Ang**2 GePol: Cavity volume = 490.801 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152841993 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.4298470012 Hartrees. Leave Link 301 at Mon Mar 5 16:19:38 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44910 LenP2D= 97078. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.79D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 16:19:41 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 16:19:41 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000025 0.000033 Rot= 1.000000 -0.000005 0.000005 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46528188359 Leave Link 401 at Mon Mar 5 16:19:50 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 2449 2205. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-13 for 2659 2528. E= -1479.00684605315 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00684605315 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-05 BMatP= 3.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=7.67D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00689273715 Delta-E= -0.000046684000 Rises=F Damp=F DIIS: error= 6.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00689273715 IErMin= 2 ErrMin= 6.02D-05 ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 3.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.22D-04 DE=-4.67D-05 OVMax= 4.59D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00689575934 Delta-E= -0.000003022191 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00689575934 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 9.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.127D+00 0.901D+00 Coeff: -0.285D-01 0.127D+00 0.901D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=4.55D-05 DE=-3.02D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.00D-07 CP: 1.00D+00 1.13D+00 9.65D-01 E= -1479.00689588606 Delta-E= -0.000000126727 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00689588606 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.111D+00 0.521D+00 0.588D+00 Coeff: 0.198D-02-0.111D+00 0.521D+00 0.588D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=2.75D-05 DE=-1.27D-07 OVMax= 8.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.50D-01 E= -1479.00689598676 Delta-E= -0.000000100696 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00689598676 IErMin= 5 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.562D-01 0.127D+00 0.226D+00 0.700D+00 Coeff: 0.319D-02-0.562D-01 0.127D+00 0.226D+00 0.700D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.98D-06 DE=-1.01D-07 OVMax= 1.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.91D-01 8.13D-01 E= -1479.00689599034 Delta-E= -0.000000003576 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00689599034 IErMin= 6 ErrMin= 5.60D-07 ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.129D-01 0.375D-02 0.385D-01 0.284D+00 0.685D+00 Coeff: 0.113D-02-0.129D-01 0.375D-02 0.385D-01 0.284D+00 0.685D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.80D-06 DE=-3.58D-09 OVMax= 4.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.56D-01 CP: 9.25D-01 E= -1479.00689599068 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00689599068 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-04 0.305D-02-0.159D-01-0.162D-01 0.126D-01 0.242D+00 Coeff-Com: 0.775D+00 Coeff: -0.138D-04 0.305D-02-0.159D-01-0.162D-01 0.126D-01 0.242D+00 Coeff: 0.775D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.38D-07 DE=-3.42D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.98D-01 8.71D-01 CP: 1.00D+00 9.14D-01 E= -1479.00689599074 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00689599074 IErMin= 8 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-04 0.251D-02-0.861D-02-0.111D-01-0.122D-01 0.776D-01 Coeff-Com: 0.390D+00 0.562D+00 Coeff: -0.851D-04 0.251D-02-0.861D-02-0.111D-01-0.122D-01 0.776D-01 Coeff: 0.390D+00 0.562D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.40D-07 DE=-5.87D-11 OVMax= 7.79D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00689599 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736163715D+03 PE=-7.592432989973D+03 EE= 2.583260083265D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 16:36:00 2018, MaxMem= 3087007744 cpu: 11580.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 16:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46272938D+02 Leave Link 801 at Mon Mar 5 16:36:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 16:36:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 16:36:01 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 16:36:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 16:36:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44910 LenP2D= 97078. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 16:36:23 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 16:36:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 16:41:11 2018, MaxMem= 3087007744 cpu: 3446.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.94384608D-01-1.66254174D-01 1.63135340D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039909 -0.000092004 -0.000138348 2 6 -0.000055225 0.000039108 -0.000044323 3 6 -0.000346748 0.000363269 -0.000027941 4 6 0.000148509 -0.000229411 -0.000109700 5 6 -0.000393984 0.000413325 -0.000000103 6 6 0.000119132 -0.000186437 -0.000087161 7 6 -0.000163465 0.000128393 -0.000064728 8 8 0.000009032 -0.000013541 -0.000091906 9 14 0.000061728 0.000047459 0.000022198 10 1 0.000005452 -0.000005608 -0.000010119 11 6 -0.000004284 -0.000033389 -0.000050689 12 6 0.000057290 -0.000100960 0.000087202 13 6 0.000072844 -0.000024122 0.000044032 14 6 0.000046089 0.000013481 0.000023213 15 6 0.000120220 -0.000086675 0.000077409 16 6 0.000064510 -0.000005351 0.000037676 17 6 0.000136439 -0.000103623 0.000091218 18 6 0.000108460 -0.000063964 0.000068757 19 1 0.000001576 0.000005781 0.000000263 20 1 0.000011770 -0.000010421 0.000008256 21 1 0.000004117 0.000002394 0.000001673 22 1 0.000013508 -0.000013129 0.000009087 23 1 0.000009981 -0.000006373 0.000006479 24 1 0.000016057 -0.000005136 0.000012953 25 1 0.000002027 -0.000019122 0.000017023 26 6 -0.000007530 -0.000058885 -0.000024030 27 6 -0.000029111 -0.000143027 0.000080658 28 1 -0.000016795 0.000012869 -0.000004305 29 1 -0.000054451 0.000043374 0.000001584 30 1 0.000036931 -0.000032520 -0.000007340 31 1 -0.000004216 -0.000005079 -0.000007872 32 1 0.000003442 0.000000517 0.000000982 33 1 -0.000011310 -0.000014446 0.000003665 34 1 -0.000002118 -0.000001896 -0.000004818 35 1 0.000000465 -0.000001658 -0.000004727 36 1 -0.000063311 0.000048015 -0.000003510 37 1 0.000029905 -0.000029161 -0.000011647 38 1 -0.000001671 -0.000015344 0.000014230 39 8 0.000045423 0.000066171 0.000070795 40 1 0.000005121 0.000004868 0.000008918 41 8 -0.000012456 0.000103063 0.000006633 42 1 -0.000003262 0.000009195 -0.000001638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413325 RMS 0.000090046 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 16:41:11 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 300 Point Number: 276 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447046 -0.300342 -1.271135 2 6 1.547151 -0.383907 0.561536 3 6 2.513285 0.318306 1.280773 4 6 0.657062 -1.195503 1.267640 5 6 2.591582 0.210204 2.662867 6 6 0.745584 -1.316968 2.646027 7 6 1.713495 -0.613987 3.349200 8 8 -0.332013 -0.528288 -1.235066 9 14 -1.650592 0.383022 -1.311451 10 1 1.160217 0.959595 -1.819641 11 6 1.519771 -1.956818 -2.097941 12 6 3.292191 -0.089044 -1.643714 13 6 -2.303360 0.942345 0.337239 14 6 -3.469399 0.410940 0.892474 15 6 -1.607819 1.910423 1.068306 16 6 -3.927061 0.832599 2.134433 17 6 -2.058911 2.334814 2.309759 18 6 -3.222136 1.795106 2.843728 19 1 -4.026432 -0.336719 0.340285 20 1 -0.698338 2.341210 0.660929 21 1 -4.835091 0.412001 2.548597 22 1 -1.505527 3.084735 2.861117 23 1 -3.578084 2.125689 3.811631 24 1 3.321053 0.264061 -2.682605 25 1 3.811834 0.661622 -1.052039 26 6 2.961030 -2.355555 -2.412701 27 6 3.897190 -1.478330 -1.571271 28 1 1.777714 -0.702685 4.426173 29 1 3.210508 0.970680 0.776882 30 1 -0.118478 -1.724782 0.732520 31 1 3.124409 -3.417830 -2.230468 32 1 3.170116 -2.172472 -3.469014 33 1 3.909512 -1.827665 -0.533727 34 1 1.035403 -2.637075 -1.396094 35 1 0.874954 -1.915588 -2.974000 36 1 3.343345 0.773784 3.200504 37 1 0.047243 -1.955673 3.171452 38 1 4.921796 -1.526887 -1.942851 39 8 -1.234506 1.700331 -2.210688 40 1 -1.894093 2.391278 -2.304510 41 8 -2.892825 -0.451017 -1.986726 42 1 -2.675537 -1.047264 -2.706592 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.66123 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. Point Number277 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 16:41:11 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447279 -0.300906 -1.271972 2 6 0 1.546141 -0.383364 0.560666 3 6 0 2.507982 0.324037 1.280506 4 6 0 0.659316 -1.199094 1.266041 5 6 0 2.585468 0.216693 2.662716 6 6 0 0.747262 -1.319933 2.644511 7 6 0 1.711026 -0.611933 3.348374 8 8 0 -0.331898 -0.528463 -1.236143 9 14 0 -1.650178 0.383336 -1.311301 10 1 0 1.161190 0.958659 -1.821646 11 6 0 1.519706 -1.957336 -2.098741 12 6 0 3.293070 -0.090657 -1.642311 13 6 0 -2.302221 0.941950 0.337914 14 6 0 -3.468686 0.411154 0.892837 15 6 0 -1.605919 1.909058 1.069541 16 6 0 -3.926064 0.832504 2.135003 17 6 0 -2.056758 2.333174 2.311183 18 6 0 -3.220436 1.794111 2.844815 19 1 0 -4.026273 -0.335779 0.340229 20 1 0 -0.696064 2.339335 0.662458 21 1 0 -4.834428 0.412377 2.548914 22 1 0 -1.502821 3.082385 2.862953 23 1 0 -3.576180 2.124485 3.812865 24 1 0 3.324065 0.263434 -2.680788 25 1 0 3.812497 0.658671 -1.048764 26 6 0 2.960900 -2.356467 -2.413085 27 6 0 3.896739 -1.480562 -1.570017 28 1 0 1.774749 -0.700124 4.425417 29 1 0 3.202155 0.979993 0.776955 30 1 0 -0.113365 -1.731984 0.730306 31 1 0 3.123631 -3.419022 -2.231901 32 1 0 3.170769 -2.172315 -3.469063 33 1 0 3.907386 -1.830539 -0.532659 34 1 0 1.035031 -2.637507 -1.397011 35 1 0 0.875023 -1.915909 -2.974887 36 1 0 3.333767 0.784271 3.200975 37 1 0 0.051680 -1.962010 3.169486 38 1 0 4.921804 -1.529754 -1.940247 39 8 0 -1.233958 1.701094 -2.209854 40 1 0 -1.893287 2.392398 -2.302854 41 8 0 -2.892983 -0.449807 -1.986651 42 1 0 -2.676146 -1.045617 -2.707014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837154 0.000000 3 C 2.833864 1.394175 0.000000 4 C 2.805198 1.396219 2.395350 0.000000 5 C 4.128577 2.420513 1.388536 2.768613 0.000000 6 C 4.106979 2.420284 2.768263 1.386548 2.395946 7 C 4.638308 2.801919 2.405672 2.405611 1.386145 8 O 1.794028 2.603192 3.889112 2.773658 4.926194 9 Si 3.172377 3.782664 4.900130 3.805330 5.810446 10 H 1.403743 2.761272 3.440921 3.800209 4.763254 11 C 1.852715 3.090394 4.195314 3.554850 5.341697 12 C 1.894281 2.826756 3.054700 4.077230 4.373605 13 C 4.265580 4.076268 4.940480 3.770436 5.460788 14 C 5.418499 5.088230 5.989860 4.446636 6.310552 15 C 4.437189 3.930602 4.413726 3.851041 4.792707 16 C 6.462577 5.822533 6.510426 5.090009 6.561841 17 C 5.661771 4.839914 5.092718 4.576713 5.114033 18 C 6.566931 5.716554 6.117430 5.148231 6.019131 19 H 5.706153 5.576976 6.634453 4.853575 7.029531 20 H 3.912392 3.528588 3.835272 3.836906 4.390341 21 H 7.387001 6.730378 7.451687 5.867182 7.423348 22 H 6.103060 5.158305 5.118511 5.055297 4.996638 23 H 7.548061 6.565385 6.831653 5.955831 6.551979 24 H 2.413621 3.753184 4.044937 4.981700 5.394511 25 H 2.562199 2.968581 2.690584 4.330377 3.933959 26 C 2.796162 3.838994 4.586158 4.491410 5.703144 27 C 2.735009 3.356928 3.648384 4.313161 4.745117 28 H 5.720738 3.884443 3.387772 3.387450 2.145911 29 H 2.986367 2.155900 1.079684 3.384325 2.125800 30 H 2.914226 2.145114 3.376596 1.080750 3.849059 31 H 3.668006 4.416121 5.169770 4.820428 6.120892 32 H 3.361517 4.698774 5.406428 5.447546 6.606712 33 H 2.989730 2.977441 3.144534 3.766166 4.018587 34 H 2.375982 3.029009 4.255517 3.049925 5.199202 35 H 2.415705 3.911423 5.078610 4.306486 6.265475 36 H 4.974304 3.395616 2.140547 3.851026 1.082506 37 H 4.943027 3.395803 3.850672 2.138777 3.379888 38 H 3.745529 4.354754 4.431290 5.344008 5.449386 39 O 3.475149 4.444063 5.299152 4.906875 6.366585 40 H 4.413160 5.266333 6.040674 5.670239 7.032057 41 O 4.401229 5.118502 6.359526 4.874450 7.216250 42 H 4.429060 5.379964 6.682173 5.189800 7.623123 6 7 8 9 10 6 C 0.000000 7 C 1.387635 0.000000 8 O 4.104934 5.019792 0.000000 9 Si 4.929228 5.831023 1.604646 0.000000 10 H 5.030892 5.431224 2.187157 2.914659 0.000000 11 C 4.847823 5.614070 2.492828 4.018330 2.950990 12 C 5.135085 5.261324 3.673832 4.976941 2.382885 13 C 4.442504 5.252007 2.919236 1.859332 4.081567 14 C 4.882543 5.822868 3.905748 2.857615 5.394805 15 C 4.294691 4.748748 3.588985 2.828108 4.113285 16 C 5.170353 5.944363 5.112228 4.154325 6.446017 17 C 4.617231 4.893426 4.873154 4.133953 5.415234 18 C 5.047773 5.510167 5.512913 4.661469 6.455422 19 H 5.391188 6.483965 4.021254 2.981695 5.767066 20 H 4.404766 4.660280 3.458550 2.938025 3.395059 21 H 5.845108 6.673179 5.956896 5.004152 7.439600 22 H 4.948837 4.920613 5.586758 4.973025 5.792463 23 H 5.649886 5.971456 6.561705 5.744402 7.453156 24 H 6.124196 6.302298 4.010008 5.160714 2.428887 25 H 5.191418 5.036412 4.315138 5.475907 2.777908 26 C 5.617283 6.148170 3.945797 5.475627 3.818222 27 C 5.263768 5.451828 4.347337 5.857418 3.673738 28 H 2.147445 1.082524 6.043235 6.768600 6.492597 29 H 3.847587 3.371927 4.337918 5.316197 3.304349 30 H 2.138842 3.381893 2.315846 3.317308 3.921289 31 H 5.816588 6.404270 4.613843 6.172089 4.814933 32 H 6.631419 7.144445 4.467310 5.867608 4.068832 33 H 4.510156 4.622923 4.490192 6.032748 4.121008 34 H 4.260600 5.203711 2.518421 4.042671 3.623347 35 H 5.652357 6.510214 2.530790 3.798775 3.110466 36 H 3.380435 2.145787 5.903253 6.735065 5.475146 37 H 1.082449 2.146657 4.648845 5.336143 5.888355 38 H 6.204098 6.254679 5.394417 6.873605 4.510930 39 O 6.051173 6.702010 2.594754 1.648370 2.537449 40 H 6.725349 7.345302 3.479545 2.253577 3.408371 41 O 5.954507 7.048807 2.669945 1.641581 4.295034 42 H 6.358756 7.490199 2.815387 2.245558 4.418839 11 12 13 14 15 11 C 0.000000 12 C 2.614888 0.000000 13 C 5.380545 6.024521 0.000000 14 C 6.280392 7.238793 1.396540 0.000000 15 C 5.895468 5.945847 1.398361 2.396840 0.000000 16 C 7.440712 8.199769 2.424536 1.389139 2.770785 17 C 7.116671 7.079953 2.426840 2.774781 1.387374 18 C 7.809036 8.130954 2.802472 2.405081 2.402389 19 H 6.271834 7.587051 2.145915 1.083600 3.380726 20 H 5.567336 5.208648 2.153545 3.385024 1.085676 21 H 8.221389 9.158364 3.403092 2.146589 3.853812 22 H 7.691090 7.305215 3.405338 3.857649 2.145612 23 H 8.807747 9.047231 3.885440 3.387274 3.384400 24 H 2.919985 1.097623 6.420907 7.676853 6.409196 25 H 3.633571 1.087931 6.276377 7.539676 5.950624 26 C 1.528123 2.416262 6.793231 7.741345 7.153966 27 C 2.481361 1.517063 6.923574 7.993355 6.981120 28 H 6.649080 6.284431 6.002147 6.419320 5.431266 29 H 4.441640 2.647150 5.521988 6.696052 4.905746 30 H 3.274326 4.463974 3.477785 3.984675 3.949682 31 H 2.174128 3.384426 7.420370 8.239713 7.852172 32 H 2.156388 2.772233 7.358351 8.353612 7.750696 33 H 2.858270 2.153114 6.855933 7.839876 6.851873 34 H 1.090856 3.412530 5.192276 5.900949 5.807732 35 H 1.088560 3.309721 5.407114 6.264369 6.094493 36 H 6.236523 4.921847 6.323476 7.193058 5.496241 37 H 5.468943 6.096061 4.689524 4.817469 4.705590 38 H 3.432524 2.193751 7.967803 9.066080 7.968402 39 O 4.580297 4.901679 2.865067 4.035424 3.306968 40 H 5.532663 5.787933 3.040507 4.076721 3.418954 41 O 4.664443 6.206030 2.773011 3.060088 4.069532 42 H 4.336634 6.138165 3.655383 3.963487 4.913029 16 17 18 19 20 16 C 0.000000 17 C 2.403613 0.000000 18 C 1.387959 1.389064 0.000000 19 H 2.143861 3.858363 3.385078 0.000000 20 H 3.856401 2.137714 3.381184 4.283733 0.000000 21 H 1.083030 3.385473 2.145161 2.468023 4.939427 22 H 3.385850 1.082872 2.147133 4.941234 2.458690 23 H 2.146358 2.146449 1.082969 4.279566 4.273908 24 H 8.722388 7.626064 8.700905 7.969509 5.625664 25 H 8.369703 6.967164 8.118580 8.022753 5.106862 26 C 8.847876 8.335966 9.114917 7.777179 6.699470 27 C 8.959559 8.065509 8.992686 8.230049 6.377256 28 H 6.331999 5.324596 5.802705 7.104461 5.431674 29 H 7.257930 5.642793 6.796212 7.360174 4.130015 30 H 4.804836 4.775088 5.153483 4.172817 4.113366 31 H 9.318987 8.975734 9.653858 8.200206 7.491733 32 H 9.528878 9.002095 9.820646 8.347514 7.237185 33 H 8.693167 7.809927 8.680510 8.120295 6.325180 34 H 7.009177 6.929469 7.466011 5.825183 5.657478 35 H 7.530948 7.388680 8.025332 6.124501 5.814266 36 H 7.337831 5.678784 6.641100 7.975499 5.010173 37 H 4.970101 4.861152 4.992053 5.222933 5.034469 38 H 10.023607 9.038651 10.012041 9.310975 7.300984 39 O 5.184561 4.638568 5.431798 4.295208 2.991130 40 H 5.124454 4.617313 5.349558 4.356429 3.198318 41 O 4.438424 5.188028 5.337176 2.590699 4.429847 42 H 5.341794 6.081297 6.259641 3.407698 5.170296 21 22 23 24 25 21 H 0.000000 22 H 4.281024 0.000000 23 H 2.472261 2.473605 0.000000 24 H 9.691902 7.872635 9.656315 0.000000 25 H 9.368739 7.030543 8.965300 1.748794 0.000000 26 C 9.646505 8.794458 10.078432 2.658465 3.417256 27 C 9.837789 8.344277 9.890213 2.145528 2.203433 28 H 6.959895 5.243198 6.081618 7.336687 5.997116 29 H 8.249162 5.559517 7.514814 3.533314 1.951670 30 H 5.494912 5.445817 6.030391 5.237669 4.928764 31 H 10.043232 9.467306 10.590426 3.715126 4.301387 32 H 10.343106 9.463019 10.817129 2.564712 3.779436 33 H 9.536565 8.058371 9.514702 3.056051 2.543921 34 H 7.702120 7.570017 8.431052 3.911933 4.324394 35 H 8.278352 8.044716 9.067059 3.291479 4.355130 36 H 8.202615 5.365461 7.065264 5.904787 4.278463 37 H 5.467803 5.287377 5.502249 7.063060 6.229394 38 H 10.913684 9.253019 10.893461 2.513304 2.610461 39 O 6.104920 5.264374 6.475987 4.802522 5.282186 40 H 6.009197 5.226291 6.348695 5.647661 6.093810 41 O 5.008384 6.158538 6.381859 6.296207 6.860891 42 H 5.865893 7.031474 7.305370 6.141403 6.910635 26 27 28 29 30 26 C 0.000000 27 C 1.534199 0.000000 28 H 7.135512 6.407585 0.000000 29 H 4.622394 3.470599 4.262811 0.000000 30 H 4.440945 4.629863 4.275928 4.283651 0.000000 31 H 1.090107 2.189387 7.316541 5.330170 4.700947 32 H 1.092267 2.147541 8.151014 5.288355 5.349217 33 H 2.169894 1.094856 5.514389 3.179863 4.215594 34 H 2.195532 3.091574 6.180721 4.744351 2.581523 35 H 2.204676 3.360648 7.553287 5.279972 3.839166 36 H 6.443674 5.311193 2.476534 2.435468 4.931376 37 H 6.307477 6.122023 2.477637 4.930018 2.455556 38 H 2.179948 1.090985 7.149400 4.079119 5.703129 39 O 5.839686 6.070946 7.671049 5.396305 4.656855 40 H 6.791686 7.004375 8.263644 6.119120 5.420213 41 O 6.171317 6.880143 7.935049 6.843431 4.092934 42 H 5.794912 6.684666 8.414357 7.127100 4.342132 31 32 33 34 35 31 H 0.000000 32 H 1.757006 0.000000 33 H 2.454583 3.046619 0.000000 34 H 2.381188 3.011840 3.106240 0.000000 35 H 2.804927 2.362288 3.894482 1.742412 0.000000 36 H 6.872261 7.297765 4.594158 6.175292 7.174794 37 H 6.382378 7.337798 5.346927 4.719764 6.199463 38 H 2.624467 2.411698 1.760915 4.077896 4.194763 39 O 6.723441 5.999210 6.459012 4.963112 4.256264 40 H 7.677701 6.916741 7.390169 5.890292 5.164946 41 O 6.713869 6.475621 7.089819 4.534645 4.162204 42 H 6.284600 6.003047 6.977594 4.245357 3.666056 36 37 38 39 40 36 H 0.000000 37 H 4.279620 0.000000 38 H 5.857366 7.072081 0.000000 39 O 7.140151 6.633891 6.957333 0.000000 40 H 7.758885 7.258807 7.871482 0.959825 0.000000 41 O 8.197978 6.127279 7.889192 2.725538 3.029440 42 H 8.623913 6.543246 7.651873 3.141893 3.549107 41 42 41 O 0.000000 42 H 0.959652 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3826762 0.2157848 0.1605729 Leave Link 202 at Mon Mar 5 16:41:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.5851439646 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032863612 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.5818576035 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3468 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20571 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.42% GePol: Cavity surface area = 391.171 Ang**2 GePol: Cavity volume = 490.839 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152828696 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.5665747338 Hartrees. Leave Link 301 at Mon Mar 5 16:41:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44916 LenP2D= 97092. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.80D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 16:41:15 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 16:41:15 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000024 0.000033 Rot= 1.000000 -0.000004 0.000004 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46533662426 Leave Link 401 at Mon Mar 5 16:41:24 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 6.15D-15 for 1327 1187. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-12 for 2069 1983. E= -1479.00688162764 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00688162764 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.55D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00692807853 Delta-E= -0.000046450887 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00692807853 IErMin= 2 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-07 BMatP= 3.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.22D-04 DE=-4.65D-05 OVMax= 4.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00693108283 Delta-E= -0.000003004297 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00693108283 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 9.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.129D+00 0.899D+00 Coeff: -0.287D-01 0.129D+00 0.899D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=4.53D-05 DE=-3.00D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.98D-07 CP: 1.00D+00 1.13D+00 9.65D-01 E= -1479.00693120932 Delta-E= -0.000000126488 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00693120932 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.111D+00 0.520D+00 0.589D+00 Coeff: 0.199D-02-0.111D+00 0.520D+00 0.589D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=2.78D-05 DE=-1.26D-07 OVMax= 8.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.49D-01 E= -1479.00693130961 Delta-E= -0.000000100298 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00693130961 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 9.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.561D-01 0.127D+00 0.225D+00 0.702D+00 Coeff: 0.318D-02-0.561D-01 0.127D+00 0.225D+00 0.702D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.96D-06 DE=-1.00D-07 OVMax= 1.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.90D-01 8.15D-01 E= -1479.00693131329 Delta-E= -0.000000003672 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00693131329 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.129D-01 0.371D-02 0.383D-01 0.286D+00 0.684D+00 Coeff: 0.113D-02-0.129D-01 0.371D-02 0.383D-01 0.286D+00 0.684D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.81D-06 DE=-3.67D-09 OVMax= 4.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.58D-01 CP: 9.25D-01 E= -1479.00693131357 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00693131357 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.306D-02-0.159D-01-0.162D-01 0.126D-01 0.241D+00 Coeff-Com: 0.776D+00 Coeff: -0.148D-04 0.306D-02-0.159D-01-0.162D-01 0.126D-01 0.241D+00 Coeff: 0.776D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.39D-07 DE=-2.81D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.26D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.73D-01 CP: 1.00D+00 9.14D-01 E= -1479.00693131376 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00693131376 IErMin= 8 ErrMin= 8.12D-08 ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-04 0.252D-02-0.863D-02-0.111D-01-0.123D-01 0.775D-01 Coeff-Com: 0.392D+00 0.560D+00 Coeff: -0.855D-04 0.252D-02-0.863D-02-0.111D-01-0.123D-01 0.775D-01 Coeff: 0.392D+00 0.560D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.38D-07 DE=-1.87D-10 OVMax= 7.78D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00693131 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736271359D+03 PE=-7.592707784113D+03 EE= 2.583398006706D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 16:57:35 2018, MaxMem= 3087007744 cpu: 11589.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 16:57:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46701617D+02 Leave Link 801 at Mon Mar 5 16:57:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 16:57:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 16:57:36 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 16:57:36 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 16:57:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44916 LenP2D= 97092. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 16:57:58 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 16:57:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 17:02:45 2018, MaxMem= 3087007744 cpu: 3445.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.94700186D-01-1.66633903D-01 1.63192117D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039199 -0.000093741 -0.000138578 2 6 -0.000057063 0.000039870 -0.000044959 3 6 -0.000349267 0.000365322 -0.000030485 4 6 0.000148678 -0.000226987 -0.000108167 5 6 -0.000396211 0.000415495 -0.000001808 6 6 0.000118363 -0.000183138 -0.000086278 7 6 -0.000162929 0.000131523 -0.000064384 8 8 0.000008592 -0.000015802 -0.000093146 9 14 0.000062255 0.000045761 0.000022131 10 1 0.000005497 -0.000005804 -0.000010157 11 6 -0.000003826 -0.000033676 -0.000051442 12 6 0.000058144 -0.000101441 0.000089344 13 6 0.000073904 -0.000025172 0.000044580 14 6 0.000046184 0.000014167 0.000022750 15 6 0.000122704 -0.000089595 0.000078830 16 6 0.000064640 -0.000004509 0.000037347 17 6 0.000139131 -0.000106408 0.000092564 18 6 0.000109793 -0.000064789 0.000069067 19 1 0.000001528 0.000005999 0.000000194 20 1 0.000011700 -0.000010681 0.000008369 21 1 0.000004079 0.000002596 0.000001578 22 1 0.000013799 -0.000013528 0.000009241 23 1 0.000010088 -0.000006420 0.000006501 24 1 0.000016240 -0.000005148 0.000013440 25 1 0.000002751 -0.000020960 0.000016824 26 6 -0.000007071 -0.000058601 -0.000025342 27 6 -0.000029029 -0.000143841 0.000080110 28 1 -0.000016545 0.000013241 -0.000004267 29 1 -0.000057757 0.000043946 0.000002985 30 1 0.000036199 -0.000032455 -0.000007735 31 1 -0.000004187 -0.000004945 -0.000008123 32 1 0.000003492 0.000000652 0.000000912 33 1 -0.000011262 -0.000014731 0.000003667 34 1 -0.000002026 -0.000002171 -0.000005067 35 1 0.000000468 -0.000001662 -0.000004782 36 1 -0.000063700 0.000048015 -0.000003729 37 1 0.000029741 -0.000028664 -0.000011548 38 1 -0.000001566 -0.000015390 0.000014119 39 8 0.000046663 0.000065518 0.000071636 40 1 0.000005273 0.000004881 0.000009065 41 8 -0.000013303 0.000104019 0.000006398 42 1 -0.000003361 0.000009253 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415495 RMS 0.000090520 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 17:02:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 300 Point Number: 277 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447279 -0.300906 -1.271972 2 6 1.546141 -0.383364 0.560666 3 6 2.507982 0.324037 1.280506 4 6 0.659316 -1.199094 1.266041 5 6 2.585468 0.216693 2.662716 6 6 0.747262 -1.319933 2.644511 7 6 1.711026 -0.611933 3.348374 8 8 -0.331898 -0.528463 -1.236143 9 14 -1.650178 0.383336 -1.311301 10 1 1.161190 0.958659 -1.821646 11 6 1.519706 -1.957336 -2.098741 12 6 3.293070 -0.090657 -1.642311 13 6 -2.302221 0.941950 0.337914 14 6 -3.468686 0.411154 0.892837 15 6 -1.605919 1.909058 1.069541 16 6 -3.926064 0.832504 2.135003 17 6 -2.056758 2.333174 2.311183 18 6 -3.220436 1.794111 2.844815 19 1 -4.026273 -0.335779 0.340229 20 1 -0.696064 2.339335 0.662458 21 1 -4.834428 0.412377 2.548914 22 1 -1.502821 3.082385 2.862953 23 1 -3.576180 2.124485 3.812865 24 1 3.324065 0.263434 -2.680788 25 1 3.812497 0.658671 -1.048764 26 6 2.960900 -2.356467 -2.413085 27 6 3.896739 -1.480562 -1.570017 28 1 1.774749 -0.700124 4.425417 29 1 3.202155 0.979993 0.776955 30 1 -0.113365 -1.731984 0.730306 31 1 3.123631 -3.419022 -2.231901 32 1 3.170769 -2.172315 -3.469063 33 1 3.907386 -1.830539 -0.532659 34 1 1.035031 -2.637507 -1.397011 35 1 0.875023 -1.915909 -2.974887 36 1 3.333767 0.784271 3.200975 37 1 0.051680 -1.962010 3.169486 38 1 4.921804 -1.529754 -1.940247 39 8 -1.233958 1.701094 -2.209854 40 1 -1.893287 2.392398 -2.302854 41 8 -2.892983 -0.449807 -1.986651 42 1 -2.676146 -1.045617 -2.707014 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.77274 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. Point Number278 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 17:02:46 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447511 -0.301476 -1.272802 2 6 0 1.545108 -0.382806 0.559801 3 6 0 2.502635 0.329772 1.280218 4 6 0 0.661558 -1.202627 1.264471 5 6 0 2.579348 0.223166 2.662539 6 6 0 0.748937 -1.322820 2.643026 7 6 0 1.708576 -0.609863 3.347549 8 8 0 -0.331788 -0.528657 -1.237226 9 14 0 -1.649764 0.383637 -1.311151 10 1 0 1.162163 0.957707 -1.823661 11 6 0 1.519647 -1.957854 -2.099548 12 6 0 3.293962 -0.092281 -1.640881 13 6 0 -2.301075 0.941542 0.338591 14 6 0 -3.467978 0.411376 0.893192 15 6 0 -1.603999 1.907663 1.070786 16 6 0 -3.925073 0.832420 2.135563 17 6 0 -2.054583 2.331506 2.312617 18 6 0 -3.218729 1.793109 2.845901 19 1 0 -4.026131 -0.334817 0.340160 20 1 0 -0.693759 2.337414 0.664005 21 1 0 -4.833782 0.412783 2.549213 22 1 0 -1.500081 3.079990 2.864807 23 1 0 -3.574269 2.123278 3.814096 24 1 0 3.327106 0.262838 -2.678924 25 1 0 3.813216 0.655641 -1.045424 26 6 0 2.960773 -2.357373 -2.413495 27 6 0 3.896294 -1.482808 -1.568784 28 1 0 1.771823 -0.697548 4.424659 29 1 0 3.193669 0.989369 0.776993 30 1 0 -0.108270 -1.739093 0.728139 31 1 0 3.122856 -3.420211 -2.233381 32 1 0 3.171416 -2.172135 -3.469135 33 1 0 3.905283 -1.833451 -0.531622 34 1 0 1.034670 -2.637947 -1.397940 35 1 0 0.875091 -1.916222 -2.975776 36 1 0 3.324178 0.794719 3.201397 37 1 0 0.056109 -1.968212 3.167576 38 1 0 4.921812 -1.532622 -1.937678 39 8 0 -1.233399 1.701844 -2.209017 40 1 0 -1.892462 2.393513 -2.301186 41 8 0 -2.893149 -0.448596 -1.986578 42 1 0 -2.676766 -1.043971 -2.707436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837002 0.000000 3 C 2.833667 1.394139 0.000000 4 C 2.804915 1.396182 2.395424 0.000000 5 C 4.128343 2.420405 1.388547 2.768646 0.000000 6 C 4.106684 2.420194 2.768350 1.386540 2.396009 7 C 4.637984 2.801751 2.405681 2.405582 1.386153 8 O 1.794097 2.602560 3.886950 2.774790 4.924239 9 Si 3.172375 3.780887 4.894947 3.806872 5.805287 10 H 1.403714 2.761252 3.438783 3.801869 4.761718 11 C 1.852646 3.090884 4.197894 3.552930 5.343903 12 C 1.894367 2.825933 3.055674 4.074738 4.373741 13 C 4.265393 4.073813 4.933209 3.772520 5.453011 14 C 5.418646 5.086542 5.983700 4.449261 6.303663 15 C 4.436712 3.927369 4.404321 3.852813 4.782427 16 C 6.462766 5.820883 6.503822 5.092878 6.554113 17 C 5.661492 4.837109 5.083407 4.578878 5.103025 18 C 6.566948 5.714455 6.109560 5.150921 6.009663 19 H 5.706446 5.575774 6.629493 4.856118 7.024041 20 H 3.911522 3.524625 3.824563 3.837881 4.379202 21 H 7.387328 6.729113 7.445821 5.870169 7.416421 22 H 6.102657 5.155306 5.108459 5.057130 4.984385 23 H 7.548129 6.563453 6.823926 5.958562 6.542440 24 H 2.414229 3.752561 4.044630 4.980270 5.393695 25 H 2.562095 2.966384 2.689316 4.326860 3.931724 26 C 2.796041 3.839728 4.590658 4.488569 5.707082 27 C 2.734902 3.356926 3.653018 4.309217 4.748556 28 H 5.720412 3.884274 3.387769 3.387415 2.145897 29 H 2.986136 2.155874 1.079737 3.384385 2.125968 30 H 2.913926 2.145113 3.376658 1.080780 3.849112 31 H 3.668242 4.417803 5.176139 4.817742 6.126960 32 H 3.360816 4.698819 5.409543 5.444847 6.609496 33 H 2.989471 2.977584 3.151146 3.761069 4.023735 34 H 2.375961 3.029680 4.258498 3.047588 5.201874 35 H 2.415613 3.911597 5.080046 4.305172 6.266743 36 H 4.974131 3.395539 2.140570 3.851054 1.082503 37 H 4.942769 3.395750 3.850758 2.138807 3.379931 38 H 3.745470 4.354493 4.435739 5.339702 5.452699 39 O 3.475209 4.442097 5.292948 4.908354 6.360471 40 H 4.413158 5.264037 6.033436 5.671785 7.024675 41 O 4.401415 5.117275 6.355493 4.875841 7.212058 42 H 4.429350 5.379238 6.679427 5.190918 7.620303 6 7 8 9 10 6 C 0.000000 7 C 1.387648 0.000000 8 O 4.105486 5.018948 0.000000 9 Si 4.929633 5.828291 1.604620 0.000000 10 H 5.032181 5.431137 2.187482 2.915331 0.000000 11 C 4.846573 5.614592 2.492792 4.018620 2.950322 12 C 5.132566 5.259826 3.674157 4.977514 2.383370 13 C 4.443009 5.247665 2.919379 1.859331 4.082843 14 C 4.883823 5.819236 3.906153 2.857587 5.396107 15 C 4.294679 4.742862 3.589024 2.828139 4.114838 16 C 5.171939 5.940294 5.112723 4.154309 6.447567 17 C 4.617683 4.887136 4.873391 4.133978 5.416971 18 C 5.049015 5.504931 5.513343 4.661475 6.457160 19 H 5.392645 6.481274 4.021678 2.981631 5.768114 20 H 4.403999 4.653929 3.458333 2.938100 3.396546 21 H 5.847040 6.669752 5.957464 5.004122 7.441124 22 H 4.948940 4.913607 5.586942 4.973063 5.794252 23 H 5.651293 5.966253 6.562187 5.744409 7.454975 24 H 6.122451 6.300763 4.011541 5.162812 2.429258 25 H 5.187366 5.032814 4.315137 5.476198 2.779384 26 C 5.615239 6.149098 3.945727 5.475887 3.817414 27 C 5.260303 5.451465 4.347070 5.857367 3.673765 28 H 2.147435 1.082522 6.042404 6.765777 6.492538 29 H 3.847728 3.372062 4.334782 5.309059 3.300215 30 H 2.138897 3.381922 2.319003 3.322784 3.924081 31 H 5.814971 6.406639 4.613890 6.172331 4.814390 32 H 6.629347 7.144772 4.467088 5.867933 4.067013 33 H 4.505736 4.622841 4.489225 6.031724 4.121242 34 H 4.259179 5.204512 2.518361 4.042733 3.623013 35 H 5.651457 6.510430 2.530701 3.799370 3.109541 36 H 3.380476 2.145782 5.900745 6.728461 5.472850 37 H 1.082448 2.146660 4.650276 5.338557 5.890399 38 H 6.199979 6.253798 5.394339 6.873877 4.511064 39 O 6.051493 6.698853 2.594690 1.648391 2.537905 40 H 6.725574 7.341385 3.479481 2.253591 3.408856 41 O 5.955022 7.046615 2.669926 1.641590 4.295321 42 H 6.359296 7.488826 2.815313 2.245531 4.418727 11 12 13 14 15 11 C 0.000000 12 C 2.615135 0.000000 13 C 5.380421 6.024246 0.000000 14 C 6.280616 7.238718 1.396539 0.000000 15 C 5.894947 5.944993 1.398361 2.396838 0.000000 16 C 7.440885 8.199456 2.424539 1.389137 2.770791 17 C 7.116244 7.078971 2.426837 2.774771 1.387377 18 C 7.808930 8.130256 2.802474 2.405074 2.402397 19 H 6.272326 7.587300 2.145907 1.083598 3.380718 20 H 5.566482 5.207479 2.153559 3.385032 1.085677 21 H 8.221737 9.158177 3.403093 2.146585 3.853818 22 H 7.690478 7.303929 3.405337 3.857640 2.145615 23 H 8.807656 9.046440 3.885442 3.387268 3.384406 24 H 2.921310 1.097607 6.422029 7.678232 6.409491 25 H 3.633454 1.087925 6.275491 7.538812 5.949128 26 C 1.528078 2.416316 6.792926 7.741381 7.153172 27 C 2.481095 1.517091 6.922639 7.992607 6.979674 28 H 6.649605 6.282836 5.997588 6.415332 5.425105 29 H 4.445555 2.650687 5.512413 6.687684 4.893588 30 H 3.270135 4.460877 3.485103 3.992418 3.956443 31 H 2.174093 3.384590 7.420172 8.239879 7.851555 32 H 2.156392 2.771880 7.358119 8.353800 7.749853 33 H 2.857470 2.153101 6.853958 7.838005 6.849514 34 H 1.090864 3.412306 5.191866 5.900974 5.806871 35 H 1.088558 3.310535 5.407390 6.264892 6.094476 36 H 6.239633 4.922941 6.313532 7.183881 5.483164 37 H 5.466685 6.092952 4.693202 4.822287 4.709023 38 H 3.432456 2.193756 7.966993 9.065403 7.966971 39 O 4.580899 4.902924 2.865012 4.035140 3.307085 40 H 5.533311 5.789142 3.040330 4.076171 3.418984 41 O 4.665124 6.206997 2.772985 3.059911 4.069562 42 H 4.337578 6.139450 3.655364 3.963405 4.913037 16 17 18 19 20 16 C 0.000000 17 C 2.403610 0.000000 18 C 1.387957 1.389064 0.000000 19 H 2.143859 3.858351 3.385071 0.000000 20 H 3.856408 2.137708 3.381185 4.283737 0.000000 21 H 1.083030 3.385473 2.145162 2.468020 4.939434 22 H 3.385846 1.082873 2.147131 4.941223 2.458679 23 H 2.146357 2.146449 1.082969 4.279561 4.273905 24 H 8.723406 7.626103 8.701343 7.971333 5.625513 25 H 8.368456 6.965345 8.116926 8.022233 5.105226 26 C 8.847801 8.335197 9.114493 7.777543 6.698330 27 C 8.958586 8.063945 8.991364 8.229628 6.375581 28 H 6.327353 5.317638 5.796677 7.101478 5.425182 29 H 7.248920 5.630597 6.785664 7.353218 4.116077 30 H 4.812641 4.782100 5.161039 4.179971 4.118838 31 H 9.319112 8.975200 9.653679 8.200658 7.490771 32 H 9.528911 9.001250 9.820224 8.348123 7.235914 33 H 8.691101 7.807469 8.678200 8.118698 6.322724 34 H 7.009148 6.928722 7.465645 5.825557 5.656262 35 H 7.531427 7.388726 8.025610 6.125214 5.814010 36 H 7.327283 5.664161 6.628182 7.968035 4.996207 37 H 4.975782 4.865547 4.997557 5.227519 5.036723 38 H 10.022579 9.036956 10.010571 9.310691 7.299354 39 O 5.184244 4.638534 5.431580 4.294839 2.991558 40 H 5.123794 4.617067 5.349016 4.355805 3.198811 41 O 4.438234 5.187990 5.337049 2.590426 4.429984 42 H 5.341700 6.081274 6.259577 3.407569 5.170368 21 22 23 24 25 21 H 0.000000 22 H 4.281023 0.000000 23 H 2.472265 2.473601 0.000000 24 H 9.693090 7.872168 9.656579 0.000000 25 H 9.367549 7.028407 8.963472 1.748977 0.000000 26 C 9.646622 8.793440 10.077990 2.658976 3.417093 27 C 9.836941 8.342465 9.888810 2.145615 2.203127 28 H 6.955872 5.235292 6.075405 7.334994 5.993347 29 H 8.240946 5.546256 7.504315 3.533980 1.953565 30 H 5.502486 5.452160 6.037731 5.236183 4.925274 31 H 10.043562 9.466556 10.590266 3.715518 4.301209 32 H 10.343380 9.461845 10.816668 2.564715 3.779232 33 H 9.534589 8.055780 9.512344 3.056080 2.543236 34 H 7.702318 7.569067 8.430712 3.912893 4.323460 35 H 8.278949 8.044624 9.067344 3.293751 4.355836 36 H 8.192896 5.348760 7.051883 5.904328 4.277148 37 H 5.473806 5.291289 5.507988 7.061059 6.224935 38 H 10.912764 9.250987 10.891827 2.513207 2.610287 39 O 6.104522 5.264418 6.475737 4.805181 5.283637 40 H 6.008413 5.226155 6.348084 5.650341 6.095235 41 O 5.008137 6.158530 6.381715 6.298972 6.861519 42 H 5.865767 7.031468 7.305297 6.144513 6.911644 26 27 28 29 30 26 C 0.000000 27 C 1.534145 0.000000 28 H 7.136453 6.407134 0.000000 29 H 4.629701 3.479656 4.262956 0.000000 30 H 4.435217 4.623642 4.275959 4.283654 0.000000 31 H 1.090109 2.189389 7.318994 5.339640 4.694351 32 H 1.092273 2.147546 8.151395 5.293884 5.344247 33 H 2.169802 1.094868 5.514222 3.191736 4.207673 34 H 2.195437 3.090700 6.181521 4.748582 2.575745 35 H 2.204732 3.360825 7.553524 5.282190 3.836321 36 H 6.449400 5.316867 2.476496 2.435705 4.931421 37 H 6.303718 6.116841 2.477604 4.930157 2.455681 38 H 2.179975 1.090986 7.148364 4.088564 5.696572 39 O 5.840388 6.071710 7.667731 5.387283 4.661851 40 H 6.792452 7.005139 8.259457 6.108644 5.425733 41 O 6.172040 6.880457 7.932711 6.837721 4.097636 42 H 5.795970 6.685374 8.412891 7.123042 4.345520 31 32 33 34 35 31 H 0.000000 32 H 1.757026 0.000000 33 H 2.454788 3.046678 0.000000 34 H 2.381264 3.012061 3.104536 0.000000 35 H 2.804564 2.362626 3.893945 1.742388 0.000000 36 H 6.880623 7.302161 4.602216 6.178912 7.176677 37 H 6.378368 7.334347 5.340259 4.716997 6.197919 38 H 2.624247 2.412099 1.760915 4.077123 4.195324 39 O 6.724062 5.999834 6.458950 4.963444 4.257235 40 H 7.678372 6.917521 7.390022 5.890632 5.166066 41 O 6.714442 6.476690 7.088964 4.535142 4.163180 42 H 6.285448 6.004512 6.977164 4.246210 3.667222 36 37 38 39 40 36 H 0.000000 37 H 4.279627 0.000000 38 H 5.863365 7.066004 0.000000 39 O 7.132109 6.636256 6.958593 0.000000 40 H 7.749058 7.261469 7.872801 0.959825 0.000000 41 O 8.192440 6.129654 7.889938 2.725553 3.029511 42 H 8.620118 6.545120 7.653084 3.141851 3.549151 41 42 41 O 0.000000 42 H 0.959651 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3827513 0.2158510 0.1606433 Leave Link 202 at Mon Mar 5 17:02:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.7231039899 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032871655 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.7198168243 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3467 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20568 GePol: Number of points with low weight = 189 GePol: Fraction of low-weight points (<1% of avg) = 5.45% GePol: Cavity surface area = 391.207 Ang**2 GePol: Cavity volume = 490.877 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152815797 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.7045352447 Hartrees. Leave Link 301 at Mon Mar 5 17:02:47 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44922 LenP2D= 97108. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.82D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 17:02:50 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 17:02:50 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000024 0.000033 Rot= 1.000000 -0.000003 0.000004 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46539193332 Leave Link 401 at Mon Mar 5 17:02:58 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3368. Iteration 1 A*A^-1 deviation from orthogonality is 9.48D-15 for 3368 2778. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-13 for 2071 1984. E= -1479.00691741889 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00691741889 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.41D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00696371754 Delta-E= -0.000046298651 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00696371754 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-07 BMatP= 3.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.22D-04 DE=-4.63D-05 OVMax= 4.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00696670925 Delta-E= -0.000002991706 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00696670925 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 9.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.132D+00 0.897D+00 Coeff: -0.289D-01 0.132D+00 0.897D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=4.51D-05 DE=-2.99D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.99D-07 CP: 1.00D+00 1.13D+00 9.64D-01 E= -1479.00696683519 Delta-E= -0.000000125937 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00696683519 IErMin= 4 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.111D+00 0.520D+00 0.589D+00 Coeff: 0.200D-02-0.111D+00 0.520D+00 0.589D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=2.81D-05 DE=-1.26D-07 OVMax= 8.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.48D-01 E= -1479.00696693612 Delta-E= -0.000000100931 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00696693612 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 9.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.561D-01 0.126D+00 0.224D+00 0.703D+00 Coeff: 0.318D-02-0.561D-01 0.126D+00 0.224D+00 0.703D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.93D-06 DE=-1.01D-07 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.90D-01 8.18D-01 E= -1479.00696693969 Delta-E= -0.000000003571 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00696693969 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 3.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.130D-01 0.367D-02 0.380D-01 0.287D+00 0.683D+00 Coeff: 0.113D-02-0.130D-01 0.367D-02 0.380D-01 0.287D+00 0.683D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.82D-06 DE=-3.57D-09 OVMax= 4.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.93D-01 8.60D-01 CP: 9.24D-01 E= -1479.00696694006 Delta-E= -0.000000000376 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00696694006 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.307D-02-0.159D-01-0.163D-01 0.124D-01 0.239D+00 Coeff-Com: 0.778D+00 Coeff: -0.161D-04 0.307D-02-0.159D-01-0.163D-01 0.124D-01 0.239D+00 Coeff: 0.778D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.42D-07 DE=-3.76D-10 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.25D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.75D-01 CP: 1.00D+00 9.14D-01 E= -1479.00696694007 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00696694007 IErMin= 8 ErrMin= 8.30D-08 ErrMax= 8.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-04 0.253D-02-0.863D-02-0.112D-01-0.123D-01 0.773D-01 Coeff-Com: 0.394D+00 0.558D+00 Coeff: -0.857D-04 0.253D-02-0.863D-02-0.112D-01-0.123D-01 0.773D-01 Coeff: 0.394D+00 0.558D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.37D-07 DE=-3.64D-12 OVMax= 7.72D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00696694 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736371482D+03 PE=-7.592985030525D+03 EE= 2.583537156858D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 17:19:08 2018, MaxMem= 3087007744 cpu: 11576.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 17:19:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47120288D+02 Leave Link 801 at Mon Mar 5 17:19:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 17:19:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 17:19:09 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 17:19:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 17:19:10 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44922 LenP2D= 97108. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 17:19:32 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 17:19:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 17:24:20 2018, MaxMem= 3087007744 cpu: 3448.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.95000467D-01-1.66978980D-01 1.63254003D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039918 -0.000095924 -0.000138770 2 6 -0.000059083 0.000041815 -0.000045457 3 6 -0.000351842 0.000371673 -0.000033761 4 6 0.000150227 -0.000224951 -0.000107217 5 6 -0.000400789 0.000418497 -0.000003495 6 6 0.000118651 -0.000180840 -0.000086485 7 6 -0.000161236 0.000135701 -0.000064101 8 8 0.000008504 -0.000017654 -0.000094277 9 14 0.000062872 0.000044246 0.000021998 10 1 0.000005608 -0.000006012 -0.000010263 11 6 -0.000003624 -0.000034062 -0.000052321 12 6 0.000059908 -0.000102852 0.000092568 13 6 0.000074723 -0.000026047 0.000044986 14 6 0.000046149 0.000014885 0.000022375 15 6 0.000124639 -0.000091952 0.000080295 16 6 0.000064756 -0.000003670 0.000037079 17 6 0.000141767 -0.000109127 0.000093880 18 6 0.000111168 -0.000065727 0.000069520 19 1 0.000001439 0.000006169 0.000000106 20 1 0.000011734 -0.000010820 0.000008381 21 1 0.000004034 0.000002787 0.000001486 22 1 0.000014099 -0.000013891 0.000009393 23 1 0.000010207 -0.000006496 0.000006530 24 1 0.000016610 -0.000005238 0.000014061 25 1 0.000002998 -0.000022171 0.000017090 26 6 -0.000007149 -0.000059166 -0.000027455 27 6 -0.000029153 -0.000146667 0.000079360 28 1 -0.000016191 0.000013574 -0.000004207 29 1 -0.000062660 0.000041480 0.000005140 30 1 0.000035744 -0.000032915 -0.000008277 31 1 -0.000004272 -0.000004802 -0.000008523 32 1 0.000003497 0.000000768 0.000000810 33 1 -0.000011405 -0.000014993 0.000003632 34 1 -0.000001966 -0.000002224 -0.000005125 35 1 0.000000437 -0.000001650 -0.000004824 36 1 -0.000063860 0.000049116 -0.000003317 37 1 0.000029097 -0.000029291 -0.000011085 38 1 -0.000001479 -0.000015646 0.000013991 39 8 0.000047951 0.000064930 0.000072470 40 1 0.000005393 0.000004917 0.000009197 41 8 -0.000013969 0.000104922 0.000006291 42 1 -0.000003449 0.000009308 -0.000001678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418497 RMS 0.000091378 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 17:24:21 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt278 Step number 1 out of a maximum of 300 Point Number: 278 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447511 -0.301476 -1.272802 2 6 1.545108 -0.382806 0.559801 3 6 2.502635 0.329772 1.280218 4 6 0.661558 -1.202627 1.264471 5 6 2.579348 0.223166 2.662539 6 6 0.748937 -1.322820 2.643026 7 6 1.708576 -0.609863 3.347549 8 8 -0.331788 -0.528657 -1.237226 9 14 -1.649764 0.383637 -1.311151 10 1 1.162163 0.957707 -1.823661 11 6 1.519647 -1.957854 -2.099548 12 6 3.293962 -0.092281 -1.640881 13 6 -2.301075 0.941542 0.338591 14 6 -3.467978 0.411376 0.893192 15 6 -1.603999 1.907663 1.070786 16 6 -3.925073 0.832420 2.135563 17 6 -2.054583 2.331506 2.312617 18 6 -3.218729 1.793109 2.845901 19 1 -4.026131 -0.334817 0.340160 20 1 -0.693759 2.337414 0.664005 21 1 -4.833782 0.412783 2.549213 22 1 -1.500081 3.079990 2.864807 23 1 -3.574269 2.123278 3.814096 24 1 3.327106 0.262838 -2.678924 25 1 3.813216 0.655641 -1.045424 26 6 2.960773 -2.357373 -2.413495 27 6 3.896294 -1.482808 -1.568784 28 1 1.771823 -0.697548 4.424659 29 1 3.193669 0.989369 0.776993 30 1 -0.108270 -1.739093 0.728139 31 1 3.122856 -3.420211 -2.233381 32 1 3.171416 -2.172135 -3.469135 33 1 3.905283 -1.833451 -0.531622 34 1 1.034670 -2.637947 -1.397940 35 1 0.875091 -1.916222 -2.975776 36 1 3.324178 0.794719 3.201397 37 1 0.056109 -1.968212 3.167576 38 1 4.921812 -1.532622 -1.937678 39 8 -1.233399 1.701844 -2.209017 40 1 -1.892462 2.393513 -2.301186 41 8 -2.893149 -0.448596 -1.986578 42 1 -2.676766 -1.043971 -2.707436 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.88425 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. Point Number279 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 17:24:22 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447748 -0.302053 -1.273624 2 6 0 1.544057 -0.382228 0.558944 3 6 0 2.497251 0.335507 1.279912 4 6 0 0.663797 -1.206103 1.262931 5 6 0 2.573223 0.229631 2.662342 6 6 0 0.750623 -1.325643 2.641570 7 6 0 1.706149 -0.607772 3.346726 8 8 0 -0.331681 -0.528866 -1.238309 9 14 0 -1.649349 0.383925 -1.311003 10 1 0 1.163147 0.956738 -1.825686 11 6 0 1.519589 -1.958370 -2.100361 12 6 0 3.294874 -0.093924 -1.639418 13 6 0 -2.299930 0.941127 0.339265 14 6 0 -3.467280 0.411605 0.893539 15 6 0 -1.602074 1.906250 1.072033 16 6 0 -3.924093 0.832349 2.136114 17 6 0 -2.052397 2.329818 2.314055 18 6 0 -3.217021 1.792103 2.846985 19 1 0 -4.026006 -0.333837 0.340078 20 1 0 -0.691447 2.335471 0.665556 21 1 0 -4.833156 0.413214 2.549496 22 1 0 -1.497321 3.077563 2.866671 23 1 0 -3.572357 2.122067 3.815325 24 1 0 3.330186 0.262269 -2.677005 25 1 0 3.813993 0.652522 -1.042006 26 6 0 2.960640 -2.358276 -2.413937 27 6 0 3.895852 -1.485080 -1.567573 28 1 0 1.768944 -0.694955 4.423901 29 1 0 3.185071 0.998758 0.776995 30 1 0 -0.103178 -1.746124 0.726013 31 1 0 3.122074 -3.421401 -2.234924 32 1 0 3.172046 -2.171928 -3.469236 33 1 0 3.903195 -1.836418 -0.530620 34 1 0 1.034322 -2.638390 -1.398871 35 1 0 0.875145 -1.916528 -2.976658 36 1 0 3.314571 0.805148 3.201780 37 1 0 0.060554 -1.974319 3.165713 38 1 0 4.921816 -1.535510 -1.935144 39 8 0 -1.232833 1.702580 -2.208180 40 1 0 -1.891623 2.394620 -2.299512 41 8 0 -2.893319 -0.447388 -1.986507 42 1 0 -2.677394 -1.042333 -2.707858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836848 0.000000 3 C 2.833458 1.394101 0.000000 4 C 2.804638 1.396146 2.395496 0.000000 5 C 4.128100 2.420296 1.388558 2.768680 0.000000 6 C 4.106393 2.420103 2.768437 1.386534 2.396076 7 C 4.637657 2.801583 2.405688 2.405556 1.386161 8 O 1.794174 2.601925 3.884770 2.775937 4.922282 9 Si 3.172378 3.779092 4.889732 3.808408 5.800121 10 H 1.403683 2.761229 3.436641 3.803522 4.760188 11 C 1.852577 3.091396 4.200469 3.551059 5.346104 12 C 1.894465 2.825116 3.056649 4.072240 4.373855 13 C 4.265208 4.071334 4.925905 3.774577 5.445231 14 C 5.418802 5.084842 5.977517 4.451879 6.296782 15 C 4.436229 3.924096 4.394873 3.854524 4.772132 16 C 6.462960 5.819220 6.497199 5.095730 6.546396 17 C 5.661202 4.834262 5.074054 4.580972 5.091999 18 C 6.566961 5.712329 6.101663 5.153563 6.000195 19 H 5.706753 5.574572 6.624515 4.858679 7.018564 20 H 3.910640 3.520615 3.813802 3.838787 4.368041 21 H 7.387666 6.727843 7.439943 5.873153 7.409514 22 H 6.102235 5.152255 5.098360 5.058873 4.972102 23 H 7.548193 6.561493 6.816176 5.961244 6.532904 24 H 2.414852 3.751933 4.044297 4.978839 5.392836 25 H 2.562026 2.964180 2.688050 4.323304 3.929445 26 C 2.795927 3.840507 4.595184 4.485794 5.711038 27 C 2.734807 3.356978 3.657704 4.305318 4.752027 28 H 5.720081 3.884104 3.387765 3.387382 2.145884 29 H 2.985873 2.155828 1.079779 3.384429 2.126134 30 H 2.913633 2.145112 3.376717 1.080811 3.849168 31 H 3.668487 4.419549 5.182551 4.815149 6.133064 32 H 3.360111 4.698895 5.412669 5.442200 6.612285 33 H 2.989239 2.977810 3.157842 3.756038 4.028944 34 H 2.375938 3.030370 4.261468 3.045312 5.204538 35 H 2.415518 3.911777 5.081464 4.303891 6.267996 36 H 4.973948 3.395462 2.140596 3.851087 1.082502 37 H 4.942519 3.395700 3.850849 2.138841 3.379983 38 H 3.745420 4.354285 4.440249 5.335440 5.456050 39 O 3.475265 4.440104 5.286701 4.909812 6.354339 40 H 4.413150 5.261706 6.026146 5.673303 7.017265 41 O 4.401612 5.116041 6.351430 4.877250 7.207859 42 H 4.429655 5.378511 6.676654 5.192065 7.617474 6 7 8 9 10 6 C 0.000000 7 C 1.387665 0.000000 8 O 4.106056 5.018119 0.000000 9 Si 4.930043 5.825571 1.604594 0.000000 10 H 5.033470 5.431058 2.187817 2.916016 0.000000 11 C 4.845366 5.615129 2.492753 4.018906 2.949636 12 C 5.130030 5.258300 3.674502 4.978107 2.383873 13 C 4.443504 5.243337 2.919524 1.859331 4.084135 14 C 4.885115 5.815636 3.906564 2.857559 5.397426 15 C 4.294620 4.736969 3.589062 2.828174 4.116405 16 C 5.173527 5.936258 5.113223 4.154294 6.449135 17 C 4.618071 4.880831 4.873626 4.134005 5.418720 18 C 5.050221 5.499704 5.513774 4.661483 6.458913 19 H 5.394139 6.478625 4.022111 2.981568 5.769179 20 H 4.403175 4.647560 3.458115 2.938179 3.398045 21 H 5.848990 6.666371 5.958041 5.004092 7.442666 22 H 4.948953 4.906563 5.587119 4.973103 5.796050 23 H 5.652659 5.961059 6.562670 5.744418 7.456808 24 H 6.120691 6.299190 4.013106 5.164934 2.429628 25 H 5.183253 5.029147 4.315186 5.476552 2.780951 26 C 5.613258 6.150061 3.945658 5.476142 3.816587 27 C 5.256879 5.451129 4.346815 5.857326 3.673796 28 H 2.147428 1.082521 6.041592 6.762976 6.492490 29 H 3.847858 3.372189 4.331585 5.301827 3.296042 30 H 2.138957 3.381958 2.322174 3.328242 3.926857 31 H 5.813448 6.409069 4.613938 6.172570 4.813831 32 H 6.627326 7.145122 4.466855 5.868237 4.065155 33 H 4.501377 4.622812 4.488284 6.030727 4.121502 34 H 4.257812 5.205329 2.518300 4.042796 3.622667 35 H 5.650587 6.510652 2.530591 3.799942 3.108591 36 H 3.380523 2.145780 5.898232 6.721841 5.470560 37 H 1.082452 2.146672 4.651730 5.340981 5.892442 38 H 6.195903 6.252948 5.394270 6.874155 4.511194 39 O 6.051802 6.695694 2.594625 1.648412 2.538366 40 H 6.725779 7.337460 3.479416 2.253605 3.409345 41 O 5.955564 7.044445 2.669912 1.641599 4.295620 42 H 6.359870 7.487474 2.815243 2.245505 4.418627 11 12 13 14 15 11 C 0.000000 12 C 2.615390 0.000000 13 C 5.380296 6.023981 0.000000 14 C 6.280851 7.238658 1.396539 0.000000 15 C 5.894417 5.944137 1.398361 2.396835 0.000000 16 C 7.441069 8.199153 2.424542 1.389134 2.770795 17 C 7.115808 7.077979 2.426836 2.774761 1.387379 18 C 7.808826 8.129557 2.802477 2.405068 2.402403 19 H 6.272837 7.587572 2.145897 1.083596 3.380710 20 H 5.565613 5.206306 2.153573 3.385039 1.085677 21 H 8.222102 9.158006 3.403094 2.146582 3.853822 22 H 7.689849 7.302623 3.405337 3.857631 2.145617 23 H 8.807566 9.045645 3.885445 3.387263 3.384412 24 H 2.922673 1.097591 6.423157 7.679625 6.409770 25 H 3.633340 1.087919 6.274652 7.537992 5.947670 26 C 1.528032 2.416378 6.792627 7.741434 7.152379 27 C 2.480825 1.517119 6.921722 7.991884 6.978240 28 H 6.650142 6.281206 5.993059 6.411394 5.418953 29 H 4.449451 2.654254 5.502741 6.679229 4.881326 30 H 3.266009 4.457778 3.492365 4.000131 3.963111 31 H 2.174057 3.384758 7.419988 8.240073 7.850949 32 H 2.156395 2.771537 7.357874 8.353987 7.748992 33 H 2.856665 2.153084 6.852023 7.836182 6.847193 34 H 1.090871 3.412077 5.191464 5.901020 5.806006 35 H 1.088556 3.311372 5.407646 6.265404 6.094435 36 H 6.242731 4.924015 6.303579 7.174702 5.470068 37 H 5.464483 6.089828 4.696863 4.827113 4.712393 38 H 3.432383 2.193755 7.966196 9.064747 7.965549 39 O 4.581486 4.904187 2.864957 4.034852 3.307207 40 H 5.533945 5.790365 3.040147 4.075612 3.419014 41 O 4.665811 6.207990 2.772959 3.059733 4.069594 42 H 4.338530 6.140768 3.655345 3.963321 4.913047 16 17 18 19 20 16 C 0.000000 17 C 2.403606 0.000000 18 C 1.387954 1.389064 0.000000 19 H 2.143856 3.858339 3.385064 0.000000 20 H 3.856413 2.137702 3.381184 4.283740 0.000000 21 H 1.083030 3.385472 2.145163 2.468017 4.939439 22 H 3.385842 1.082874 2.147129 4.941212 2.458666 23 H 2.146356 2.146450 1.082969 4.279557 4.273901 24 H 8.724430 7.626116 8.701769 7.973187 5.625337 25 H 8.367244 6.963549 8.115298 8.021762 5.103634 26 C 8.847745 8.334427 9.114079 7.777929 6.697184 27 C 8.957640 8.062392 8.990062 8.229237 6.373915 28 H 6.322760 5.310683 5.790680 7.098554 5.418686 29 H 7.239827 5.618304 6.775030 7.346178 4.102025 30 H 4.820404 4.789012 5.168519 4.187133 4.124212 31 H 9.319271 8.974680 9.653525 8.201142 7.489813 32 H 9.528946 9.000388 9.819795 8.348737 7.234620 33 H 8.689086 7.805048 8.675936 8.117148 6.320303 34 H 7.009138 6.927969 7.465285 5.825961 5.655036 35 H 7.531895 7.388748 8.025869 6.125923 5.813727 36 H 7.316737 5.649515 6.615259 7.960572 4.982218 37 H 4.981452 4.869854 5.003001 5.232148 5.038907 38 H 10.021577 9.035270 10.009118 9.310434 7.297729 39 O 5.183924 4.638505 5.431363 4.294465 2.991991 40 H 5.123124 4.616822 5.348470 4.355170 3.199304 41 O 4.438043 5.187953 5.336923 2.590149 4.430123 42 H 5.341605 6.081253 6.259513 3.407438 5.170442 21 22 23 24 25 21 H 0.000000 22 H 4.281022 0.000000 23 H 2.472269 2.473599 0.000000 24 H 9.694290 7.871661 9.656826 0.000000 25 H 9.366395 7.026282 8.961663 1.749167 0.000000 26 C 9.646765 8.792416 10.077560 2.659516 3.416915 27 C 9.836126 8.340656 9.887429 2.145704 2.202785 28 H 6.951917 5.227365 6.069223 7.333255 5.989496 29 H 8.232653 5.532898 7.493737 3.534627 1.955554 30 H 5.510038 5.458388 6.044994 5.234707 4.921750 31 H 10.043935 9.465812 10.590134 3.715935 4.301006 32 H 10.343663 9.460648 10.816200 2.564752 3.779029 33 H 9.532670 8.053221 9.510032 3.056108 2.542498 34 H 7.702544 7.568103 8.430378 3.913879 4.322503 35 H 8.279540 8.044502 9.067610 3.296085 4.356572 36 H 8.183186 5.332023 7.038499 5.903819 4.275797 37 H 5.479820 5.295083 5.513656 7.059050 6.220411 38 H 10.911874 9.248956 10.890213 2.513096 2.610067 39 O 6.104119 5.264470 6.475489 4.807852 5.285172 40 H 6.007617 5.226024 6.347471 5.653027 6.096743 41 O 5.007887 6.158525 6.381571 6.301779 6.862210 42 H 5.865637 7.031464 7.305224 6.147679 6.912720 26 27 28 29 30 26 C 0.000000 27 C 1.534088 0.000000 28 H 7.137423 6.406700 0.000000 29 H 4.637035 3.488791 4.263098 0.000000 30 H 4.429559 4.617459 4.275999 4.283637 0.000000 31 H 1.090111 2.189390 7.321504 5.349152 4.687851 32 H 1.092280 2.147551 8.151795 5.299424 5.339337 33 H 2.169707 1.094881 5.514095 3.203714 4.199798 34 H 2.195341 3.089813 6.182337 4.752785 2.570054 35 H 2.204786 3.361002 7.553766 5.284369 3.833526 36 H 6.455138 5.322572 2.476460 2.435947 4.931472 37 H 6.300033 6.111700 2.477581 4.930291 2.455813 38 H 2.180000 1.090987 7.147349 4.098109 5.690051 39 O 5.841071 6.072476 7.664421 5.378151 4.666816 40 H 6.793200 7.005902 8.255271 6.098044 5.431214 41 O 6.172764 6.880782 7.930405 6.831918 4.102361 42 H 5.797027 6.686093 8.411455 7.118900 4.348951 31 32 33 34 35 31 H 0.000000 32 H 1.757045 0.000000 33 H 2.454989 3.046737 0.000000 34 H 2.381344 3.012286 3.102814 0.000000 35 H 2.804193 2.362968 3.893405 1.742364 0.000000 36 H 6.889015 7.306556 4.610333 6.182515 7.178538 37 H 6.374467 7.330961 5.333647 4.714302 6.196420 38 H 2.624028 2.412501 1.760915 4.076340 4.195887 39 O 6.724665 6.000420 6.458909 4.963768 4.258177 40 H 7.679025 6.918262 7.389896 5.890967 5.167158 41 O 6.715014 6.477745 7.088132 4.535655 4.164144 42 H 6.286291 6.005966 6.976753 4.247078 3.668379 36 37 38 39 40 36 H 0.000000 37 H 4.279646 0.000000 38 H 5.869405 7.059970 0.000000 39 O 7.124039 6.638612 6.959848 0.000000 40 H 7.739191 7.264111 7.874111 0.959825 0.000000 41 O 8.186884 6.132068 7.890690 2.725567 3.029584 42 H 8.616301 6.547044 7.654299 3.141812 3.549201 41 42 41 O 0.000000 42 H 0.959651 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3828277 0.2159170 0.1607134 Leave Link 202 at Mon Mar 5 17:24:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.8611362535 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032879555 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.8578482980 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20564 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 391.241 Ang**2 GePol: Cavity volume = 490.917 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152804271 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.8425678709 Hartrees. Leave Link 301 at Mon Mar 5 17:24:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44925 LenP2D= 97118. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.83D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 17:24:26 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 17:24:26 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000024 0.000032 Rot= 1.000000 -0.000001 0.000004 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46544759991 Leave Link 401 at Mon Mar 5 17:24:35 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 1993 982. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-12 for 2079 1993. E= -1479.00695352024 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00695352024 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.25D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00699974238 Delta-E= -0.000046222148 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00699974238 IErMin= 2 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.22D-04 DE=-4.62D-05 OVMax= 4.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00700272588 Delta-E= -0.000002983493 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00700272588 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01 0.137D+00 0.893D+00 Coeff: -0.294D-01 0.137D+00 0.893D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=4.50D-05 DE=-2.98D-06 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.13D+00 9.62D-01 E= -1479.00700285241 Delta-E= -0.000000126532 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00700285241 IErMin= 4 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.111D+00 0.518D+00 0.591D+00 Coeff: 0.200D-02-0.111D+00 0.518D+00 0.591D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=2.86D-05 DE=-1.27D-07 OVMax= 8.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.48D-01 E= -1479.00700295428 Delta-E= -0.000000101870 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00700295428 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.561D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.318D-02-0.561D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.93D-06 DE=-1.02D-07 OVMax= 1.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.90D-01 8.20D-01 E= -1479.00700295783 Delta-E= -0.000000003547 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00700295783 IErMin= 6 ErrMin= 5.67D-07 ErrMax= 5.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.130D-01 0.368D-02 0.378D-01 0.288D+00 0.682D+00 Coeff: 0.113D-02-0.130D-01 0.368D-02 0.378D-01 0.288D+00 0.682D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.82D-06 DE=-3.55D-09 OVMax= 4.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.62D-01 CP: 9.24D-01 E= -1479.00700295809 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00700295809 IErMin= 7 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 3.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.306D-02-0.158D-01-0.163D-01 0.125D-01 0.237D+00 Coeff-Com: 0.779D+00 Coeff: -0.156D-04 0.306D-02-0.158D-01-0.163D-01 0.125D-01 0.237D+00 Coeff: 0.779D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.34D-07 DE=-2.62D-10 OVMax= 2.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.77D-01 CP: 1.00D+00 9.16D-01 E= -1479.00700295806 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00700295809 IErMin= 8 ErrMin= 8.54D-08 ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-04 0.253D-02-0.862D-02-0.112D-01-0.124D-01 0.770D-01 Coeff-Com: 0.396D+00 0.556D+00 Coeff: -0.860D-04 0.253D-02-0.862D-02-0.112D-01-0.124D-01 0.770D-01 Coeff: 0.396D+00 0.556D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.36D-07 DE= 2.32D-11 OVMax= 7.81D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00700296 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736456160D+03 PE=-7.593262404789D+03 EE= 2.583676377800D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 17:40:46 2018, MaxMem= 3087007744 cpu: 11597.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 17:40:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47526895D+02 Leave Link 801 at Mon Mar 5 17:40:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 17:40:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 17:40:47 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 17:40:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 17:40:47 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44925 LenP2D= 97118. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 17:41:09 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 17:41:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 17:45:58 2018, MaxMem= 3087007744 cpu: 3450.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.95309824D-01-1.67310202D-01 1.63306058D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041639 -0.000098268 -0.000138995 2 6 -0.000062348 0.000042668 -0.000045805 3 6 -0.000359075 0.000374983 -0.000033716 4 6 0.000151556 -0.000225036 -0.000107138 5 6 -0.000406133 0.000423795 -0.000004402 6 6 0.000120297 -0.000179550 -0.000085265 7 6 -0.000161653 0.000138385 -0.000064457 8 8 0.000008713 -0.000019000 -0.000095118 9 14 0.000063816 0.000043067 0.000022055 10 1 0.000005758 -0.000006209 -0.000010464 11 6 -0.000003665 -0.000034503 -0.000053222 12 6 0.000062025 -0.000104807 0.000096592 13 6 0.000075312 -0.000026583 0.000045251 14 6 0.000046032 0.000015630 0.000022086 15 6 0.000126225 -0.000093821 0.000081558 16 6 0.000064890 -0.000002944 0.000036894 17 6 0.000144080 -0.000111554 0.000095124 18 6 0.000112426 -0.000066756 0.000070208 19 1 0.000001342 0.000006313 0.000000032 20 1 0.000012009 -0.000011109 0.000008434 21 1 0.000003971 0.000002936 0.000001422 22 1 0.000014368 -0.000014210 0.000009533 23 1 0.000010327 -0.000006609 0.000006565 24 1 0.000017130 -0.000005317 0.000014894 25 1 0.000001427 -0.000021762 0.000017926 26 6 -0.000007640 -0.000060004 -0.000030049 27 6 -0.000029462 -0.000150934 0.000078944 28 1 -0.000016031 0.000013858 -0.000004199 29 1 -0.000060383 0.000042874 0.000002913 30 1 0.000036640 -0.000032678 -0.000008065 31 1 -0.000004422 -0.000004671 -0.000009052 32 1 0.000003445 0.000000903 0.000000769 33 1 -0.000011785 -0.000015067 0.000003379 34 1 -0.000001913 -0.000002212 -0.000005136 35 1 0.000000334 -0.000001618 -0.000004840 36 1 -0.000065250 0.000049119 -0.000003960 37 1 0.000030681 -0.000027749 -0.000011754 38 1 -0.000001590 -0.000016051 0.000013973 39 8 0.000049282 0.000064454 0.000073214 40 1 0.000005507 0.000004945 0.000009311 41 8 -0.000014359 0.000105726 0.000006241 42 1 -0.000003521 0.000009368 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423795 RMS 0.000092478 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 17:45:58 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 300 Point Number: 279 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447748 -0.302053 -1.273624 2 6 1.544057 -0.382228 0.558944 3 6 2.497251 0.335507 1.279912 4 6 0.663797 -1.206103 1.262931 5 6 2.573223 0.229631 2.662342 6 6 0.750623 -1.325643 2.641570 7 6 1.706149 -0.607772 3.346726 8 8 -0.331681 -0.528866 -1.238309 9 14 -1.649349 0.383925 -1.311003 10 1 1.163147 0.956738 -1.825686 11 6 1.519589 -1.958370 -2.100361 12 6 3.294874 -0.093924 -1.639418 13 6 -2.299930 0.941127 0.339265 14 6 -3.467280 0.411605 0.893539 15 6 -1.602074 1.906250 1.072033 16 6 -3.924093 0.832349 2.136114 17 6 -2.052397 2.329818 2.314055 18 6 -3.217021 1.792103 2.846985 19 1 -4.026006 -0.333837 0.340078 20 1 -0.691447 2.335471 0.665556 21 1 -4.833156 0.413214 2.549496 22 1 -1.497321 3.077563 2.866671 23 1 -3.572357 2.122067 3.815325 24 1 3.330186 0.262269 -2.677005 25 1 3.813993 0.652522 -1.042006 26 6 2.960640 -2.358276 -2.413937 27 6 3.895852 -1.485080 -1.567573 28 1 1.768944 -0.694955 4.423901 29 1 3.185071 0.998758 0.776995 30 1 -0.103178 -1.746124 0.726013 31 1 3.122074 -3.421401 -2.234924 32 1 3.172046 -2.171928 -3.469236 33 1 3.903195 -1.836418 -0.530620 34 1 1.034322 -2.638390 -1.398871 35 1 0.875145 -1.916528 -2.976658 36 1 3.314571 0.805148 3.201780 37 1 0.060554 -1.974319 3.165713 38 1 4.921816 -1.535510 -1.935144 39 8 -1.232833 1.702580 -2.208180 40 1 -1.891623 2.394620 -2.299512 41 8 -2.893319 -0.447388 -1.986507 42 1 -2.677394 -1.042333 -2.707858 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 30.99576 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. Point Number280 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 17:45:59 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.447989 -0.302639 -1.274440 2 6 0 1.542995 -0.381639 0.558091 3 6 0 2.491844 0.341233 1.279585 4 6 0 0.666042 -1.209534 1.261415 5 6 0 2.567089 0.236094 2.662121 6 6 0 0.752325 -1.328405 2.640141 7 6 0 1.703741 -0.605655 3.345904 8 8 0 -0.331575 -0.529086 -1.239387 9 14 0 -1.648933 0.384204 -1.310856 10 1 0 1.164139 0.955754 -1.827716 11 6 0 1.519530 -1.958889 -2.101179 12 6 0 3.295796 -0.095582 -1.637919 13 6 0 -2.298789 0.940710 0.339935 14 6 0 -3.466593 0.411844 0.893877 15 6 0 -1.600146 1.904825 1.073281 16 6 0 -3.923123 0.832287 2.136655 17 6 0 -2.050205 2.328114 2.315497 18 6 0 -3.215314 1.791093 2.848066 19 1 0 -4.025898 -0.332841 0.339984 20 1 0 -0.689126 2.333507 0.667112 21 1 0 -4.832546 0.413666 2.549766 22 1 0 -1.494545 3.075108 2.868543 23 1 0 -3.570442 2.120849 3.816554 24 1 0 3.333305 0.261726 -2.675028 25 1 0 3.814763 0.649352 -1.038502 26 6 0 2.960500 -2.359173 -2.414411 27 6 0 3.895407 -1.487375 -1.566373 28 1 0 1.766098 -0.692331 4.423144 29 1 0 3.176414 1.008118 0.776950 30 1 0 -0.098075 -1.753087 0.723924 31 1 0 3.121286 -3.422589 -2.236534 32 1 0 3.172662 -2.171682 -3.469363 33 1 0 3.901097 -1.839434 -0.529640 34 1 0 1.033984 -2.638840 -1.399803 35 1 0 0.875182 -1.916832 -2.977534 36 1 0 3.304940 0.815559 3.202121 37 1 0 0.065019 -1.980319 3.163896 38 1 0 4.921815 -1.538419 -1.932621 39 8 0 -1.232258 1.703304 -2.207344 40 1 0 -1.890769 2.395718 -2.297836 41 8 0 -2.893490 -0.446186 -1.986437 42 1 0 -2.678024 -1.040703 -2.708277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836692 0.000000 3 C 2.833240 1.394063 0.000000 4 C 2.804364 1.396109 2.395571 0.000000 5 C 4.127848 2.420187 1.388568 2.768718 0.000000 6 C 4.106103 2.420011 2.768524 1.386528 2.396145 7 C 4.637327 2.801414 2.405696 2.405532 1.386171 8 O 1.794256 2.601285 3.882573 2.777095 4.920317 9 Si 3.172382 3.777286 4.884493 3.809947 5.794940 10 H 1.403651 2.761200 3.434495 3.805167 4.758657 11 C 1.852507 3.091923 4.203038 3.549227 5.348305 12 C 1.894566 2.824288 3.057610 4.069721 4.373942 13 C 4.265029 4.068846 4.918585 3.776626 5.437444 14 C 5.418967 5.083142 5.971325 4.454506 6.289904 15 C 4.435743 3.920800 4.385403 3.856195 4.761819 16 C 6.463162 5.817553 6.490570 5.098580 6.538685 17 C 5.660907 4.831389 5.064683 4.583017 5.080954 18 C 6.566975 5.710188 6.093757 5.156176 5.990724 19 H 5.707076 5.573376 6.619530 4.861268 7.013093 20 H 3.909750 3.516570 3.803005 3.839637 4.356850 21 H 7.388014 6.726574 7.434062 5.876146 7.402617 22 H 6.101802 5.149168 5.088237 5.060549 4.959786 23 H 7.548256 6.559517 6.808418 5.963891 6.523366 24 H 2.415486 3.751292 4.043927 4.977397 5.391930 25 H 2.561947 2.961922 2.686742 4.319666 3.927097 26 C 2.795811 3.841319 4.599722 4.483068 5.715012 27 C 2.734717 3.357059 3.662414 4.301439 4.755517 28 H 5.719747 3.883933 3.387760 3.387352 2.145870 29 H 2.985588 2.155779 1.079822 3.384473 2.126304 30 H 2.913344 2.145106 3.376775 1.080842 3.849227 31 H 3.668738 4.421347 5.188993 4.812637 6.139212 32 H 3.359391 4.698985 5.415789 5.439589 6.615074 33 H 2.989014 2.978082 3.164585 3.751031 4.034196 34 H 2.375911 3.031072 4.264424 3.043087 5.207196 35 H 2.415421 3.911961 5.082865 4.302638 6.269238 36 H 4.973754 3.395383 2.140620 3.851120 1.082499 37 H 4.942271 3.395646 3.850936 2.138872 3.380032 38 H 3.745373 4.354103 4.444786 5.331194 5.459423 39 O 3.475319 4.438091 5.280422 4.911258 6.348184 40 H 4.413137 5.259351 6.018816 5.674803 7.009825 41 O 4.401816 5.114801 6.347342 4.878679 7.203647 42 H 4.429968 5.377781 6.673854 5.193239 7.614631 6 7 8 9 10 6 C 0.000000 7 C 1.387682 0.000000 8 O 4.106639 5.017296 0.000000 9 Si 4.930461 5.822856 1.604569 0.000000 10 H 5.034750 5.430976 2.188159 2.916709 0.000000 11 C 4.844196 5.615682 2.492712 4.019187 2.948936 12 C 5.127464 5.256739 3.674857 4.978706 2.384384 13 C 4.443999 5.239021 2.919673 1.859334 4.085439 14 C 4.886427 5.812064 3.906982 2.857534 5.398758 15 C 4.294525 4.731066 3.589099 2.828211 4.117984 16 C 5.175123 5.932247 5.113728 4.154281 6.450714 17 C 4.618408 4.874509 4.873857 4.134035 5.420479 18 C 5.051401 5.494482 5.514205 4.661493 6.460677 19 H 5.395672 6.476012 4.022555 2.981507 5.770258 20 H 4.402297 4.641164 3.457892 2.938259 3.399553 21 H 5.850962 6.663024 5.958624 5.004064 7.444222 22 H 4.948890 4.899481 5.587290 4.973146 5.797854 23 H 5.653991 5.955866 6.563152 5.744429 7.458652 24 H 6.118905 6.297575 4.014697 5.167075 2.429998 25 H 5.179041 5.025383 4.315227 5.476902 2.782543 26 C 5.611329 6.151056 3.945587 5.476389 3.815739 27 C 5.253474 5.450807 4.346563 5.857287 3.673826 28 H 2.147423 1.082519 6.040790 6.760187 6.492440 29 H 3.847990 3.372322 4.328348 5.294543 3.291850 30 H 2.139023 3.381999 2.325358 3.333693 3.929614 31 H 5.812017 6.411565 4.613990 6.172807 4.813257 32 H 6.625344 7.145490 4.466608 5.868517 4.063252 33 H 4.497046 4.622815 4.487345 6.029735 4.121773 34 H 4.256491 5.206164 2.518243 4.042865 3.622313 35 H 5.649744 6.510880 2.530465 3.800492 3.107624 36 H 3.380569 2.145778 5.895702 6.715199 5.468267 37 H 1.082451 2.146680 4.653200 5.343409 5.894470 38 H 6.191842 6.252110 5.394203 6.874432 4.511322 39 O 6.052102 6.692529 2.594559 1.648433 2.538833 40 H 6.725968 7.333521 3.479351 2.253619 3.409835 41 O 5.956131 7.042288 2.669900 1.641609 4.295926 42 H 6.360475 7.486136 2.815176 2.245479 4.418535 11 12 13 14 15 11 C 0.000000 12 C 2.615653 0.000000 13 C 5.380175 6.023719 0.000000 14 C 6.281096 7.238603 1.396538 0.000000 15 C 5.893884 5.943272 1.398362 2.396832 0.000000 16 C 7.441262 8.198850 2.424545 1.389132 2.770799 17 C 7.115366 7.076971 2.426835 2.774752 1.387381 18 C 7.808722 8.128847 2.802480 2.405062 2.402408 19 H 6.273363 7.587858 2.145888 1.083594 3.380702 20 H 5.564734 5.205117 2.153588 3.385045 1.085678 21 H 8.222480 9.157837 3.403094 2.146578 3.853826 22 H 7.689208 7.301290 3.405337 3.857623 2.145618 23 H 8.807477 9.044836 3.885448 3.387259 3.384417 24 H 2.924075 1.097576 6.424290 7.681031 6.410034 25 H 3.633221 1.087912 6.273794 7.537151 5.946182 26 C 1.527984 2.416446 6.792332 7.741501 7.151585 27 C 2.480551 1.517149 6.920814 7.991177 6.976812 28 H 6.650696 6.279535 5.988550 6.407494 5.412800 29 H 4.453316 2.657818 5.493030 6.670739 4.869027 30 H 3.261934 4.454659 3.499591 4.007833 3.969709 31 H 2.174019 3.384933 7.419824 8.240297 7.850359 32 H 2.156398 2.771199 7.357616 8.354171 7.748111 33 H 2.855848 2.153066 6.850106 7.834380 6.844889 34 H 1.090879 3.411840 5.191074 5.901088 5.805143 35 H 1.088554 3.312233 5.407887 6.265905 6.094376 36 H 6.245818 4.925063 6.293612 7.165517 5.456952 37 H 5.462333 6.086672 4.700507 4.831947 4.715697 38 H 3.432309 2.193757 7.965408 9.064105 7.964129 39 O 4.582059 4.905457 2.864903 4.034562 3.307334 40 H 5.534566 5.791591 3.039961 4.075047 3.419045 41 O 4.666496 6.208997 2.772933 3.059554 4.069628 42 H 4.339481 6.142105 3.655327 3.963237 4.913058 16 17 18 19 20 16 C 0.000000 17 C 2.403602 0.000000 18 C 1.387951 1.389064 0.000000 19 H 2.143854 3.858328 3.385058 0.000000 20 H 3.856417 2.137695 3.381183 4.283744 0.000000 21 H 1.083030 3.385471 2.145164 2.468013 4.939443 22 H 3.385838 1.082875 2.147128 4.941202 2.458652 23 H 2.146354 2.146451 1.082970 4.279553 4.273896 24 H 8.725456 7.626105 8.702181 7.975066 5.625134 25 H 8.366001 6.961710 8.113628 8.021277 5.102011 26 C 8.847705 8.333658 9.113674 7.778333 6.696029 27 C 8.956710 8.060842 8.988770 8.228864 6.372247 28 H 6.318206 5.303719 5.784698 7.095678 5.412171 29 H 7.230708 5.605985 6.764375 7.339101 4.087924 30 H 4.828142 4.795843 5.175941 4.194318 4.129505 31 H 9.319466 8.974179 9.653400 8.201660 7.488861 32 H 9.528978 8.999506 9.819355 8.349354 7.233295 33 H 8.687096 7.802644 8.673692 8.115622 6.317895 34 H 7.009149 6.927215 7.464934 5.826397 5.653802 35 H 7.532351 7.388750 8.026112 6.126625 5.813422 36 H 7.306189 5.634847 6.602328 7.953102 4.968199 37 H 4.987109 4.874069 5.008381 5.236818 5.041008 38 H 10.020588 9.033585 10.007672 9.310194 7.296101 39 O 5.183604 4.638483 5.431150 4.294087 2.992432 40 H 5.122449 4.616582 5.347925 4.354526 3.199802 41 O 4.437851 5.187919 5.336798 2.589870 4.430263 42 H 5.341510 6.081233 6.259449 3.407305 5.170518 21 22 23 24 25 21 H 0.000000 22 H 4.281021 0.000000 23 H 2.472273 2.473597 0.000000 24 H 9.695498 7.871114 9.657055 0.000000 25 H 9.365210 7.024105 8.959806 1.749364 0.000000 26 C 9.646929 8.791384 10.077139 2.660079 3.416740 27 C 9.835330 8.338844 9.886055 2.145794 2.202443 28 H 6.948012 5.219404 6.063052 7.331467 5.985542 29 H 8.224335 5.519517 7.483144 3.535232 1.957567 30 H 5.517584 5.464520 6.052196 5.233232 4.918146 31 H 10.044349 9.465082 10.590033 3.716371 4.300801 32 H 10.343949 9.459423 10.815723 2.564810 3.778837 33 H 9.530777 8.050672 9.507741 3.056134 2.541742 34 H 7.702796 7.567129 8.430051 3.914890 4.321513 35 H 8.280122 8.044357 9.067859 3.298483 4.357324 36 H 8.173479 5.315251 7.025112 5.903255 4.274392 37 H 5.485842 5.298756 5.519251 7.057018 6.215778 38 H 10.911003 9.246918 10.888604 2.512978 2.609858 39 O 6.103715 5.264530 6.475245 4.810534 5.286722 40 H 6.006815 5.225901 6.346859 5.655718 6.098263 41 O 5.007636 6.158522 6.381429 6.304623 6.862903 42 H 5.865506 7.031461 7.305151 6.150895 6.913807 26 27 28 29 30 26 C 0.000000 27 C 1.534030 0.000000 28 H 7.138425 6.406275 0.000000 29 H 4.644357 3.497942 4.263244 0.000000 30 H 4.423954 4.611286 4.276046 4.283613 0.000000 31 H 1.090113 2.189390 7.324080 5.358665 4.681435 32 H 1.092287 2.147558 8.152212 5.304933 5.334473 33 H 2.169611 1.094895 5.513994 3.215726 4.191927 34 H 2.195246 3.088908 6.183170 4.756949 2.564436 35 H 2.204841 3.361185 7.554016 5.286506 3.830774 36 H 6.460882 5.328292 2.476422 2.436196 4.931522 37 H 6.296415 6.106579 2.477557 4.930421 2.455952 38 H 2.180026 1.090989 7.146339 4.107682 5.683538 39 O 5.841731 6.073238 7.661109 5.368956 4.671760 40 H 6.793923 7.006660 8.251079 6.087371 5.436669 41 O 6.173482 6.881108 7.928119 6.826056 4.107115 42 H 5.798076 6.686812 8.410039 7.114698 4.352428 31 32 33 34 35 31 H 0.000000 32 H 1.757065 0.000000 33 H 2.455193 3.046799 0.000000 34 H 2.381430 3.012517 3.101060 0.000000 35 H 2.803813 2.363315 3.892857 1.742340 0.000000 36 H 6.897434 7.310937 4.618487 6.186099 7.180377 37 H 6.370679 7.327632 5.327058 4.711676 6.194962 38 H 2.623807 2.412910 1.760918 4.075543 4.196460 39 O 6.725249 6.000960 6.458872 4.964090 4.259093 40 H 7.679658 6.918956 7.389773 5.891300 5.168226 41 O 6.715583 6.478781 7.087300 4.536180 4.165088 42 H 6.287123 6.007403 6.976337 4.247959 3.669520 36 37 38 39 40 36 H 0.000000 37 H 4.279659 0.000000 38 H 5.875464 7.053951 0.000000 39 O 7.115938 6.640951 6.961096 0.000000 40 H 7.729284 7.266727 7.875412 0.959824 0.000000 41 O 8.181300 6.134515 7.891442 2.725582 3.029659 42 H 8.612455 6.549014 7.655516 3.141775 3.549257 41 42 41 O 0.000000 42 H 0.959650 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3829058 0.2159829 0.1607831 Leave Link 202 at Mon Mar 5 17:46:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2056.9999492671 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032887323 Hartrees. Nuclear repulsion after empirical dispersion term = 2056.9966605347 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3476 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-09 GePol: Maximum weight of points = 0.20561 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 391.270 Ang**2 GePol: Cavity volume = 490.957 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152794099 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2056.9813811248 Hartrees. Leave Link 301 at Mon Mar 5 17:46:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44925 LenP2D= 97121. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.84D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 17:46:03 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 17:46:03 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000023 0.000032 Rot= 1.000000 0.000001 0.000003 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46550289762 Leave Link 401 at Mon Mar 5 17:46:12 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 2450 2209. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2541. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-12 for 2076 1991. E= -1479.00699001053 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00699001053 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=7.15D-04 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 E= -1479.00703615771 Delta-E= -0.000046147182 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00703615771 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.22D-04 DE=-4.61D-05 OVMax= 4.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00703913271 Delta-E= -0.000002974998 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00703913271 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 9.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.140D+00 0.890D+00 Coeff: -0.297D-01 0.140D+00 0.890D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=4.50D-05 DE=-2.97D-06 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-07 CP: 1.00D+00 1.13D+00 9.60D-01 E= -1479.00703925944 Delta-E= -0.000000126729 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00703925944 IErMin= 4 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.111D+00 0.517D+00 0.592D+00 Coeff: 0.200D-02-0.111D+00 0.517D+00 0.592D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=2.89D-05 DE=-1.27D-07 OVMax= 8.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.48D-01 E= -1479.00703936171 Delta-E= -0.000000102273 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00703936171 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.561D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.318D-02-0.561D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.93D-06 DE=-1.02D-07 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.90D-01 8.21D-01 E= -1479.00703936510 Delta-E= -0.000000003388 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00703936510 IErMin= 6 ErrMin= 5.71D-07 ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 3.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.362D-02 0.375D-01 0.289D+00 0.682D+00 Coeff: 0.114D-02-0.130D-01 0.362D-02 0.375D-01 0.289D+00 0.682D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.83D-06 DE=-3.39D-09 OVMax= 4.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.64D-01 CP: 9.24D-01 E= -1479.00703936547 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00703936547 IErMin= 7 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.307D-02-0.158D-01-0.163D-01 0.124D-01 0.236D+00 Coeff-Com: 0.781D+00 Coeff: -0.161D-04 0.307D-02-0.158D-01-0.163D-01 0.124D-01 0.236D+00 Coeff: 0.781D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.36D-07 DE=-3.77D-10 OVMax= 2.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.28D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.79D-01 CP: 1.00D+00 9.16D-01 E= -1479.00703936553 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00703936553 IErMin= 8 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-04 0.254D-02-0.862D-02-0.112D-01-0.124D-01 0.767D-01 Coeff-Com: 0.398D+00 0.555D+00 Coeff: -0.862D-04 0.254D-02-0.862D-02-0.112D-01-0.124D-01 0.767D-01 Coeff: 0.398D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.37D-07 DE=-5.87D-11 OVMax= 7.81D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00703937 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736536391D+03 PE=-7.593541324647D+03 EE= 2.583816367766D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 18:02:21 2018, MaxMem= 3087007744 cpu: 11563.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 18:02:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49743102D+02 Leave Link 801 at Mon Mar 5 18:02:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 18:02:21 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 18:02:22 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 18:02:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 18:02:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44925 LenP2D= 97121. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 18:02:44 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 18:02:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 18:07:32 2018, MaxMem= 3087007744 cpu: 3457.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.95631650D-01-1.67635982D-01 1.63344876D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000042646 -0.000100936 -0.000139577 2 6 -0.000064577 0.000043586 -0.000045804 3 6 -0.000366918 0.000377628 -0.000033587 4 6 0.000153817 -0.000224329 -0.000106555 5 6 -0.000412334 0.000427118 -0.000006438 6 6 0.000124059 -0.000176187 -0.000084827 7 6 -0.000162792 0.000141819 -0.000065738 8 8 0.000008756 -0.000020216 -0.000095553 9 14 0.000064784 0.000042252 0.000022284 10 1 0.000005824 -0.000006285 -0.000010663 11 6 -0.000003837 -0.000034978 -0.000054292 12 6 0.000063435 -0.000107123 0.000099720 13 6 0.000075861 -0.000026810 0.000045536 14 6 0.000045878 0.000016464 0.000021775 15 6 0.000127500 -0.000095486 0.000082536 16 6 0.000065036 -0.000002262 0.000036810 17 6 0.000146168 -0.000113768 0.000096431 18 6 0.000113657 -0.000067840 0.000070878 19 1 0.000001295 0.000006513 0.000000002 20 1 0.000012137 -0.000011444 0.000008523 21 1 0.000003916 0.000003068 0.000001374 22 1 0.000014551 -0.000014561 0.000009637 23 1 0.000010436 -0.000006736 0.000006608 24 1 0.000017612 -0.000005313 0.000015873 25 1 0.000000616 -0.000021097 0.000018466 26 6 -0.000007954 -0.000060336 -0.000032520 27 6 -0.000030029 -0.000154646 0.000079430 28 1 -0.000016176 0.000014113 -0.000004289 29 1 -0.000057140 0.000043082 0.000000765 30 1 0.000037263 -0.000032969 -0.000007946 31 1 -0.000004510 -0.000004545 -0.000009580 32 1 0.000003386 0.000001084 0.000000888 33 1 -0.000012001 -0.000015272 0.000002832 34 1 -0.000001878 -0.000002238 -0.000005151 35 1 0.000000243 -0.000001631 -0.000004861 36 1 -0.000065817 0.000050357 -0.000003930 37 1 0.000030896 -0.000028598 -0.000011163 38 1 -0.000001982 -0.000016383 0.000014193 39 8 0.000050628 0.000064058 0.000073925 40 1 0.000005668 0.000004924 0.000009424 41 8 -0.000014565 0.000106489 0.000006221 42 1 -0.000003560 0.000009437 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427118 RMS 0.000093520 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 18:07:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 300 Point Number: 280 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.447989 -0.302639 -1.274440 2 6 1.542995 -0.381639 0.558091 3 6 2.491844 0.341233 1.279585 4 6 0.666042 -1.209534 1.261415 5 6 2.567089 0.236094 2.662121 6 6 0.752325 -1.328405 2.640141 7 6 1.703741 -0.605655 3.345904 8 8 -0.331575 -0.529086 -1.239387 9 14 -1.648933 0.384204 -1.310856 10 1 1.164139 0.955754 -1.827716 11 6 1.519530 -1.958889 -2.101179 12 6 3.295796 -0.095582 -1.637919 13 6 -2.298789 0.940710 0.339935 14 6 -3.466593 0.411844 0.893877 15 6 -1.600146 1.904825 1.073281 16 6 -3.923123 0.832287 2.136655 17 6 -2.050205 2.328114 2.315497 18 6 -3.215314 1.791093 2.848066 19 1 -4.025898 -0.332841 0.339984 20 1 -0.689126 2.333507 0.667112 21 1 -4.832546 0.413666 2.549766 22 1 -1.494545 3.075108 2.868543 23 1 -3.570442 2.120849 3.816554 24 1 3.333305 0.261726 -2.675028 25 1 3.814763 0.649352 -1.038502 26 6 2.960500 -2.359173 -2.414411 27 6 3.895407 -1.487375 -1.566373 28 1 1.766098 -0.692331 4.423144 29 1 3.176414 1.008118 0.776950 30 1 -0.098075 -1.753087 0.723924 31 1 3.121286 -3.422589 -2.236534 32 1 3.172662 -2.171682 -3.469363 33 1 3.901097 -1.839434 -0.529640 34 1 1.033984 -2.638840 -1.399803 35 1 0.875182 -1.916832 -2.977534 36 1 3.304940 0.815559 3.202121 37 1 0.065019 -1.980319 3.163896 38 1 4.921815 -1.538419 -1.932621 39 8 -1.232258 1.703304 -2.207344 40 1 -1.890769 2.395718 -2.297836 41 8 -2.893490 -0.446186 -1.986437 42 1 -2.678024 -1.040703 -2.708277 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.10727 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. Point Number281 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 18:07:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448231 -0.303235 -1.275251 2 6 0 1.541925 -0.381042 0.557241 3 6 0 2.486423 0.346933 1.279234 4 6 0 0.668297 -1.212924 1.259921 5 6 0 2.560937 0.242561 2.661878 6 6 0 0.754048 -1.331114 2.638733 7 6 0 1.701338 -0.603498 3.345082 8 8 0 -0.331470 -0.529318 -1.240459 9 14 0 -1.648516 0.384476 -1.310709 10 1 0 1.165137 0.954754 -1.829749 11 6 0 1.519469 -1.959411 -2.102005 12 6 0 3.296721 -0.097252 -1.636390 13 6 0 -2.297653 0.940294 0.340601 14 6 0 -3.465916 0.412093 0.894207 15 6 0 -1.598217 1.903391 1.074531 16 6 0 -3.922161 0.832234 2.137189 17 6 0 -2.048005 2.326395 2.316944 18 6 0 -3.213605 1.790077 2.849149 19 1 0 -4.025804 -0.331827 0.339879 20 1 0 -0.686800 2.331523 0.668672 21 1 0 -4.831949 0.414135 2.550024 22 1 0 -1.491753 3.072626 2.870426 23 1 0 -3.568524 2.119623 3.817785 24 1 0 3.336450 0.261196 -2.673005 25 1 0 3.815510 0.646154 -1.034937 26 6 0 2.960356 -2.360062 -2.414911 27 6 0 3.894955 -1.489689 -1.565175 28 1 0 1.763265 -0.689656 4.422387 29 1 0 3.167765 1.017363 0.776848 30 1 0 -0.092949 -1.760001 0.721869 31 1 0 3.120497 -3.423773 -2.238207 32 1 0 3.173269 -2.171393 -3.469510 33 1 0 3.898984 -1.842492 -0.528672 34 1 0 1.033657 -2.639298 -1.400738 35 1 0 0.875205 -1.917137 -2.978408 36 1 0 3.295273 0.825972 3.202421 37 1 0 0.069532 -1.986264 3.162118 38 1 0 4.921807 -1.541347 -1.930096 39 8 0 -1.231673 1.704015 -2.206509 40 1 0 -1.889900 2.396809 -2.296158 41 8 0 -2.893661 -0.444987 -1.986368 42 1 0 -2.678654 -1.039083 -2.708691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836534 0.000000 3 C 2.833012 1.394022 0.000000 4 C 2.804092 1.396071 2.395644 0.000000 5 C 4.127590 2.420076 1.388579 2.768756 0.000000 6 C 4.105813 2.419917 2.768610 1.386523 2.396213 7 C 4.636993 2.801242 2.405702 2.405508 1.386180 8 O 1.794341 2.600638 3.880359 2.778264 4.918338 9 Si 3.172388 3.775469 4.879235 3.811489 5.789739 10 H 1.403619 2.761166 3.432349 3.806802 4.757120 11 C 1.852435 3.092465 4.205592 3.547433 5.350507 12 C 1.894668 2.823448 3.058553 4.067180 4.374010 13 C 4.264855 4.066352 4.911262 3.778671 5.429646 14 C 5.419140 5.081445 5.965135 4.457145 6.283021 15 C 4.435259 3.917489 4.375929 3.857834 4.751483 16 C 6.463370 5.815885 6.483946 5.101429 6.530970 17 C 5.660608 4.828496 5.055310 4.585017 5.069881 18 C 6.566989 5.708036 6.085854 5.158763 5.981238 19 H 5.707410 5.572188 6.614545 4.863887 7.007622 20 H 3.908855 3.512498 3.792194 3.840440 4.345622 21 H 7.388370 6.725308 7.428190 5.879150 7.395723 22 H 6.101359 5.146052 5.078108 5.062162 4.947429 23 H 7.548317 6.557528 6.800666 5.966506 6.513814 24 H 2.416127 3.750637 4.043525 4.975940 5.390988 25 H 2.561855 2.959619 2.685403 4.315958 3.924701 26 C 2.795691 3.842155 4.604253 4.480385 5.719002 27 C 2.734628 3.357156 3.667125 4.297568 4.759021 28 H 5.719410 3.883760 3.387755 3.387323 2.145857 29 H 2.985278 2.155717 1.079859 3.384505 2.126475 30 H 2.913056 2.145098 3.376831 1.080875 3.849287 31 H 3.668994 4.423192 5.195446 4.810201 6.145401 32 H 3.358652 4.699081 5.418883 5.437009 6.617858 33 H 2.988793 2.978384 3.171346 3.746032 4.039484 34 H 2.375881 3.031788 4.267360 3.040911 5.209852 35 H 2.415323 3.912150 5.084246 4.301413 6.270472 36 H 4.973552 3.395304 2.140646 3.851157 1.082499 37 H 4.942029 3.395595 3.851029 2.138908 3.380089 38 H 3.745327 4.353935 4.449325 5.326951 5.462807 39 O 3.475367 4.436059 5.274118 4.912694 6.341998 40 H 4.413117 5.256973 6.011458 5.676288 7.002346 41 O 4.402023 5.113556 6.343232 4.880129 7.199413 42 H 4.430283 5.377046 6.671028 5.194438 7.611764 6 7 8 9 10 6 C 0.000000 7 C 1.387701 0.000000 8 O 4.107232 5.016472 0.000000 9 Si 4.930888 5.820137 1.604545 0.000000 10 H 5.036022 5.430887 2.188508 2.917407 0.000000 11 C 4.843060 5.616256 2.492670 4.019463 2.948225 12 C 5.124869 5.255149 3.675216 4.979307 2.384901 13 C 4.444500 5.234704 2.919826 1.859338 4.086752 14 C 4.887764 5.808504 3.907403 2.857509 5.400099 15 C 4.294404 4.725141 3.589136 2.828251 4.119573 16 C 5.176732 5.928244 5.114234 4.154269 6.452303 17 C 4.618704 4.868153 4.874085 4.134066 5.422245 18 C 5.052562 5.489246 5.514634 4.661505 6.462448 19 H 5.397249 6.473423 4.023006 2.981448 5.771347 20 H 4.401375 4.634731 3.457666 2.938339 3.401069 21 H 5.852959 6.659695 5.959209 5.004037 7.445786 22 H 4.948761 4.892343 5.587453 4.973190 5.799663 23 H 5.655297 5.950654 6.563630 5.744442 7.460503 24 H 6.117092 6.295924 4.016309 5.169230 2.430371 25 H 5.174745 5.021545 4.315254 5.477235 2.784140 26 C 5.609443 6.152087 3.945514 5.476628 3.814870 27 C 5.250075 5.450497 4.346312 5.857245 3.673855 28 H 2.147419 1.082518 6.039987 6.757396 6.492384 29 H 3.848115 3.372451 4.325088 5.287248 3.287671 30 H 2.139093 3.382043 2.328562 3.339153 3.932357 31 H 5.810666 6.414131 4.614049 6.173045 4.812667 32 H 6.623393 7.145876 4.466350 5.868773 4.061306 33 H 4.492726 4.622848 4.486402 6.028741 4.122051 34 H 4.255215 5.207023 2.518190 4.042940 3.621954 35 H 5.648927 6.511119 2.530331 3.801027 3.106644 36 H 3.380620 2.145778 5.893154 6.708525 5.465968 37 H 1.082458 2.146697 4.654694 5.345865 5.896497 38 H 6.187779 6.251278 5.394138 6.874705 4.511447 39 O 6.052394 6.689345 2.594493 1.648454 2.539299 40 H 6.726145 7.329558 3.479285 2.253633 3.410324 41 O 5.956724 7.040135 2.669890 1.641618 4.296236 42 H 6.361106 7.484800 2.815109 2.245453 4.418445 11 12 13 14 15 11 C 0.000000 12 C 2.615924 0.000000 13 C 5.380059 6.023455 0.000000 14 C 6.281352 7.238550 1.396536 0.000000 15 C 5.893351 5.942397 1.398363 2.396828 0.000000 16 C 7.441464 8.198543 2.424548 1.389130 2.770800 17 C 7.114922 7.075946 2.426835 2.774743 1.387383 18 C 7.808622 8.128125 2.802483 2.405057 2.402412 19 H 6.273905 7.588151 2.145879 1.083592 3.380694 20 H 5.563847 5.203912 2.153601 3.385050 1.085679 21 H 8.222871 9.157667 3.403094 2.146574 3.853828 22 H 7.688558 7.299932 3.405338 3.857615 2.145620 23 H 8.807389 9.044012 3.885452 3.387255 3.384421 24 H 2.925501 1.097559 6.425427 7.682445 6.410287 25 H 3.633099 1.087906 6.272909 7.536282 5.944656 26 C 1.527936 2.416516 6.792044 7.741581 7.150793 27 C 2.480274 1.517181 6.919913 7.990479 6.975385 28 H 6.651271 6.277835 5.984043 6.403611 5.406625 29 H 4.457113 2.661336 5.483342 6.662270 4.856773 30 H 3.257901 4.451515 3.506805 4.015544 3.976261 31 H 2.173982 3.385112 7.419682 8.240553 7.849788 32 H 2.156400 2.770854 7.357346 8.354353 7.747210 33 H 2.855020 2.153050 6.848200 7.832591 6.842596 34 H 1.090887 3.411596 5.190701 5.901179 5.804287 35 H 1.088552 3.313116 5.408120 6.266401 6.094306 36 H 6.248902 4.926098 6.283622 7.156313 5.443803 37 H 5.460223 6.083486 4.704175 4.836830 4.718985 38 H 3.432234 2.193759 7.964622 9.063471 7.962708 39 O 4.582619 4.906725 2.864848 4.034272 3.307467 40 H 5.535173 5.792812 3.039770 4.074476 3.419077 41 O 4.667180 6.210010 2.772907 3.059375 4.069663 42 H 4.340428 6.143451 3.655308 3.963151 4.913071 16 17 18 19 20 16 C 0.000000 17 C 2.403599 0.000000 18 C 1.387949 1.389065 0.000000 19 H 2.143853 3.858318 3.385052 0.000000 20 H 3.856419 2.137687 3.381181 4.283747 0.000000 21 H 1.083030 3.385470 2.145165 2.468009 4.939446 22 H 3.385834 1.082876 2.147128 4.941192 2.458639 23 H 2.146353 2.146452 1.082970 4.279549 4.273891 24 H 8.726482 7.626074 8.702579 7.976963 5.624909 25 H 8.364721 6.959822 8.111913 8.020771 5.100348 26 C 8.847679 8.332888 9.113275 7.778756 6.694865 27 C 8.955788 8.059288 8.987478 8.228506 6.370575 28 H 6.313664 5.296719 5.778702 7.092830 5.405620 29 H 7.221624 5.593722 6.753769 7.332032 4.073867 30 H 4.835875 4.802619 5.183327 4.201541 4.134739 31 H 9.319695 8.973697 9.653303 8.202212 7.487916 32 H 9.529008 8.998603 9.818903 8.349977 7.231939 33 H 8.685119 7.800246 8.671457 8.114109 6.315494 34 H 7.009180 6.926465 7.464593 5.826862 5.652566 35 H 7.532801 7.388739 8.026345 6.127326 5.813103 36 H 7.295623 5.620139 6.589370 7.945616 4.954138 37 H 4.992797 4.878248 5.013750 5.241562 5.043074 38 H 10.019604 9.031891 10.006223 9.309966 7.294463 39 O 5.183285 4.638468 5.430943 4.293706 2.992878 40 H 5.121772 4.616348 5.347383 4.353876 3.200301 41 O 4.437661 5.187888 5.336675 2.589590 4.430404 42 H 5.341413 6.081214 6.259385 3.407169 5.170594 21 22 23 24 25 21 H 0.000000 22 H 4.281021 0.000000 23 H 2.472276 2.473597 0.000000 24 H 9.696710 7.870535 9.657266 0.000000 25 H 9.363991 7.021870 8.957900 1.749560 0.000000 26 C 9.647112 8.790345 10.076724 2.660650 3.416571 27 C 9.834545 8.337020 9.884681 2.145883 2.202111 28 H 6.944131 5.211381 6.056862 7.329640 5.981512 29 H 8.216049 5.506204 7.472608 3.535778 1.959574 30 H 5.525138 5.470580 6.059357 5.231748 4.914469 31 H 10.044804 9.464364 10.589961 3.716811 4.300606 32 H 10.344239 9.458169 10.815233 2.564867 3.778650 33 H 9.528900 8.048124 9.505458 3.056160 2.540991 34 H 7.703072 7.566150 8.429733 3.915915 4.320499 35 H 8.280700 8.044196 9.068098 3.300930 4.358089 36 H 8.163760 5.298424 7.011699 5.902652 4.272960 37 H 5.491911 5.302364 5.524822 7.054963 6.211059 38 H 10.910139 9.244864 10.886990 2.512854 2.609668 39 O 6.103310 5.264600 6.475008 4.813221 5.288261 40 H 6.006009 5.225786 6.346252 5.658408 6.099768 41 O 5.007385 6.158522 6.381289 6.307491 6.863584 42 H 5.865373 7.031460 7.305079 6.154144 6.914886 26 27 28 29 30 26 C 0.000000 27 C 1.533974 0.000000 28 H 7.139463 6.405861 0.000000 29 H 4.651596 3.507020 4.263389 0.000000 30 H 4.418386 4.605108 4.276098 4.283576 0.000000 31 H 1.090114 2.189392 7.326731 5.368098 4.675085 32 H 1.092294 2.147566 8.152650 5.310343 5.329641 33 H 2.169516 1.094908 5.513920 3.227667 4.184039 34 H 2.195151 3.087987 6.184030 4.761036 2.558880 35 H 2.204896 3.361373 7.554279 5.288579 3.828062 36 H 6.466638 5.334031 2.476387 2.436452 4.931577 37 H 6.292841 6.101455 2.477540 4.930551 2.456097 38 H 2.180052 1.090990 7.145334 4.117184 5.677015 39 O 5.842368 6.073992 7.657780 5.359754 4.676698 40 H 6.794623 7.007407 8.246862 6.076694 5.442113 41 O 6.174194 6.881432 7.925841 6.820169 4.111909 42 H 5.799115 6.687527 8.408628 7.110454 4.355954 31 32 33 34 35 31 H 0.000000 32 H 1.757084 0.000000 33 H 2.455402 3.046861 0.000000 34 H 2.381523 3.012755 3.099273 0.000000 35 H 2.803424 2.363669 3.892302 1.742316 0.000000 36 H 6.905890 7.315309 4.626686 6.189676 7.182202 37 H 6.366972 7.324340 5.320461 4.709103 6.193541 38 H 2.623581 2.413325 1.760921 4.074730 4.197042 39 O 6.725815 6.001456 6.458830 4.964409 4.259989 40 H 7.680274 6.919603 7.389645 5.891633 5.169274 41 O 6.716150 6.479802 7.086460 4.536716 4.166019 42 H 6.287945 6.008826 6.975907 4.248846 3.670646 36 37 38 39 40 36 H 0.000000 37 H 4.279684 0.000000 38 H 5.881543 7.047919 0.000000 39 O 7.107794 6.643302 6.962334 0.000000 40 H 7.719321 7.269352 7.876701 0.959824 0.000000 41 O 8.175682 6.137015 7.892193 2.725596 3.029738 42 H 8.608571 6.551037 7.656728 3.141739 3.549320 41 42 41 O 0.000000 42 H 0.959650 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3829857 0.2160489 0.1608525 Leave Link 202 at Mon Mar 5 18:07:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.1399673727 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032894929 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.1366778798 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3483 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-10 GePol: Maximum weight of points = 0.20558 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.91% GePol: Cavity surface area = 391.295 Ang**2 GePol: Cavity volume = 490.998 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152785073 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.1213993725 Hartrees. Leave Link 301 at Mon Mar 5 18:07:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44930 LenP2D= 97131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.85D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 18:07:37 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 18:07:37 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000024 0.000032 Rot= 1.000000 0.000002 0.000003 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46555767944 Leave Link 401 at Mon Mar 5 18:07:45 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 2096 318. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 5.95D-13 for 2080 1994. E= -1479.00702684031 DIIS: error= 2.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00702684031 IErMin= 1 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=7.03D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00707290706 Delta-E= -0.000046066758 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00707290706 IErMin= 2 ErrMin= 5.94D-05 ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.22D-04 DE=-4.61D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00707587377 Delta-E= -0.000002966701 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00707587377 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 9.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.144D+00 0.886D+00 Coeff: -0.301D-01 0.144D+00 0.886D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=4.49D-05 DE=-2.97D-06 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 1.13D+00 9.58D-01 E= -1479.00707600086 Delta-E= -0.000000127094 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00707600086 IErMin= 4 ErrMin= 9.42D-06 ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.111D+00 0.516D+00 0.593D+00 Coeff: 0.199D-02-0.111D+00 0.516D+00 0.593D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=2.93D-05 DE=-1.27D-07 OVMax= 8.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.11D+00 6.49D-01 E= -1479.00707610355 Delta-E= -0.000000102692 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00707610355 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.562D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.318D-02-0.562D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.95D-06 DE=-1.03D-07 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.91D-01 8.22D-01 E= -1479.00707610701 Delta-E= -0.000000003460 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00707610701 IErMin= 6 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.358D-02 0.371D-01 0.289D+00 0.682D+00 Coeff: 0.114D-02-0.130D-01 0.358D-02 0.371D-01 0.289D+00 0.682D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.83D-06 DE=-3.46D-09 OVMax= 4.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.65D-01 CP: 9.23D-01 E= -1479.00707610730 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00707610730 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.305D-02-0.157D-01-0.164D-01 0.125D-01 0.236D+00 Coeff-Com: 0.781D+00 Coeff: -0.151D-04 0.305D-02-0.157D-01-0.164D-01 0.125D-01 0.236D+00 Coeff: 0.781D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.34D-07 DE=-2.92D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.29D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.98D-01 8.80D-01 CP: 1.00D+00 9.17D-01 E= -1479.00707610751 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00707610751 IErMin= 8 ErrMin= 9.02D-08 ErrMax= 9.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-04 0.254D-02-0.860D-02-0.112D-01-0.125D-01 0.766D-01 Coeff-Com: 0.399D+00 0.555D+00 Coeff: -0.864D-04 0.254D-02-0.860D-02-0.112D-01-0.125D-01 0.766D-01 Coeff: 0.399D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=1.38D-07 DE=-2.03D-10 OVMax= 7.89D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00707611 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736616006D+03 PE=-7.593822635245D+03 EE= 2.583957543759D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 11660.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48959145D+02 Leave Link 801 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 18:24:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 18:24:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44930 LenP2D= 97131. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 18:24:26 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 18:24:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 18:29:13 2018, MaxMem= 3087007744 cpu: 3447.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.95980640D-01-1.67978161D-01 1.63358464D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000043048 -0.000103598 -0.000140282 2 6 -0.000066999 0.000043058 -0.000046462 3 6 -0.000373923 0.000376202 -0.000031680 4 6 0.000154619 -0.000224933 -0.000106324 5 6 -0.000416461 0.000431779 -0.000007690 6 6 0.000125963 -0.000175589 -0.000082230 7 6 -0.000165824 0.000144294 -0.000066508 8 8 0.000008712 -0.000021385 -0.000095613 9 14 0.000065525 0.000041678 0.000022577 10 1 0.000005863 -0.000006377 -0.000010834 11 6 -0.000004005 -0.000035463 -0.000055362 12 6 0.000064166 -0.000109524 0.000102188 13 6 0.000076193 -0.000026796 0.000045796 14 6 0.000045621 0.000017314 0.000021507 15 6 0.000128340 -0.000096923 0.000083313 16 6 0.000065170 -0.000001642 0.000036808 17 6 0.000147957 -0.000115775 0.000097703 18 6 0.000114715 -0.000068923 0.000071606 19 1 0.000001257 0.000006728 -0.000000018 20 1 0.000012251 -0.000011703 0.000008600 21 1 0.000003893 0.000003195 0.000001337 22 1 0.000014720 -0.000014898 0.000009743 23 1 0.000010549 -0.000006881 0.000006667 24 1 0.000017914 -0.000005206 0.000016213 25 1 0.000000308 -0.000020258 0.000019591 26 6 -0.000008150 -0.000060332 -0.000034641 27 6 -0.000030768 -0.000157353 0.000080139 28 1 -0.000016414 0.000014534 -0.000004395 29 1 -0.000051823 0.000046865 -0.000003257 30 1 0.000038747 -0.000032396 -0.000007182 31 1 -0.000004558 -0.000004444 -0.000010046 32 1 0.000003362 0.000001284 0.000000991 33 1 -0.000012244 -0.000015478 0.000002579 34 1 -0.000001850 -0.000002346 -0.000005285 35 1 0.000000184 -0.000001644 -0.000004890 36 1 -0.000067441 0.000049821 -0.000005165 37 1 0.000033853 -0.000025540 -0.000012647 38 1 -0.000002199 -0.000016641 0.000014420 39 8 0.000052036 0.000063678 0.000074580 40 1 0.000005864 0.000004879 0.000009542 41 8 -0.000014596 0.000107283 0.000006268 42 1 -0.000003575 0.000009456 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431779 RMS 0.000094373 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 18:29:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 300 Point Number: 281 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448231 -0.303235 -1.275251 2 6 1.541925 -0.381042 0.557241 3 6 2.486423 0.346933 1.279234 4 6 0.668297 -1.212924 1.259921 5 6 2.560937 0.242561 2.661878 6 6 0.754048 -1.331114 2.638733 7 6 1.701338 -0.603498 3.345082 8 8 -0.331470 -0.529318 -1.240459 9 14 -1.648516 0.384476 -1.310709 10 1 1.165137 0.954754 -1.829749 11 6 1.519469 -1.959411 -2.102005 12 6 3.296721 -0.097252 -1.636390 13 6 -2.297653 0.940294 0.340601 14 6 -3.465916 0.412093 0.894207 15 6 -1.598217 1.903391 1.074531 16 6 -3.922161 0.832234 2.137189 17 6 -2.048005 2.326395 2.316944 18 6 -3.213605 1.790077 2.849149 19 1 -4.025804 -0.331827 0.339879 20 1 -0.686800 2.331523 0.668672 21 1 -4.831949 0.414135 2.550024 22 1 -1.491753 3.072626 2.870426 23 1 -3.568524 2.119623 3.817785 24 1 3.336450 0.261196 -2.673005 25 1 3.815510 0.646154 -1.034937 26 6 2.960356 -2.360062 -2.414911 27 6 3.894955 -1.489689 -1.565175 28 1 1.763265 -0.689656 4.422387 29 1 3.167765 1.017363 0.776848 30 1 -0.092949 -1.760001 0.721869 31 1 3.120497 -3.423773 -2.238207 32 1 3.173269 -2.171393 -3.469510 33 1 3.898984 -1.842492 -0.528672 34 1 1.033657 -2.639298 -1.400738 35 1 0.875205 -1.917137 -2.978408 36 1 3.295273 0.825972 3.202421 37 1 0.069532 -1.986264 3.162118 38 1 4.921807 -1.541347 -1.930096 39 8 -1.231673 1.704015 -2.206509 40 1 -1.889900 2.396809 -2.296158 41 8 -2.893661 -0.444987 -1.986368 42 1 -2.678654 -1.039083 -2.708691 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.21878 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. Point Number282 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 18:29:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448472 -0.303842 -1.276061 2 6 0 1.540854 -0.380449 0.556388 3 6 0 2.480996 0.352602 1.278856 4 6 0 0.670568 -1.216284 1.258446 5 6 0 2.554768 0.249030 2.661610 6 6 0 0.755790 -1.333766 2.637347 7 6 0 1.698935 -0.601299 3.344259 8 8 0 -0.331368 -0.529562 -1.241521 9 14 0 -1.648096 0.384741 -1.310560 10 1 0 1.166136 0.953740 -1.831783 11 6 0 1.519406 -1.959937 -2.102842 12 6 0 3.297646 -0.098931 -1.634834 13 6 0 -2.296523 0.939880 0.341265 14 6 0 -3.465248 0.412352 0.894531 15 6 0 -1.596289 1.901949 1.075784 16 6 0 -3.921206 0.832189 2.137720 17 6 0 -2.045798 2.324660 2.318398 18 6 0 -3.211893 1.789054 2.850235 19 1 0 -4.025726 -0.330794 0.339765 20 1 0 -0.684470 2.329524 0.670236 21 1 0 -4.831364 0.414619 2.550276 22 1 0 -1.488944 3.070115 2.872323 23 1 0 -3.566599 2.118384 3.819023 24 1 0 3.339621 0.260680 -2.670940 25 1 0 3.816222 0.642939 -1.031308 26 6 0 2.960211 -2.360942 -2.415434 27 6 0 3.894496 -1.492017 -1.563973 28 1 0 1.760427 -0.686913 4.421631 29 1 0 3.159121 1.026529 0.776684 30 1 0 -0.087797 -1.766869 0.719845 31 1 0 3.119710 -3.424950 -2.239936 32 1 0 3.173877 -2.171064 -3.469671 33 1 0 3.896846 -1.845582 -0.527711 34 1 0 1.033336 -2.639769 -1.401688 35 1 0 0.875219 -1.917442 -2.979288 36 1 0 3.285572 0.836369 3.202675 37 1 0 0.074069 -1.992091 3.160382 38 1 0 4.921793 -1.544290 -1.927555 39 8 0 -1.231075 1.704716 -2.205674 40 1 0 -1.889010 2.397896 -2.294475 41 8 0 -2.893830 -0.443789 -1.986299 42 1 0 -2.679283 -1.037470 -2.709100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836375 0.000000 3 C 2.832778 1.393984 0.000000 4 C 2.803821 1.396031 2.395719 0.000000 5 C 4.127325 2.419963 1.388588 2.768794 0.000000 6 C 4.105522 2.419820 2.768695 1.386518 2.396279 7 C 4.636655 2.801069 2.405709 2.405486 1.386189 8 O 1.794428 2.599986 3.878132 2.779442 4.916342 9 Si 3.172392 3.773647 4.873962 3.813040 5.784515 10 H 1.403586 2.761129 3.430204 3.808426 4.755575 11 C 1.852363 3.093016 4.208133 3.545674 5.352711 12 C 1.894770 2.822592 3.059476 4.064614 4.374057 13 C 4.264689 4.063866 4.903943 3.780726 5.421835 14 C 5.419322 5.079757 5.958951 4.459806 6.276133 15 C 4.434779 3.914177 4.366459 3.859454 4.741125 16 C 6.463583 5.814224 6.477333 5.104288 6.523249 17 C 5.660308 4.825595 5.045941 4.586985 5.058779 18 C 6.567004 5.705881 6.077961 5.161333 5.971737 19 H 5.707755 5.571015 6.609566 4.866544 7.002147 20 H 3.907958 3.508416 3.781377 3.841207 4.334362 21 H 7.388733 6.724052 7.422328 5.882170 7.388827 22 H 6.100909 5.142919 5.067981 5.063725 4.935031 23 H 7.548377 6.555534 6.792925 5.969099 6.504246 24 H 2.416778 3.749968 4.043090 4.974469 5.390011 25 H 2.561745 2.957262 2.684024 4.312171 3.922253 26 C 2.795565 3.843001 4.608769 4.477734 5.722998 27 C 2.734536 3.357253 3.671823 4.293692 4.762527 28 H 5.719070 3.883586 3.387749 3.387295 2.145843 29 H 2.984958 2.155668 1.079911 3.384553 2.126662 30 H 2.912767 2.145083 3.376885 1.080903 3.849343 31 H 3.669251 4.425065 5.201899 4.807825 6.151620 32 H 3.357896 4.699172 5.421945 5.434451 6.620631 33 H 2.988566 2.978689 3.178102 3.741022 4.044791 34 H 2.375852 3.032517 4.270284 3.038786 5.212513 35 H 2.415224 3.912343 5.085609 4.300221 6.271700 36 H 4.973339 3.395221 2.140667 3.851190 1.082495 37 H 4.941781 3.395531 3.851107 2.138936 3.380128 38 H 3.745278 4.353762 4.453848 5.322697 5.466190 39 O 3.475408 4.434015 5.267792 4.914124 6.335778 40 H 4.413088 5.254578 6.004072 5.677763 6.994824 41 O 4.402228 5.112308 6.339104 4.881604 7.195157 42 H 4.430595 5.376304 6.668176 5.195661 7.608869 6 7 8 9 10 6 C 0.000000 7 C 1.387716 0.000000 8 O 4.107831 5.015641 0.000000 9 Si 4.931318 5.817407 1.604521 0.000000 10 H 5.037280 5.430785 2.188861 2.918105 0.000000 11 C 4.841962 5.616853 2.492631 4.019738 2.947504 12 C 5.122244 5.253534 3.675579 4.979906 2.385422 13 C 4.445005 5.230381 2.919983 1.859344 4.088072 14 C 4.889121 5.804950 3.907829 2.857487 5.401445 15 C 4.294253 4.719188 3.589174 2.828292 4.121169 16 C 5.178347 5.924239 5.114740 4.154259 6.453896 17 C 4.618951 4.861754 4.874308 4.134100 5.424016 18 C 5.053696 5.483984 5.515059 4.661520 6.464223 19 H 5.398865 6.470850 4.023463 2.981390 5.772441 20 H 4.400405 4.628255 3.457437 2.938419 3.402591 21 H 5.854974 6.656372 5.959795 5.004012 7.447355 22 H 4.948557 4.885138 5.587608 4.973235 5.801474 23 H 5.656566 5.945411 6.564102 5.744457 7.462358 24 H 6.115256 6.294242 4.017945 5.171397 2.430751 25 H 5.170361 5.017631 4.315258 5.477537 2.785733 26 C 5.607598 6.153148 3.945443 5.476862 3.813983 27 C 5.246676 5.450194 4.346058 5.857198 3.673880 28 H 2.147414 1.082516 6.039177 6.754590 6.492312 29 H 3.848254 3.372597 4.321815 5.279945 3.283502 30 H 2.139165 3.382087 2.331784 3.344623 3.935081 31 H 5.809394 6.416763 4.614114 6.173286 4.812064 32 H 6.621471 7.146276 4.466086 5.869014 4.059322 33 H 4.488405 4.622900 4.485447 6.027734 4.122327 34 H 4.253995 5.207916 2.518143 4.043024 3.621591 35 H 5.648144 6.511374 2.530198 3.801556 3.105654 36 H 3.380663 2.145776 5.890578 6.701816 5.463658 37 H 1.082452 2.146696 4.656192 5.348317 5.898494 38 H 6.183707 6.250446 5.394072 6.874975 4.511572 39 O 6.052674 6.686137 2.594429 1.648475 2.539760 40 H 6.726302 7.325561 3.479220 2.253647 3.410805 41 O 5.957339 7.037979 2.669881 1.641627 4.296544 42 H 6.361761 7.483461 2.815042 2.245427 4.418353 11 12 13 14 15 11 C 0.000000 12 C 2.616202 0.000000 13 C 5.379954 6.023190 0.000000 14 C 6.281622 7.238497 1.396535 0.000000 15 C 5.892825 5.941513 1.398365 2.396824 0.000000 16 C 7.441679 8.198230 2.424550 1.389129 2.770800 17 C 7.114479 7.074902 2.426837 2.774736 1.387384 18 C 7.808527 8.127388 2.802487 2.405052 2.402415 19 H 6.274466 7.588451 2.145870 1.083590 3.380685 20 H 5.562959 5.202691 2.153612 3.385053 1.085680 21 H 8.223278 9.157493 3.403094 2.146571 3.853828 22 H 7.687903 7.298545 3.405340 3.857609 2.145620 23 H 8.807305 9.043169 3.885456 3.387251 3.384424 24 H 2.926954 1.097542 6.426570 7.683869 6.410531 25 H 3.632976 1.087904 6.271983 7.535372 5.943081 26 C 1.527887 2.416587 6.791764 7.741677 7.150003 27 C 2.479996 1.517214 6.919015 7.989787 6.973955 28 H 6.651875 6.276108 5.979522 6.399727 5.400412 29 H 4.460865 2.664821 5.473677 6.653824 4.844558 30 H 3.253912 4.448343 3.514012 4.023270 3.982772 31 H 2.173944 3.385294 7.419563 8.240840 7.849236 32 H 2.156402 2.770502 7.357070 8.354537 7.746295 33 H 2.854179 2.153033 6.846293 7.830803 6.840301 34 H 1.090896 3.411351 5.190349 5.901298 5.803447 35 H 1.088549 3.314015 5.408355 6.266903 6.094236 36 H 6.251975 4.927112 6.273609 7.147090 5.430626 37 H 5.458165 6.080263 4.707821 4.841714 4.722202 38 H 3.432160 2.193764 7.963838 9.062840 7.961281 39 O 4.583165 4.907985 2.864795 4.033982 3.307604 40 H 5.535768 5.794021 3.039573 4.073902 3.419107 41 O 4.667863 6.211026 2.772881 3.059196 4.069699 42 H 4.341369 6.144802 3.655289 3.963064 4.913085 16 17 18 19 20 16 C 0.000000 17 C 2.403595 0.000000 18 C 1.387946 1.389065 0.000000 19 H 2.143851 3.858308 3.385047 0.000000 20 H 3.856420 2.137680 3.381178 4.283748 0.000000 21 H 1.083030 3.385469 2.145165 2.468005 4.939447 22 H 3.385831 1.082877 2.147128 4.941184 2.458625 23 H 2.146351 2.146453 1.082970 4.279545 4.273886 24 H 8.727510 7.626024 8.702967 7.978880 5.624668 25 H 8.363393 6.957873 8.110139 8.020234 5.098632 26 C 8.847666 8.332116 9.112881 7.779199 6.693694 27 C 8.954868 8.057724 8.986180 8.228158 6.368893 28 H 6.309111 5.289661 5.772666 7.089995 5.399016 29 H 7.212573 5.581506 6.743210 7.324975 4.059842 30 H 4.843604 4.809340 5.190677 4.208808 4.139917 31 H 9.319957 8.973232 9.653232 8.202800 7.486980 32 H 9.529038 8.997682 9.818442 8.350610 7.230558 33 H 8.683140 7.797838 8.669214 8.112598 6.313086 34 H 7.009235 6.925724 7.464267 5.827361 5.651336 35 H 7.533256 7.388725 8.026578 6.128037 5.812778 36 H 7.285039 5.605396 6.576388 7.938112 4.940040 37 H 4.998461 4.882326 5.019043 5.246342 5.045053 38 H 10.018619 9.030183 10.004764 9.309748 7.292814 39 O 5.182970 4.638462 5.430743 4.293324 2.993329 40 H 5.121095 4.616118 5.346845 4.353220 3.200798 41 O 4.437471 5.187860 5.336555 2.589311 4.430544 42 H 5.341316 6.081196 6.259322 3.407033 5.170670 21 22 23 24 25 21 H 0.000000 22 H 4.281022 0.000000 23 H 2.472279 2.473598 0.000000 24 H 9.697926 7.869925 9.657461 0.000000 25 H 9.362724 7.019565 8.955930 1.749761 0.000000 26 C 9.647313 8.789297 10.076312 2.661229 3.416410 27 C 9.833765 8.335178 9.883298 2.145975 2.201794 28 H 6.940249 5.203271 6.050622 7.327780 5.977403 29 H 8.207795 5.492945 7.462123 3.536272 1.961571 30 H 5.532702 5.476567 6.066478 5.230256 4.910710 31 H 10.045297 9.463654 10.589913 3.717257 4.300422 32 H 10.344534 9.456889 10.814732 2.564921 3.778470 33 H 9.527022 8.045560 9.503164 3.056186 2.540246 34 H 7.703376 7.565172 8.429426 3.916958 4.319468 35 H 8.281285 8.044026 9.068334 3.303418 4.358862 36 H 8.154026 5.281549 6.998263 5.902008 4.271489 37 H 5.497977 5.305838 5.530305 7.052881 6.206235 38 H 10.909278 9.242787 10.885363 2.512729 2.609505 39 O 6.102908 5.264680 6.474779 4.815908 5.289774 40 H 6.005202 5.225680 6.345652 5.661095 6.101240 41 O 5.007136 6.158525 6.381153 6.310382 6.864240 42 H 5.865240 7.031460 7.305007 6.157423 6.915948 26 27 28 29 30 26 C 0.000000 27 C 1.533918 0.000000 28 H 7.140541 6.405459 0.000000 29 H 4.658771 3.516039 4.263551 0.000000 30 H 4.412851 4.598916 4.276150 4.283547 0.000000 31 H 1.090116 2.189395 7.329460 5.377473 4.668794 32 H 1.092301 2.147576 8.153110 5.315671 5.324842 33 H 2.169420 1.094922 5.513872 3.239554 4.176119 34 H 2.195057 3.087055 6.184930 4.765082 2.553389 35 H 2.204952 3.361567 7.554562 5.290605 3.825397 36 H 6.472389 5.339767 2.476350 2.436716 4.931624 37 H 6.289324 6.096333 2.477508 4.930682 2.456246 38 H 2.180080 1.090992 7.144333 4.126625 5.670472 39 O 5.842983 6.074731 7.654420 5.350535 4.681629 40 H 6.795301 7.008138 8.242604 6.065995 5.447547 41 O 6.174903 6.881752 7.923560 6.814260 4.116745 42 H 5.800147 6.688236 8.407214 7.106176 4.359529 31 32 33 34 35 31 H 0.000000 32 H 1.757104 0.000000 33 H 2.455618 3.046926 0.000000 34 H 2.381623 3.012998 3.097460 0.000000 35 H 2.803027 2.364027 3.891738 1.742292 0.000000 36 H 6.914360 7.319654 4.634900 6.193244 7.184007 37 H 6.363368 7.321096 5.313861 4.706608 6.192170 38 H 2.623350 2.413748 1.760925 4.073906 4.197635 39 O 6.726365 6.001913 6.458774 4.964726 4.260867 40 H 7.680872 6.920210 7.389499 5.891964 5.170308 41 O 6.716720 6.480814 7.085605 4.537260 4.166943 42 H 6.288760 6.010240 6.975455 4.249733 3.671763 36 37 38 39 40 36 H 0.000000 37 H 4.279688 0.000000 38 H 5.887616 7.041879 0.000000 39 O 7.099604 6.645626 6.963560 0.000000 40 H 7.709302 7.271942 7.877975 0.959824 0.000000 41 O 8.170023 6.139543 7.892941 2.725611 3.029821 42 H 8.604641 6.553095 7.657939 3.141708 3.549392 41 42 41 O 0.000000 42 H 0.959650 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3830678 0.2161150 0.1609219 Leave Link 202 at Mon Mar 5 18:29:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.2814090412 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032902414 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.2781187998 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20554 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 391.316 Ang**2 GePol: Cavity volume = 491.038 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152777026 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.2628410972 Hartrees. Leave Link 301 at Mon Mar 5 18:29:15 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44933 LenP2D= 97136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.86D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 18:29:18 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 18:29:18 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000023 0.000032 Rot= 1.000000 0.000004 0.000002 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46561197618 Leave Link 401 at Mon Mar 5 18:29:26 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2557 688. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 2698. Iteration 1 A^-1*A deviation from orthogonality is 6.78D-13 for 2086 2000. E= -1479.00706394984 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00706394984 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.96D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 E= -1479.00710991917 Delta-E= -0.000045969326 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00710991917 IErMin= 2 ErrMin= 5.95D-05 ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.21D-04 DE=-4.60D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.10D+00 E= -1479.00711287646 Delta-E= -0.000002957290 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00711287646 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 9.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.146D+00 0.884D+00 Coeff: -0.303D-01 0.146D+00 0.884D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=4.49D-05 DE=-2.96D-06 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.13D+00 9.55D-01 E= -1479.00711300310 Delta-E= -0.000000126638 Rises=F Damp=F DIIS: error= 9.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00711300310 IErMin= 4 ErrMin= 9.36D-06 ErrMax= 9.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.111D+00 0.516D+00 0.593D+00 Coeff: 0.200D-02-0.111D+00 0.516D+00 0.593D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=2.96D-05 DE=-1.27D-07 OVMax= 8.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.12D+00 1.11D+00 6.48D-01 E= -1479.00711310570 Delta-E= -0.000000102604 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00711310570 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-02-0.563D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.319D-02-0.563D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.93D-06 DE=-1.03D-07 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.90D-01 8.22D-01 E= -1479.00711310924 Delta-E= -0.000000003536 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00711310924 IErMin= 6 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.349D-02 0.368D-01 0.289D+00 0.683D+00 Coeff: 0.114D-02-0.130D-01 0.349D-02 0.368D-01 0.289D+00 0.683D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.85D-06 DE=-3.54D-09 OVMax= 4.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.65D-01 CP: 9.23D-01 E= -1479.00711310957 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00711310957 IErMin= 7 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.307D-02-0.157D-01-0.164D-01 0.123D-01 0.235D+00 Coeff-Com: 0.782D+00 Coeff: -0.163D-04 0.307D-02-0.157D-01-0.164D-01 0.123D-01 0.235D+00 Coeff: 0.782D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.47D-07 DE=-3.32D-10 OVMax= 2.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.27D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.80D-01 CP: 1.00D+00 9.18D-01 E= -1479.00711310951 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 9.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00711310957 IErMin= 8 ErrMin= 9.26D-08 ErrMax= 9.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-04 0.254D-02-0.859D-02-0.112D-01-0.125D-01 0.763D-01 Coeff-Com: 0.399D+00 0.554D+00 Coeff: -0.864D-04 0.254D-02-0.859D-02-0.112D-01-0.125D-01 0.763D-01 Coeff: 0.399D+00 0.554D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=1.39D-07 DE= 5.78D-11 OVMax= 7.79D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00711311 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736703353D+03 PE=-7.594106763960D+03 EE= 2.584100106401D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 18:45:36 2018, MaxMem= 3087007744 cpu: 11577.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 18:45:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48659502D+02 Leave Link 801 at Mon Mar 5 18:45:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 18:45:36 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 18:45:37 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 18:45:37 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 18:45:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44933 LenP2D= 97136. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 18:45:59 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 18:46:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 18:50:48 2018, MaxMem= 3087007744 cpu: 3452.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.96330883D-01-1.68312896D-01 1.63357904D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000043092 -0.000106439 -0.000140929 2 6 -0.000067130 0.000043833 -0.000046785 3 6 -0.000375501 0.000378376 -0.000034816 4 6 0.000157098 -0.000223168 -0.000104838 5 6 -0.000420027 0.000433510 -0.000010682 6 6 0.000129611 -0.000169926 -0.000083292 7 6 -0.000167358 0.000148744 -0.000066879 8 8 0.000008367 -0.000022586 -0.000095449 9 14 0.000066151 0.000041279 0.000023059 10 1 0.000005869 -0.000006404 -0.000010929 11 6 -0.000004128 -0.000035859 -0.000056670 12 6 0.000064706 -0.000110503 0.000104508 13 6 0.000076268 -0.000026605 0.000045947 14 6 0.000045217 0.000018166 0.000021261 15 6 0.000128903 -0.000098134 0.000083915 16 6 0.000065236 -0.000001107 0.000036889 17 6 0.000149483 -0.000117568 0.000098891 18 6 0.000115692 -0.000070037 0.000072373 19 1 0.000001213 0.000006934 -0.000000025 20 1 0.000012286 -0.000011896 0.000008641 21 1 0.000003863 0.000003298 0.000001313 22 1 0.000014824 -0.000015224 0.000009813 23 1 0.000010643 -0.000007034 0.000006726 24 1 0.000018139 -0.000005287 0.000016822 25 1 -0.000000226 -0.000020488 0.000019832 26 6 -0.000008133 -0.000060026 -0.000036353 27 6 -0.000031473 -0.000159256 0.000080966 28 1 -0.000016792 0.000014858 -0.000004607 29 1 -0.000052879 0.000043422 -0.000002709 30 1 0.000038885 -0.000033236 -0.000007340 31 1 -0.000004559 -0.000004356 -0.000010431 32 1 0.000003377 0.000001490 0.000001093 33 1 -0.000012443 -0.000015606 0.000002293 34 1 -0.000001837 -0.000002443 -0.000005460 35 1 0.000000180 -0.000001658 -0.000004971 36 1 -0.000067237 0.000051225 -0.000004755 37 1 0.000031716 -0.000029082 -0.000010553 38 1 -0.000002482 -0.000016820 0.000014668 39 8 0.000053480 0.000063326 0.000075193 40 1 0.000006113 0.000004783 0.000009659 41 8 -0.000014626 0.000108028 0.000006235 42 1 -0.000003581 0.000009477 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433510 RMS 0.000094943 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 18:50:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 300 Point Number: 282 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448472 -0.303842 -1.276061 2 6 1.540854 -0.380449 0.556388 3 6 2.480996 0.352602 1.278856 4 6 0.670568 -1.216284 1.258446 5 6 2.554768 0.249030 2.661610 6 6 0.755790 -1.333766 2.637347 7 6 1.698935 -0.601299 3.344259 8 8 -0.331368 -0.529562 -1.241521 9 14 -1.648096 0.384741 -1.310560 10 1 1.166136 0.953740 -1.831783 11 6 1.519406 -1.959937 -2.102842 12 6 3.297646 -0.098931 -1.634834 13 6 -2.296523 0.939880 0.341265 14 6 -3.465248 0.412352 0.894531 15 6 -1.596289 1.901949 1.075784 16 6 -3.921206 0.832189 2.137720 17 6 -2.045798 2.324660 2.318398 18 6 -3.211893 1.789054 2.850235 19 1 -4.025726 -0.330794 0.339765 20 1 -0.684470 2.329524 0.670236 21 1 -4.831364 0.414619 2.550276 22 1 -1.488944 3.070115 2.872323 23 1 -3.566599 2.118384 3.819023 24 1 3.339621 0.260680 -2.670940 25 1 3.816222 0.642939 -1.031308 26 6 2.960211 -2.360942 -2.415434 27 6 3.894496 -1.492017 -1.563973 28 1 1.760427 -0.686913 4.421631 29 1 3.159121 1.026529 0.776684 30 1 -0.087797 -1.766869 0.719845 31 1 3.119710 -3.424950 -2.239936 32 1 3.173877 -2.171064 -3.469671 33 1 3.896846 -1.845582 -0.527711 34 1 1.033336 -2.639769 -1.401688 35 1 0.875219 -1.917442 -2.979288 36 1 3.285572 0.836369 3.202675 37 1 0.074069 -1.992091 3.160382 38 1 4.921793 -1.544290 -1.927555 39 8 -1.231075 1.704716 -2.205674 40 1 -1.889010 2.397896 -2.294475 41 8 -2.893830 -0.443789 -1.986299 42 1 -2.679283 -1.037470 -2.709100 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.33029 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. Point Number283 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 18:50:48 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448711 -0.304463 -1.276871 2 6 0 1.539781 -0.379855 0.555534 3 6 0 2.475571 0.358226 1.278448 4 6 0 0.672854 -1.219611 1.256989 5 6 0 2.548579 0.255503 2.661314 6 6 0 0.757550 -1.336368 2.635979 7 6 0 1.696519 -0.599042 3.343435 8 8 0 -0.331270 -0.529819 -1.242575 9 14 0 -1.647675 0.385002 -1.310408 10 1 0 1.167134 0.952710 -1.833817 11 6 0 1.519341 -1.960466 -2.103694 12 6 0 3.298568 -0.100617 -1.633255 13 6 0 -2.295399 0.939469 0.341925 14 6 0 -3.464592 0.412622 0.894850 15 6 0 -1.594362 1.900501 1.077038 16 6 0 -3.920256 0.832151 2.138248 17 6 0 -2.043582 2.322908 2.319861 18 6 0 -3.210175 1.788021 2.851328 19 1 0 -4.025665 -0.329742 0.339642 20 1 0 -0.682139 2.327510 0.671804 21 1 0 -4.830787 0.415116 2.550522 22 1 0 -1.486116 3.067575 2.874233 23 1 0 -3.564662 2.117126 3.820272 24 1 0 3.342808 0.260171 -2.668839 25 1 0 3.816894 0.639714 -1.027631 26 6 0 2.960067 -2.361812 -2.415977 27 6 0 3.894029 -1.494353 -1.562765 28 1 0 1.757570 -0.684088 4.420876 29 1 0 3.150530 1.035506 0.776451 30 1 0 -0.082602 -1.773719 0.717848 31 1 0 3.118930 -3.426119 -2.241711 32 1 0 3.174491 -2.170696 -3.469844 33 1 0 3.894685 -1.848696 -0.526751 34 1 0 1.033015 -2.640252 -1.402661 35 1 0 0.875233 -1.917742 -2.980184 36 1 0 3.275831 0.846772 3.202888 37 1 0 0.078665 -1.997906 3.158676 38 1 0 4.921772 -1.547242 -1.924996 39 8 0 -1.230463 1.705409 -2.204836 40 1 0 -1.888097 2.398982 -2.292785 41 8 0 -2.894000 -0.442589 -1.986232 42 1 0 -2.679909 -1.035863 -2.709501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836215 0.000000 3 C 2.832534 1.393941 0.000000 4 C 2.803551 1.395991 2.395792 0.000000 5 C 4.127054 2.419848 1.388597 2.768833 0.000000 6 C 4.105231 2.419722 2.768779 1.386513 2.396348 7 C 4.636315 2.800893 2.405714 2.405463 1.386198 8 O 1.794517 2.599330 3.875892 2.780630 4.914328 9 Si 3.172395 3.771819 4.868680 3.814599 5.779264 10 H 1.403552 2.761085 3.428062 3.810036 4.754019 11 C 1.852288 3.093581 4.210652 3.543953 5.354919 12 C 1.894871 2.821720 3.060372 4.062024 4.374087 13 C 4.264531 4.061385 4.896639 3.782789 5.414010 14 C 5.419513 5.078080 5.952784 4.462486 6.269235 15 C 4.434303 3.910862 4.357010 3.861055 4.730741 16 C 6.463801 5.812568 6.470739 5.107152 6.515516 17 C 5.660006 4.822683 5.036592 4.588917 5.047643 18 C 6.567018 5.703722 6.070089 5.163882 5.962212 19 H 5.708111 5.569857 6.604598 4.869237 6.996668 20 H 3.907062 3.504322 3.770574 3.841941 4.323067 21 H 7.389101 6.722804 7.416487 5.885204 7.381924 22 H 6.100452 5.139766 5.057872 5.065234 4.922586 23 H 7.548435 6.553531 6.785206 5.971664 6.494655 24 H 2.417436 3.749283 4.042622 4.972981 5.389004 25 H 2.561617 2.954857 2.682608 4.308314 3.919765 26 C 2.795433 3.843857 4.613254 4.475114 5.727001 27 C 2.734439 3.357347 3.676488 4.289809 4.766034 28 H 5.718726 3.883408 3.387742 3.387266 2.145830 29 H 2.984600 2.155589 1.079944 3.384575 2.126842 30 H 2.912479 2.145071 3.376938 1.080937 3.849405 31 H 3.669508 4.426965 5.208330 4.805505 6.157866 32 H 3.357123 4.699261 5.424962 5.431915 6.623391 33 H 2.988332 2.978994 3.184829 3.735997 4.050113 34 H 2.375824 3.033271 4.273193 3.036722 5.215192 35 H 2.415124 3.912547 5.086950 4.299068 6.272925 36 H 4.973122 3.395138 2.140692 3.851226 1.082495 37 H 4.941543 3.395482 3.851204 2.138976 3.380192 38 H 3.745227 4.353583 4.458336 5.318428 5.469568 39 O 3.475438 4.431954 5.261449 4.915545 6.329518 40 H 4.413047 5.252162 5.996665 5.679224 6.987253 41 O 4.402432 5.111059 6.334961 4.883103 7.190875 42 H 4.430900 5.375554 6.665298 5.196906 7.605944 6 7 8 9 10 6 C 0.000000 7 C 1.387734 0.000000 8 O 4.108435 5.014799 0.000000 9 Si 4.931754 5.814656 1.604500 0.000000 10 H 5.038523 5.430665 2.189217 2.918800 0.000000 11 C 4.840901 5.617481 2.492597 4.020014 2.946774 12 C 5.119591 5.251899 3.675945 4.980500 2.385945 13 C 4.445516 5.226039 2.920145 1.859351 4.089396 14 C 4.890499 5.801387 3.908258 2.857466 5.402795 15 C 4.294078 4.713191 3.589214 2.828335 4.122772 16 C 5.179969 5.920215 5.115246 4.154250 6.455491 17 C 4.619153 4.855291 4.874527 4.134136 5.425788 18 C 5.054803 5.478676 5.515480 4.661535 6.466000 19 H 5.400519 6.468283 4.023927 2.981335 5.773540 20 H 4.399397 4.621724 3.457208 2.938496 3.404118 21 H 5.857005 6.653040 5.960381 5.003988 7.448925 22 H 4.948285 4.877848 5.587756 4.973281 5.803286 23 H 5.657799 5.940115 6.564569 5.744473 7.464213 24 H 6.113395 6.292532 4.019598 5.173571 2.431138 25 H 5.165900 5.013654 4.315238 5.477806 2.787316 26 C 5.605789 6.154245 3.945373 5.477093 3.813079 27 C 5.243273 5.449902 4.345803 5.857144 3.673901 28 H 2.147409 1.082515 6.038355 6.751760 6.492219 29 H 3.848374 3.372730 4.318523 5.272656 3.279362 30 H 2.139243 3.382137 2.335034 3.350127 3.937797 31 H 5.808187 6.419462 4.614186 6.173532 4.811448 32 H 6.619575 7.146697 4.465822 5.869245 4.057306 33 H 4.484078 4.622977 4.484478 6.026714 4.122600 34 H 4.252835 5.208858 2.518101 4.043115 3.621224 35 H 5.647400 6.511654 2.530072 3.802085 3.104651 36 H 3.380714 2.145777 5.887981 6.695071 5.461338 37 H 1.082465 2.146720 4.657719 5.350815 5.900499 38 H 6.179620 6.249617 5.394006 6.875240 4.511694 39 O 6.052941 6.682890 2.594366 1.648496 2.540212 40 H 6.726441 7.321516 3.479156 2.253660 3.411274 41 O 5.957977 7.035815 2.669872 1.641637 4.296847 42 H 6.362436 7.482110 2.814970 2.245401 4.418256 11 12 13 14 15 11 C 0.000000 12 C 2.616486 0.000000 13 C 5.379863 6.022922 0.000000 14 C 6.281910 7.238443 1.396533 0.000000 15 C 5.892306 5.940617 1.398365 2.396817 0.000000 16 C 7.441908 8.197909 2.424552 1.389127 2.770797 17 C 7.114040 7.073837 2.426839 2.774729 1.387384 18 C 7.808440 8.126634 2.802491 2.405048 2.402417 19 H 6.275049 7.588755 2.145861 1.083588 3.380675 20 H 5.562072 5.201455 2.153622 3.385054 1.085681 21 H 8.223701 9.157313 3.403093 2.146567 3.853825 22 H 7.687245 7.297130 3.405343 3.857603 2.145621 23 H 8.807226 9.042305 3.885461 3.387248 3.384426 24 H 2.928421 1.097524 6.427716 7.685298 6.410767 25 H 3.632849 1.087902 6.271018 7.534424 5.941457 26 C 1.527838 2.416658 6.791494 7.741788 7.149216 27 C 2.479719 1.517249 6.918118 7.989100 6.972520 28 H 6.652512 6.274362 5.974976 6.395827 5.394145 29 H 4.464511 2.668216 5.464081 6.645437 4.832450 30 H 3.249953 4.445140 3.521247 4.031038 3.989277 31 H 2.173907 3.385477 7.419467 8.241159 7.848701 32 H 2.156405 2.770141 7.356793 8.354729 7.745369 33 H 2.853331 2.153018 6.844385 7.829014 6.838001 34 H 1.090904 3.411107 5.190022 5.901446 5.802625 35 H 1.088547 3.314923 5.408602 6.267420 6.094172 36 H 6.255050 4.928117 6.263569 7.137844 5.417413 37 H 5.456143 6.077013 4.711522 4.846671 4.725443 38 H 3.432087 2.193770 7.963054 9.062212 7.959846 39 O 4.583698 4.909231 2.864742 4.033693 3.307746 40 H 5.536351 5.795211 3.039370 4.073325 3.419133 41 O 4.668547 6.212040 2.772855 3.059018 4.069736 42 H 4.342303 6.146152 3.655268 3.962976 4.913097 16 17 18 19 20 16 C 0.000000 17 C 2.403590 0.000000 18 C 1.387943 1.389065 0.000000 19 H 2.143849 3.858299 3.385042 0.000000 20 H 3.856418 2.137672 3.381174 4.283747 0.000000 21 H 1.083031 3.385467 2.145165 2.468001 4.939445 22 H 3.385828 1.082878 2.147129 4.941176 2.458611 23 H 2.146349 2.146454 1.082970 4.279542 4.273880 24 H 8.728536 7.625957 8.703342 7.980811 5.624410 25 H 8.362016 6.955863 8.108307 8.019664 5.096865 26 C 8.847666 8.331342 9.112491 7.779665 6.692518 27 C 8.953947 8.056146 8.984871 8.227820 6.367201 28 H 6.304528 5.282523 5.766568 7.087160 5.392351 29 H 7.203600 5.569409 6.732753 7.317956 4.045933 30 H 4.851359 4.816041 5.198024 4.216142 4.145075 31 H 9.320249 8.972781 9.653180 8.203424 7.486050 32 H 9.529072 8.996747 9.817974 8.351259 7.229157 33 H 8.681155 7.795415 8.666959 8.111091 6.310670 34 H 7.009316 6.924997 7.463959 5.827891 5.650117 35 H 7.533722 7.388713 8.026816 6.128767 5.812452 36 H 7.274430 5.590605 6.563370 7.930586 4.925900 37 H 5.004184 4.886408 5.024359 5.251214 5.047037 38 H 10.017630 9.028457 10.003290 9.309539 7.291152 39 O 5.182658 4.638464 5.430550 4.292943 2.993781 40 H 5.120418 4.615893 5.346313 4.352563 3.201286 41 O 4.437285 5.187834 5.336438 2.589032 4.430681 42 H 5.341218 6.081179 6.259259 3.406895 5.170744 21 22 23 24 25 21 H 0.000000 22 H 4.281022 0.000000 23 H 2.472282 2.473600 0.000000 24 H 9.699144 7.869287 9.657639 0.000000 25 H 9.361411 7.017192 8.953898 1.749964 0.000000 26 C 9.647530 8.788237 10.075900 2.661809 3.416257 27 C 9.832986 8.333313 9.881900 2.146067 2.201490 28 H 6.936347 5.195054 6.044310 7.325890 5.973232 29 H 8.199612 5.479825 7.451748 3.536685 1.963519 30 H 5.540303 5.482516 6.073587 5.228747 4.906875 31 H 10.045824 9.462949 10.589883 3.717701 4.300249 32 H 10.344840 9.455584 10.814222 2.564967 3.778292 33 H 9.525141 8.042975 9.500854 3.056212 2.539511 34 H 7.703707 7.564201 8.429135 3.918011 4.318426 35 H 8.281884 8.043852 9.068574 3.305930 4.359635 36 H 8.144271 5.264610 6.984791 5.901336 4.270001 37 H 5.504111 5.309289 5.535796 7.050779 6.201336 38 H 10.908415 9.240681 10.883716 2.512603 2.609367 39 O 6.102509 5.264769 6.474560 4.818591 5.291250 40 H 6.004396 5.225579 6.345060 5.663771 6.102669 41 O 5.006889 6.158531 6.381020 6.313287 6.864867 42 H 5.865105 7.031460 7.304935 6.160721 6.916986 26 27 28 29 30 26 C 0.000000 27 C 1.533864 0.000000 28 H 7.141660 6.405072 0.000000 29 H 4.665794 3.524899 4.263705 0.000000 30 H 4.407328 4.592693 4.276207 4.283494 0.000000 31 H 1.090118 2.189399 7.332265 5.386688 4.662534 32 H 1.092309 2.147585 8.153596 5.320839 5.320057 33 H 2.169325 1.094936 5.513854 3.251265 4.168148 34 H 2.194964 3.086117 6.185882 4.769025 2.547947 35 H 2.205008 3.361765 7.554873 5.292538 3.822777 36 H 6.478144 5.345510 2.476317 2.436989 4.931680 37 H 6.285830 6.091188 2.477496 4.930815 2.456402 38 H 2.180108 1.090993 7.143340 4.135904 5.663892 39 O 5.843578 6.075454 7.651019 5.341342 4.686576 40 H 6.795957 7.008849 8.238292 6.055331 5.452995 41 O 6.175612 6.882068 7.921266 6.808342 4.121639 42 H 5.801175 6.688937 8.405786 7.101863 4.363159 31 32 33 34 35 31 H 0.000000 32 H 1.757123 0.000000 33 H 2.455840 3.046991 0.000000 34 H 2.381729 3.013245 3.095631 0.000000 35 H 2.802627 2.364390 3.891168 1.742268 0.000000 36 H 6.922852 7.323983 4.643139 6.196824 7.185804 37 H 6.359811 7.317874 5.307226 4.704167 6.190844 38 H 2.623114 2.414175 1.760929 4.073074 4.198234 39 O 6.726898 6.002337 6.458697 4.965037 4.261730 40 H 7.681454 6.920782 7.389331 5.892292 5.171327 41 O 6.717294 6.481824 7.084734 4.537811 4.167869 42 H 6.289570 6.011653 6.974983 4.250613 3.672876 36 37 38 39 40 36 H 0.000000 37 H 4.279721 0.000000 38 H 5.893693 7.035802 0.000000 39 O 7.091361 6.647978 6.964771 0.000000 40 H 7.699216 7.274559 7.879231 0.959824 0.000000 41 O 8.164326 6.142135 7.893687 2.725626 3.029909 42 H 8.600668 6.555209 7.659146 3.141680 3.549476 41 42 41 O 0.000000 42 H 0.959649 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3831522 0.2161810 0.1609910 Leave Link 202 at Mon Mar 5 18:50:49 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.4243932187 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032909726 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.4211022461 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20551 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.10% GePol: Cavity surface area = 391.333 Ang**2 GePol: Cavity volume = 491.079 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152769425 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.4058253036 Hartrees. Leave Link 301 at Mon Mar 5 18:50:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44935 LenP2D= 97139. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.86D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 18:50:52 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 18:50:52 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000024 0.000032 Rot= 1.000000 0.000005 0.000002 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46566521942 Leave Link 401 at Mon Mar 5 18:51:01 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 2211 61. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-13 for 2010 2002. E= -1479.00710120835 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00710120835 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 3.17D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.730 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.83D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00714708982 Delta-E= -0.000045881468 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00714708982 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-07 BMatP= 3.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.21D-04 DE=-4.59D-05 OVMax= 4.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00715003825 Delta-E= -0.000002948426 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00715003825 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 9.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-01 0.152D+00 0.879D+00 Coeff: -0.309D-01 0.152D+00 0.879D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=4.50D-05 DE=-2.95D-06 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 1.13D+00 9.51D-01 E= -1479.00715016589 Delta-E= -0.000000127645 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00715016589 IErMin= 4 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.111D+00 0.513D+00 0.596D+00 Coeff: 0.198D-02-0.111D+00 0.513D+00 0.596D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=3.00D-05 DE=-1.28D-07 OVMax= 8.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.11D+00 6.51D-01 E= -1479.00715026930 Delta-E= -0.000000103407 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00715026930 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.564D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.320D-02-0.564D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.96D-06 DE=-1.03D-07 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.93D-01 8.22D-01 E= -1479.00715027240 Delta-E= -0.000000003103 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00715027240 IErMin= 6 ErrMin= 6.05D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.351D-02 0.365D-01 0.288D+00 0.684D+00 Coeff: 0.114D-02-0.130D-01 0.351D-02 0.365D-01 0.288D+00 0.684D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.84D-06 DE=-3.10D-09 OVMax= 4.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.95D-01 8.65D-01 CP: 9.22D-01 E= -1479.00715027301 Delta-E= -0.000000000609 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00715027301 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.303D-02-0.156D-01-0.164D-01 0.127D-01 0.236D+00 Coeff-Com: 0.780D+00 Coeff: -0.133D-04 0.303D-02-0.156D-01-0.164D-01 0.127D-01 0.236D+00 Coeff: 0.780D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.39D-07 DE=-6.09D-10 OVMax= 2.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.99D-01 8.80D-01 CP: 1.00D+00 9.19D-01 E= -1479.00715027310 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 9.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00715027310 IErMin= 8 ErrMin= 9.65D-08 ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.254D-02-0.855D-02-0.113D-01-0.126D-01 0.763D-01 Coeff-Com: 0.399D+00 0.555D+00 Coeff: -0.866D-04 0.254D-02-0.855D-02-0.113D-01-0.126D-01 0.763D-01 Coeff: 0.399D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=1.40D-07 DE=-8.87D-11 OVMax= 7.96D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00715027 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736787262D+03 PE=-7.594393939180D+03 EE= 2.584244176341D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 19:07:10 2018, MaxMem= 3087007744 cpu: 11575.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 19:07:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49004119D+02 Leave Link 801 at Mon Mar 5 19:07:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 19:07:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 19:07:11 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 19:07:11 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 19:07:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44935 LenP2D= 97139. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 19:07:34 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 19:07:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 19:12:22 2018, MaxMem= 3087007744 cpu: 3450.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.96721109D-01-1.68680853D-01 1.63330573D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000042661 -0.000108945 -0.000141413 2 6 -0.000069358 0.000041225 -0.000047958 3 6 -0.000379128 0.000371501 -0.000032238 4 6 0.000156022 -0.000224281 -0.000105086 5 6 -0.000421856 0.000436366 -0.000012728 6 6 0.000128147 -0.000171654 -0.000078766 7 6 -0.000171432 0.000150454 -0.000066758 8 8 0.000008027 -0.000023738 -0.000094941 9 14 0.000066571 0.000040876 0.000023546 10 1 0.000005858 -0.000006477 -0.000011043 11 6 -0.000004144 -0.000036146 -0.000057984 12 6 0.000064501 -0.000111415 0.000106176 13 6 0.000076344 -0.000026452 0.000045958 14 6 0.000044721 0.000018956 0.000021048 15 6 0.000129277 -0.000099177 0.000084300 16 6 0.000065213 -0.000000684 0.000037054 17 6 0.000150661 -0.000119181 0.000099935 18 6 0.000116461 -0.000071142 0.000073141 19 1 0.000001178 0.000007134 -0.000000018 20 1 0.000011790 -0.000011765 0.000008451 21 1 0.000003849 0.000003383 0.000001307 22 1 0.000014936 -0.000015506 0.000009897 23 1 0.000010747 -0.000007201 0.000006802 24 1 0.000018345 -0.000005175 0.000017061 25 1 -0.000000324 -0.000020361 0.000019588 26 6 -0.000007952 -0.000059548 -0.000037773 27 6 -0.000032078 -0.000160405 0.000081777 28 1 -0.000017009 0.000015500 -0.000004625 29 1 -0.000047201 0.000050330 -0.000006326 30 1 0.000041111 -0.000031301 -0.000005573 31 1 -0.000004524 -0.000004272 -0.000010695 32 1 0.000003417 0.000001659 0.000001176 33 1 -0.000012620 -0.000015676 0.000002159 34 1 -0.000001835 -0.000002493 -0.000005623 35 1 0.000000207 -0.000001622 -0.000005062 36 1 -0.000067982 0.000050322 -0.000005909 37 1 0.000036784 -0.000021978 -0.000013885 38 1 -0.000002581 -0.000016937 0.000014864 39 8 0.000055015 0.000062869 0.000075821 40 1 0.000006350 0.000004715 0.000009776 41 8 -0.000014604 0.000108789 0.000006182 42 1 -0.000003565 0.000009456 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436366 RMS 0.000095259 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 19:12:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 300 Point Number: 283 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448711 -0.304463 -1.276871 2 6 1.539781 -0.379855 0.555534 3 6 2.475571 0.358226 1.278448 4 6 0.672854 -1.219611 1.256989 5 6 2.548579 0.255503 2.661314 6 6 0.757550 -1.336368 2.635979 7 6 1.696519 -0.599042 3.343435 8 8 -0.331270 -0.529819 -1.242575 9 14 -1.647675 0.385002 -1.310408 10 1 1.167134 0.952710 -1.833817 11 6 1.519341 -1.960466 -2.103694 12 6 3.298568 -0.100617 -1.633255 13 6 -2.295399 0.939469 0.341925 14 6 -3.464592 0.412622 0.894850 15 6 -1.594362 1.900501 1.077038 16 6 -3.920256 0.832151 2.138248 17 6 -2.043582 2.322908 2.319861 18 6 -3.210175 1.788021 2.851328 19 1 -4.025665 -0.329742 0.339642 20 1 -0.682139 2.327510 0.671804 21 1 -4.830787 0.415116 2.550522 22 1 -1.486116 3.067575 2.874233 23 1 -3.564662 2.117126 3.820272 24 1 3.342808 0.260171 -2.668839 25 1 3.816894 0.639714 -1.027631 26 6 2.960067 -2.361812 -2.415977 27 6 3.894029 -1.494353 -1.562765 28 1 1.757570 -0.684088 4.420876 29 1 3.150530 1.035506 0.776451 30 1 -0.082602 -1.773719 0.717848 31 1 3.118930 -3.426119 -2.241711 32 1 3.174491 -2.170696 -3.469844 33 1 3.894685 -1.848696 -0.526751 34 1 1.033015 -2.640252 -1.402661 35 1 0.875233 -1.917742 -2.980184 36 1 3.275831 0.846772 3.202888 37 1 0.078665 -1.997906 3.158676 38 1 4.921772 -1.547242 -1.924996 39 8 -1.230463 1.705409 -2.204836 40 1 -1.888097 2.398982 -2.292785 41 8 -2.894000 -0.442589 -1.986232 42 1 -2.679909 -1.035863 -2.709501 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.44180 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. Point Number284 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 19:12:22 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.448946 -0.305097 -1.277682 2 6 0 1.538714 -0.379283 0.554673 3 6 0 2.470144 0.363816 1.278012 4 6 0 0.675159 -1.222916 1.255548 5 6 0 2.542373 0.261972 2.660991 6 6 0 0.759318 -1.338904 2.634631 7 6 0 1.694090 -0.596741 3.342610 8 8 0 -0.331177 -0.530089 -1.243621 9 14 0 -1.647251 0.385260 -1.310254 10 1 0 1.168127 0.951666 -1.835848 11 6 0 1.519277 -1.960998 -2.104565 12 6 0 3.299485 -0.102308 -1.631662 13 6 0 -2.294282 0.939061 0.342584 14 6 0 -3.463942 0.412900 0.895166 15 6 0 -1.592440 1.899048 1.078294 16 6 0 -3.919308 0.832115 2.138778 17 6 0 -2.041355 2.321138 2.321335 18 6 0 -3.208448 1.786973 2.852431 19 1 0 -4.025617 -0.328673 0.339514 20 1 0 -0.679823 2.325502 0.673361 21 1 0 -4.830216 0.415623 2.550768 22 1 0 -1.483270 3.065005 2.876158 23 1 0 -3.562708 2.115844 3.821538 24 1 0 3.346007 0.259662 -2.666714 25 1 0 3.817532 0.636485 -1.023926 26 6 0 2.959927 -2.362673 -2.416534 27 6 0 3.893554 -1.496697 -1.561548 28 1 0 1.754681 -0.681175 4.420123 29 1 0 3.141925 1.044477 0.776170 30 1 0 -0.077384 -1.780511 0.715886 31 1 0 3.118156 -3.427282 -2.243522 32 1 0 3.175118 -2.170300 -3.470023 33 1 0 3.892497 -1.851825 -0.525790 34 1 0 1.032691 -2.640748 -1.403663 35 1 0 0.875251 -1.918035 -2.981101 36 1 0 3.266052 0.857159 3.203052 37 1 0 0.083243 -2.003521 3.157016 38 1 0 4.921747 -1.550203 -1.922413 39 8 0 -1.229833 1.706095 -2.203992 40 1 0 -1.887157 2.400070 -2.291084 41 8 0 -2.894169 -0.441384 -1.986166 42 1 0 -2.680534 -1.034261 -2.709895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836052 0.000000 3 C 2.832289 1.393907 0.000000 4 C 2.803282 1.395947 2.395871 0.000000 5 C 4.126777 2.419734 1.388604 2.768872 0.000000 6 C 4.104940 2.419619 2.768862 1.386509 2.396410 7 C 4.635973 2.800717 2.405721 2.405440 1.386209 8 O 1.794609 2.598672 3.873642 2.781828 4.912295 9 Si 3.172396 3.769994 4.863387 3.816171 5.773988 10 H 1.403518 2.761042 3.425922 3.811634 4.752451 11 C 1.852212 3.094147 4.213162 3.542267 5.357130 12 C 1.894972 2.820831 3.061254 4.059412 4.374104 13 C 4.264381 4.058925 4.889344 3.784868 5.406171 14 C 5.419710 5.076422 5.946626 4.465191 6.262327 15 C 4.433836 3.907569 4.347575 3.862652 4.720341 16 C 6.464023 5.810927 6.464157 5.110027 6.507771 17 C 5.659702 4.819778 5.027251 4.590824 5.036476 18 C 6.567032 5.701570 6.062225 5.166417 5.952664 19 H 5.708478 5.568719 6.599639 4.871969 6.991180 20 H 3.906184 3.500265 3.759801 3.842679 4.311771 21 H 7.389475 6.721573 7.410658 5.888256 7.375013 22 H 6.099989 5.136614 5.047769 5.066701 4.910100 23 H 7.548488 6.551532 6.777495 5.974206 6.485038 24 H 2.418099 3.748586 4.042134 4.971480 5.387975 25 H 2.561477 2.952418 2.681179 4.304402 3.917257 26 C 2.795293 3.844704 4.617716 4.472515 5.731001 27 C 2.734336 3.357421 3.681128 4.285913 4.769533 28 H 5.718381 3.883231 3.387736 3.387239 2.145817 29 H 2.984264 2.155560 1.080015 3.384643 2.127046 30 H 2.912189 2.145041 3.376985 1.080957 3.849454 31 H 3.669761 4.428864 5.214744 4.803224 6.164120 32 H 3.356339 4.699334 5.427944 5.429397 6.626134 33 H 2.988084 2.979274 3.191529 3.730946 4.055434 34 H 2.375796 3.034034 4.276103 3.034713 5.217886 35 H 2.415022 3.912754 5.088278 4.297956 6.274148 36 H 4.972895 3.395054 2.140709 3.851261 1.082492 37 H 4.941289 3.395399 3.851265 2.138993 3.380210 38 H 3.745172 4.353380 4.462796 5.314138 5.472933 39 O 3.475457 4.429886 5.255083 4.916962 6.323218 40 H 4.412992 5.249737 5.989228 5.680677 6.979631 41 O 4.402633 5.109812 6.330803 4.884630 7.186569 42 H 4.431199 5.374799 6.662395 5.198173 7.602986 6 7 8 9 10 6 C 0.000000 7 C 1.387745 0.000000 8 O 4.109039 5.013946 0.000000 9 Si 4.932184 5.811887 1.604480 0.000000 10 H 5.039745 5.430527 2.189577 2.919490 0.000000 11 C 4.839888 5.618137 2.492570 4.020293 2.946036 12 C 5.116920 5.250251 3.676313 4.981087 2.386470 13 C 4.446018 5.221681 2.920313 1.859359 4.090721 14 C 4.891880 5.797814 3.908689 2.857448 5.404144 15 C 4.293866 4.707161 3.589258 2.828377 4.124377 16 C 5.181577 5.916170 5.115750 4.154244 6.457085 17 C 4.619289 4.848769 4.874742 4.134172 5.427559 18 C 5.055859 5.473321 5.515895 4.661553 6.467775 19 H 5.402197 6.465716 4.024396 2.981284 5.774638 20 H 4.398360 4.615176 3.456989 2.938569 3.405653 21 H 5.859035 6.649696 5.960965 5.003966 7.450494 22 H 4.947924 4.870480 5.587897 4.973326 5.805094 23 H 5.658970 5.934763 6.565028 5.744492 7.466066 24 H 6.111517 6.290805 4.021267 5.175750 2.431536 25 H 5.161383 5.009639 4.315199 5.478043 2.788889 26 C 5.604021 6.155371 3.945308 5.477324 3.812163 27 C 5.239872 5.449617 4.345545 5.857084 3.673918 28 H 2.147402 1.082514 6.037518 6.748900 6.492102 29 H 3.848532 3.372897 4.315235 5.265353 3.275230 30 H 2.139315 3.382175 2.338297 3.355636 3.940487 31 H 5.807049 6.422211 4.614264 6.173781 4.810821 32 H 6.617712 7.147132 4.465564 5.869475 4.055270 33 H 4.479750 4.623067 4.483491 6.025674 4.122864 34 H 4.251747 5.209848 2.518061 4.043210 3.620852 35 H 5.646706 6.511960 2.529961 3.802620 3.103638 36 H 3.380756 2.145779 5.885356 6.688286 5.459005 37 H 1.082441 2.146695 4.659222 5.353260 5.902440 38 H 6.175525 6.248786 5.393941 6.875500 4.511818 39 O 6.053182 6.679608 2.594304 1.648517 2.540651 40 H 6.726547 7.317425 3.479093 2.253673 3.411727 41 O 5.958631 7.033641 2.669863 1.641646 4.297143 42 H 6.363124 7.480747 2.814894 2.245375 4.418152 11 12 13 14 15 11 C 0.000000 12 C 2.616774 0.000000 13 C 5.379787 6.022650 0.000000 14 C 6.282217 7.238387 1.396531 0.000000 15 C 5.891801 5.939715 1.398365 2.396809 0.000000 16 C 7.442153 8.197581 2.424554 1.389126 2.770792 17 C 7.113605 7.072753 2.426842 2.774723 1.387385 18 C 7.808359 8.125863 2.802497 2.405045 2.402417 19 H 6.275655 7.589064 2.145852 1.083586 3.380664 20 H 5.561204 5.200219 2.153627 3.385050 1.085681 21 H 8.224142 9.157129 3.403091 2.146562 3.853820 22 H 7.686585 7.295687 3.405346 3.857598 2.145622 23 H 8.807151 9.041420 3.885466 3.387245 3.384427 24 H 2.929895 1.097507 6.428866 7.686734 6.411001 25 H 3.632723 1.087902 6.270021 7.533443 5.939796 26 C 1.527789 2.416728 6.791236 7.741915 7.148435 27 C 2.479442 1.517285 6.917221 7.988414 6.971081 28 H 6.653188 6.272608 5.970392 6.391897 5.387818 29 H 4.468165 2.671628 5.454489 6.637057 4.820350 30 H 3.246051 4.441913 3.528465 4.038808 3.995733 31 H 2.173870 3.385662 7.419392 8.241503 7.848182 32 H 2.156408 2.769771 7.356523 8.354934 7.744442 33 H 2.852477 2.153004 6.842466 7.827215 6.835690 34 H 1.090912 3.410867 5.189717 5.901618 5.801825 35 H 1.088545 3.315834 5.408865 6.267959 6.094121 36 H 6.258117 4.929113 6.253503 7.128571 5.404171 37 H 5.454194 6.073735 4.715129 4.851555 4.728535 38 H 3.432016 2.193780 7.962268 9.061584 7.958404 39 O 4.584219 4.910459 2.864688 4.033407 3.307887 40 H 5.536921 5.796378 3.039162 4.072749 3.419150 41 O 4.669234 6.213050 2.772828 3.058843 4.069771 42 H 4.343234 6.147500 3.655245 3.962886 4.913108 16 17 18 19 20 16 C 0.000000 17 C 2.403586 0.000000 18 C 1.387940 1.389065 0.000000 19 H 2.143848 3.858291 3.385038 0.000000 20 H 3.856412 2.137664 3.381169 4.283741 0.000000 21 H 1.083031 3.385465 2.145166 2.467996 4.939439 22 H 3.385825 1.082879 2.147130 4.941169 2.458599 23 H 2.146348 2.146455 1.082971 4.279538 4.273874 24 H 8.729562 7.625876 8.703707 7.982755 5.624154 25 H 8.360601 6.953803 8.106426 8.019069 5.095072 26 C 8.847678 8.330564 9.112102 7.780152 6.691353 27 C 8.953021 8.054550 8.983547 8.227489 6.365516 28 H 6.299899 5.275289 5.760386 7.084311 5.385641 29 H 7.194637 5.557318 6.722305 7.310941 4.032040 30 H 4.859096 4.822673 5.205317 4.223509 4.150190 31 H 9.320564 8.972335 9.653140 8.204080 7.485143 32 H 9.529114 8.995801 9.817502 8.351930 7.227755 33 H 8.679156 7.792967 8.664678 8.109579 6.308259 34 H 7.009420 6.924282 7.463666 5.828451 5.648926 35 H 7.534208 7.388708 8.027065 6.129524 5.812138 36 H 7.263794 5.575771 6.550315 7.923035 4.911750 37 H 5.009796 4.890292 5.029497 5.256060 5.048886 38 H 10.016634 9.026708 10.001797 9.309337 7.289493 39 O 5.182351 4.638473 5.430366 4.292564 2.994217 40 H 5.119745 4.615670 5.345787 4.351906 3.201742 41 O 4.437102 5.187812 5.336326 2.588757 4.430810 42 H 5.341119 6.081162 6.259195 3.406757 5.170810 21 22 23 24 25 21 H 0.000000 22 H 4.281023 0.000000 23 H 2.472284 2.473603 0.000000 24 H 9.700365 7.868628 9.657804 0.000000 25 H 9.360062 7.014760 8.951813 1.750167 0.000000 26 C 9.647763 8.787165 10.075486 2.662385 3.416108 27 C 9.832206 8.331422 9.880481 2.146158 2.201200 28 H 6.932411 5.186715 6.037900 7.323985 5.969024 29 H 8.191440 5.466709 7.441384 3.537095 1.965515 30 H 5.547901 5.488380 6.080637 5.227227 4.902977 31 H 10.046380 9.462243 10.589861 3.718140 4.300087 32 H 10.345158 9.454259 10.813704 2.565000 3.778112 33 H 9.523248 8.040357 9.498513 3.056237 2.538789 34 H 7.704065 7.563237 8.428855 3.919070 4.317383 35 H 8.282505 8.043681 9.068824 3.308449 4.360404 36 H 8.134494 5.247618 6.971282 5.900640 4.268509 37 H 5.510161 5.312514 5.541094 7.048650 6.196355 38 H 10.907548 9.238543 10.882043 2.512479 2.609248 39 O 6.102116 5.264864 6.474350 4.821265 5.292685 40 H 6.003595 5.225481 6.344478 5.666433 6.104048 41 O 5.006647 6.158539 6.380893 6.316202 6.865467 42 H 5.864970 7.031459 7.304863 6.164033 6.918002 26 27 28 29 30 26 C 0.000000 27 C 1.533811 0.000000 28 H 7.142824 6.404705 0.000000 29 H 4.672810 3.533757 4.263884 0.000000 30 H 4.401843 4.586459 4.276257 4.283473 0.000000 31 H 1.090120 2.189404 7.335144 5.395900 4.656332 32 H 1.092316 2.147596 8.154112 5.325979 5.315312 33 H 2.169232 1.094949 5.513868 3.262978 4.160144 34 H 2.194873 3.085177 6.186896 4.772989 2.542590 35 H 2.205065 3.361964 7.555219 5.294466 3.820228 36 H 6.483886 5.351244 2.476283 2.437263 4.931720 37 H 6.282416 6.086065 2.477447 4.930948 2.456553 38 H 2.180138 1.090994 7.142359 4.145176 5.657294 39 O 5.844154 6.076158 7.647567 5.332108 4.691508 40 H 6.796594 7.009539 8.233915 6.044613 5.458425 41 O 6.176326 6.882381 7.918955 6.802405 4.126576 42 H 5.802201 6.689632 8.404342 7.097523 4.366836 31 32 33 34 35 31 H 0.000000 32 H 1.757143 0.000000 33 H 2.456069 3.047059 0.000000 34 H 2.381840 3.013496 3.093792 0.000000 35 H 2.802226 2.364755 3.890592 1.742243 0.000000 36 H 6.931341 7.328282 4.651375 6.200409 7.187585 37 H 6.356383 7.314722 5.300612 4.701841 6.189593 38 H 2.622876 2.414608 1.760934 4.072240 4.198838 39 O 6.727416 6.002738 6.458593 4.965339 4.262581 40 H 7.682022 6.921331 7.389133 5.892612 5.172336 41 O 6.717876 6.482841 7.083846 4.538364 4.168804 42 H 6.290378 6.013073 6.974487 4.251481 3.673993 36 37 38 39 40 36 H 0.000000 37 H 4.279706 0.000000 38 H 5.899755 7.029738 0.000000 39 O 7.083064 6.650250 6.965967 0.000000 40 H 7.689062 7.277079 7.880466 0.959824 0.000000 41 O 8.158586 6.144720 7.894434 2.725643 3.030002 42 H 8.596645 6.557330 7.660353 3.141659 3.549575 41 42 41 O 0.000000 42 H 0.959649 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3832391 0.2162472 0.1610601 Leave Link 202 at Mon Mar 5 19:12:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.5689855572 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032916984 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.5656938587 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3486 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.80D-10 GePol: Maximum weight of points = 0.20548 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.02% GePol: Cavity surface area = 391.346 Ang**2 GePol: Cavity volume = 491.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152762191 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.5504176396 Hartrees. Leave Link 301 at Mon Mar 5 19:12:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44937 LenP2D= 97157. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.87D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 19:12:26 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 19:12:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000009 -0.000022 0.000032 Rot= 1.000000 0.000006 0.000001 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46571848678 Leave Link 401 at Mon Mar 5 19:12:35 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3383. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2002 983. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-13 for 2089 2002. E= -1479.00713856384 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00713856384 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.73D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00718430236 Delta-E= -0.000045738522 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00718430236 IErMin= 2 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 3.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.20D-04 DE=-4.57D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.10D+00 E= -1479.00718723978 Delta-E= -0.000002937411 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00718723978 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.150D+00 0.881D+00 Coeff: -0.306D-01 0.150D+00 0.881D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=4.49D-05 DE=-2.94D-06 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 1.13D+00 9.50D-01 E= -1479.00718736591 Delta-E= -0.000000126132 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00718736591 IErMin= 4 ErrMin= 9.25D-06 ErrMax= 9.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.111D+00 0.515D+00 0.594D+00 Coeff: 0.199D-02-0.111D+00 0.515D+00 0.594D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=3.02D-05 DE=-1.26D-07 OVMax= 8.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-07 CP: 1.00D+00 1.12D+00 1.11D+00 6.48D-01 E= -1479.00718746814 Delta-E= -0.000000102230 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00718746814 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.564D-01 0.126D+00 0.223D+00 0.704D+00 Coeff: 0.320D-02-0.564D-01 0.126D+00 0.223D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.89D-06 DE=-1.02D-07 OVMax= 1.61D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.90D-01 8.23D-01 E= -1479.00718747152 Delta-E= -0.000000003380 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00718747152 IErMin= 6 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.129D-01 0.335D-02 0.361D-01 0.287D+00 0.685D+00 Coeff: 0.114D-02-0.129D-01 0.335D-02 0.361D-01 0.287D+00 0.685D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.90D-06 DE=-3.38D-09 OVMax= 4.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.94D-01 8.65D-01 CP: 9.23D-01 E= -1479.00718747188 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00718747188 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04 0.308D-02-0.157D-01-0.165D-01 0.119D-01 0.234D+00 Coeff-Com: 0.783D+00 Coeff: -0.177D-04 0.308D-02-0.157D-01-0.165D-01 0.119D-01 0.234D+00 Coeff: 0.783D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.76D-07 DE=-3.63D-10 OVMax= 2.16D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.80D-01 CP: 1.00D+00 9.19D-01 E= -1479.00718747199 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00718747199 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-04 0.253D-02-0.856D-02-0.112D-01-0.124D-01 0.762D-01 Coeff-Com: 0.399D+00 0.555D+00 Coeff: -0.864D-04 0.253D-02-0.856D-02-0.112D-01-0.124D-01 0.762D-01 Coeff: 0.399D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=1.43D-07 DE=-1.11D-10 OVMax= 7.60D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00718747 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473736891434D+03 PE=-7.594684294131D+03 EE= 2.584389797586D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 19:28:45 2018, MaxMem= 3087007744 cpu: 11587.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 19:28:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49328880D+02 Leave Link 801 at Mon Mar 5 19:28:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 19:28:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 19:28:46 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 19:28:47 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 19:28:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44937 LenP2D= 97157. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 19:29:09 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 19:29:09 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 19:33:59 2018, MaxMem= 3087007744 cpu: 3468.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97072391D-01-1.68990007D-01 1.63304703D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000042283 -0.000111678 -0.000141749 2 6 -0.000065660 0.000043866 -0.000048003 3 6 -0.000372587 0.000377724 -0.000040757 4 6 0.000159985 -0.000218029 -0.000101102 5 6 -0.000421522 0.000436240 -0.000015558 6 6 0.000133583 -0.000158903 -0.000084004 7 6 -0.000169826 0.000157142 -0.000066310 8 8 0.000007316 -0.000024946 -0.000094344 9 14 0.000066931 0.000040434 0.000023961 10 1 0.000005808 -0.000006394 -0.000010975 11 6 -0.000004212 -0.000036289 -0.000059396 12 6 0.000064088 -0.000111861 0.000106779 13 6 0.000075906 -0.000026183 0.000045843 14 6 0.000044138 0.000019423 0.000020961 15 6 0.000128876 -0.000099638 0.000084340 16 6 0.000065255 -0.000000546 0.000037336 17 6 0.000151429 -0.000120458 0.000100615 18 6 0.000117180 -0.000072396 0.000073910 19 1 0.000001130 0.000007272 -0.000000001 20 1 0.000011658 -0.000011522 0.000008228 21 1 0.000003867 0.000003439 0.000001315 22 1 0.000015001 -0.000015700 0.000009938 23 1 0.000010846 -0.000007385 0.000006871 24 1 0.000018375 -0.000005258 0.000017146 25 1 -0.000000735 -0.000019839 0.000019976 26 6 -0.000007653 -0.000059090 -0.000038723 27 6 -0.000032585 -0.000160706 0.000082260 28 1 -0.000017566 0.000015615 -0.000004942 29 1 -0.000056129 0.000036711 -0.000000124 30 1 0.000037886 -0.000034804 -0.000007824 31 1 -0.000004474 -0.000004222 -0.000010871 32 1 0.000003488 0.000001787 0.000001271 33 1 -0.000012725 -0.000015757 0.000001971 34 1 -0.000001819 -0.000002519 -0.000005838 35 1 0.000000286 -0.000001598 -0.000005195 36 1 -0.000067940 0.000050832 -0.000005498 37 1 0.000027889 -0.000033739 -0.000007276 38 1 -0.000002786 -0.000016979 0.000015037 39 8 0.000056589 0.000062400 0.000076457 40 1 0.000006572 0.000004646 0.000009864 41 8 -0.000014602 0.000109479 0.000005996 42 1 -0.000003544 0.000009428 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436240 RMS 0.000095229 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 19:33:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 300 Point Number: 284 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.448946 -0.305097 -1.277682 2 6 1.538714 -0.379283 0.554673 3 6 2.470144 0.363816 1.278012 4 6 0.675159 -1.222916 1.255548 5 6 2.542373 0.261972 2.660991 6 6 0.759318 -1.338904 2.634631 7 6 1.694090 -0.596741 3.342610 8 8 -0.331177 -0.530089 -1.243621 9 14 -1.647251 0.385260 -1.310254 10 1 1.168127 0.951666 -1.835848 11 6 1.519277 -1.960998 -2.104565 12 6 3.299485 -0.102308 -1.631662 13 6 -2.294282 0.939061 0.342584 14 6 -3.463942 0.412900 0.895166 15 6 -1.592440 1.899048 1.078294 16 6 -3.919308 0.832115 2.138778 17 6 -2.041355 2.321138 2.321335 18 6 -3.208448 1.786973 2.852431 19 1 -4.025617 -0.328673 0.339514 20 1 -0.679823 2.325502 0.673361 21 1 -4.830216 0.415623 2.550768 22 1 -1.483270 3.065005 2.876158 23 1 -3.562708 2.115844 3.821538 24 1 3.346007 0.259662 -2.666714 25 1 3.817532 0.636485 -1.023926 26 6 2.959927 -2.362673 -2.416534 27 6 3.893554 -1.496697 -1.561548 28 1 1.754681 -0.681175 4.420123 29 1 3.141925 1.044477 0.776170 30 1 -0.077384 -1.780511 0.715886 31 1 3.118156 -3.427282 -2.243522 32 1 3.175118 -2.170300 -3.470023 33 1 3.892497 -1.851825 -0.525790 34 1 1.032691 -2.640748 -1.403663 35 1 0.875251 -1.918035 -2.981101 36 1 3.266052 0.857159 3.203052 37 1 0.083243 -2.003521 3.157016 38 1 4.921747 -1.550203 -1.922413 39 8 -1.229833 1.706095 -2.203992 40 1 -1.887157 2.400070 -2.291084 41 8 -2.894169 -0.441384 -1.986166 42 1 -2.680534 -1.034261 -2.709895 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.55331 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. Point Number285 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 19:33:59 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449178 -0.305745 -1.278495 2 6 0 1.537644 -0.378700 0.553811 3 6 0 2.464729 0.369342 1.277545 4 6 0 0.677471 -1.226179 1.254123 5 6 0 2.536140 0.268455 2.660644 6 6 0 0.761094 -1.341395 2.633298 7 6 0 1.691628 -0.594359 3.341784 8 8 0 -0.331089 -0.530375 -1.244661 9 14 0 -1.646826 0.385516 -1.310097 10 1 0 1.169116 0.950608 -1.837879 11 6 0 1.519212 -1.961533 -2.105455 12 6 0 3.300393 -0.104003 -1.630058 13 6 0 -2.293171 0.938656 0.343241 14 6 0 -3.463299 0.413184 0.895482 15 6 0 -1.590522 1.897592 1.079549 16 6 0 -3.918358 0.832078 2.139313 17 6 0 -2.039115 2.319348 2.322820 18 6 0 -3.206704 1.785905 2.853549 19 1 0 -4.025581 -0.327591 0.339383 20 1 0 -0.677524 2.323504 0.674904 21 1 0 -4.829645 0.416134 2.551018 22 1 0 -1.480402 3.062405 2.878098 23 1 0 -3.560728 2.114531 3.822826 24 1 0 3.349208 0.259145 -2.664573 25 1 0 3.818117 0.633273 -1.020204 26 6 0 2.959792 -2.363529 -2.417101 27 6 0 3.893072 -1.499042 -1.560322 28 1 0 1.751750 -0.678170 4.419371 29 1 0 3.133439 1.053099 0.775814 30 1 0 -0.072113 -1.787328 0.713937 31 1 0 3.117391 -3.428438 -2.245359 32 1 0 3.175761 -2.169882 -3.470206 33 1 0 3.890286 -1.854965 -0.524825 34 1 0 1.032361 -2.641258 -1.404701 35 1 0 0.875280 -1.918318 -2.982044 36 1 0 3.256242 0.867530 3.203177 37 1 0 0.087914 -2.009255 3.155371 38 1 0 4.921717 -1.553168 -1.919808 39 8 0 -1.229184 1.706776 -2.203139 40 1 0 -1.886188 2.401163 -2.289366 41 8 0 -2.894339 -0.440171 -1.986104 42 1 0 -2.681159 -1.032660 -2.710284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835890 0.000000 3 C 2.832035 1.393859 0.000000 4 C 2.803014 1.395907 2.395940 0.000000 5 C 4.126501 2.419618 1.388611 2.768914 0.000000 6 C 4.104651 2.419521 2.768946 1.386504 2.396488 7 C 4.635630 2.800539 2.405720 2.405419 1.386218 8 O 1.794703 2.598012 3.871384 2.783030 4.910249 9 Si 3.172394 3.768159 4.858090 3.817739 5.768682 10 H 1.403484 2.760987 3.423791 3.813213 4.750873 11 C 1.852135 3.094737 4.215645 3.540627 5.359356 12 C 1.895070 2.819933 3.062114 4.056785 4.374121 13 C 4.264239 4.056465 4.882075 3.786941 5.398312 14 C 5.419914 5.074766 5.940490 4.467898 6.255399 15 C 4.433378 3.904270 4.338181 3.864222 4.709914 16 C 6.464247 5.809282 6.457598 5.112888 6.500000 17 C 5.659396 4.816851 5.017941 4.592680 5.025260 18 C 6.567041 5.699399 6.054387 5.168910 5.943074 19 H 5.708853 5.567590 6.594694 4.874721 6.985679 20 H 3.905327 3.496218 3.749091 3.843404 4.300468 21 H 7.389851 6.720340 7.404851 5.891303 7.368081 22 H 6.099520 5.133431 5.037700 5.068102 4.897555 23 H 7.548535 6.549509 6.769807 5.976697 6.475374 24 H 2.418766 3.747880 4.041626 4.969965 5.386938 25 H 2.561316 2.949943 2.679732 4.300440 3.914741 26 C 2.795148 3.845565 4.622129 4.469949 5.735008 27 C 2.734228 3.357494 3.685717 4.282015 4.773036 28 H 5.718035 3.883050 3.387726 3.387209 2.145807 29 H 2.983853 2.155434 1.080014 3.384623 2.127209 30 H 2.911906 2.145038 3.377046 1.081001 3.849532 31 H 3.670010 4.430785 5.221106 4.800993 6.170392 32 H 3.355547 4.699412 5.430871 5.426907 6.628871 33 H 2.987826 2.979553 3.198170 3.725884 4.060769 34 H 2.375771 3.034839 4.278999 3.032778 5.220615 35 H 2.414919 3.912981 5.089581 4.296894 6.275378 36 H 4.972668 3.394968 2.140734 3.851297 1.082487 37 H 4.941068 3.395371 3.851390 2.139049 3.380315 38 H 3.745113 4.353172 4.467202 5.309838 5.476297 39 O 3.475461 4.427789 5.248703 4.918355 6.316868 40 H 4.412922 5.247277 5.981775 5.682101 6.971946 41 O 4.402831 5.108563 6.326636 4.886175 7.182237 42 H 4.431491 5.374037 6.659471 5.199458 7.599998 6 7 8 9 10 6 C 0.000000 7 C 1.387772 0.000000 8 O 4.109646 5.013079 0.000000 9 Si 4.932612 5.809081 1.604462 0.000000 10 H 5.040951 5.430364 2.189940 2.920173 0.000000 11 C 4.838915 5.618835 2.492549 4.020576 2.945290 12 C 5.114234 5.248599 3.676682 4.981664 2.386993 13 C 4.446519 5.217281 2.920487 1.859368 4.092048 14 C 4.893266 5.794205 3.909124 2.857432 5.405494 15 C 4.293632 4.701068 3.589309 2.828418 4.125986 16 C 5.183173 5.912072 5.116253 4.154239 6.458676 17 C 4.619373 4.842150 4.874955 4.134208 5.429328 18 C 5.056871 5.467878 5.516306 4.661572 6.469546 19 H 5.403897 6.463131 4.024871 2.981238 5.775737 20 H 4.397319 4.608585 3.456786 2.938634 3.407198 21 H 5.861062 6.646308 5.961548 5.003947 7.452061 22 H 4.947494 4.862993 5.588034 4.973370 5.806898 23 H 5.660084 5.929311 6.565479 5.744512 7.467913 24 H 6.109624 6.289068 4.022945 5.177928 2.431943 25 H 5.156819 5.005594 4.315133 5.478231 2.790430 26 C 5.602282 6.156539 3.945247 5.477557 3.811236 27 C 5.236467 5.449354 4.345285 5.857016 3.673930 28 H 2.147399 1.082512 6.036664 6.746002 6.491960 29 H 3.848619 3.373002 4.311921 5.258101 3.271156 30 H 2.139401 3.382239 2.341603 3.361202 3.943184 31 H 5.805960 6.425027 4.614345 6.174036 4.810183 32 H 6.615873 7.147597 4.465315 5.869708 4.053218 33 H 4.475415 4.623191 4.482490 6.024617 4.123119 34 H 4.250726 5.210907 2.518023 4.043310 3.620476 35 H 5.646056 6.512304 2.529865 3.803166 3.102611 36 H 3.380809 2.145774 5.882715 6.681470 5.456669 37 H 1.082483 2.146761 4.660786 5.355805 5.904433 38 H 6.171418 6.247971 5.393876 6.875754 4.511942 39 O 6.053403 6.676267 2.594243 1.648539 2.541072 40 H 6.726624 7.313260 3.479030 2.253685 3.412159 41 O 5.959302 7.031448 2.669854 1.641656 4.297430 42 H 6.363827 7.479365 2.814812 2.245349 4.418038 11 12 13 14 15 11 C 0.000000 12 C 2.617064 0.000000 13 C 5.379728 6.022375 0.000000 14 C 6.282541 7.238326 1.396529 0.000000 15 C 5.891311 5.938804 1.398365 2.396799 0.000000 16 C 7.442411 8.197241 2.424555 1.389124 2.770784 17 C 7.113174 7.071649 2.426847 2.774717 1.387385 18 C 7.808284 8.125072 2.802503 2.405043 2.402415 19 H 6.276283 7.589373 2.145843 1.083584 3.380651 20 H 5.560359 5.198987 2.153629 3.385043 1.085680 21 H 8.224599 9.156935 3.403089 2.146558 3.853811 22 H 7.685925 7.294217 3.405349 3.857593 2.145622 23 H 8.807077 9.040510 3.885473 3.387244 3.384427 24 H 2.931367 1.097488 6.430017 7.688172 6.411232 25 H 3.632596 1.087904 6.268977 7.532417 5.938083 26 C 1.527741 2.416796 6.790989 7.742057 7.147661 27 C 2.479169 1.517322 6.916323 7.987727 6.969637 28 H 6.653905 6.270849 5.965764 6.387925 5.381426 29 H 4.471627 2.674880 5.445026 6.628783 4.808454 30 H 3.242165 4.438658 3.535746 4.046648 4.002233 31 H 2.173835 3.385846 7.419335 8.241870 7.847678 32 H 2.156411 2.769392 7.356263 8.355153 7.743518 33 H 2.851620 2.152993 6.840540 7.825407 6.833370 34 H 1.090920 3.410633 5.189436 5.901815 5.801050 35 H 1.088543 3.316742 5.409150 6.268523 6.094086 36 H 6.261185 4.930110 6.243418 7.119278 5.390913 37 H 5.452264 6.070448 4.718879 4.856586 4.731769 38 H 3.431947 2.193792 7.961480 9.060954 7.956955 39 O 4.584727 4.911661 2.864634 4.033126 3.308023 40 H 5.537481 5.797514 3.038944 4.072174 3.419150 41 O 4.669928 6.214055 2.772799 3.058671 4.069804 42 H 4.344162 6.148842 3.655220 3.962796 4.913115 16 17 18 19 20 16 C 0.000000 17 C 2.403581 0.000000 18 C 1.387937 1.389065 0.000000 19 H 2.143846 3.858284 3.385034 0.000000 20 H 3.856403 2.137656 3.381162 4.283732 0.000000 21 H 1.083031 3.385463 2.145165 2.467990 4.939430 22 H 3.385822 1.082880 2.147132 4.941162 2.458587 23 H 2.146346 2.146457 1.082971 4.279535 4.273868 24 H 8.730584 7.625782 8.704060 7.984706 5.623901 25 H 8.359133 6.951677 8.104482 8.018437 5.093237 26 C 8.847698 8.329781 9.111708 7.780661 6.690205 27 C 8.952087 8.052933 8.982202 8.227165 6.363839 28 H 6.295207 5.267949 5.754106 7.081437 5.378889 29 H 7.185806 5.545442 6.712034 7.303995 4.018402 30 H 4.866887 4.829325 5.212638 4.230961 4.155355 31 H 9.320896 8.971892 9.653104 8.204766 7.484260 32 H 9.529165 8.994847 9.817026 8.352625 7.226359 33 H 8.677139 7.790492 8.662368 8.108062 6.305858 34 H 7.009545 6.923582 7.463387 5.829036 5.647772 35 H 7.534716 7.388714 8.027329 6.130312 5.811843 36 H 7.253133 5.560900 6.537226 7.915464 4.897605 37 H 5.015552 4.894302 5.034764 5.261047 5.050882 38 H 10.015626 9.024934 10.000278 9.309141 7.287840 39 O 5.182050 4.638485 5.430189 4.292192 2.994631 40 H 5.119076 4.615446 5.345267 4.351256 3.202155 41 O 4.436924 5.187791 5.336219 2.588489 4.430928 42 H 5.341020 6.081143 6.259133 3.406620 5.170868 21 22 23 24 25 21 H 0.000000 22 H 4.281024 0.000000 23 H 2.472286 2.473608 0.000000 24 H 9.701581 7.867948 9.657952 0.000000 25 H 9.358662 7.012256 8.949660 1.750371 0.000000 26 C 9.648008 8.786081 10.075063 2.662950 3.415972 27 C 9.831420 8.329501 9.879035 2.146248 2.200935 28 H 6.928420 5.178246 6.031374 7.322069 5.964790 29 H 8.183384 5.453846 7.431204 3.537398 1.967414 30 H 5.555558 5.494250 6.087703 5.225688 4.899024 31 H 10.046957 9.461530 10.589837 3.718568 4.299944 32 H 10.345490 9.452917 10.813178 2.565015 3.777937 33 H 9.521339 8.037705 9.496135 3.056263 2.538097 34 H 7.704445 7.562283 8.428585 3.920127 4.316344 35 H 8.283152 8.043513 9.069085 3.310960 4.361161 36 H 8.124693 5.230578 6.957734 5.899937 4.267027 37 H 5.516352 5.315847 5.546503 7.046519 6.191348 38 H 10.906672 9.236370 10.880337 2.512357 2.609165 39 O 6.101729 5.264961 6.474151 4.823923 5.294052 40 H 6.002800 5.225379 6.343906 5.669073 6.105350 41 O 5.006411 6.158548 6.380772 6.319117 6.866025 42 H 5.864836 7.031457 7.304791 6.167348 6.918980 26 27 28 29 30 26 C 0.000000 27 C 1.533760 0.000000 28 H 7.144029 6.404359 0.000000 29 H 4.679552 3.542316 4.264019 0.000000 30 H 4.396345 4.580180 4.276324 4.283388 0.000000 31 H 1.090121 2.189412 7.338091 5.404805 4.650119 32 H 1.092324 2.147608 8.154658 5.330862 5.310564 33 H 2.169139 1.094962 5.513915 3.274342 4.152073 34 H 2.194784 3.084241 6.187976 4.776762 2.537260 35 H 2.205122 3.362166 7.555602 5.296235 3.817720 36 H 6.489618 5.356971 2.476249 2.437541 4.931787 37 H 6.278984 6.080897 2.477466 4.931078 2.456717 38 H 2.180168 1.090994 7.141393 4.154148 5.650643 39 O 5.844714 6.076840 7.644055 5.322963 4.696478 40 H 6.797214 7.010203 8.229461 6.034008 5.463895 41 O 6.177047 6.882692 7.916622 6.796481 4.131587 42 H 5.803231 6.690324 8.402876 7.093153 4.370576 31 32 33 34 35 31 H 0.000000 32 H 1.757163 0.000000 33 H 2.456302 3.047128 0.000000 34 H 2.381954 3.013747 3.091953 0.000000 35 H 2.801826 2.365122 3.890013 1.742220 0.000000 36 H 6.939824 7.332556 4.659612 6.204013 7.189359 37 H 6.352928 7.311558 5.293929 4.699539 6.188383 38 H 2.622634 2.415043 1.760939 4.071408 4.199444 39 O 6.727921 6.003122 6.458460 4.965631 4.263422 40 H 7.682576 6.921861 7.388902 5.892926 5.173337 41 O 6.718471 6.483871 7.082945 4.538920 4.169753 42 H 6.291191 6.014505 6.973973 4.252337 3.675119 36 37 38 39 40 36 H 0.000000 37 H 4.279776 0.000000 38 H 5.905806 7.023610 0.000000 39 O 7.074718 6.652614 6.967143 0.000000 40 H 7.678843 7.279699 7.881679 0.959824 0.000000 41 O 8.152813 6.147408 7.895181 2.725661 3.030101 42 H 8.592582 6.559528 7.661560 3.141645 3.549688 41 42 41 O 0.000000 42 H 0.959649 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3833285 0.2163135 0.1611292 Leave Link 202 at Mon Mar 5 19:34:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.7152091848 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032924020 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.7119167828 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-11 GePol: Maximum weight of points = 0.20546 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 391.354 Ang**2 GePol: Cavity volume = 491.158 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152753969 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.6966413859 Hartrees. Leave Link 301 at Mon Mar 5 19:34:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44942 LenP2D= 97172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.87D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 19:34:03 2018, MaxMem= 3087007744 cpu: 36.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 19:34:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000008 -0.000024 0.000032 Rot= 1.000000 0.000007 0.000001 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46576905816 Leave Link 401 at Mon Mar 5 19:34:13 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 3131 344. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-13 for 2609 2549. E= -1479.00717584506 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00717584506 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 3.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.61D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00722142394 Delta-E= -0.000045578878 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00722142394 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 3.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.19D-04 DE=-4.56D-05 OVMax= 4.54D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 1.10D+00 E= -1479.00722434552 Delta-E= -0.000002921584 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00722434552 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.166D+00 0.867D+00 Coeff: -0.323D-01 0.166D+00 0.867D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=4.53D-05 DE=-2.92D-06 OVMax= 1.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.20D-07 CP: 1.00D+00 1.13D+00 9.41D-01 E= -1479.00722447502 Delta-E= -0.000000129504 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00722447502 IErMin= 4 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.110D+00 0.507D+00 0.601D+00 Coeff: 0.194D-02-0.110D+00 0.507D+00 0.601D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=3.05D-05 DE=-1.30D-07 OVMax= 8.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.12D+00 1.10D+00 6.57D-01 E= -1479.00722458031 Delta-E= -0.000000105287 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00722458031 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-02-0.568D-01 0.126D+00 0.224D+00 0.704D+00 Coeff: 0.321D-02-0.568D-01 0.126D+00 0.224D+00 0.704D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.99D-06 DE=-1.05D-07 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 1.12D+00 1.12D+00 6.98D-01 8.22D-01 E= -1479.00722458380 Delta-E= -0.000000003488 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00722458380 IErMin= 6 ErrMin= 6.99D-07 ErrMax= 6.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.131D-01 0.359D-02 0.359D-01 0.288D+00 0.685D+00 Coeff: 0.115D-02-0.131D-01 0.359D-02 0.359D-01 0.288D+00 0.685D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.86D-06 DE=-3.49D-09 OVMax= 4.79D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.76D-08 CP: 1.00D+00 1.12D+00 1.13D+00 7.00D-01 8.64D-01 CP: 9.21D-01 E= -1479.00722458418 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00722458418 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-05 0.295D-02-0.153D-01-0.165D-01 0.137D-01 0.238D+00 Coeff-Com: 0.777D+00 Coeff: -0.696D-05 0.295D-02-0.153D-01-0.165D-01 0.137D-01 0.238D+00 Coeff: 0.777D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.30D-07 DE=-3.81D-10 OVMax= 2.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.39D-09 CP: 1.00D+00 1.12D+00 1.13D+00 7.04D-01 8.80D-01 CP: 9.98D-01 9.20D-01 E= -1479.00722458431 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00722458431 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-12 BMatP= 2.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-04 0.255D-02-0.847D-02-0.114D-01-0.127D-01 0.759D-01 Coeff-Com: 0.398D+00 0.556D+00 Coeff: -0.867D-04 0.255D-02-0.847D-02-0.114D-01-0.127D-01 0.759D-01 Coeff: 0.398D+00 0.556D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=1.47D-07 DE=-1.31D-10 OVMax= 8.20D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00722458 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0036 KE= 1.473736962925D+03 PE=-7.594977859045D+03 EE= 2.584537030150D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.59 (included in total energy above) Leave Link 502 at Mon Mar 5 19:50:29 2018, MaxMem= 3087007744 cpu: 11644.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 19:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49635702D+02 Leave Link 801 at Mon Mar 5 19:50:29 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 19:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 19:50:30 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 19:50:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 19:50:30 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44942 LenP2D= 97172. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 19:50:52 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 19:50:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 19:55:41 2018, MaxMem= 3087007744 cpu: 3459.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97528544D-01-1.69397791D-01 1.63232649D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041076 -0.000113113 -0.000141789 2 6 -0.000071208 0.000035990 -0.000049310 3 6 -0.000381844 0.000354584 -0.000029116 4 6 0.000152236 -0.000222660 -0.000104385 5 6 -0.000424566 0.000432355 -0.000018254 6 6 0.000124570 -0.000169191 -0.000070615 7 6 -0.000177940 0.000153181 -0.000067442 8 8 0.000006915 -0.000026013 -0.000093587 9 14 0.000067106 0.000039944 0.000024286 10 1 0.000005726 -0.000006548 -0.000011064 11 6 -0.000004025 -0.000036338 -0.000060330 12 6 0.000062935 -0.000111987 0.000106838 13 6 0.000075200 -0.000025782 0.000045585 14 6 0.000043619 0.000019598 0.000020992 15 6 0.000128252 -0.000099628 0.000083843 16 6 0.000065358 -0.000000709 0.000037719 17 6 0.000151780 -0.000121373 0.000100984 18 6 0.000117746 -0.000073698 0.000074644 19 1 0.000001115 0.000007374 0.000000058 20 1 0.000011739 -0.000011524 0.000008172 21 1 0.000003878 0.000003429 0.000001363 22 1 0.000014993 -0.000015854 0.000009916 23 1 0.000010951 -0.000007593 0.000006933 24 1 0.000018332 -0.000005089 0.000017238 25 1 -0.000000282 -0.000019827 0.000018645 26 6 -0.000007047 -0.000058285 -0.000039242 27 6 -0.000032847 -0.000160224 0.000082822 28 1 -0.000017374 0.000016717 -0.000004558 29 1 -0.000038272 0.000061251 -0.000011812 30 1 0.000044993 -0.000027389 -0.000002199 31 1 -0.000004369 -0.000004111 -0.000010934 32 1 0.000003549 0.000001842 0.000001382 33 1 -0.000012689 -0.000015573 0.000001772 34 1 -0.000001856 -0.000002562 -0.000006022 35 1 0.000000367 -0.000001502 -0.000005283 36 1 -0.000065991 0.000052114 -0.000005187 37 1 0.000043840 -0.000010780 -0.000018301 38 1 -0.000002905 -0.000016908 0.000015134 39 8 0.000058115 0.000061911 0.000077041 40 1 0.000006862 0.000004502 0.000009963 41 8 -0.000014507 0.000110027 0.000005581 42 1 -0.000003532 0.000009440 -0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432355 RMS 0.000094886 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 19:55:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000038089 Current lowest Hessian eigenvalue = 0.0000007466 Pt285 Step number 1 out of a maximum of 300 Point Number: 285 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449178 -0.305745 -1.278495 2 6 1.537644 -0.378700 0.553811 3 6 2.464729 0.369342 1.277545 4 6 0.677471 -1.226179 1.254123 5 6 2.536140 0.268455 2.660644 6 6 0.761094 -1.341395 2.633298 7 6 1.691628 -0.594359 3.341784 8 8 -0.331089 -0.530375 -1.244661 9 14 -1.646826 0.385516 -1.310097 10 1 1.169116 0.950608 -1.837879 11 6 1.519212 -1.961533 -2.105455 12 6 3.300393 -0.104003 -1.630058 13 6 -2.293171 0.938656 0.343241 14 6 -3.463299 0.413184 0.895482 15 6 -1.590522 1.897592 1.079549 16 6 -3.918358 0.832078 2.139313 17 6 -2.039115 2.319348 2.322820 18 6 -3.206704 1.785905 2.853549 19 1 -4.025581 -0.327591 0.339383 20 1 -0.677524 2.323504 0.674904 21 1 -4.829645 0.416134 2.551018 22 1 -1.480402 3.062405 2.878098 23 1 -3.560728 2.114531 3.822826 24 1 3.349208 0.259145 -2.664573 25 1 3.818117 0.633273 -1.020204 26 6 2.959792 -2.363529 -2.417101 27 6 3.893072 -1.499042 -1.560322 28 1 1.751750 -0.678170 4.419371 29 1 3.133439 1.053099 0.775814 30 1 -0.072113 -1.787328 0.713937 31 1 3.117391 -3.428438 -2.245359 32 1 3.175761 -2.169882 -3.470206 33 1 3.890286 -1.854965 -0.524825 34 1 1.032361 -2.641258 -1.404701 35 1 0.875280 -1.918318 -2.982044 36 1 3.256242 0.867530 3.203177 37 1 0.087914 -2.009255 3.155371 38 1 4.921717 -1.553168 -1.919808 39 8 -1.229184 1.706776 -2.203139 40 1 -1.886188 2.401163 -2.289366 41 8 -2.894339 -0.440171 -1.986104 42 1 -2.681159 -1.032660 -2.710284 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.66482 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. Point Number286 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 19:55:41 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449408 -0.306407 -1.279312 2 6 0 1.536592 -0.378175 0.552937 3 6 0 2.459302 0.374853 1.277055 4 6 0 0.679801 -1.229429 1.252713 5 6 0 2.529892 0.274909 2.660267 6 6 0 0.762862 -1.343789 2.631991 7 6 0 1.689159 -0.591970 3.340953 8 8 0 -0.331008 -0.530675 -1.245696 9 14 0 -1.646397 0.385769 -1.309938 10 1 0 1.170097 0.949540 -1.839896 11 6 0 1.519149 -1.962071 -2.106365 12 6 0 3.301292 -0.105702 -1.628455 13 6 0 -2.292065 0.938253 0.343896 14 6 0 -3.462660 0.413471 0.895799 15 6 0 -1.588605 1.896131 1.080803 16 6 0 -3.917401 0.832035 2.139856 17 6 0 -2.036860 2.317536 2.324315 18 6 0 -3.204943 1.784814 2.854682 19 1 0 -4.025555 -0.326498 0.339252 20 1 0 -0.675234 2.321504 0.676438 21 1 0 -4.829068 0.416641 2.551278 22 1 0 -1.477512 3.059774 2.880051 23 1 0 -3.558721 2.113182 3.824137 24 1 0 3.352404 0.258615 -2.662428 25 1 0 3.818680 0.630065 -1.016491 26 6 0 2.959665 -2.364381 -2.417675 27 6 0 3.892585 -1.501387 -1.559090 28 1 0 1.748773 -0.675070 4.418622 29 1 0 3.124805 1.062041 0.775446 30 1 0 -0.066857 -1.793994 0.712049 31 1 0 3.116635 -3.429589 -2.247205 32 1 0 3.176425 -2.169457 -3.470389 33 1 0 3.888061 -1.858098 -0.523858 34 1 0 1.032020 -2.641778 -1.405777 35 1 0 0.875323 -1.918590 -2.983018 36 1 0 3.246354 0.877943 3.203265 37 1 0 0.092445 -2.014491 3.153801 38 1 0 4.921681 -1.556133 -1.917187 39 8 0 -1.228513 1.707455 -2.202277 40 1 0 -1.885186 2.402262 -2.287633 41 8 0 -2.894510 -0.438945 -1.986047 42 1 0 -2.681783 -1.031061 -2.710664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835725 0.000000 3 C 2.831786 1.393841 0.000000 4 C 2.802751 1.395854 2.396025 0.000000 5 C 4.126216 2.419505 1.388614 2.768949 0.000000 6 C 4.104363 2.419408 2.769024 1.386501 2.396534 7 C 4.635286 2.800361 2.405731 2.405391 1.386234 8 O 1.794799 2.597357 3.869119 2.784248 4.908183 9 Si 3.172389 3.766342 4.852774 3.819325 5.763351 10 H 1.403449 2.760941 3.421651 3.814777 4.749278 11 C 1.852055 3.095306 4.218132 3.539022 5.361573 12 C 1.895168 2.819021 3.062983 4.054146 4.374135 13 C 4.264106 4.054047 4.874802 3.789034 5.390442 14 C 5.420124 5.073143 5.934348 4.470626 6.248458 15 C 4.432926 3.901021 4.328781 3.865791 4.699477 16 C 6.464472 5.807664 6.451030 5.115753 6.492211 17 C 5.659087 4.813958 5.008617 4.594511 5.014021 18 C 6.567046 5.697255 6.046534 5.171384 5.933460 19 H 5.709235 5.566490 6.589745 4.877507 6.980163 20 H 3.904481 3.492233 3.738382 3.844130 4.289167 21 H 7.390228 6.719131 7.399035 5.894358 7.361131 22 H 6.099043 5.130280 5.027613 5.069466 4.884983 23 H 7.548573 6.547505 6.762101 5.979159 6.465682 24 H 2.419433 3.747165 4.041122 4.968441 5.385896 25 H 2.561153 2.947470 2.678319 4.296459 3.912245 26 C 2.794996 3.846385 4.626531 4.467397 5.738994 27 C 2.734112 3.357524 3.690298 4.278104 4.776520 28 H 5.717691 3.882872 3.387719 3.387181 2.145791 29 H 2.983561 2.155494 1.080154 3.384769 2.127451 30 H 2.911613 2.144973 3.377071 1.080995 3.849548 31 H 3.670250 4.432658 5.227454 4.798780 6.176638 32 H 3.354752 4.699456 5.433783 5.424433 6.631581 33 H 2.987555 2.979776 3.204795 3.720801 4.066079 34 H 2.375746 3.035630 4.281914 3.030900 5.223351 35 H 2.414813 3.913199 5.090883 4.295880 6.276599 36 H 4.972443 3.394902 2.140756 3.851345 1.082503 37 H 4.940788 3.395230 3.851384 2.139030 3.380248 38 H 3.745048 4.352921 4.471599 5.305520 5.479640 39 O 3.475451 4.425704 5.242285 4.919746 6.310478 40 H 4.412835 5.244829 5.974275 5.683519 6.964213 41 O 4.403028 5.107327 6.322452 4.887753 7.177880 42 H 4.431775 5.373271 6.656520 5.200765 7.596974 6 7 8 9 10 6 C 0.000000 7 C 1.387763 0.000000 8 O 4.110251 5.012203 0.000000 9 Si 4.933022 5.806264 1.604446 0.000000 10 H 5.042120 5.430182 2.190302 2.920845 0.000000 11 C 4.838002 5.619551 2.492535 4.020863 2.944541 12 C 5.111544 5.246946 3.677052 4.982232 2.387517 13 C 4.446985 5.212877 2.920667 1.859379 4.093365 14 C 4.894626 5.790590 3.909560 2.857421 5.406832 15 C 4.293328 4.694961 3.589364 2.828458 4.127585 16 C 5.184715 5.907956 5.116753 4.154238 6.460253 17 C 4.619351 4.835493 4.875163 4.134245 5.431081 18 C 5.057789 5.462399 5.516710 4.661594 6.471300 19 H 5.405596 6.460545 4.025348 2.981199 5.776830 20 H 4.396212 4.601991 3.456590 2.938693 3.408734 21 H 5.863046 6.642904 5.962127 5.003932 7.453614 22 H 4.946936 4.855458 5.588164 4.973412 5.808685 23 H 5.661090 5.923813 6.565921 5.744533 7.469743 24 H 6.107725 6.287325 4.024628 5.180098 2.432365 25 H 5.152237 5.001555 4.315062 5.478400 2.791962 26 C 5.600596 6.157712 3.945192 5.477793 3.810308 27 C 5.233084 5.449087 4.345024 5.856941 3.673940 28 H 2.147384 1.082511 6.035796 6.743068 6.491785 29 H 3.848838 3.373226 4.308643 5.250766 3.267041 30 H 2.139462 3.382247 2.344891 3.366711 3.945815 31 H 5.804943 6.427851 4.614430 6.174294 4.809541 32 H 6.614080 7.148062 4.465081 5.869953 4.051172 33 H 4.471103 4.623312 4.481477 6.023544 4.123362 34 H 4.249799 5.212004 2.517981 4.043408 3.620095 35 H 5.645473 6.512669 2.529789 3.803727 3.101577 36 H 3.380854 2.145800 5.880048 6.674597 5.454305 37 H 1.082399 2.146646 4.662252 5.358152 5.906253 38 H 6.167324 6.247146 5.393812 6.876001 4.512068 39 O 6.053578 6.672898 2.594184 1.648560 2.541473 40 H 6.726645 7.309060 3.478968 2.253697 3.412568 41 O 5.959982 7.029251 2.669846 1.641664 4.297706 42 H 6.364538 7.477968 2.814723 2.245321 4.417917 11 12 13 14 15 11 C 0.000000 12 C 2.617354 0.000000 13 C 5.379685 6.022097 0.000000 14 C 6.282883 7.238263 1.396527 0.000000 15 C 5.890832 5.937887 1.398363 2.396788 0.000000 16 C 7.442682 8.196893 2.424556 1.389123 2.770774 17 C 7.112747 7.070526 2.426853 2.774712 1.387385 18 C 7.808214 8.124264 2.802510 2.405042 2.402413 19 H 6.276933 7.589685 2.145834 1.083581 3.380637 20 H 5.559526 5.197751 2.153628 3.385034 1.085680 21 H 8.225070 9.156733 3.403086 2.146553 3.853801 22 H 7.685262 7.292724 3.405354 3.857589 2.145623 23 H 8.807004 9.039579 3.885480 3.387242 3.384427 24 H 2.932827 1.097470 6.431168 7.689607 6.411459 25 H 3.632470 1.087907 6.267921 7.531380 5.936354 26 C 1.527695 2.416860 6.790753 7.742211 7.146892 27 C 2.478898 1.517359 6.915424 7.987039 6.968186 28 H 6.654665 6.269102 5.961089 6.383905 5.374961 29 H 4.475290 2.678341 5.435443 6.620410 4.796372 30 H 3.238383 4.435394 3.542917 4.054398 4.008580 31 H 2.173800 3.386027 7.419291 8.242251 7.847179 32 H 2.156416 2.769007 7.356018 8.355391 7.742600 33 H 2.850768 2.152980 6.838606 7.823589 6.831035 34 H 1.090927 3.410406 5.189173 5.902029 5.800291 35 H 1.088541 3.317639 5.409459 6.269117 6.094069 36 H 6.264271 4.931134 6.233275 7.109923 5.377581 37 H 5.450466 6.067137 4.722304 4.861311 4.734576 38 H 3.431880 2.193805 7.960690 9.060321 7.955495 39 O 4.585223 4.912835 2.864579 4.032851 3.308154 40 H 5.538029 5.798617 3.038720 4.071604 3.419137 41 O 4.670629 6.215053 2.772769 3.058504 4.069833 42 H 4.345088 6.150176 3.655190 3.962704 4.913117 16 17 18 19 20 16 C 0.000000 17 C 2.403575 0.000000 18 C 1.387934 1.389064 0.000000 19 H 2.143845 3.858277 3.385031 0.000000 20 H 3.856392 2.137648 3.381156 4.283721 0.000000 21 H 1.083031 3.385460 2.145165 2.467984 4.939419 22 H 3.385819 1.082880 2.147134 4.941156 2.458577 23 H 2.146344 2.146459 1.082971 4.279532 4.273863 24 H 8.731598 7.625676 8.704401 7.986659 5.623647 25 H 8.357648 6.949525 8.102513 8.017798 5.091388 26 C 8.847723 8.328990 9.111309 7.781189 6.689061 27 C 8.951142 8.051294 8.980836 8.226847 6.362158 28 H 6.290443 5.260497 5.747717 7.078533 5.372076 29 H 7.176851 5.533358 6.701592 7.296983 4.004540 30 H 4.874562 4.835803 5.219802 4.238373 4.160374 31 H 9.321234 8.971441 9.653062 8.205474 7.483383 32 H 9.529227 8.993889 9.816550 8.353345 7.224969 33 H 8.675104 7.787984 8.660026 8.106545 6.303446 34 H 7.009683 6.922890 7.463115 5.829640 5.646636 35 H 7.535249 7.388732 8.027610 6.131137 5.811561 36 H 7.242399 5.545929 6.524045 7.907838 4.883397 37 H 5.020923 4.897800 5.039540 5.265826 5.052476 38 H 10.014606 9.023134 9.998734 9.308950 7.286180 39 O 5.181757 4.638498 5.430019 4.291828 2.995025 40 H 5.118415 4.615220 5.344756 4.350614 3.202535 41 O 4.436753 5.187772 5.336117 2.588229 4.431038 42 H 5.340920 6.081122 6.259069 3.406483 5.170919 21 22 23 24 25 21 H 0.000000 22 H 4.281025 0.000000 23 H 2.472287 2.473614 0.000000 24 H 9.702792 7.867252 9.658084 0.000000 25 H 9.357247 7.009720 8.947478 1.750570 0.000000 26 C 9.648260 8.784981 10.074628 2.663505 3.415835 27 C 9.830625 8.327551 9.877561 2.146336 2.200674 28 H 6.924363 5.169640 6.024721 7.320155 5.960566 29 H 8.175220 5.440737 7.420844 3.537835 1.969545 30 H 5.563122 5.499931 6.094607 5.224141 4.895029 31 H 10.047543 9.460802 10.589801 3.718985 4.299804 32 H 10.345834 9.451564 10.812645 2.565015 3.777754 33 H 9.519413 8.035012 9.493718 3.056286 2.537411 34 H 7.704840 7.561333 8.428318 3.921178 4.315319 35 H 8.283828 8.043352 9.069360 3.313446 4.361905 36 H 8.114821 5.213421 6.944087 5.899251 4.265600 37 H 5.522203 5.318634 5.551401 7.044350 6.186263 38 H 10.905784 9.234162 10.878598 2.512236 2.609085 39 O 6.101351 5.265057 6.473960 4.826559 5.295377 40 H 6.002016 5.225273 6.343345 5.671687 6.106601 41 O 5.006183 6.158557 6.380656 6.322026 6.866567 42 H 5.864701 7.031451 7.304719 6.170656 6.919941 26 27 28 29 30 26 C 0.000000 27 C 1.533709 0.000000 28 H 7.145277 6.404044 0.000000 29 H 4.686540 3.551157 4.264241 0.000000 30 H 4.390939 4.573934 4.276353 4.283417 0.000000 31 H 1.090123 2.189420 7.341095 5.413984 4.644026 32 H 1.092331 2.147618 8.155236 5.335950 5.305906 33 H 2.169051 1.094974 5.514002 3.286025 4.144026 34 H 2.194699 3.083315 6.189128 4.780770 2.532085 35 H 2.205181 3.362364 7.556026 5.298149 3.815330 36 H 6.495369 5.362728 2.476225 2.437821 4.931812 37 H 6.275724 6.075828 2.477347 4.931210 2.456858 38 H 2.180198 1.090995 7.140455 4.163397 5.644021 39 O 5.845261 6.077500 7.640482 5.313640 4.701370 40 H 6.797821 7.010841 8.224931 6.023177 5.469276 41 O 6.177780 6.883003 7.914267 6.790505 4.136605 42 H 5.804267 6.691012 8.401386 7.088759 4.374342 31 32 33 34 35 31 H 0.000000 32 H 1.757182 0.000000 33 H 2.456543 3.047197 0.000000 34 H 2.382072 3.013998 3.090130 0.000000 35 H 2.801432 2.365488 3.889436 1.742196 0.000000 36 H 6.948329 7.336838 4.667885 6.207655 7.191138 37 H 6.349731 7.308545 5.287375 4.697450 6.187297 38 H 2.622392 2.415476 1.760942 4.070582 4.200046 39 O 6.728414 6.003501 6.458295 4.965909 4.264256 40 H 7.683120 6.922386 7.388636 5.893225 5.174334 41 O 6.719078 6.484920 7.082037 4.539473 4.170724 42 H 6.292009 6.015956 6.973446 4.253172 3.676260 36 37 38 39 40 36 H 0.000000 37 H 4.279692 0.000000 38 H 5.911892 7.017587 0.000000 39 O 7.066287 6.654727 6.968298 0.000000 40 H 7.668521 7.282029 7.882865 0.959824 0.000000 41 O 8.146985 6.149982 7.895929 2.725680 3.030206 42 H 8.588461 6.561663 7.662766 3.141643 3.549821 41 42 41 O 0.000000 42 H 0.959648 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3834205 0.2163802 0.1611984 Leave Link 202 at Mon Mar 5 19:55:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2057.8636627917 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032931200 Hartrees. Nuclear repulsion after empirical dispersion term = 2057.8603696717 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-09 GePol: Maximum weight of points = 0.20543 GePol: Number of points with low weight = 227 GePol: Fraction of low-weight points (<1% of avg) = 6.51% GePol: Cavity surface area = 391.358 Ang**2 GePol: Cavity volume = 491.196 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152745993 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.8450950725 Hartrees. Leave Link 301 at Mon Mar 5 19:55:42 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44940 LenP2D= 97178. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.88D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 19:55:45 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 19:55:46 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000019 0.000032 Rot= 1.000000 0.000009 0.000000 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46582206443 Leave Link 401 at Mon Mar 5 19:55:54 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1902 1329. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1928. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-13 for 2091 2003. E= -1479.00721296056 DIIS: error= 2.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00721296056 IErMin= 1 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 3.14D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=6.41D-04 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 E= -1479.00725835765 Delta-E= -0.000045397092 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00725835765 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 3.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=1.20D-04 DE=-4.54D-05 OVMax= 4.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.10D+00 E= -1479.00726127130 Delta-E= -0.000002913646 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00726127130 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 9.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.147D+00 0.884D+00 Coeff: -0.303D-01 0.147D+00 0.884D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.90D-07 MaxDP=4.45D-05 DE=-2.91D-06 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 1.13D+00 9.48D-01 E= -1479.00726139467 Delta-E= -0.000000123370 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00726139467 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.111D+00 0.518D+00 0.591D+00 Coeff: 0.201D-02-0.111D+00 0.518D+00 0.591D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=3.08D-05 DE=-1.23D-07 OVMax= 7.97D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.12D+00 1.11D+00 6.45D-01 E= -1479.00726149438 Delta-E= -0.000000099712 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00726149438 IErMin= 5 ErrMin= 1.87D-06 ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.563D-01 0.127D+00 0.221D+00 0.705D+00 Coeff: 0.320D-02-0.563D-01 0.127D+00 0.221D+00 0.705D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.82D-06 DE=-9.97D-08 OVMax= 1.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.53D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.87D-01 8.23D-01 E= -1479.00726149781 Delta-E= -0.000000003437 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00726149781 IErMin= 6 ErrMin= 7.19D-07 ErrMax= 7.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.128D-01 0.312D-02 0.355D-01 0.286D+00 0.687D+00 Coeff: 0.113D-02-0.128D-01 0.312D-02 0.355D-01 0.286D+00 0.687D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.03D-06 DE=-3.44D-09 OVMax= 4.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.12D+00 1.13D+00 6.91D-01 8.66D-01 CP: 9.24D-01 E= -1479.00726149816 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00726149816 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.318D-02-0.158D-01-0.167D-01 0.103D-01 0.231D+00 Coeff-Com: 0.788D+00 Coeff: -0.257D-04 0.318D-02-0.158D-01-0.167D-01 0.103D-01 0.231D+00 Coeff: 0.788D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.55D-07 DE=-3.50D-10 OVMax= 1.90D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.09D-09 CP: 1.00D+00 1.12D+00 1.13D+00 6.94D-01 8.81D-01 CP: 1.00D+00 9.18D-01 E= -1479.00726149815 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00726149816 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-04 0.251D-02-0.853D-02-0.111D-01-0.123D-01 0.759D-01 Coeff-Com: 0.399D+00 0.555D+00 Coeff: -0.860D-04 0.251D-02-0.853D-02-0.111D-01-0.123D-01 0.759D-01 Coeff: 0.399D+00 0.555D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=1.64D-07 DE= 1.05D-11 OVMax= 6.74D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00726150 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473737095801D+03 PE=-7.595275840971D+03 EE= 2.584686388599D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 20:12:14 2018, MaxMem= 3087007744 cpu: 11693.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 20:12:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49914563D+02 Leave Link 801 at Mon Mar 5 20:12:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 20:12:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 20:12:15 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 20:12:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 20:12:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44940 LenP2D= 97178. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 20:12:37 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 20:12:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 20:17:25 2018, MaxMem= 3087007744 cpu: 3449.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97797206D-01-1.69587070D-01 1.63217341D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000040648 -0.000116318 -0.000141618 2 6 -0.000058229 0.000048605 -0.000048927 3 6 -0.000355969 0.000387936 -0.000056118 4 6 0.000165287 -0.000204378 -0.000091831 5 6 -0.000412514 0.000439884 -0.000015553 6 6 0.000139269 -0.000135260 -0.000093399 7 6 -0.000164121 0.000170368 -0.000062795 8 8 0.000005634 -0.000027219 -0.000092889 9 14 0.000067164 0.000039455 0.000024508 10 1 0.000005575 -0.000006068 -0.000010730 11 6 -0.000004122 -0.000036337 -0.000061780 12 6 0.000061868 -0.000111399 0.000105994 13 6 0.000074518 -0.000025448 0.000045239 14 6 0.000043135 0.000019630 0.000021025 15 6 0.000127640 -0.000099606 0.000083205 16 6 0.000065484 -0.000001232 0.000038091 17 6 0.000151901 -0.000122071 0.000101086 18 6 0.000118334 -0.000074862 0.000075284 19 1 0.000001061 0.000007407 0.000000070 20 1 0.000011501 -0.000011487 0.000008100 21 1 0.000003869 0.000003354 0.000001427 22 1 0.000014977 -0.000015936 0.000009906 23 1 0.000011035 -0.000007753 0.000007011 24 1 0.000018117 -0.000005236 0.000016529 25 1 -0.000001511 -0.000018551 0.000020177 26 6 -0.000006852 -0.000057999 -0.000039253 27 6 -0.000033090 -0.000158873 0.000082139 28 1 -0.000018568 0.000015691 -0.000005551 29 1 -0.000072274 0.000009748 0.000012164 30 1 0.000030626 -0.000042217 -0.000012425 31 1 -0.000004309 -0.000004194 -0.000010874 32 1 0.000003653 0.000001899 0.000001273 33 1 -0.000012592 -0.000015921 0.000002055 34 1 -0.000001829 -0.000002566 -0.000006262 35 1 0.000000506 -0.000001528 -0.000005447 36 1 -0.000073516 0.000043587 -0.000010301 37 1 0.000011741 -0.000054052 0.000004273 38 1 -0.000002717 -0.000016801 0.000015063 39 8 0.000059747 0.000061330 0.000077565 40 1 0.000006980 0.000004536 0.000010008 41 8 -0.000014592 0.000110624 0.000005168 42 1 -0.000003463 0.000009258 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439884 RMS 0.000094744 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 20:17:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 300 Point Number: 286 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449408 -0.306407 -1.279312 2 6 1.536592 -0.378175 0.552937 3 6 2.459302 0.374853 1.277055 4 6 0.679801 -1.229429 1.252713 5 6 2.529892 0.274909 2.660267 6 6 0.762862 -1.343789 2.631991 7 6 1.689159 -0.591970 3.340953 8 8 -0.331008 -0.530675 -1.245696 9 14 -1.646397 0.385769 -1.309938 10 1 1.170097 0.949540 -1.839896 11 6 1.519149 -1.962071 -2.106365 12 6 3.301292 -0.105702 -1.628455 13 6 -2.292065 0.938253 0.343896 14 6 -3.462660 0.413471 0.895799 15 6 -1.588605 1.896131 1.080803 16 6 -3.917401 0.832035 2.139856 17 6 -2.036860 2.317536 2.324315 18 6 -3.204943 1.784814 2.854682 19 1 -4.025555 -0.326498 0.339252 20 1 -0.675234 2.321504 0.676438 21 1 -4.829068 0.416641 2.551278 22 1 -1.477512 3.059774 2.880051 23 1 -3.558721 2.113182 3.824137 24 1 3.352404 0.258615 -2.662428 25 1 3.818680 0.630065 -1.016491 26 6 2.959665 -2.364381 -2.417675 27 6 3.892585 -1.501387 -1.559090 28 1 1.748773 -0.675070 4.418622 29 1 3.124805 1.062041 0.775446 30 1 -0.066857 -1.793994 0.712049 31 1 3.116635 -3.429589 -2.247205 32 1 3.176425 -2.169457 -3.470389 33 1 3.888061 -1.858098 -0.523858 34 1 1.032020 -2.641778 -1.405777 35 1 0.875323 -1.918590 -2.983018 36 1 3.246354 0.877943 3.203265 37 1 0.092445 -2.014491 3.153801 38 1 4.921681 -1.556133 -1.917187 39 8 -1.228513 1.707455 -2.202277 40 1 -1.885186 2.402262 -2.287633 41 8 -2.894510 -0.438945 -1.986047 42 1 -2.681783 -1.031061 -2.710664 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 31.77633 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. Point Number287 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 20:17:25 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449628 -0.307081 -1.280134 2 6 0 1.535511 -0.377564 0.552068 3 6 0 2.453908 0.380260 1.276531 4 6 0 0.682116 -1.232609 1.251320 5 6 0 2.523607 0.281417 2.659877 6 6 0 0.764634 -1.346181 2.630688 7 6 0 1.686621 -0.589418 3.340135 8 8 0 -0.330933 -0.530994 -1.246731 9 14 0 -1.645966 0.386021 -1.309775 10 1 0 1.171069 0.948454 -1.841925 11 6 0 1.519088 -1.962615 -2.107293 12 6 0 3.302175 -0.107396 -1.626853 13 6 0 -2.290963 0.937850 0.344550 14 6 0 -3.462023 0.413760 0.896119 15 6 0 -1.586686 1.894663 1.082058 16 6 0 -3.916435 0.831984 2.140409 17 6 0 -2.034587 2.315701 2.325822 18 6 0 -3.203159 1.783700 2.855833 19 1 0 -4.025538 -0.325396 0.339122 20 1 0 -0.672950 2.319504 0.677963 21 1 0 -4.828480 0.417142 2.551551 22 1 0 -1.474594 3.057110 2.882018 23 1 0 -3.556678 2.111796 3.825474 24 1 0 3.355582 0.258067 -2.660287 25 1 0 3.819157 0.626913 -1.012787 26 6 0 2.959546 -2.365228 -2.418251 27 6 0 3.892095 -1.503724 -1.557850 28 1 0 1.745749 -0.671889 4.417875 29 1 0 3.116571 1.069977 0.774958 30 1 0 -0.061478 -1.800890 0.710123 31 1 0 3.115895 -3.430733 -2.249056 32 1 0 3.177108 -2.169021 -3.470570 33 1 0 3.885823 -1.861235 -0.522888 34 1 0 1.031670 -2.642319 -1.406891 35 1 0 0.875383 -1.918854 -2.984019 36 1 0 3.236533 0.888157 3.203287 37 1 0 0.097264 -2.020423 3.152185 38 1 0 4.921645 -1.559091 -1.914548 39 8 0 -1.227819 1.708131 -2.201403 40 1 0 -1.884145 2.403376 -2.285867 41 8 0 -2.894682 -0.437707 -1.985996 42 1 0 -2.682409 -1.029450 -2.711052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835567 0.000000 3 C 2.831527 1.393771 0.000000 4 C 2.802487 1.395829 2.396086 0.000000 5 C 4.125948 2.419390 1.388623 2.769007 0.000000 6 C 4.104079 2.419324 2.769112 1.386493 2.396646 7 C 4.634950 2.800185 2.405715 2.405384 1.386235 8 O 1.794895 2.596696 3.866855 2.785460 4.906118 9 Si 3.172377 3.764481 4.847471 3.820881 5.757987 10 H 1.403416 2.760860 3.419545 3.816317 4.747686 11 C 1.851975 3.095942 4.220571 3.537473 5.363828 12 C 1.895262 2.818118 3.063821 4.051504 4.374174 13 C 4.263974 4.051577 4.867576 3.791085 5.382539 14 C 5.420332 5.071480 5.928244 4.473319 6.241484 15 C 4.432475 3.897694 4.319449 3.867291 4.688985 16 C 6.464690 5.805993 6.444503 5.118564 6.484375 17 C 5.658768 4.810975 4.999353 4.596252 5.002703 18 C 6.567040 5.695032 6.038729 5.173775 5.923774 19 H 5.709620 5.565368 6.584823 4.880281 6.974627 20 H 3.903643 3.488169 3.727759 3.844795 4.277821 21 H 7.390598 6.717876 7.393254 5.897368 7.354137 22 H 6.098554 5.127025 5.017593 5.070726 4.872312 23 H 7.548595 6.545417 6.754441 5.981529 6.455909 24 H 2.420099 3.746453 4.040604 4.966911 5.384874 25 H 2.560954 2.944959 2.676886 4.292438 3.909767 26 C 2.794840 3.847269 4.630851 4.464892 5.743010 27 C 2.733994 3.357600 3.694793 4.274214 4.780033 28 H 5.717348 3.882691 3.387705 3.387151 2.145789 29 H 2.983017 2.155182 1.080004 3.384582 2.127523 30 H 2.911362 2.145044 3.377188 1.081097 3.849703 31 H 3.670485 4.434608 5.233704 4.796630 6.182919 32 H 3.353955 4.699550 5.436618 5.422001 6.634311 33 H 2.987283 2.980063 3.211322 3.715740 4.071435 34 H 2.375730 3.036526 4.284798 3.029118 5.226156 35 H 2.414703 3.913470 5.092145 4.294925 6.277850 36 H 4.972191 3.394774 2.140759 3.851346 1.082447 37 H 4.940635 3.395313 3.851639 2.139157 3.380529 38 H 3.744985 4.352712 4.475912 5.301218 5.483012 39 O 3.475420 4.423541 5.235874 4.921087 6.304027 40 H 4.412722 5.242284 5.966773 5.684872 6.956390 41 O 4.403218 5.106074 6.318272 4.889332 7.173502 42 H 4.432050 5.372499 6.653559 5.202085 7.593935 6 7 8 9 10 6 C 0.000000 7 C 1.387828 0.000000 8 O 4.110860 5.011315 0.000000 9 Si 4.933433 5.803385 1.604432 0.000000 10 H 5.043293 5.429972 2.190669 2.921507 0.000000 11 C 4.837113 5.620339 2.492526 4.021156 2.943784 12 C 5.108850 5.245314 3.677418 4.982781 2.388031 13 C 4.447459 5.208383 2.920856 1.859389 4.094686 14 C 4.895993 5.786892 3.909999 2.857411 5.408172 15 C 4.293021 4.688721 3.589427 2.828494 4.129189 16 C 5.186249 5.903725 5.117251 4.154237 6.461830 17 C 4.619303 4.828658 4.875372 4.134279 5.432836 18 C 5.058678 5.456756 5.517112 4.661614 6.473055 19 H 5.407311 6.457905 4.025830 2.981163 5.777922 20 H 4.395113 4.595275 3.456409 2.938745 3.410281 21 H 5.865023 6.639395 5.962704 5.003918 7.455166 22 H 4.946339 4.847712 5.588293 4.973451 5.810474 23 H 5.662053 5.918133 6.566356 5.744554 7.471570 24 H 6.105820 6.285596 4.026307 5.182253 2.432787 25 H 5.147632 4.997509 4.314942 5.478485 2.793426 26 C 5.598918 6.158965 3.945139 5.478032 3.809369 27 C 5.229692 5.448883 4.344763 5.856859 3.673944 28 H 2.147392 1.082507 6.034917 6.740095 6.491600 29 H 3.848787 3.373200 4.305301 5.243631 3.263101 30 H 2.139577 3.382378 2.348301 3.372413 3.948546 31 H 5.803937 6.430782 4.614517 6.174559 4.808887 32 H 6.612295 7.148594 4.464856 5.870206 4.049115 33 H 4.466782 4.623522 4.480460 6.022461 4.123604 34 H 4.248920 5.213215 2.517942 4.043515 3.619716 35 H 5.644922 6.513096 2.529727 3.804306 3.100526 36 H 3.380890 2.145735 5.877368 6.667733 5.451967 37 H 1.082564 2.146895 4.663927 5.360868 5.908335 38 H 6.163217 6.246386 5.393750 6.876244 4.512192 39 O 6.053742 6.669433 2.594125 1.648582 2.541849 40 H 6.726642 7.304730 3.478908 2.253710 3.412947 41 O 5.960678 7.027021 2.669836 1.641674 4.297967 42 H 6.365265 7.476557 2.814628 2.245294 4.417779 11 12 13 14 15 11 C 0.000000 12 C 2.617644 0.000000 13 C 5.379659 6.021807 0.000000 14 C 6.283241 7.238188 1.396524 0.000000 15 C 5.890365 5.936952 1.398361 2.396776 0.000000 16 C 7.442962 8.196526 2.424557 1.389122 2.770762 17 C 7.112321 7.069375 2.426858 2.774708 1.387385 18 C 7.808144 8.123428 2.802517 2.405041 2.402410 19 H 6.277604 7.589990 2.145826 1.083580 3.380623 20 H 5.558707 5.196502 2.153624 3.385023 1.085678 21 H 8.225551 9.156514 3.403084 2.146548 3.853791 22 H 7.684595 7.291196 3.405358 3.857586 2.145624 23 H 8.806927 9.038614 3.885488 3.387242 3.384427 24 H 2.934271 1.097452 6.432311 7.691034 6.411678 25 H 3.632343 1.087914 6.266786 7.530268 5.934535 26 C 1.527649 2.416922 6.790526 7.742375 7.146122 27 C 2.478635 1.517399 6.914522 7.986348 6.966721 28 H 6.655462 6.267363 5.956365 6.379835 5.368425 29 H 4.478386 2.681296 5.426245 6.612352 4.784877 30 H 3.234529 4.432103 3.550344 4.062385 4.015185 31 H 2.173766 3.386208 7.419261 8.242649 7.846683 32 H 2.156422 2.768615 7.355786 8.355644 7.741685 33 H 2.849921 2.152982 6.836667 7.821766 6.828688 34 H 1.090934 3.410192 5.188935 5.902267 5.799557 35 H 1.088540 3.318524 5.409794 6.269740 6.094069 36 H 6.267279 4.932107 6.223187 7.100614 5.364337 37 H 5.448581 6.063854 4.726291 4.866581 4.738039 38 H 3.431818 2.193825 7.959897 9.059684 7.954020 39 O 4.585710 4.913969 2.864522 4.032581 3.308277 40 H 5.538570 5.799672 3.038480 4.071033 3.419092 41 O 4.671340 6.216037 2.772739 3.058343 4.069860 42 H 4.346021 6.151497 3.655161 3.962617 4.913118 16 17 18 19 20 16 C 0.000000 17 C 2.403570 0.000000 18 C 1.387932 1.389064 0.000000 19 H 2.143844 3.858271 3.385029 0.000000 20 H 3.856379 2.137641 3.381148 4.283708 0.000000 21 H 1.083031 3.385457 2.145165 2.467978 4.939407 22 H 3.385817 1.082882 2.147137 4.941151 2.458568 23 H 2.146343 2.146461 1.082971 4.279530 4.273857 24 H 8.732600 7.625553 8.704724 7.988605 5.623389 25 H 8.356080 6.947275 8.100450 8.017093 5.089451 26 C 8.847749 8.328187 9.110900 7.781736 6.687920 27 C 8.950184 8.049626 8.979442 8.226534 6.360469 28 H 6.285604 5.252935 5.741219 7.075594 5.365210 29 H 7.168283 5.521905 6.691669 7.290181 3.991390 30 H 4.882463 4.842517 5.227190 4.245997 4.165643 31 H 9.321579 8.970980 9.653012 8.206208 7.482514 32 H 9.529296 8.992923 9.816068 8.354090 7.223581 33 H 8.673051 7.785448 8.657654 8.105029 6.301034 34 H 7.009841 6.922214 7.462857 5.830270 5.645532 35 H 7.535807 7.388761 8.027906 6.131998 5.811293 36 H 7.231723 5.531052 6.510941 7.900241 4.869298 37 H 5.026898 4.902004 5.044995 5.271047 5.054698 38 H 10.013570 9.021303 9.997161 9.308765 7.284511 39 O 5.181469 4.638511 5.429854 4.291471 2.995398 40 H 5.117753 4.614975 5.344237 4.349980 3.202861 41 O 4.436589 5.187755 5.336020 2.587977 4.431138 42 H 5.340827 6.081103 6.259009 3.406354 5.170961 21 22 23 24 25 21 H 0.000000 22 H 4.281026 0.000000 23 H 2.472289 2.473621 0.000000 24 H 9.703990 7.866536 9.658195 0.000000 25 H 9.355753 7.007079 8.945198 1.750772 0.000000 26 C 9.648516 8.783860 10.074176 2.664039 3.415724 27 C 9.829818 8.325562 9.876051 2.146420 2.200461 28 H 6.920234 5.160901 6.017938 7.318248 5.956340 29 H 8.167393 5.428370 7.411025 3.537970 1.971285 30 H 5.570891 5.505832 6.101717 5.222573 4.891009 31 H 10.048137 9.460054 10.589749 3.719383 4.299701 32 H 10.346188 9.450193 10.812101 2.564989 3.777588 33 H 9.517471 8.032283 9.491261 3.056316 2.536795 34 H 7.705253 7.560396 8.428060 3.922220 4.314311 35 H 8.284531 8.043196 9.069647 3.315898 4.362624 36 H 8.105001 5.196372 6.930521 5.898532 4.264150 37 H 5.528602 5.322130 5.556964 7.042228 6.181251 38 H 10.904883 9.231914 10.876820 2.512119 2.609074 39 O 6.100982 5.265151 6.473776 4.829164 5.296584 40 H 6.001237 5.225145 6.342781 5.674265 6.107716 41 O 5.005964 6.158568 6.380548 6.324916 6.867035 42 H 5.864574 7.031445 7.304652 6.173946 6.920838 26 27 28 29 30 26 C 0.000000 27 C 1.533664 0.000000 28 H 7.146560 6.403752 0.000000 29 H 4.692747 3.559125 4.264281 0.000000 30 H 4.385406 4.567576 4.276463 4.283233 0.000000 31 H 1.090125 2.189433 7.344147 5.422274 4.637761 32 H 1.092339 2.147632 8.155841 5.340345 5.301146 33 H 2.168962 1.094988 5.514127 3.296689 4.135836 34 H 2.194615 3.082404 6.190347 4.784184 2.526801 35 H 2.205239 3.362565 7.556486 5.299617 3.812913 36 H 6.500994 5.368359 2.476167 2.438079 4.931908 37 H 6.272264 6.070597 2.477503 4.931328 2.457043 38 H 2.180231 1.090996 7.139539 4.171778 5.637276 39 O 5.845794 6.078132 7.636848 5.304686 4.706438 40 H 6.798415 7.011447 8.220313 6.012800 5.474844 41 O 6.178524 6.883316 7.911890 6.784625 4.141783 42 H 5.805316 6.691705 8.399883 7.084351 4.378223 31 32 33 34 35 31 H 0.000000 32 H 1.757202 0.000000 33 H 2.456780 3.047267 0.000000 34 H 2.382191 3.014247 3.088323 0.000000 35 H 2.801044 2.365852 3.888860 1.742171 0.000000 36 H 6.956681 7.340996 4.676015 6.211233 7.192850 37 H 6.346220 7.305367 5.280594 4.695214 6.186176 38 H 2.622151 2.415911 1.760947 4.069767 4.200647 39 O 6.728896 6.003872 6.458105 4.966181 4.265087 40 H 7.683657 6.922905 7.388337 5.893523 5.175334 41 O 6.719705 6.485988 7.081127 4.540035 4.171718 42 H 6.292848 6.017427 6.972919 4.254006 3.677422 36 37 38 39 40 36 H 0.000000 37 H 4.279890 0.000000 38 H 5.917842 7.011366 0.000000 39 O 7.057866 6.657241 6.969428 0.000000 40 H 7.658200 7.284805 7.884021 0.959825 0.000000 41 O 8.141153 6.152856 7.896681 2.725702 3.030323 42 H 8.584316 6.564004 7.663979 3.141643 3.549972 41 42 41 O 0.000000 42 H 0.959648 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3835146 0.2164473 0.1612677 Leave Link 202 at Mon Mar 5 20:17:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.0132918686 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032937831 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.0099980854 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.20540 GePol: Number of points with low weight = 228 GePol: Fraction of low-weight points (<1% of avg) = 6.52% GePol: Cavity surface area = 391.357 Ang**2 GePol: Cavity volume = 491.232 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152734356 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2057.9947246498 Hartrees. Leave Link 301 at Mon Mar 5 20:17:26 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44942 LenP2D= 97189. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.88D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 20:17:29 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 20:17:29 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 -0.000030 0.000031 Rot= 1.000000 0.000008 0.000000 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46586664909 Leave Link 401 at Mon Mar 5 20:17:38 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2323. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 2206 510. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2878. Iteration 1 A^-1*A deviation from orthogonality is 8.53D-14 for 2093 2007. E= -1479.00724981928 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00724981928 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 3.12D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=6.57D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1479.00729496121 Delta-E= -0.000045141931 Rises=F Damp=F DIIS: error= 6.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00729496121 IErMin= 2 ErrMin= 6.23D-05 ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.111D+01 Coeff: -0.112D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.17D-04 DE=-4.51D-05 OVMax= 4.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.10D+00 E= -1479.00729783699 Delta-E= -0.000002875783 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00729783699 IErMin= 3 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 9.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.207D+00 0.830D+00 Coeff: -0.364D-01 0.207D+00 0.830D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=4.84D-05 DE=-2.88D-06 OVMax= 1.87D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.42D-07 CP: 1.00D+00 1.12D+00 9.19D-01 E= -1479.00729797960 Delta-E= -0.000000142607 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00729797960 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.110D+00 0.486D+00 0.622D+00 Coeff: 0.178D-02-0.110D+00 0.486D+00 0.622D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=3.03D-05 DE=-1.43D-07 OVMax= 9.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.12D+00 1.09D+00 6.82D-01 E= -1479.00729809301 Delta-E= -0.000000113414 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00729809301 IErMin= 5 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.578D-01 0.123D+00 0.229D+00 0.702D+00 Coeff: 0.324D-02-0.578D-01 0.123D+00 0.229D+00 0.702D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=4.09D-06 DE=-1.13D-07 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.57D-08 CP: 1.00D+00 1.12D+00 1.11D+00 7.20D-01 8.21D-01 E= -1479.00729809634 Delta-E= -0.000000003325 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00729809634 IErMin= 6 ErrMin= 7.54D-07 ErrMax= 7.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.137D-01 0.421D-02 0.360D-01 0.289D+00 0.683D+00 Coeff: 0.118D-02-0.137D-01 0.421D-02 0.360D-01 0.289D+00 0.683D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.76D-06 DE=-3.33D-09 OVMax= 5.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 1.12D+00 1.11D+00 7.22D-01 8.63D-01 CP: 9.16D-01 E= -1479.00729809675 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00729809675 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.265D-02-0.145D-01-0.164D-01 0.180D-01 0.246D+00 Coeff-Com: 0.765D+00 Coeff: 0.193D-04 0.265D-02-0.145D-01-0.164D-01 0.180D-01 0.246D+00 Coeff: 0.765D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.85D-07 DE=-4.14D-10 OVMax= 2.71D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.81D-09 CP: 1.00D+00 1.12D+00 1.11D+00 7.26D-01 8.78D-01 CP: 9.92D-01 9.20D-01 E= -1479.00729809668 Delta-E= 0.000000000076 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00729809675 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-04 0.257D-02-0.815D-02-0.117D-01-0.133D-01 0.738D-01 Coeff-Com: 0.392D+00 0.565D+00 Coeff: -0.870D-04 0.257D-02-0.815D-02-0.117D-01-0.133D-01 0.738D-01 Coeff: 0.392D+00 0.565D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=1.65D-07 DE= 7.64D-11 OVMax= 9.08D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00729810 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0036 KE= 1.473737099065D+03 PE=-7.595576110815D+03 EE= 2.584836989004D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 20:34:00 2018, MaxMem= 3087007744 cpu: 11709.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 20:34:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50188487D+02 Leave Link 801 at Mon Mar 5 20:34:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 20:34:00 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 20:34:01 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 20:34:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 20:34:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44942 LenP2D= 97189. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 20:34:23 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 20:34:23 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 20:39:12 2018, MaxMem= 3087007744 cpu: 3466.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.98498949D-01-1.70212786D-01 1.63078464D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000037836 -0.000114283 -0.000140961 2 6 -0.000083443 0.000018887 -0.000049324 3 6 -0.000402950 0.000300367 -0.000005427 4 6 0.000135320 -0.000230166 -0.000113344 5 6 -0.000438580 0.000405585 -0.000031984 6 6 0.000105245 -0.000185877 -0.000042329 7 6 -0.000195646 0.000141524 -0.000072657 8 8 0.000005916 -0.000028109 -0.000092265 9 14 0.000067030 0.000038819 0.000024339 10 1 0.000005541 -0.000006954 -0.000011041 11 6 -0.000003422 -0.000036353 -0.000061462 12 6 0.000059646 -0.000110321 0.000104896 13 6 0.000073625 -0.000025027 0.000044948 14 6 0.000042751 0.000019441 0.000021021 15 6 0.000127157 -0.000099686 0.000082275 16 6 0.000065806 -0.000001638 0.000038661 17 6 0.000151902 -0.000122740 0.000101185 18 6 0.000118725 -0.000076230 0.000075666 19 1 0.000001182 0.000007546 0.000000244 20 1 0.000011527 -0.000011614 0.000008062 21 1 0.000003954 0.000003317 0.000001487 22 1 0.000014687 -0.000016109 0.000009663 23 1 0.000011058 -0.000007933 0.000006989 24 1 0.000017779 -0.000004908 0.000017387 25 1 0.000000208 -0.000020313 0.000015603 26 6 -0.000005408 -0.000056600 -0.000039066 27 6 -0.000032820 -0.000157270 0.000083065 28 1 -0.000016465 0.000018971 -0.000003419 29 1 0.000000267 0.000113054 -0.000037156 30 1 0.000062757 -0.000008206 0.000012162 31 1 -0.000004069 -0.000003773 -0.000010731 32 1 0.000003633 0.000001762 0.000001661 33 1 -0.000012292 -0.000014726 0.000001146 34 1 -0.000001938 -0.000002627 -0.000006358 35 1 0.000000578 -0.000001270 -0.000005383 36 1 -0.000049634 0.000068759 0.000006024 37 1 0.000075111 0.000035858 -0.000039913 38 1 -0.000003249 -0.000016421 0.000015027 39 8 0.000060746 0.000061093 0.000078071 40 1 0.000007716 0.000003859 0.000010178 41 8 -0.000014268 0.000110742 0.000004156 42 1 -0.000003518 0.000009569 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438580 RMS 0.000094418 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 20:39:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 300 Point Number: 287 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449628 -0.307081 -1.280134 2 6 1.535511 -0.377564 0.552068 3 6 2.453908 0.380260 1.276531 4 6 0.682116 -1.232609 1.251320 5 6 2.523607 0.281417 2.659877 6 6 0.764634 -1.346181 2.630688 7 6 1.686621 -0.589418 3.340135 8 8 -0.330933 -0.530994 -1.246731 9 14 -1.645966 0.386021 -1.309775 10 1 1.171069 0.948454 -1.841925 11 6 1.519088 -1.962615 -2.107293 12 6 3.302175 -0.107396 -1.626853 13 6 -2.290963 0.937850 0.344550 14 6 -3.462023 0.413760 0.896119 15 6 -1.586686 1.894663 1.082058 16 6 -3.916435 0.831984 2.140409 17 6 -2.034587 2.315701 2.325822 18 6 -3.203159 1.783700 2.855833 19 1 -4.025538 -0.325396 0.339122 20 1 -0.672950 2.319504 0.677963 21 1 -4.828480 0.417142 2.551551 22 1 -1.474594 3.057110 2.882018 23 1 -3.556678 2.111796 3.825474 24 1 3.355582 0.258067 -2.660287 25 1 3.819157 0.626913 -1.012787 26 6 2.959546 -2.365228 -2.418251 27 6 3.892095 -1.503724 -1.557850 28 1 1.745749 -0.671889 4.417875 29 1 3.116571 1.069977 0.774958 30 1 -0.061478 -1.800890 0.710123 31 1 3.115895 -3.430733 -2.249056 32 1 3.177108 -2.169021 -3.470570 33 1 3.885823 -1.861235 -0.522888 34 1 1.031670 -2.642319 -1.406891 35 1 0.875383 -1.918854 -2.984019 36 1 3.236533 0.888157 3.203287 37 1 0.097264 -2.020423 3.152185 38 1 4.921645 -1.559091 -1.914548 39 8 -1.227819 1.708131 -2.201403 40 1 -1.884145 2.403376 -2.285867 41 8 -2.894682 -0.437707 -1.985996 42 1 -2.682409 -1.029450 -2.711052 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 31.88783 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. Point Number288 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 20:39:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.449846 -0.307770 -1.280955 2 6 0 1.534502 -0.377178 0.551173 3 6 0 2.448459 0.385720 1.275995 4 6 0 0.684479 -1.235808 1.249948 5 6 0 2.517329 0.287790 2.659440 6 6 0 0.766373 -1.348363 2.629439 7 6 0 1.684142 -0.587044 3.339287 8 8 0 -0.330865 -0.531322 -1.247760 9 14 0 -1.645534 0.386271 -1.309617 10 1 0 1.172025 0.947373 -1.843900 11 6 0 1.519029 -1.963159 -2.108241 12 6 0 3.303045 -0.109092 -1.625265 13 6 0 -2.289865 0.937447 0.345201 14 6 0 -3.461387 0.414049 0.896440 15 6 0 -1.584763 1.893181 1.083313 16 6 0 -3.915460 0.831922 2.140971 17 6 0 -2.032297 2.313841 2.327337 18 6 0 -3.201357 1.782560 2.856996 19 1 0 -4.025528 -0.324283 0.338992 20 1 0 -0.670658 2.317481 0.679487 21 1 0 -4.827881 0.417634 2.551835 22 1 0 -1.471654 3.054409 2.883997 23 1 0 -3.554605 2.110374 3.826831 24 1 0 3.358741 0.257518 -2.658150 25 1 0 3.819664 0.623726 -1.009113 26 6 0 2.959436 -2.366078 -2.418823 27 6 0 3.891600 -1.506052 -1.556619 28 1 0 1.742665 -0.668584 4.417137 29 1 0 3.107599 1.079632 0.774577 30 1 0 -0.056286 -1.807162 0.708389 31 1 0 3.115163 -3.431873 -2.250886 32 1 0 3.177811 -2.168609 -3.470744 33 1 0 3.883596 -1.864327 -0.521926 34 1 0 1.031298 -2.642860 -1.408043 35 1 0 0.875466 -1.919100 -2.985055 36 1 0 3.226379 0.898886 3.203357 37 1 0 0.101477 -2.024596 3.150779 38 1 0 4.921597 -1.562030 -1.911925 39 8 0 -1.227104 1.708807 -2.200519 40 1 0 -1.883069 2.404498 -2.284089 41 8 0 -2.894855 -0.436455 -1.985955 42 1 0 -2.683035 -1.027849 -2.711425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835395 0.000000 3 C 2.831280 1.393807 0.000000 4 C 2.802233 1.395733 2.396175 0.000000 5 C 4.125642 2.419281 1.388616 2.768999 0.000000 6 C 4.103797 2.419176 2.769164 1.386496 2.396611 7 C 4.634601 2.800004 2.405749 2.405319 1.386264 8 O 1.794996 2.596057 3.864576 2.786713 4.904016 9 Si 3.172364 3.762714 4.842124 3.822496 5.752611 10 H 1.403380 2.760832 3.417379 3.817836 4.746047 11 C 1.851892 3.096459 4.223047 3.535950 5.366019 12 C 1.895354 2.817178 3.064712 4.048854 4.374192 13 C 4.263847 4.049252 4.860298 3.793195 5.374651 14 C 5.420543 5.069926 5.922090 4.476070 6.234513 15 C 4.432019 3.894549 4.310040 3.868823 4.678527 16 C 6.464904 5.804435 6.437915 5.121413 6.476547 17 C 5.658440 4.808160 4.990005 4.598005 4.991420 18 C 6.567024 5.692947 6.030850 5.176183 5.914113 19 H 5.710011 5.564328 6.579863 4.883123 6.969081 20 H 3.902795 3.484305 3.717044 3.845476 4.266512 21 H 7.390964 6.716717 7.387416 5.900415 7.347145 22 H 6.098052 5.123947 5.007480 5.071981 4.859691 23 H 7.548605 6.543460 6.746702 5.983904 6.446162 24 H 2.420763 3.745723 4.040117 4.965373 5.383832 25 H 2.560784 2.942493 2.675550 4.288427 3.907328 26 C 2.794680 3.847991 4.635210 4.462378 5.746932 27 C 2.733868 3.357537 3.699345 4.270301 4.783476 28 H 5.717008 3.882516 3.387695 3.387120 2.145753 29 H 2.982991 2.155653 1.080462 3.385077 2.127943 30 H 2.911030 2.144802 3.377078 1.080955 3.849534 31 H 3.670704 4.436348 5.239981 4.794451 6.189071 32 H 3.353171 4.699521 5.439492 5.419571 6.636963 33 H 2.986994 2.980168 3.217895 3.710650 4.076688 34 H 2.375706 3.037278 4.287739 3.027374 5.228902 35 H 2.414593 3.913663 5.093432 4.294021 6.279045 36 H 4.972036 3.394830 2.140846 3.851490 1.082606 37 H 4.940229 3.394923 3.851333 2.138981 3.380072 38 H 3.744909 4.352371 4.480287 5.296888 5.486320 39 O 3.475376 4.421493 5.229385 4.922461 6.297560 40 H 4.412596 5.239868 5.959178 5.686259 6.948556 41 O 4.403410 5.104874 6.314056 4.890978 7.169098 42 H 4.432321 5.371735 6.650559 5.203448 7.590842 6 7 8 9 10 6 C 0.000000 7 C 1.387729 0.000000 8 O 4.111467 5.010426 0.000000 9 Si 4.933803 5.800551 1.604418 0.000000 10 H 5.044375 5.429745 2.191027 2.922145 0.000000 11 C 4.836329 5.621078 2.492527 4.021452 2.943040 12 C 5.106172 5.243669 3.677783 4.983317 2.388549 13 C 4.447838 5.203976 2.921042 1.859402 4.095967 14 C 4.897278 5.783265 3.910433 2.857408 5.409474 15 C 4.292546 4.682593 3.589481 2.828530 4.130739 16 C 5.187659 5.899574 5.117739 4.154242 6.463361 17 C 4.619043 4.821940 4.875566 4.134313 5.434532 18 C 5.059382 5.451213 5.517499 4.661638 6.474753 19 H 5.408993 6.455319 4.026311 2.981135 5.778986 20 H 4.393835 4.588670 3.456215 2.938790 3.411767 21 H 5.866894 6.635955 5.963270 5.003911 7.456674 22 H 4.945500 4.840095 5.588407 4.973489 5.812198 23 H 5.662814 5.912549 6.566775 5.744578 7.473339 24 H 6.103918 6.283854 4.027985 5.184389 2.433234 25 H 5.143032 4.993496 4.314856 5.478601 2.794925 26 C 5.597340 6.160128 3.945098 5.478276 3.808455 27 C 5.226374 5.448610 4.344503 5.856770 3.673950 28 H 2.147349 1.082512 6.034022 6.737085 6.491342 29 H 3.849287 3.373689 4.302099 5.236114 3.258889 30 H 2.139555 3.382219 2.351527 3.377751 3.950998 31 H 5.803051 6.433577 4.614604 6.174824 4.808245 32 H 6.610602 7.149050 4.464658 5.870480 4.047115 33 H 4.462555 4.623637 4.479444 6.021373 4.123820 34 H 4.248196 5.214377 2.517890 4.043606 3.619329 35 H 5.644483 6.513497 2.529695 3.804901 3.099492 36 H 3.380997 2.145917 5.874685 6.660724 5.449543 37 H 1.082208 2.146373 4.665183 5.362785 5.909779 38 H 6.159181 6.245553 5.393684 6.876471 4.512318 39 O 6.053819 6.666014 2.594065 1.648603 2.542200 40 H 6.726534 7.300458 3.478844 2.253721 3.413295 41 O 5.961378 7.024820 2.669827 1.641681 4.298218 42 H 6.366001 7.475137 2.814526 2.245264 4.417646 11 12 13 14 15 11 C 0.000000 12 C 2.617927 0.000000 13 C 5.379643 6.021513 0.000000 14 C 6.283611 7.238108 1.396522 0.000000 15 C 5.889897 5.936004 1.398358 2.396763 0.000000 16 C 7.443249 8.196148 2.424559 1.389121 2.770751 17 C 7.111891 7.068206 2.426864 2.774702 1.387386 18 C 7.808074 8.122576 2.802525 2.405040 2.402408 19 H 6.278293 7.590296 2.145816 1.083577 3.380606 20 H 5.557880 5.195233 2.153619 3.385010 1.085677 21 H 8.226041 9.156285 3.403082 2.146544 3.853779 22 H 7.683919 7.289645 3.405362 3.857580 2.145626 23 H 8.806845 9.037629 3.885496 3.387241 3.384427 24 H 2.935702 1.097432 6.433442 7.692448 6.411877 25 H 3.632214 1.087916 6.265695 7.529196 5.932755 26 C 1.527605 2.416979 6.790307 7.742548 7.145347 27 C 2.478373 1.517434 6.913618 7.985656 6.965240 28 H 6.656312 6.265655 5.951579 6.375700 5.361790 29 H 4.482496 2.685238 5.416382 6.603743 4.772362 30 H 3.230999 4.428824 3.557198 4.069872 4.021112 31 H 2.173733 3.386381 7.419228 8.243045 7.846170 32 H 2.156428 2.768228 7.355575 8.355918 7.740780 33 H 2.849095 2.152962 6.834725 7.819945 6.826317 34 H 1.090941 3.409985 5.188698 5.902504 5.798818 35 H 1.088539 3.319382 5.410156 6.270398 6.094082 36 H 6.270520 4.933303 6.212849 7.091061 5.350729 37 H 5.447066 6.060510 4.729005 4.870630 4.739915 38 H 3.431751 2.193835 7.959094 9.059041 7.952524 39 O 4.586185 4.915071 2.864462 4.032316 3.308393 40 H 5.539099 5.800687 3.038237 4.070471 3.419039 41 O 4.672061 6.217011 2.772707 3.058188 4.069883 42 H 4.346950 6.152805 3.655124 3.962523 4.913110 16 17 18 19 20 16 C 0.000000 17 C 2.403563 0.000000 18 C 1.387929 1.389064 0.000000 19 H 2.143842 3.858262 3.385025 0.000000 20 H 3.856366 2.137636 3.381142 4.283691 0.000000 21 H 1.083031 3.385452 2.145164 2.467973 4.939394 22 H 3.385812 1.082882 2.147138 4.941143 2.458561 23 H 2.146340 2.146463 1.082971 4.279527 4.273854 24 H 8.733585 7.625408 8.705025 7.990543 5.623106 25 H 8.354550 6.945058 8.098421 8.016429 5.087549 26 C 8.847775 8.327369 9.110479 7.782300 6.686765 27 C 8.949217 8.047935 8.978029 8.226229 6.358755 28 H 6.280670 5.245232 5.734587 7.072613 5.358240 29 H 7.159033 5.509344 6.680830 7.283008 3.977001 30 H 4.889814 4.848534 5.233936 4.253265 4.170247 31 H 9.321911 8.970491 9.652937 8.206951 7.481617 32 H 9.529377 8.991959 9.815590 8.354861 7.222197 33 H 8.670989 7.782878 8.655256 8.103527 6.298582 34 H 7.009995 6.921529 7.462591 5.830902 5.644414 35 H 7.536395 7.388802 8.028221 6.132901 5.811023 36 H 7.220735 5.515722 6.497433 7.892458 4.854815 37 H 5.031420 4.904395 5.048708 5.275356 5.055404 38 H 10.012519 9.019443 9.995562 9.308581 7.282810 39 O 5.181189 4.638521 5.429693 4.291124 2.995755 40 H 5.117105 4.614730 5.343729 4.349359 3.203169 41 O 4.436432 5.187738 5.335929 2.587736 4.431229 42 H 5.340727 6.081075 6.258943 3.406220 5.170994 21 22 23 24 25 21 H 0.000000 22 H 4.281025 0.000000 23 H 2.472289 2.473626 0.000000 24 H 9.705172 7.865793 9.658282 0.000000 25 H 9.354296 7.004467 8.942948 1.750966 0.000000 26 C 9.648772 8.782718 10.073706 2.664578 3.415582 27 C 9.829004 8.323543 9.874515 2.146506 2.200203 28 H 6.916016 5.151994 6.011001 7.316355 5.952157 29 H 8.158966 5.414698 7.400247 3.538723 1.973939 30 H 5.578183 5.511026 6.108192 5.221005 4.886923 31 H 10.048720 9.459269 10.589663 3.719785 4.299559 32 H 10.346555 9.448818 10.811555 2.564983 3.777398 33 H 9.515523 8.029507 9.488771 3.056330 2.536109 34 H 7.705663 7.559448 8.427790 3.923258 4.313318 35 H 8.285267 8.043043 9.069950 3.318312 4.363326 36 H 8.094887 5.178782 6.916515 5.897977 4.262933 37 H 5.533696 5.323740 5.560752 7.039991 6.176020 38 H 10.903968 9.229628 10.875011 2.511996 2.608995 39 O 6.100622 5.265240 6.473597 4.831733 5.297802 40 H 6.000475 5.225013 6.342230 5.676797 6.108836 41 O 5.005756 6.158577 6.380446 6.327789 6.867530 42 H 5.864443 7.031431 7.304579 6.177222 6.921753 26 27 28 29 30 26 C 0.000000 27 C 1.533614 0.000000 28 H 7.147892 6.403517 0.000000 29 H 4.700284 3.568598 4.264686 0.000000 30 H 4.380230 4.561440 4.276376 4.283471 0.000000 31 H 1.090125 2.189441 7.347247 5.432049 4.631963 32 H 1.092345 2.147639 8.156493 5.345909 5.296713 33 H 2.168881 1.094995 5.514320 3.309077 4.127906 34 H 2.194539 3.081515 6.191650 4.788716 2.522006 35 H 2.205298 3.362753 7.557001 5.301853 3.810803 36 H 6.506931 5.374348 2.476213 2.438391 4.931881 37 H 6.269371 6.065766 2.477080 4.931464 2.457120 38 H 2.180255 1.090994 7.138688 4.181657 5.630759 39 O 5.846320 6.078738 7.633143 5.294970 4.711114 40 H 6.799000 7.012020 8.215607 6.001456 5.479976 41 O 6.179284 6.883629 7.909491 6.778533 4.146782 42 H 5.806372 6.692390 8.398350 7.079910 4.382039 31 32 33 34 35 31 H 0.000000 32 H 1.757217 0.000000 33 H 2.457029 3.047334 0.000000 34 H 2.382314 3.014492 3.086571 0.000000 35 H 2.800666 2.366208 3.888297 1.742148 0.000000 36 H 6.965386 7.345441 4.684550 6.215091 7.194740 37 H 6.343557 7.302680 5.274360 4.693579 6.185358 38 H 2.621910 2.416329 1.760944 4.068969 4.201224 39 O 6.729369 6.004257 6.457880 4.966427 4.265912 40 H 7.684182 6.923436 7.387998 5.893794 5.176328 41 O 6.720345 6.487082 7.080226 4.540582 4.172740 42 H 6.293690 6.018921 6.972392 4.254802 3.678605 36 37 38 39 40 36 H 0.000000 37 H 4.279547 0.000000 38 H 5.924185 7.005604 0.000000 39 O 7.049209 6.658815 6.970522 0.000000 40 H 7.647574 7.286500 7.885134 0.959823 0.000000 41 O 8.135208 6.155179 7.897425 2.725726 3.030447 42 H 8.580101 6.566007 7.665180 3.141663 3.550150 41 42 41 O 0.000000 42 H 0.959647 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3836118 0.2165152 0.1613372 Leave Link 202 at Mon Mar 5 20:39:14 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.1677418876 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032945371 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.1644473505 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3499 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-09 GePol: Maximum weight of points = 0.20538 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 391.351 Ang**2 GePol: Cavity volume = 491.267 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152725715 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.1491747790 Hartrees. Leave Link 301 at Mon Mar 5 20:39:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44939 LenP2D= 97187. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.89D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 20:39:17 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 20:39:17 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 -0.000004 0.000034 Rot= 1.000000 0.000012 -0.000001 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46592574082 Leave Link 401 at Mon Mar 5 20:39:26 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2011 1793. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-13 for 2690 2559. E= -1479.00728580672 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00728580672 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 3.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=5.58D-04 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.29D-05 CP: 1.00D+00 E= -1479.00733105805 Delta-E= -0.000045251324 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00733105805 IErMin= 2 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-07 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.111D+01 Coeff: -0.113D+00 0.111D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.23D-04 DE=-4.53D-05 OVMax= 4.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.09D+00 E= -1479.00733396477 Delta-E= -0.000002906721 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00733396477 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.132D+00 0.897D+00 Coeff: -0.288D-01 0.132D+00 0.897D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=4.30D-05 DE=-2.91D-06 OVMax= 1.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.90D-07 CP: 1.00D+00 1.12D+00 9.62D-01 E= -1479.00733408556 Delta-E= -0.000000120789 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00733408556 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.111D+00 0.524D+00 0.585D+00 Coeff: 0.200D-02-0.111D+00 0.524D+00 0.585D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=3.01D-05 DE=-1.21D-07 OVMax= 7.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 1.00D+00 1.12D+00 1.12D+00 6.45D-01 E= -1479.00733417992 Delta-E= -0.000000094364 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00733417992 IErMin= 5 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 9.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.553D-01 0.125D+00 0.218D+00 0.710D+00 Coeff: 0.316D-02-0.553D-01 0.125D+00 0.218D+00 0.710D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=4.74D-06 DE=-9.44D-08 OVMax= 1.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.61D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.90D-01 8.27D-01 E= -1479.00733418332 Delta-E= -0.000000003400 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00733418332 IErMin= 6 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.132D-01 0.390D-02 0.375D-01 0.297D+00 0.673D+00 Coeff: 0.115D-02-0.132D-01 0.390D-02 0.375D-01 0.297D+00 0.673D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=2.17D-06 DE=-3.40D-09 OVMax= 4.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-08 CP: 1.00D+00 1.12D+00 1.14D+00 6.94D-01 8.73D-01 CP: 9.18D-01 E= -1479.00733418358 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00733418358 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-04 0.317D-02-0.161D-01-0.165D-01 0.121D-01 0.229D+00 Coeff-Com: 0.788D+00 Coeff: -0.242D-04 0.317D-02-0.161D-01-0.165D-01 0.121D-01 0.229D+00 Coeff: 0.788D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=7.16D-07 DE=-2.59D-10 OVMax= 1.95D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.99D-09 CP: 1.00D+00 1.12D+00 1.14D+00 6.97D-01 8.86D-01 CP: 9.94D-01 9.11D-01 E= -1479.00733418379 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 6.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00733418379 IErMin= 8 ErrMin= 6.95D-08 ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.865D-04 0.251D-02-0.863D-02-0.110D-01-0.122D-01 0.738D-01 Coeff-Com: 0.399D+00 0.557D+00 Coeff: -0.865D-04 0.251D-02-0.863D-02-0.110D-01-0.122D-01 0.738D-01 Coeff: 0.399D+00 0.557D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=1.71D-07 DE=-2.16D-10 OVMax= 6.25D-07 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00733418 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737372858D+03 PE=-7.595885972061D+03 EE= 2.584992090240D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 20:55:39 2018, MaxMem= 3087007744 cpu: 11616.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 20:55:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50403020D+02 Leave Link 801 at Mon Mar 5 20:55:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 20:55:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 20:55:40 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 20:55:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 20:55:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44939 LenP2D= 97187. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 20:56:02 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 20:56:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 21:00:51 2018, MaxMem= 3087007744 cpu: 3465.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.98268824D-01-1.69861896D-01 1.63197700D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000038932 -0.000123021 -0.000141044 2 6 -0.000026920 0.000078553 -0.000051891 3 6 -0.000290434 0.000472833 -0.000114080 4 6 0.000194587 -0.000163834 -0.000058332 5 6 -0.000362889 0.000488029 0.000009614 6 6 0.000168937 -0.000063737 -0.000146207 7 6 -0.000127633 0.000213686 -0.000044611 8 8 0.000002931 -0.000029667 -0.000091558 9 14 0.000066785 0.000038447 0.000024563 10 1 0.000004963 -0.000004573 -0.000009783 11 6 -0.000004361 -0.000036212 -0.000064482 12 6 0.000059392 -0.000108800 0.000103451 13 6 0.000073251 -0.000025335 0.000044354 14 6 0.000042248 0.000019318 0.000021048 15 6 0.000127442 -0.000100193 0.000082073 16 6 0.000065847 -0.000002784 0.000038714 17 6 0.000152194 -0.000123559 0.000100903 18 6 0.000119642 -0.000077067 0.000076325 19 1 0.000000888 0.000007250 0.000000034 20 1 0.000009676 -0.000010316 0.000007736 21 1 0.000003811 0.000003095 0.000001537 22 1 0.000014750 -0.000015768 0.000009752 23 1 0.000011023 -0.000007906 0.000007035 24 1 0.000017176 -0.000005398 0.000014596 25 1 -0.000004140 -0.000015910 0.000023082 26 6 -0.000006647 -0.000057385 -0.000038437 27 6 -0.000033284 -0.000154339 0.000079548 28 1 -0.000021611 0.000012211 -0.000008330 29 1 -0.000149682 -0.000110381 0.000067858 30 1 -0.000010007 -0.000082901 -0.000040952 31 1 -0.000004079 -0.000004598 -0.000010319 32 1 0.000003812 0.000001960 0.000000748 33 1 -0.000012223 -0.000016481 0.000003382 34 1 -0.000001722 -0.000002541 -0.000006530 35 1 0.000000813 -0.000001620 -0.000005670 36 1 -0.000112332 -0.000008359 -0.000043475 37 1 -0.000061260 -0.000151728 0.000054600 38 1 -0.000001659 -0.000016125 0.000014375 39 8 0.000062908 0.000060150 0.000078410 40 1 0.000007075 0.000004639 0.000009995 41 8 -0.000014893 0.000111622 0.000003936 42 1 -0.000003304 0.000008746 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488029 RMS 0.000099759 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 21:00:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 300 Point Number: 288 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.449846 -0.307770 -1.280955 2 6 1.534502 -0.377178 0.551173 3 6 2.448459 0.385720 1.275995 4 6 0.684479 -1.235808 1.249948 5 6 2.517329 0.287790 2.659440 6 6 0.766373 -1.348363 2.629439 7 6 1.684142 -0.587044 3.339287 8 8 -0.330865 -0.531322 -1.247760 9 14 -1.645534 0.386271 -1.309617 10 1 1.172025 0.947373 -1.843900 11 6 1.519029 -1.963159 -2.108241 12 6 3.303045 -0.109092 -1.625265 13 6 -2.289865 0.937447 0.345201 14 6 -3.461387 0.414049 0.896440 15 6 -1.584763 1.893181 1.083313 16 6 -3.915460 0.831922 2.140971 17 6 -2.032297 2.313841 2.327337 18 6 -3.201357 1.782560 2.856996 19 1 -4.025528 -0.324283 0.338992 20 1 -0.670658 2.317481 0.679487 21 1 -4.827881 0.417634 2.551835 22 1 -1.471654 3.054409 2.883997 23 1 -3.554605 2.110374 3.826831 24 1 3.358741 0.257518 -2.658150 25 1 3.819664 0.623726 -1.009113 26 6 2.959436 -2.366078 -2.418823 27 6 3.891600 -1.506052 -1.556619 28 1 1.742665 -0.668584 4.417137 29 1 3.107599 1.079632 0.774577 30 1 -0.056286 -1.807162 0.708389 31 1 3.115163 -3.431873 -2.250886 32 1 3.177811 -2.168609 -3.470744 33 1 3.883596 -1.864327 -0.521926 34 1 1.031298 -2.642860 -1.408043 35 1 0.875466 -1.919100 -2.985055 36 1 3.226379 0.898886 3.203357 37 1 0.101477 -2.024596 3.150779 38 1 4.921597 -1.562030 -1.911925 39 8 -1.227104 1.708807 -2.200519 40 1 -1.883069 2.404498 -2.284089 41 8 -2.894855 -0.436455 -1.985955 42 1 -2.683035 -1.027849 -2.711425 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11145 NET REACTION COORDINATE UP TO THIS POINT = 31.99927 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. Point Number289 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 21:00:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450044 -0.308460 -1.281783 2 6 0 1.533351 -0.376347 0.550326 3 6 0 2.443160 0.390922 1.275420 4 6 0 0.686747 -1.238868 1.248591 5 6 0 2.511027 0.294370 2.659036 6 6 0 0.768127 -1.350745 2.628150 7 6 0 1.681465 -0.584133 3.338517 8 8 0 -0.330806 -0.531678 -1.248792 9 14 0 -1.645103 0.386516 -1.309448 10 1 0 1.172970 0.946255 -1.845975 11 6 0 1.518970 -1.963711 -2.109197 12 6 0 3.303892 -0.110765 -1.623677 13 6 0 -2.288776 0.937049 0.345847 14 6 0 -3.460756 0.414342 0.896762 15 6 0 -1.582848 1.891708 1.084557 16 6 0 -3.914476 0.831856 2.141541 17 6 0 -2.029994 2.311970 2.328856 18 6 0 -3.199529 1.781401 2.858174 19 1 0 -4.025530 -0.323163 0.338861 20 1 0 -0.668403 2.315502 0.680981 21 1 0 -4.827268 0.418117 2.552137 22 1 0 -1.468667 3.051664 2.885997 23 1 0 -3.552475 2.108899 3.828227 24 1 0 3.361893 0.256956 -2.656027 25 1 0 3.819975 0.620686 -1.005425 26 6 0 2.959332 -2.366909 -2.419407 27 6 0 3.891104 -1.508358 -1.555367 28 1 0 1.739565 -0.665294 4.416400 29 1 0 3.100272 1.085380 0.773857 30 1 0 -0.050576 -1.814776 0.706337 31 1 0 3.114454 -3.432999 -2.252751 32 1 0 3.178526 -2.168148 -3.470925 33 1 0 3.881312 -1.867466 -0.520950 34 1 0 1.030935 -2.643443 -1.409233 35 1 0 0.875556 -1.919345 -2.986104 36 1 0 3.216974 0.908148 3.203145 37 1 0 0.106922 -2.032116 3.149051 38 1 0 4.921567 -1.564973 -1.909237 39 8 0 -1.226371 1.709471 -2.199631 40 1 0 -1.881925 2.405678 -2.282195 41 8 0 -2.895032 -0.435201 -1.985918 42 1 0 -2.683680 -1.026166 -2.711878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835259 0.000000 3 C 2.831025 1.393633 0.000000 4 C 2.801977 1.395799 2.396230 0.000000 5 C 4.125427 2.419166 1.388640 2.769145 0.000000 6 C 4.103528 2.419167 2.769299 1.386478 2.396884 7 C 4.634299 2.799843 2.405677 2.405396 1.386230 8 O 1.795088 2.595388 3.862347 2.787912 4.901988 9 Si 3.172332 3.760757 4.836885 3.823998 5.747240 10 H 1.403350 2.760690 3.415389 3.819361 4.744520 11 C 1.851815 3.097256 4.225406 3.534506 5.368346 12 C 1.895449 2.816316 3.065504 4.046231 4.374289 13 C 4.263713 4.046663 4.853203 3.795168 5.366748 14 C 5.420744 5.068167 5.916093 4.478691 6.227535 15 C 4.431562 3.891038 4.300875 3.870204 4.668006 16 C 6.465102 5.802633 6.431495 5.124111 6.468677 17 C 5.658094 4.804961 4.980889 4.599577 4.980020 18 C 6.566985 5.690536 6.023162 5.178410 5.904352 19 H 5.710395 5.563157 6.575029 4.885866 6.963557 20 H 3.901979 3.480064 3.706642 3.846058 4.255168 21 H 7.391312 6.715348 7.381725 5.903321 7.340116 22 H 6.097516 5.120423 4.997589 5.073025 4.846870 23 H 7.548578 6.541155 6.739132 5.986073 6.436270 24 H 2.421448 3.745041 4.039590 4.963863 5.382867 25 H 2.560520 2.939913 2.674073 4.284349 3.904882 26 C 2.794521 3.849035 4.639376 4.459969 5.750996 27 C 2.733748 3.357736 3.703669 4.266463 4.787028 28 H 5.716681 3.882337 3.387682 3.387097 2.145795 29 H 2.981896 2.154496 1.079645 3.384169 2.127629 30 H 2.910922 2.145284 3.377525 1.081367 3.850108 31 H 3.670937 4.438496 5.246046 4.792428 6.195406 32 H 3.352377 4.699746 5.442187 5.417228 6.639727 33 H 2.986709 2.980602 3.224212 3.705625 4.082098 34 H 2.375719 3.038424 4.290584 3.025777 5.231847 35 H 2.414476 3.914062 5.094635 4.293174 6.280358 36 H 4.971596 3.394402 2.140663 3.851235 1.082193 37 H 4.940371 3.395533 3.852222 2.139436 3.381179 38 H 3.744863 4.352274 4.484425 5.292629 5.489715 39 O 3.475297 4.419159 5.223027 4.923714 6.291049 40 H 4.412412 5.237074 5.951657 5.687463 6.940562 41 O 4.403583 5.103584 6.309920 4.892552 7.164728 42 H 4.432600 5.370996 6.647644 5.204838 7.587852 6 7 8 9 10 6 C 0.000000 7 C 1.387984 0.000000 8 O 4.112080 5.009529 0.000000 9 Si 4.934210 5.797567 1.604411 0.000000 10 H 5.045582 5.429513 2.191405 2.922791 0.000000 11 C 4.835488 5.622030 2.492525 4.021756 2.942261 12 C 5.103497 5.242110 3.678143 4.983832 2.389045 13 C 4.448322 5.199315 2.921246 1.859409 4.097299 14 C 4.898642 5.779408 3.910876 2.857400 5.410819 15 C 4.292233 4.676095 3.589558 2.828557 4.132364 16 C 5.189153 5.895111 5.118230 4.154240 6.464943 17 C 4.618933 4.814743 4.875771 4.134340 5.436301 18 C 5.060193 5.445235 5.517887 4.661654 6.476514 19 H 5.410723 6.452583 4.026799 2.981107 5.780081 20 H 4.392773 4.581731 3.456072 2.938833 3.413356 21 H 5.868824 6.632231 5.963836 5.003899 7.458229 22 H 4.944790 4.831887 5.588520 4.973520 5.813996 23 H 5.663650 5.906468 6.567185 5.744595 7.475168 24 H 6.102036 6.282183 4.029675 5.186528 2.433660 25 H 5.138403 4.989453 4.314645 5.478535 2.796276 26 C 5.595694 6.161567 3.945050 5.478520 3.807488 27 C 5.222992 5.448559 4.344239 5.856672 3.673939 28 H 2.147411 1.082495 6.033133 6.734064 6.491183 29 H 3.848637 3.373094 4.298637 5.229451 3.255360 30 H 2.139851 3.382723 2.355292 3.384020 3.954068 31 H 5.802088 6.436752 4.614695 6.175103 4.807566 32 H 6.608849 7.149741 4.464451 5.870749 4.045024 33 H 4.458222 4.624041 4.478395 6.020251 4.124055 34 H 4.247422 5.215848 2.517862 4.043734 3.618957 35 H 5.643996 6.514070 2.529661 3.805509 3.098389 36 H 3.380839 2.145465 5.871933 6.653976 5.447295 37 H 1.082958 2.147495 4.667328 5.366338 5.912482 38 H 6.155066 6.244936 5.393636 6.876715 4.512455 39 O 6.053958 6.662372 2.594009 1.648628 2.542520 40 H 6.726438 7.295828 3.478786 2.253738 3.413588 41 O 5.962094 7.022542 2.669815 1.641691 4.298446 42 H 6.366806 7.473764 2.814455 2.245245 4.417464 11 12 13 14 15 11 C 0.000000 12 C 2.618221 0.000000 13 C 5.379644 6.021202 0.000000 14 C 6.283995 7.238012 1.396520 0.000000 15 C 5.889447 5.935037 1.398356 2.396751 0.000000 16 C 7.443541 8.195746 2.424559 1.389120 2.770739 17 C 7.111462 7.067001 2.426871 2.774702 1.387386 18 C 7.808000 8.121685 2.802532 2.405042 2.402404 19 H 6.279001 7.590593 2.145809 1.083576 3.380593 20 H 5.557100 5.193973 2.153615 3.384998 1.085673 21 H 8.226534 9.156031 3.403079 2.146540 3.853767 22 H 7.683223 7.288034 3.405369 3.857583 2.145629 23 H 8.806742 9.036589 3.885504 3.387244 3.384424 24 H 2.937133 1.097419 6.434581 7.693870 6.412086 25 H 3.632086 1.087934 6.264413 7.527945 5.930769 26 C 1.527561 2.417041 6.790096 7.742730 7.144577 27 C 2.478123 1.517481 6.912709 7.984959 6.963749 28 H 6.657174 6.263957 5.946800 6.371562 5.355172 29 H 4.484358 2.687080 5.408053 6.596400 4.762175 30 H 3.226900 4.425503 3.565394 4.078549 4.028515 31 H 2.173703 3.386570 7.419227 8.243473 7.845685 32 H 2.156439 2.767827 7.355365 8.356197 7.739866 33 H 2.848237 2.153002 6.832761 7.818089 6.823935 34 H 1.090946 3.409807 5.188517 5.902792 5.798141 35 H 1.088539 3.320238 5.410535 6.271073 6.094108 36 H 6.273099 4.933960 6.203086 7.082043 5.337987 37 H 5.444973 6.057322 4.734265 4.877119 4.744877 38 H 3.431711 2.193886 7.958302 9.058403 7.951029 39 O 4.586648 4.916123 2.864402 4.032058 3.308500 40 H 5.539636 5.801623 3.037927 4.069877 3.418863 41 O 4.672788 6.217968 2.772678 3.058040 4.069907 42 H 4.347928 6.154117 3.655112 3.962473 4.913119 16 17 18 19 20 16 C 0.000000 17 C 2.403560 0.000000 18 C 1.387929 1.389063 0.000000 19 H 2.143842 3.858261 3.385026 0.000000 20 H 3.856350 2.137623 3.381129 4.283679 0.000000 21 H 1.083031 3.385451 2.145165 2.467969 4.939377 22 H 3.385816 1.082886 2.147144 4.941145 2.458547 23 H 2.146344 2.146463 1.082972 4.279531 4.273841 24 H 8.734570 7.625259 8.705320 7.992491 5.622857 25 H 8.352828 6.942622 8.096178 8.015604 5.085461 26 C 8.847801 8.326540 9.110044 7.782881 6.685644 27 C 8.948230 8.046210 8.976577 8.225928 6.357064 28 H 6.275717 5.237510 5.727917 7.069632 5.351337 29 H 7.151330 5.499288 6.672055 7.276694 3.965443 30 H 4.898388 4.855996 5.242023 4.261480 4.176309 31 H 9.322266 8.970013 9.652870 8.207734 7.480779 32 H 9.529454 8.990973 9.815092 8.355649 7.220825 33 H 8.668882 7.780271 8.652804 8.101993 6.296171 34 H 7.010192 6.920890 7.462361 5.831584 5.643393 35 H 7.536993 7.388847 8.028539 6.133828 5.810788 36 H 7.210438 5.501433 6.484836 7.885057 4.841293 37 H 5.038755 4.910215 5.055704 5.281558 5.059080 38 H 10.011456 9.017556 9.993930 9.308415 7.281146 39 O 5.180916 4.638535 5.429541 4.290785 2.996085 40 H 5.116407 4.614379 5.343144 4.348741 3.203307 41 O 4.436284 5.187727 5.335847 2.587504 4.431319 42 H 5.340673 6.081074 6.258914 3.406139 5.171033 21 22 23 24 25 21 H 0.000000 22 H 4.281032 0.000000 23 H 2.472296 2.473633 0.000000 24 H 9.706354 7.865032 9.658350 0.000000 25 H 9.352652 7.001611 8.940469 1.751178 0.000000 26 C 9.649029 8.781538 10.073203 2.665091 3.415520 27 C 9.828169 8.321458 9.872918 2.146590 2.200074 28 H 6.911768 5.143021 6.003980 7.314486 5.947944 29 H 8.151896 5.403944 7.391604 3.538196 1.974780 30 H 5.586553 5.517621 6.115940 5.219436 4.882906 31 H 10.049328 9.458467 10.589564 3.720164 4.299529 32 H 10.346921 9.447397 10.810973 2.564920 3.777267 33 H 9.513523 8.026668 9.486201 3.056389 2.535622 34 H 7.706110 7.558522 8.427538 3.924306 4.312349 35 H 8.286015 8.042878 9.070244 3.320709 4.363995 36 H 8.085405 5.162410 6.903475 5.897029 4.261257 37 H 5.541315 5.328837 5.567807 7.038012 6.171207 38 H 10.903040 9.227280 10.873142 2.511912 2.609116 39 O 6.100275 5.265340 6.473436 4.834280 5.298792 40 H 5.999684 5.224776 6.341614 5.679294 6.109664 41 O 5.005560 6.158595 6.380357 6.330658 6.867866 42 H 5.864365 7.031441 7.304547 6.180492 6.922546 26 27 28 29 30 26 C 0.000000 27 C 1.533581 0.000000 28 H 7.149236 6.403271 0.000000 29 H 4.704795 3.574658 4.264329 0.000000 30 H 4.374319 4.554782 4.276737 4.282908 0.000000 31 H 1.090131 2.189469 7.350380 5.438410 4.625177 32 H 1.092357 2.147662 8.157149 5.348808 5.291643 33 H 2.168784 1.095022 5.514501 3.317506 4.119314 34 H 2.194457 3.080640 6.192999 4.790842 2.516344 35 H 2.205353 3.362952 7.557528 5.302362 3.808251 36 H 6.511948 5.379349 2.475974 2.438539 4.932064 37 H 6.265465 6.060191 2.477882 4.931579 2.457416 38 H 2.180307 1.091001 7.137804 4.188136 5.623685 39 O 5.846818 6.079313 7.629426 5.286867 4.716722 40 H 6.799572 7.012547 8.210799 5.992072 5.486109 41 O 6.180047 6.883943 7.907092 6.772901 4.152396 42 H 5.807471 6.693117 8.396885 7.075527 4.386267 31 32 33 34 35 31 H 0.000000 32 H 1.757242 0.000000 33 H 2.457255 3.047404 0.000000 34 H 2.382430 3.014736 3.084775 0.000000 35 H 2.800288 2.366564 3.887704 1.742121 0.000000 36 H 6.973011 7.349034 4.691936 6.218248 7.196094 37 H 6.339337 7.299133 5.267071 4.690999 6.184145 38 H 2.621675 2.416792 1.760958 4.068184 4.201836 39 O 6.729827 6.004601 6.457621 4.966691 4.266725 40 H 7.684713 6.923953 7.387600 5.894102 5.177356 41 O 6.721005 6.488178 7.079290 4.541157 4.173774 42 H 6.294601 6.020443 6.971877 4.255682 3.679828 36 37 38 39 40 36 H 0.000000 37 H 4.280246 0.000000 38 H 5.929454 6.998951 0.000000 39 O 7.040982 6.662248 6.971618 0.000000 40 H 7.637429 7.290265 7.886232 0.959829 0.000000 41 O 8.129427 6.158715 7.898194 2.725751 3.030636 42 H 8.575943 6.568857 7.666442 3.141633 3.550351 41 42 41 O 0.000000 42 H 0.959650 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3837081 0.2165830 0.1614065 Leave Link 202 at Mon Mar 5 21:00:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.3162599993 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032950778 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.3129649215 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3497 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.87D-10 GePol: Maximum weight of points = 0.20536 GePol: Number of points with low weight = 226 GePol: Fraction of low-weight points (<1% of avg) = 6.46% GePol: Cavity surface area = 391.341 Ang**2 GePol: Cavity volume = 491.301 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152704693 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.2976944522 Hartrees. Leave Link 301 at Mon Mar 5 21:00:53 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44936 LenP2D= 97189. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.88D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 21:00:56 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 21:00:56 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000007 -0.000058 0.000027 Rot= 1.000000 0.000006 -0.000002 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46594890263 Leave Link 401 at Mon Mar 5 21:01:05 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1902 1328. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-13 for 2618 2558. E= -1479.00732065253 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00732065253 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 3.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=7.51D-04 OVMax= 1.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 E= -1479.00736600266 Delta-E= -0.000045350130 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00736600266 IErMin= 2 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=1.23D-04 DE=-4.54D-05 OVMax= 4.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 1.08D+00 E= -1479.00736876210 Delta-E= -0.000002759440 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00736876210 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.379D+00 0.674D+00 Coeff: -0.536D-01 0.379D+00 0.674D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=6.59D-05 DE=-2.76D-06 OVMax= 2.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.10D+00 8.35D-01 E= -1479.00736908809 Delta-E= -0.000000325994 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00736908809 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.101D+00 0.353D+00 0.748D+00 Coeff: 0.488D-03-0.101D+00 0.353D+00 0.748D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=2.65D-05 DE=-3.26D-07 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 1.10D+00 1.01D+00 8.33D-01 E= -1479.00736921841 Delta-E= -0.000000130319 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00736921841 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-02-0.618D-01 0.951D-01 0.280D+00 0.683D+00 Coeff: 0.323D-02-0.618D-01 0.951D-01 0.280D+00 0.683D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=4.94D-06 DE=-1.30D-07 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.32D-08 CP: 1.00D+00 1.10D+00 1.03D+00 8.71D-01 8.17D-01 E= -1479.00736922234 Delta-E= -0.000000003934 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00736922234 IErMin= 6 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 4.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.168D-01 0.437D-02 0.452D-01 0.292D+00 0.674D+00 Coeff: 0.136D-02-0.168D-01 0.437D-02 0.452D-01 0.292D+00 0.674D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=2.63D-06 DE=-3.93D-09 OVMax= 6.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.69D-01 8.56D-01 CP: 8.88D-01 E= -1479.00736922286 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00736922286 IErMin= 7 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 5.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03 0.134D-02-0.103D-01-0.172D-01 0.300D-01 0.261D+00 Coeff-Com: 0.735D+00 Coeff: 0.133D-03 0.134D-02-0.103D-01-0.172D-01 0.300D-01 0.261D+00 Coeff: 0.735D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=6.12D-07 DE=-5.19D-10 OVMax= 3.57D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 1.04D+00 8.75D-01 8.72D-01 CP: 9.68D-01 9.00D-01 E= -1479.00736922295 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00736922295 IErMin= 8 ErrMin= 8.36D-08 ErrMax= 8.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-12 BMatP= 4.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-04 0.258D-02-0.573D-02-0.137D-01-0.164D-01 0.559D-01 Coeff-Com: 0.355D+00 0.622D+00 Coeff: -0.829D-04 0.258D-02-0.573D-02-0.137D-01-0.164D-01 0.559D-01 Coeff: 0.355D+00 0.622D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=2.19D-07 DE=-8.23D-11 OVMax= 1.17D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00736922 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0036 KE= 1.473737021332D+03 PE=-7.596183917967D+03 EE= 2.585141832960D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 21:17:20 2018, MaxMem= 3087007744 cpu: 11644.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 21:17:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50684931D+02 Leave Link 801 at Mon Mar 5 21:17:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 21:17:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 21:17:21 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 21:17:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 21:17:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44936 LenP2D= 97189. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Mon Mar 5 21:17:44 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 21:17:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 21:22:32 2018, MaxMem= 3087007744 cpu: 3459.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.00087695D-01-1.71536732D-01 1.62843779D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000032151 -0.000108031 -0.000140487 2 6 -0.000146290 -0.000054111 -0.000045489 3 6 -0.000520854 0.000092531 0.000105733 4 6 0.000062731 -0.000300520 -0.000178871 5 6 -0.000539098 0.000273997 -0.000105445 6 6 0.000025845 -0.000309652 0.000078913 7 6 -0.000279590 0.000063033 -0.000104675 8 8 0.000006828 -0.000029503 -0.000091906 9 14 0.000066967 0.000037392 0.000023369 10 1 0.000005354 -0.000009255 -0.000010689 11 6 -0.000001838 -0.000036218 -0.000060541 12 6 0.000057198 -0.000107550 0.000104286 13 6 0.000071830 -0.000023918 0.000044470 14 6 0.000041901 0.000019383 0.000020795 15 6 0.000127292 -0.000100867 0.000080989 16 6 0.000067023 -0.000002181 0.000040193 17 6 0.000153673 -0.000125154 0.000102383 18 6 0.000120421 -0.000080131 0.000076967 19 1 0.000001524 0.000007465 0.000000744 20 1 0.000008891 -0.000009734 0.000006813 21 1 0.000003898 0.000003039 0.000001458 22 1 0.000012222 -0.000015898 0.000007711 23 1 0.000010150 -0.000007822 0.000006065 24 1 0.000015893 -0.000004725 0.000020416 25 1 0.000003393 -0.000024490 0.000003866 26 6 -0.000001661 -0.000053836 -0.000039574 27 6 -0.000032259 -0.000156552 0.000087235 28 1 -0.000008697 0.000026424 0.000003049 29 1 0.000167101 0.000349299 -0.000150703 30 1 0.000154570 0.000094093 0.000085120 31 1 -0.000003266 -0.000001383 -0.000009832 32 1 0.000003183 0.000001221 0.000003317 33 1 -0.000011150 -0.000009392 -0.000003428 34 1 -0.000002067 -0.000002463 -0.000006086 35 1 0.000000638 -0.000000418 -0.000004665 36 1 0.000054607 0.000183813 0.000086224 37 1 0.000223407 0.000252380 -0.000143663 38 1 -0.000006386 -0.000014355 0.000014414 39 8 0.000060958 0.000062880 0.000078982 40 1 0.000010791 0.000000072 0.000010440 41 8 -0.000013538 0.000110139 0.000000783 42 1 -0.000003747 0.000010999 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539098 RMS 0.000115494 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 21:22:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 300 Point Number: 289 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450044 -0.308460 -1.281783 2 6 1.533351 -0.376347 0.550326 3 6 2.443160 0.390922 1.275420 4 6 0.686747 -1.238868 1.248591 5 6 2.511027 0.294370 2.659036 6 6 0.768127 -1.350745 2.628150 7 6 1.681465 -0.584133 3.338517 8 8 -0.330806 -0.531678 -1.248792 9 14 -1.645103 0.386516 -1.309448 10 1 1.172970 0.946255 -1.845975 11 6 1.518970 -1.963711 -2.109197 12 6 3.303892 -0.110765 -1.623677 13 6 -2.288776 0.937049 0.345847 14 6 -3.460756 0.414342 0.896762 15 6 -1.582848 1.891708 1.084557 16 6 -3.914476 0.831856 2.141541 17 6 -2.029994 2.311970 2.328856 18 6 -3.199529 1.781401 2.858174 19 1 -4.025530 -0.323163 0.338861 20 1 -0.668403 2.315502 0.680981 21 1 -4.827268 0.418117 2.552137 22 1 -1.468667 3.051664 2.885997 23 1 -3.552475 2.108899 3.828227 24 1 3.361893 0.256956 -2.656027 25 1 3.819975 0.620686 -1.005425 26 6 2.959332 -2.366909 -2.419407 27 6 3.891104 -1.508358 -1.555367 28 1 1.739565 -0.665294 4.416400 29 1 3.100272 1.085380 0.773857 30 1 -0.050576 -1.814776 0.706337 31 1 3.114454 -3.432999 -2.252751 32 1 3.178526 -2.168148 -3.470925 33 1 3.881312 -1.867466 -0.520950 34 1 1.030935 -2.643443 -1.409233 35 1 0.875556 -1.919345 -2.986104 36 1 3.216974 0.908148 3.203145 37 1 0.106922 -2.032116 3.149051 38 1 4.921567 -1.564973 -1.909237 39 8 -1.226371 1.709471 -2.199631 40 1 -1.881925 2.405678 -2.282195 41 8 -2.895032 -0.435201 -1.985918 42 1 -2.683680 -1.026166 -2.711878 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11120 NET REACTION COORDINATE UP TO THIS POINT = 32.11047 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. Point Number290 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 21:22:33 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450251 -0.309137 -1.282566 2 6 0 1.532601 -0.376567 0.549408 3 6 0 2.437794 0.396203 1.274862 4 6 0 0.689256 -1.242047 1.247313 5 6 0 2.504922 0.300262 2.658514 6 6 0 0.769900 -1.352565 2.627048 7 6 0 1.679230 -0.582309 3.337613 8 8 0 -0.330759 -0.531977 -1.249733 9 14 0 -1.644705 0.386761 -1.309313 10 1 0 1.173884 0.945193 -1.847846 11 6 0 1.518899 -1.964204 -2.110175 12 6 0 3.304738 -0.112410 -1.622101 13 6 0 -2.287762 0.936701 0.346441 14 6 0 -3.460175 0.414665 0.897064 15 6 0 -1.581010 1.890286 1.085736 16 6 0 -3.913531 0.831818 2.142096 17 6 0 -2.027756 2.310145 2.330317 18 6 0 -3.197751 1.780278 2.859316 19 1 0 -4.025572 -0.322018 0.338726 20 1 0 -0.666178 2.313507 0.682444 21 1 0 -4.826662 0.418607 2.552457 22 1 0 -1.465681 3.048878 2.887980 23 1 0 -3.550325 2.107394 3.829634 24 1 0 3.365122 0.256541 -2.653838 25 1 0 3.820561 0.617355 -1.001651 26 6 0 2.959223 -2.367700 -2.419995 27 6 0 3.890568 -1.510627 -1.554158 28 1 0 1.736284 -0.661558 4.415730 29 1 0 3.089645 1.098815 0.773698 30 1 0 -0.045765 -1.819417 0.705121 31 1 0 3.113720 -3.434080 -2.254628 32 1 0 3.179239 -2.167676 -3.471104 33 1 0 3.878964 -1.870464 -0.520017 34 1 0 1.030496 -2.643967 -1.410490 35 1 0 0.875680 -1.919488 -2.987211 36 1 0 3.205606 0.921135 3.203602 37 1 0 0.110009 -2.032605 3.148108 38 1 0 4.921489 -1.567912 -1.906549 39 8 0 -1.225664 1.710112 -2.198788 40 1 0 -1.880694 2.406950 -2.280167 41 8 0 -2.895211 -0.433989 -1.985879 42 1 0 -2.684362 -1.024430 -2.712408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835063 0.000000 3 C 2.830757 1.393856 0.000000 4 C 2.801736 1.395478 2.396249 0.000000 5 C 4.125022 2.419057 1.388598 2.768907 0.000000 6 C 4.103255 2.418858 2.769200 1.386501 2.396483 7 C 4.633909 2.799629 2.405795 2.405131 1.386317 8 O 1.795197 2.594835 3.860050 2.789242 4.899806 9 Si 3.172340 3.759360 4.831651 3.825797 5.741998 10 H 1.403305 2.760897 3.413234 3.820850 4.742877 11 C 1.851728 3.097444 4.227809 3.533065 5.370330 12 C 1.895549 2.815261 3.066378 4.043558 4.374205 13 C 4.263627 4.044878 4.846131 3.797519 5.359157 14 C 5.420974 5.067023 5.910086 4.481645 6.220786 15 C 4.431124 3.888553 4.291718 3.871915 4.657967 16 C 6.465311 5.801483 6.425044 5.127104 6.461098 17 C 5.657746 4.802728 4.971750 4.601425 4.969157 18 C 6.566945 5.688927 6.015441 5.180909 5.895020 19 H 5.710813 5.562432 6.570182 4.888925 6.958161 20 H 3.901127 3.476898 3.696167 3.846848 4.244277 21 H 7.391661 6.714517 7.375980 5.906482 7.333307 22 H 6.096915 5.117840 4.987580 5.074207 4.834587 23 H 7.548508 6.539578 6.731464 5.988420 6.426762 24 H 2.422212 3.744295 4.039075 4.962359 5.381723 25 H 2.560404 2.937417 2.672725 4.280220 3.902340 26 C 2.794356 3.849313 4.643599 4.457465 5.754621 27 C 2.733585 3.357244 3.708087 4.262484 4.790192 28 H 5.716344 3.882158 3.387628 3.387049 2.145625 29 H 2.982979 2.156721 1.081544 3.386121 2.128877 30 H 2.910310 2.144132 3.376632 1.080548 3.848998 31 H 3.671145 4.439701 5.252166 4.790264 6.201202 32 H 3.351606 4.699362 5.444944 5.414819 6.642111 33 H 2.986281 2.980070 3.230533 3.700352 4.086943 34 H 2.375708 3.038818 4.293512 3.024193 5.234425 35 H 2.414369 3.914055 5.095871 4.292421 6.281396 36 H 4.971975 3.395250 2.141290 3.852069 1.083310 37 H 4.939378 3.394035 3.850551 2.138581 3.378991 38 H 3.744778 4.351504 4.488637 5.288179 5.492692 39 O 3.475248 4.417560 5.216659 4.925218 6.284770 40 H 4.412202 5.234982 5.943961 5.688843 6.932700 41 O 4.403780 5.102597 6.305759 4.894374 7.160374 42 H 4.432958 5.370470 6.644773 5.206539 7.584872 6 7 8 9 10 6 C 0.000000 7 C 1.387473 0.000000 8 O 4.112693 5.008626 0.000000 9 Si 4.934623 5.794960 1.604395 0.000000 10 H 5.046540 5.429330 2.191739 2.923406 0.000000 11 C 4.834912 5.622609 2.492563 4.022039 2.941504 12 C 5.100848 5.240405 3.678523 4.984375 2.389566 13 C 4.448730 5.195337 2.921412 1.859430 4.098531 14 C 4.899947 5.776134 3.911280 2.857413 5.412068 15 C 4.291678 4.670529 3.589555 2.828588 4.133829 16 C 5.190495 5.891349 5.118662 4.154260 6.466396 17 C 4.618482 4.808605 4.875880 4.134373 5.437888 18 C 5.060722 5.440177 5.518193 4.661686 6.478112 19 H 5.412485 6.450259 4.027273 2.981095 5.781112 20 H 4.391342 4.575654 3.455805 2.938871 3.414743 21 H 5.870615 6.629098 5.964345 5.003913 7.459659 22 H 4.943542 4.824744 5.588492 4.973549 5.815568 23 H 5.664086 5.901257 6.567485 5.744628 7.476806 24 H 6.100177 6.280397 4.031477 5.188744 2.434212 25 H 5.133670 4.985349 4.314622 5.478773 2.797932 26 C 5.594307 6.162471 3.945044 5.478760 3.806580 27 C 5.219773 5.448047 4.343965 5.856558 3.673919 28 H 2.147271 1.082530 6.032157 6.730986 6.490787 29 H 3.850375 3.374775 4.295686 5.221114 3.250575 30 H 2.139407 3.381725 2.358002 3.388477 3.955787 31 H 5.801462 6.439218 4.614808 6.175358 4.806919 32 H 6.607327 7.149968 4.464312 5.871023 4.043065 33 H 4.454045 4.623795 4.477254 6.019050 4.124139 34 H 4.247039 5.216874 2.517808 4.043791 3.618551 35 H 5.643801 6.514380 2.529726 3.806108 3.097334 36 H 3.381536 2.146654 5.869378 6.646613 5.444777 37 H 1.081394 2.145164 4.667672 5.366652 5.912585 38 H 6.151062 6.243788 5.393577 6.876942 4.512615 39 O 6.054003 6.659230 2.593940 1.648642 2.542850 40 H 6.726095 7.291651 3.478705 2.253756 3.413807 41 O 5.962878 7.020476 2.669818 1.641687 4.298689 42 H 6.367840 7.472561 2.814494 2.245222 4.417346 11 12 13 14 15 11 C 0.000000 12 C 2.618507 0.000000 13 C 5.379672 6.020951 0.000000 14 C 6.284400 7.237959 1.396517 0.000000 15 C 5.889005 5.934114 1.398349 2.396729 0.000000 16 C 7.443846 8.195374 2.424563 1.389120 2.770723 17 C 7.111032 7.065824 2.426874 2.774686 1.387387 18 C 7.807930 8.120821 2.802543 2.405036 2.402403 19 H 6.279733 7.590930 2.145790 1.083567 3.380561 20 H 5.556265 5.192703 2.153608 3.384979 1.085670 21 H 8.227033 9.155795 3.403079 2.146539 3.853747 22 H 7.682464 7.286389 3.405368 3.857568 2.145628 23 H 8.806604 9.035532 3.885515 3.387245 3.384422 24 H 2.938676 1.097385 6.435789 7.695361 6.412313 25 H 3.631930 1.087928 6.263460 7.526972 5.929124 26 C 1.527524 2.417094 6.789925 7.742939 7.143830 27 C 2.477841 1.517506 6.911834 7.984275 6.962285 28 H 6.658196 6.262348 5.941926 6.367295 5.348383 29 H 4.490663 2.693173 5.396790 6.586610 4.747507 30 H 3.224131 4.422183 3.570909 4.084870 4.032833 31 H 2.173673 3.386749 7.419251 8.243912 7.845215 32 H 2.156446 2.767432 7.355195 8.356506 7.738980 33 H 2.847331 2.152923 6.830771 7.816194 6.821511 34 H 1.090950 3.409653 5.188335 5.903064 5.797461 35 H 1.088542 3.321051 5.410953 6.271802 6.094145 36 H 6.277450 4.936137 6.191987 7.071722 5.323185 37 H 5.444188 6.053786 4.734493 4.878785 4.743627 38 H 3.431636 2.193919 7.957534 9.057767 7.949554 39 O 4.587055 4.917184 2.864334 4.031814 3.308600 40 H 5.540137 5.802494 3.037500 4.069245 3.418487 41 O 4.673476 6.218932 2.772634 3.057901 4.069914 42 H 4.348938 6.155475 3.655117 3.962470 4.913131 16 17 18 19 20 16 C 0.000000 17 C 2.403545 0.000000 18 C 1.387920 1.389061 0.000000 19 H 2.143836 3.858236 3.385012 0.000000 20 H 3.856332 2.137614 3.381120 4.283650 0.000000 21 H 1.083027 3.385431 2.145148 2.467970 4.939355 22 H 3.385805 1.082887 2.147146 4.941121 2.458530 23 H 2.146346 2.146457 1.082973 4.279526 4.273827 24 H 8.735601 7.625104 8.705627 7.994530 5.622567 25 H 8.351366 6.940486 8.094205 8.015037 5.083692 26 C 8.847844 8.325722 9.109620 7.783490 6.684486 27 C 8.947251 8.044501 8.975137 8.225634 6.355338 28 H 6.270566 5.229528 5.720987 7.066557 5.344180 29 H 7.140608 5.484358 6.659246 7.268719 3.948419 30 H 4.904443 4.860333 5.247226 4.267940 4.179293 31 H 9.322624 8.969538 9.652804 8.208526 7.479891 32 H 9.529552 8.990003 9.814610 8.356467 7.219431 33 H 8.666727 7.777611 8.650301 8.100420 6.293635 34 H 7.010375 6.920243 7.462122 5.832240 5.642306 35 H 7.537640 7.388900 8.028885 6.134821 5.810502 36 H 7.198395 5.484528 6.469902 7.876729 4.825520 37 H 5.040422 4.909002 5.055962 5.284105 5.056743 38 H 10.010385 9.015673 9.992293 9.308244 7.279445 39 O 5.180667 4.638553 5.429408 4.290456 2.996432 40 H 5.115650 4.613844 5.342438 4.348145 3.203255 41 O 4.436149 5.187706 5.335769 2.587285 4.431396 42 H 5.340667 6.081085 6.258919 3.406119 5.171064 21 22 23 24 25 21 H 0.000000 22 H 4.281016 0.000000 23 H 2.472291 2.473630 0.000000 24 H 9.707580 7.864194 9.658389 0.000000 25 H 9.351238 6.998992 8.938204 1.751381 0.000000 26 C 9.649290 8.780301 10.072663 2.665723 3.415282 27 C 9.827326 8.319320 9.871281 2.146690 2.199653 28 H 6.907301 5.133608 5.996568 7.312647 5.943722 29 H 8.142149 5.387386 7.378698 3.540243 1.979370 30 H 5.592708 5.520990 6.120815 5.217888 4.878462 31 H 10.049922 9.457594 10.589413 3.720653 4.299268 32 H 10.347299 9.445934 10.810367 2.565015 3.777021 33 H 9.511460 8.023690 9.483520 3.056367 2.534685 34 H 7.706531 7.557528 8.427233 3.925473 4.311360 35 H 8.286816 8.042668 9.070539 3.323186 4.364670 36 H 8.074271 5.142745 6.887795 5.897180 4.260822 37 H 5.543822 5.326531 5.567954 7.035519 6.165304 38 H 10.902085 9.224869 10.871214 2.511842 2.608884 39 O 6.099960 5.265464 6.473311 4.836863 5.300154 40 H 5.998875 5.224371 6.340905 5.681766 6.110774 41 O 5.005389 6.158606 6.380282 6.333622 6.868451 42 H 5.864351 7.031456 7.304556 6.183896 6.923595 26 27 28 29 30 26 C 0.000000 27 C 1.533508 0.000000 28 H 7.150778 6.403235 0.000000 29 H 4.715231 3.587420 4.265547 0.000000 30 H 4.370001 4.549110 4.276091 4.283874 0.000000 31 H 1.090130 2.189480 7.353767 5.451466 4.620562 32 H 1.092359 2.147646 8.157981 5.356896 5.287985 33 H 2.168659 1.095018 5.514901 3.333668 4.111820 34 H 2.194404 3.079790 6.194588 4.797832 2.512773 35 H 2.205398 3.363087 7.558211 5.306245 3.806887 36 H 6.519354 5.386921 2.476505 2.439149 4.931981 37 H 6.263711 6.056103 2.476168 4.931718 2.457214 38 H 2.180315 1.090990 7.137101 4.201287 5.617622 39 O 5.847287 6.079847 7.625601 5.275533 4.720426 40 H 6.800120 7.012985 8.205687 5.978427 5.490090 41 O 6.180784 6.884208 7.904627 6.766333 4.156950 42 H 5.808608 6.693850 8.395483 7.071087 4.390182 31 32 33 34 35 31 H 0.000000 32 H 1.757239 0.000000 33 H 2.457513 3.047436 0.000000 34 H 2.382576 3.014975 3.083021 0.000000 35 H 2.799909 2.366883 3.887051 1.742092 0.000000 36 H 6.983453 7.354804 4.702316 6.223415 7.198879 37 H 6.338451 7.297423 5.261791 4.690616 6.183945 38 H 2.621407 2.417227 1.760928 4.067406 4.202381 39 O 6.730236 6.004931 6.457246 4.966858 4.267465 40 H 7.685210 6.924482 7.387020 5.894330 5.178376 41 O 6.721608 6.489260 7.078253 4.541613 4.174804 42 H 6.295532 6.021996 6.971341 4.256531 3.681106 36 37 38 39 40 36 H 0.000000 37 H 4.279062 0.000000 38 H 5.937445 6.993985 0.000000 39 O 7.031675 6.661925 6.972685 0.000000 40 H 7.625602 7.289630 7.887257 0.959828 0.000000 41 O 8.123240 6.159930 7.898916 2.725782 3.030971 42 H 8.571821 6.570431 7.667708 3.141549 3.550646 41 42 41 O 0.000000 42 H 0.959647 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3838057 0.2166496 0.1614735 Leave Link 202 at Mon Mar 5 21:22:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.4751387263 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032960291 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.4718426972 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-08 GePol: Maximum weight of points = 0.20534 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.31% GePol: Cavity surface area = 391.333 Ang**2 GePol: Cavity volume = 491.330 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152701752 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.4565725220 Hartrees. Leave Link 301 at Mon Mar 5 21:22:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44933 LenP2D= 97192. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.90D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 21:22:37 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 21:22:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000041 0.000063 0.000044 Rot= 1.000000 0.000019 -0.000001 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46603959290 Leave Link 401 at Mon Mar 5 21:22:45 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 2078 1814. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-13 for 2084 1998. E= -1479.00734579891 DIIS: error= 3.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00734579891 IErMin= 1 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 3.54D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.08D-03 OVMax= 1.66D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -1479.00739693570 Delta-E= -0.000051136788 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00739693570 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 3.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-01 0.110D+01 Coeff: -0.967D-01 0.110D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.44D-04 DE=-5.11D-05 OVMax= 5.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 1.07D+00 E= -1479.00739999208 Delta-E= -0.000003056385 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00739999208 IErMin= 3 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.409D+00 0.647D+00 Coeff: -0.560D-01 0.409D+00 0.647D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=7.52D-05 DE=-3.06D-06 OVMax= 3.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.08D+00 8.83D-01 E= -1479.00740047306 Delta-E= -0.000000480979 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00740047306 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-03-0.946D-01 0.312D+00 0.784D+00 Coeff: -0.839D-03-0.946D-01 0.312D+00 0.784D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=3.39D-05 DE=-4.81D-07 OVMax= 1.39D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 1.08D+00 1.05D+00 9.01D-01 E= -1479.00740062126 Delta-E= -0.000000148198 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00740062126 IErMin= 5 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-02-0.547D-01 0.613D-01 0.242D+00 0.749D+00 Coeff: 0.288D-02-0.547D-01 0.613D-01 0.242D+00 0.749D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=8.44D-06 DE=-1.48D-07 OVMax= 2.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.00D+00 1.08D+00 1.07D+00 9.40D-01 8.95D-01 E= -1479.00740062535 Delta-E= -0.000000004088 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00740062535 IErMin= 6 ErrMin= 6.89D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.175D-01 0.417D-03 0.435D-01 0.353D+00 0.619D+00 Coeff: 0.143D-02-0.175D-01 0.417D-03 0.435D-01 0.353D+00 0.619D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=3.28D-06 DE=-4.09D-09 OVMax= 8.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.08D+00 1.07D+00 9.46D-01 9.54D-01 CP: 8.75D-01 E= -1479.00740062602 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00740062602 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 6.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03 0.973D-03-0.879D-02-0.164D-01 0.389D-01 0.231D+00 Coeff-Com: 0.754D+00 Coeff: 0.156D-03 0.973D-03-0.879D-02-0.164D-01 0.389D-01 0.231D+00 Coeff: 0.754D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=7.24D-07 DE=-6.68D-10 OVMax= 4.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.08D+00 1.07D+00 9.48D-01 9.62D-01 CP: 9.53D-01 9.49D-01 E= -1479.00740062609 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00740062609 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-04 0.252D-02-0.457D-02-0.132D-01-0.199D-01 0.439D-01 Coeff-Com: 0.376D+00 0.616D+00 Coeff: -0.827D-04 0.252D-02-0.457D-02-0.132D-01-0.199D-01 0.439D-01 Coeff: 0.376D+00 0.616D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=2.52D-07 DE=-7.09D-11 OVMax= 1.66D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00740063 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 KE= 1.473737807885D+03 PE=-7.596502224097D+03 EE= 2.585300443064D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 21:39:03 2018, MaxMem= 3087007744 cpu: 11661.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 21:39:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50724882D+02 Leave Link 801 at Mon Mar 5 21:39:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 21:39:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 21:39:04 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 21:39:04 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 21:39:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44933 LenP2D= 97192. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 21:39:26 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 21:39:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 21:44:15 2018, MaxMem= 3087007744 cpu: 3455.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97301782D-01-1.68542100D-01 1.63667842D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000046627 -0.000154302 -0.000152356 2 6 0.000103679 0.000211141 -0.000085949 3 6 -0.000004122 0.000953114 -0.000353406 4 6 0.000346203 -0.000039949 0.000089761 5 6 -0.000098099 0.000863015 0.000201771 6 6 0.000326297 0.000188784 -0.000394820 7 6 0.000038844 0.000403725 0.000053781 8 8 0.000000470 -0.000033216 -0.000088001 9 14 0.000067089 0.000040117 0.000026405 10 1 0.000001443 0.000003545 -0.000002064 11 6 -0.000008008 -0.000034574 -0.000079264 12 6 0.000069564 -0.000109732 0.000116932 13 6 0.000072164 -0.000025923 0.000042192 14 6 0.000038950 0.000023206 0.000020555 15 6 0.000132501 -0.000103216 0.000084728 16 6 0.000066377 -0.000004416 0.000038610 17 6 0.000161884 -0.000130913 0.000105839 18 6 0.000127872 -0.000082028 0.000083309 19 1 -0.000001067 0.000003327 -0.000001076 20 1 0.000003040 -0.000004674 0.000003892 21 1 0.000001039 0.000001019 0.000001046 22 1 0.000007699 -0.000010688 0.000004750 23 1 0.000006551 -0.000005208 0.000003523 24 1 0.000010675 -0.000005115 0.000007472 25 1 -0.000015746 -0.000003474 0.000028512 26 6 -0.000010803 -0.000059377 -0.000044537 27 6 -0.000038346 -0.000163084 0.000082742 28 1 -0.000032523 -0.000015701 -0.000023905 29 1 -0.000496035 -0.000652752 0.000327068 30 1 -0.000219415 -0.000277899 -0.000184543 31 1 -0.000003005 -0.000003534 -0.000006526 32 1 0.000002781 0.000002578 -0.000001169 33 1 -0.000008837 -0.000013379 0.000005294 34 1 -0.000000513 -0.000001274 -0.000004247 35 1 0.000001155 -0.000001419 -0.000004174 36 1 -0.000367342 -0.000361859 -0.000271300 37 1 -0.000382845 -0.000570883 0.000272110 38 1 0.000000053 -0.000009880 0.000009502 39 8 0.000064020 0.000066440 0.000079213 40 1 0.000009720 -0.000001178 0.000008478 41 8 -0.000016866 0.000111364 0.000000050 42 1 -0.000003124 0.000008272 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953114 RMS 0.000191526 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 21:44:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 300 Point Number: 290 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450251 -0.309137 -1.282566 2 6 1.532601 -0.376567 0.549408 3 6 2.437794 0.396203 1.274862 4 6 0.689256 -1.242047 1.247313 5 6 2.504922 0.300262 2.658514 6 6 0.769900 -1.352565 2.627048 7 6 1.679230 -0.582309 3.337613 8 8 -0.330759 -0.531977 -1.249733 9 14 -1.644705 0.386761 -1.309313 10 1 1.173884 0.945193 -1.847846 11 6 1.518899 -1.964204 -2.110175 12 6 3.304738 -0.112410 -1.622101 13 6 -2.287762 0.936701 0.346441 14 6 -3.460175 0.414665 0.897064 15 6 -1.581010 1.890286 1.085736 16 6 -3.913531 0.831818 2.142096 17 6 -2.027756 2.310145 2.330317 18 6 -3.197751 1.780278 2.859316 19 1 -4.025572 -0.322018 0.338726 20 1 -0.666178 2.313507 0.682444 21 1 -4.826662 0.418607 2.552457 22 1 -1.465681 3.048878 2.887980 23 1 -3.550325 2.107394 3.829634 24 1 3.365122 0.256541 -2.653838 25 1 3.820561 0.617355 -1.001651 26 6 2.959223 -2.367700 -2.419995 27 6 3.890568 -1.510627 -1.554158 28 1 1.736284 -0.661558 4.415730 29 1 3.089645 1.098815 0.773698 30 1 -0.045765 -1.819417 0.705121 31 1 3.113720 -3.434080 -2.254628 32 1 3.179239 -2.167676 -3.471104 33 1 3.878964 -1.870464 -0.520017 34 1 1.030496 -2.643967 -1.410490 35 1 0.875680 -1.919488 -2.987211 36 1 3.205606 0.921135 3.203602 37 1 0.110009 -2.032605 3.148108 38 1 4.921489 -1.567912 -1.906549 39 8 -1.225664 1.710112 -2.198788 40 1 -1.880694 2.406950 -2.280167 41 8 -2.895211 -0.433989 -1.985879 42 1 -2.684362 -1.024430 -2.712408 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11032 NET REACTION COORDINATE UP TO THIS POINT = 32.22080 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. Point Number291 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 21:44:17 2018, MaxMem= 3087007744 cpu: 23.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450439 -0.309813 -1.283337 2 6 0 1.531391 -0.375156 0.548712 3 6 0 2.432859 0.401148 1.274365 4 6 0 0.691316 -1.244866 1.246087 5 6 0 2.499068 0.306689 2.658221 6 6 0 0.771476 -1.354884 2.625848 7 6 0 1.676600 -0.578922 3.337048 8 8 0 -0.330697 -0.532324 -1.250636 9 14 0 -1.644307 0.386972 -1.309152 10 1 0 1.174828 0.944073 -1.849923 11 6 0 1.518798 -1.964696 -2.111206 12 6 0 3.305591 -0.114015 -1.620522 13 6 0 -2.286809 0.936370 0.346994 14 6 0 -3.459650 0.414989 0.897324 15 6 0 -1.579246 1.888917 1.086857 16 6 0 -3.912621 0.831762 2.142623 17 6 0 -2.025564 2.308350 2.331735 18 6 0 -3.195990 1.779142 2.860439 19 1 0 -4.025678 -0.320877 0.338544 20 1 0 -0.664011 2.311555 0.683870 21 1 0 -4.826063 0.419040 2.552784 22 1 0 -1.462631 3.046000 2.889996 23 1 0 -3.548093 2.105772 3.831095 24 1 0 3.368461 0.256202 -2.651659 25 1 0 3.820694 0.614311 -0.997685 26 6 0 2.959070 -2.368444 -2.420727 27 6 0 3.890026 -1.512906 -1.552978 28 1 0 1.733442 -0.658808 4.415052 29 1 0 3.084079 1.099849 0.772788 30 1 0 -0.039325 -1.829309 0.702597 31 1 0 3.112951 -3.435154 -2.256776 32 1 0 3.179892 -2.167020 -3.471428 33 1 0 3.876397 -1.873742 -0.519130 34 1 0 1.030056 -2.644615 -1.411905 35 1 0 0.875755 -1.919524 -2.988355 36 1 0 3.198027 0.926564 3.202673 37 1 0 0.116551 -2.044065 3.146199 38 1 0 4.921484 -1.570981 -1.903736 39 8 0 -1.224945 1.710696 -2.197987 40 1 0 -1.879241 2.408447 -2.277698 41 8 0 -2.895367 -0.432850 -1.985855 42 1 0 -2.685099 -1.022359 -2.713324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.835001 0.000000 3 C 2.830629 1.393509 0.000000 4 C 2.801531 1.395869 2.396484 0.000000 5 C 4.124994 2.418954 1.388655 2.769370 0.000000 6 C 4.103035 2.419056 2.769540 1.386460 2.397175 7 C 4.633738 2.799540 2.405645 2.405491 1.386206 8 O 1.795278 2.594172 3.858011 2.790314 4.898028 9 Si 3.172322 3.757334 4.826805 3.827176 5.737077 10 H 1.403286 2.760608 3.411537 3.822370 4.741649 11 C 1.851669 3.098703 4.230227 3.531897 5.372853 12 C 1.895685 2.814527 3.067153 4.041126 4.374370 13 C 4.263563 4.042207 4.839601 3.799392 5.351905 14 C 5.421217 5.065209 5.904576 4.484114 6.214403 15 C 4.430714 3.884802 4.283177 3.873165 4.648148 16 C 6.465509 5.799523 6.419067 5.129562 6.453782 17 C 5.657395 4.799198 4.963163 4.602761 4.958380 18 C 6.566880 5.686230 6.008198 5.182848 5.885805 19 H 5.711259 5.561307 6.565805 4.891567 6.953205 20 H 3.900304 3.472243 3.686318 3.847223 4.233511 21 H 7.391990 6.712992 7.370659 5.909104 7.326751 22 H 6.096242 5.113715 4.977986 5.074787 4.822096 23 H 7.548363 6.536834 6.724165 5.990128 6.417203 24 H 2.423115 3.743771 4.038567 4.961122 5.380819 25 H 2.560022 2.934502 2.670906 4.275986 3.899612 26 C 2.794206 3.850849 4.647714 4.455408 5.758789 27 C 2.733446 3.357788 3.712251 4.258914 4.793734 28 H 5.716077 3.881993 3.387714 3.387010 2.145885 29 H 2.980534 2.153298 1.078819 3.383344 2.127486 30 H 2.910704 2.146016 3.378395 1.082031 3.851024 31 H 3.671415 4.442486 5.258203 4.788708 6.207691 32 H 3.350816 4.699985 5.447577 5.412792 6.644949 33 H 2.985827 2.980789 3.236596 3.695432 4.092294 34 H 2.375827 3.040691 4.296578 3.023072 5.237759 35 H 2.414232 3.914815 5.097144 4.291815 6.282912 36 H 4.970612 3.393473 2.140073 3.850577 1.081304 37 H 4.940413 3.396169 3.853325 2.139977 3.382389 38 H 3.744809 4.351693 4.492536 5.284132 5.495925 39 O 3.475157 4.415034 5.210727 4.926363 6.278716 40 H 4.411854 5.231582 5.936380 5.689597 6.924614 41 O 4.403941 5.101327 6.301951 4.895826 7.156416 42 H 4.433425 5.370152 6.642404 5.208322 7.582575 6 7 8 9 10 6 C 0.000000 7 C 1.388227 0.000000 8 O 4.113213 5.007820 0.000000 9 Si 4.935007 5.792111 1.604401 0.000000 10 H 5.047814 5.429176 2.192145 2.924093 0.000000 11 C 4.834257 5.623944 2.492569 4.022297 2.940667 12 C 5.098349 5.239013 3.678911 4.984920 2.390047 13 C 4.449283 5.190870 2.921619 1.859426 4.099931 14 C 4.901293 5.772449 3.911712 2.857410 5.413473 15 C 4.291461 4.664131 3.589590 2.828592 4.135496 16 C 5.191887 5.886941 5.119094 4.154255 6.468012 17 C 4.618356 4.801354 4.876001 4.134381 5.439671 18 C 5.061417 5.434129 5.518489 4.661689 6.479884 19 H 5.414205 6.447759 4.027790 2.981087 5.782279 20 H 4.390294 4.568662 3.455584 2.938901 3.416349 21 H 5.872357 6.625376 5.964848 5.003913 7.461245 22 H 4.942549 4.816086 5.588427 4.973558 5.817312 23 H 5.664577 5.894834 6.567738 5.744634 7.478602 24 H 6.098525 6.278888 4.033411 5.191076 2.434743 25 H 5.128885 4.981050 4.314256 5.478589 2.799225 26 C 5.592924 6.164341 3.944999 5.478960 3.805537 27 C 5.216600 5.448297 4.343668 5.856435 3.673857 28 H 2.147360 1.082454 6.031310 6.728251 6.490855 29 H 3.848075 3.372640 4.291729 5.215392 3.247787 30 H 2.140414 3.383518 2.362665 3.396322 3.959946 31 H 5.800866 6.442983 4.614916 6.175609 4.806192 32 H 6.605816 7.151034 4.464122 5.871219 4.040849 33 H 4.449791 4.624476 4.475952 6.017736 4.124266 34 H 4.246613 5.218972 2.517823 4.043921 3.618218 35 H 5.643489 6.515312 2.529726 3.806621 3.096072 36 H 3.380220 2.144595 5.866192 6.640477 5.442643 37 H 1.083818 2.148679 4.670926 5.372217 5.916938 38 H 6.147064 6.243338 5.393584 6.877261 4.512851 39 O 6.054161 6.655669 2.593895 1.648677 2.543181 40 H 6.725602 7.286546 3.478646 2.253804 3.413901 41 O 5.963529 7.018369 2.669826 1.641702 4.298940 42 H 6.369084 7.471817 2.814746 2.245253 4.417166 11 12 13 14 15 11 C 0.000000 12 C 2.618858 0.000000 13 C 5.379737 6.020744 0.000000 14 C 6.284831 7.237948 1.396517 0.000000 15 C 5.888618 5.933235 1.398352 2.396728 0.000000 16 C 7.444162 8.195019 2.424560 1.389119 2.770714 17 C 7.110636 7.064659 2.426886 2.774699 1.387388 18 C 7.807868 8.119952 2.802549 2.405047 2.402396 19 H 6.280496 7.591327 2.145789 1.083569 3.380561 20 H 5.555486 5.191469 2.153623 3.384986 1.085669 21 H 8.227530 9.155568 3.403079 2.146543 3.853738 22 H 7.681668 7.284670 3.405388 3.857596 2.145635 23 H 8.806420 9.034410 3.885525 3.387268 3.384409 24 H 2.940362 1.097386 6.437129 7.696987 6.412649 25 H 3.631795 1.087988 6.262066 7.525570 5.926997 26 C 1.527481 2.417200 6.789795 7.743186 7.143150 27 C 2.477590 1.517571 6.911015 7.983639 6.960896 28 H 6.659089 6.260720 5.937685 6.363620 5.342443 29 H 4.489874 2.692670 5.390219 6.580649 4.740029 30 H 3.219249 4.419002 3.581426 4.095536 4.042798 31 H 2.173651 3.387018 7.419383 8.244455 7.844892 32 H 2.156472 2.767034 7.355011 8.356811 7.738087 33 H 2.846270 2.153027 6.828763 7.814232 6.819153 34 H 1.090954 3.409621 5.188330 5.903489 5.796998 35 H 1.088547 3.321887 5.411330 6.272495 6.094145 36 H 6.278257 4.935341 6.183722 7.064065 5.312734 37 H 5.441774 6.051174 4.742855 4.888108 4.752364 38 H 3.431665 2.194099 7.956888 9.057230 7.948209 39 O 4.587392 4.918210 2.864274 4.031590 3.308700 40 H 5.540647 5.803204 3.036796 4.068456 3.417621 41 O 4.674090 6.219887 2.772596 3.057772 4.069931 42 H 4.350091 6.156920 3.655243 3.962661 4.913228 16 17 18 19 20 16 C 0.000000 17 C 2.403552 0.000000 18 C 1.387930 1.389059 0.000000 19 H 2.143842 3.858252 3.385029 0.000000 20 H 3.856322 2.137592 3.381100 4.283662 0.000000 21 H 1.083027 3.385432 2.145149 2.467985 4.939345 22 H 3.385834 1.082902 2.147170 4.941152 2.458495 23 H 2.146375 2.146442 1.082976 4.279560 4.273793 24 H 8.736737 7.625027 8.706009 7.996726 5.622371 25 H 8.349431 6.937834 8.091713 8.014091 5.081421 26 C 8.847916 8.324955 9.109224 7.784139 6.683384 27 C 8.946297 8.042835 8.973709 8.225397 6.353679 28 H 6.266081 5.222486 5.714869 7.063964 5.337842 29 H 7.134574 5.477156 6.652744 7.263311 3.940091 30 H 4.915018 4.870262 5.257541 4.277723 4.187760 31 H 9.323087 8.969203 9.652850 8.209411 7.479138 32 H 9.529638 8.989016 9.814103 8.357295 7.218014 33 H 8.664496 7.774990 8.647758 8.098753 6.291203 34 H 7.010701 6.919792 7.462039 5.833034 5.641432 35 H 7.538239 7.388906 8.029174 6.135795 5.810176 36 H 7.189855 5.473004 6.459681 7.870278 4.814344 37 H 5.050918 4.918894 5.066705 5.292482 5.063968 38 H 10.009376 9.013872 9.990699 9.308184 7.277880 39 O 5.180446 4.638596 5.429308 4.290150 2.996795 40 H 5.114665 4.612841 5.341376 4.347542 3.202664 41 O 4.436032 5.187709 5.335714 2.587077 4.431494 42 H 5.340861 6.081219 6.259093 3.406336 5.171141 21 22 23 24 25 21 H 0.000000 22 H 4.281040 0.000000 23 H 2.472318 2.473630 0.000000 24 H 9.708911 7.863356 9.658454 0.000000 25 H 9.349351 6.995763 8.935357 1.751681 0.000000 26 C 9.649568 8.779033 10.072093 2.666402 3.415300 27 C 9.826489 8.317126 9.869584 2.146829 2.199593 28 H 6.903398 5.125065 5.989868 7.310878 5.939291 29 H 8.136475 5.379837 7.372301 3.538284 1.978112 30 H 5.602778 5.529842 6.130564 5.216646 4.874627 31 H 10.050602 9.456774 10.589313 3.721200 4.299346 32 H 10.347664 9.444380 10.809689 2.565070 3.777014 33 H 9.509275 8.020675 9.480720 3.056525 2.534271 34 H 7.707066 7.556649 8.427021 3.926814 4.310434 35 H 8.287570 8.042356 9.070741 3.325768 4.365290 36 H 8.066347 5.129475 6.877178 5.895051 4.257725 37 H 5.554138 5.335562 5.578516 7.034295 6.161121 38 H 10.901165 9.222435 10.869247 2.511945 2.609246 39 O 6.099693 5.265653 6.473248 4.839499 5.301062 40 H 5.997920 5.223513 6.339876 5.684222 6.111188 41 O 5.005252 6.158657 6.380248 6.336689 6.868661 42 H 5.864576 7.031583 7.304751 6.187416 6.924410 26 27 28 29 30 26 C 0.000000 27 C 1.533497 0.000000 28 H 7.152126 6.402946 0.000000 29 H 4.716273 3.589600 4.264175 0.000000 30 H 4.363048 4.541754 4.277277 4.282587 0.000000 31 H 1.090151 2.189569 7.356931 5.453929 4.612317 32 H 1.092386 2.147697 8.158645 5.356770 5.282035 33 H 2.168477 1.095094 5.514932 3.337524 4.102130 34 H 2.194330 3.078976 6.196097 4.797178 2.505877 35 H 2.205432 3.363254 7.558801 5.304669 3.803766 36 H 6.522025 5.389443 2.475536 2.438719 4.932106 37 H 6.259058 6.050083 2.478561 4.931886 2.457968 38 H 2.180434 1.091013 7.136018 4.203947 5.609753 39 O 5.847647 6.080343 7.622263 5.269377 4.727655 40 H 6.800618 7.013321 8.200758 5.970967 5.497819 41 O 6.181429 6.884436 7.902439 6.761143 4.163513 42 H 5.809836 6.694722 8.394607 7.066835 4.395430 31 32 33 34 35 31 H 0.000000 32 H 1.757278 0.000000 33 H 2.457696 3.047490 0.000000 34 H 2.382689 3.015216 3.081063 0.000000 35 H 2.799533 2.367206 3.886261 1.742056 0.000000 36 H 6.988376 7.356236 4.706774 6.224769 7.198750 37 H 6.332905 7.293296 5.253579 4.687373 6.182609 38 H 2.621177 2.417863 1.760967 4.066669 4.203070 39 O 6.730570 6.005075 6.456815 4.967061 4.268035 40 H 7.685707 6.924934 7.386277 5.894662 5.179418 41 O 6.722136 6.490227 7.077022 4.542055 4.175711 42 H 6.296618 6.023545 6.970838 4.257673 3.682421 36 37 38 39 40 36 H 0.000000 37 H 4.280575 0.000000 38 H 5.939987 6.986632 0.000000 39 O 7.024577 6.667696 6.973849 0.000000 40 H 7.616370 7.295663 7.888317 0.959851 0.000000 41 O 8.117776 6.164871 7.899698 2.725821 3.031609 42 H 8.567876 6.574734 7.669193 3.141212 3.551000 41 42 41 O 0.000000 42 H 0.959658 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3838848 0.2167127 0.1615365 Leave Link 202 at Mon Mar 5 21:44:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.5928962423 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032962910 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.5895999513 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20533 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 391.316 Ang**2 GePol: Cavity volume = 491.360 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152663526 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.5743335987 Hartrees. Leave Link 301 at Mon Mar 5 21:44:18 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44936 LenP2D= 97212. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.88D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 21:44:21 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 21:44:22 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000037 -0.000137 0.000018 Rot= 1.000000 -0.000009 0.000000 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46601022228 Leave Link 401 at Mon Mar 5 21:44:30 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 6.75D-15 for 1165 166. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 6.11D-12 for 1722 1165. E= -1479.00737603145 DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00737603145 IErMin= 1 ErrMin= 2.61D-04 ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.39D-03 OVMax= 1.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -1479.00742740413 Delta-E= -0.000051372680 Rises=F Damp=F DIIS: error= 6.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00742740413 IErMin= 2 ErrMin= 6.18D-05 ErrMax= 6.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 3.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.105D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=2.04D-04 DE=-5.14D-05 OVMax= 8.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.06D+00 E= -1479.00742973489 Delta-E= -0.000002330756 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00742973489 IErMin= 3 ErrMin= 5.41D-05 ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-01 0.535D+00 0.529D+00 Coeff: -0.643D-01 0.535D+00 0.529D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.03D-04 DE=-2.33D-06 OVMax= 5.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.07D+00 6.73D-01 E= -1479.00743145550 Delta-E= -0.000001720615 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00743145550 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02-0.582D-01 0.142D+00 0.922D+00 Coeff: -0.586D-02-0.582D-01 0.142D+00 0.922D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=3.24D-05 DE=-1.72D-06 OVMax= 1.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.07D+00 7.94D-01 1.07D+00 E= -1479.00743157976 Delta-E= -0.000000124260 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00743157976 IErMin= 5 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 8.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.611D-01 0.227D-01 0.371D+00 0.666D+00 Coeff: 0.194D-02-0.611D-01 0.227D-01 0.371D+00 0.666D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=8.21D-06 DE=-1.24D-07 OVMax= 2.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 1.00D+00 1.07D+00 8.08D-01 1.12D+00 8.28D-01 E= -1479.00743158903 Delta-E= -0.000000009269 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00743158903 IErMin= 6 ErrMin= 9.94D-07 ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 9.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.218D-01-0.665D-02 0.642D-01 0.300D+00 0.663D+00 Coeff: 0.156D-02-0.218D-01-0.665D-02 0.642D-01 0.300D+00 0.663D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=4.22D-06 DE=-9.27D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.07D+00 8.17D-01 1.12D+00 8.78D-01 CP: 8.56D-01 E= -1479.00743159026 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00743159026 IErMin= 7 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-03-0.173D-02-0.547D-02-0.155D-01 0.447D-01 0.261D+00 Coeff-Com: 0.716D+00 Coeff: 0.401D-03-0.173D-02-0.547D-02-0.155D-01 0.447D-01 0.261D+00 Coeff: 0.716D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.13D-06 DE=-1.23D-09 OVMax= 5.65D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.07D+00 8.16D-01 1.13D+00 8.93D-01 CP: 9.41D-01 8.81D-01 E= -1479.00743159046 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00743159046 IErMin= 8 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-04 0.230D-02-0.148D-02-0.150D-01-0.219D-01 0.170D-01 Coeff-Com: 0.293D+00 0.726D+00 Coeff: -0.443D-04 0.230D-02-0.148D-02-0.150D-01-0.219D-01 0.170D-01 Coeff: 0.293D+00 0.726D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=3.52D-07 DE=-1.96D-10 OVMax= 2.42D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00743159 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0036 KE= 1.473736446531D+03 PE=-7.596738533589D+03 EE= 2.585420321868D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 22:00:56 2018, MaxMem= 3087007744 cpu: 11767.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 22:00:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51117463D+02 Leave Link 801 at Mon Mar 5 22:00:56 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 22:00:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 22:00:56 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 22:00:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 22:00:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44936 LenP2D= 97212. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 22:01:19 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 22:01:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 22:06:09 2018, MaxMem= 3087007744 cpu: 3471.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.02188875D-01-1.72747891D-01 1.63024405D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000032724 -0.000097751 -0.000151583 2 6 -0.000289251 -0.000170358 -0.000019222 3 6 -0.000866062 -0.000340324 0.000320477 4 6 -0.000080816 -0.000519138 -0.000389403 5 6 -0.000914907 -0.000087787 -0.000362333 6 6 -0.000153288 -0.000665259 0.000325747 7 6 -0.000469152 -0.000060973 -0.000187837 8 8 0.000012654 -0.000029280 -0.000096450 9 14 0.000072415 0.000037040 0.000023002 10 1 0.000002080 -0.000010308 -0.000005822 11 6 -0.000000586 -0.000033202 -0.000070022 12 6 0.000080395 -0.000110900 0.000142022 13 6 0.000069615 -0.000018964 0.000044958 14 6 0.000036110 0.000029320 0.000017382 15 6 0.000138294 -0.000112956 0.000084581 16 6 0.000070552 0.000003472 0.000043417 17 6 0.000175113 -0.000142449 0.000116368 18 6 0.000133876 -0.000093974 0.000086618 19 1 0.000002173 0.000003414 0.000002276 20 1 -0.000003718 -0.000002191 -0.000000604 21 1 0.000000377 0.000000571 -0.000000140 22 1 -0.000006633 -0.000007139 -0.000005938 23 1 -0.000000613 -0.000002032 -0.000002541 24 1 0.000002824 -0.000006338 0.000031256 25 1 -0.000002498 -0.000029022 -0.000035890 26 6 0.000003322 -0.000049400 -0.000057933 27 6 -0.000041632 -0.000193268 0.000121020 28 1 0.000028764 0.000036305 0.000027466 29 1 0.000547387 0.000793094 -0.000391079 30 1 0.000397538 0.000392306 0.000297015 31 1 0.000000562 0.000011582 -0.000003678 32 1 -0.000000875 -0.000000011 0.000009399 33 1 -0.000001419 0.000013307 -0.000022767 34 1 0.000000123 -0.000000468 -0.000001291 35 1 0.000000037 0.000003282 0.000001872 36 1 0.000440273 0.000563370 0.000383298 37 1 0.000541115 0.000714612 -0.000374619 38 1 -0.000017427 -0.000000761 0.000006623 39 8 0.000053296 0.000081356 0.000082111 40 1 0.000023237 -0.000021691 0.000008408 41 8 -0.000012175 0.000107224 -0.000008775 42 1 -0.000003802 0.000015688 0.000012611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914907 RMS 0.000231410 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 22:06:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 300 Point Number: 291 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450439 -0.309813 -1.283337 2 6 1.531391 -0.375156 0.548712 3 6 2.432859 0.401148 1.274365 4 6 0.691316 -1.244866 1.246087 5 6 2.499068 0.306689 2.658221 6 6 0.771476 -1.354884 2.625848 7 6 1.676600 -0.578922 3.337048 8 8 -0.330697 -0.532324 -1.250636 9 14 -1.644307 0.386972 -1.309152 10 1 1.174828 0.944073 -1.849923 11 6 1.518798 -1.964696 -2.111206 12 6 3.305591 -0.114015 -1.620522 13 6 -2.286809 0.936370 0.346994 14 6 -3.459650 0.414989 0.897324 15 6 -1.579246 1.888917 1.086857 16 6 -3.912621 0.831762 2.142623 17 6 -2.025564 2.308350 2.331735 18 6 -3.195990 1.779142 2.860439 19 1 -4.025678 -0.320877 0.338544 20 1 -0.664011 2.311555 0.683870 21 1 -4.826063 0.419040 2.552784 22 1 -1.462631 3.046000 2.889996 23 1 -3.548093 2.105772 3.831095 24 1 3.368461 0.256202 -2.651659 25 1 3.820694 0.614311 -0.997685 26 6 2.959070 -2.368444 -2.420727 27 6 3.890026 -1.512906 -1.552978 28 1 1.733442 -0.658808 4.415052 29 1 3.084079 1.099849 0.772788 30 1 -0.039325 -1.829309 0.702597 31 1 3.112951 -3.435154 -2.256776 32 1 3.179892 -2.167020 -3.471428 33 1 3.876397 -1.873742 -0.519130 34 1 1.030056 -2.644615 -1.411905 35 1 0.875755 -1.919524 -2.988355 36 1 3.198027 0.926564 3.202673 37 1 0.116551 -2.044065 3.146199 38 1 4.921484 -1.570981 -1.903736 39 8 -1.224945 1.710696 -2.197987 40 1 -1.879241 2.408447 -2.277698 41 8 -2.895367 -0.432850 -1.985855 42 1 -2.685099 -1.022359 -2.713324 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10761 NET REACTION COORDINATE UP TO THIS POINT = 32.32841 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. Point Number292 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 22:06:11 2018, MaxMem= 3087007744 cpu: 22.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450575 -0.310330 -1.284039 2 6 0 1.530793 -0.375728 0.547837 3 6 0 2.428117 0.405307 1.273706 4 6 0 0.694152 -1.248151 1.244906 5 6 0 2.493286 0.312126 2.657642 6 6 0 0.773851 -1.357273 2.624808 7 6 0 1.674489 -0.577251 3.336163 8 8 0 -0.330690 -0.532510 -1.251366 9 14 0 -1.644041 0.387178 -1.309046 10 1 0 1.175644 0.942989 -1.852091 11 6 0 1.518717 -1.965012 -2.112132 12 6 0 3.306401 -0.115493 -1.618792 13 6 0 -2.286035 0.936192 0.347449 14 6 0 -3.459274 0.415490 0.897561 15 6 0 -1.577650 1.887723 1.087807 16 6 0 -3.911836 0.831948 2.143111 17 6 0 -2.023523 2.306795 2.332968 18 6 0 -3.194359 1.778275 2.861440 19 1 0 -4.025927 -0.319583 0.338407 20 1 0 -0.661943 2.309635 0.685137 21 1 0 -4.825543 0.419707 2.553142 22 1 0 -1.459657 3.043270 2.891823 23 1 0 -3.545888 2.104360 3.832486 24 1 0 3.371901 0.255942 -2.649226 25 1 0 3.821164 0.611018 -0.993689 26 6 0 2.958968 -2.368952 -2.421322 27 6 0 3.889375 -1.515041 -1.551558 28 1 0 1.729901 -0.654041 4.414555 29 1 0 3.074030 1.113318 0.772298 30 1 0 -0.034017 -1.833066 0.701939 31 1 0 3.112240 -3.435996 -2.259009 32 1 0 3.180630 -2.165962 -3.471552 33 1 0 3.873537 -1.876731 -0.518054 34 1 0 1.029614 -2.645083 -1.413236 35 1 0 0.875899 -1.919438 -2.989439 36 1 0 3.185536 0.942754 3.203884 37 1 0 0.120982 -2.044737 3.145021 38 1 0 4.921376 -1.573974 -1.900486 39 8 0 -1.224405 1.711205 -2.197324 40 1 0 -1.877615 2.410240 -2.274661 41 8 0 -2.895590 -0.431862 -1.985739 42 1 0 -2.686050 -1.019832 -2.714663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834797 0.000000 3 C 2.830155 1.393590 0.000000 4 C 2.801294 1.395347 2.396119 0.000000 5 C 4.124506 2.418846 1.388600 2.768966 0.000000 6 C 4.102819 2.418718 2.769252 1.386502 2.396753 7 C 4.633319 2.799289 2.405640 2.405103 1.386293 8 O 1.795365 2.593614 3.855711 2.791741 4.895774 9 Si 3.172347 3.756276 4.822178 3.829375 5.732165 10 H 1.403238 2.761304 3.410043 3.824176 4.740449 11 C 1.851582 3.098613 4.231940 3.530369 5.374559 12 C 1.895815 2.813324 3.067436 4.038258 4.374004 13 C 4.263545 4.040973 4.833530 3.802406 5.344937 14 C 5.421513 5.064494 5.899403 4.487682 6.208183 15 C 4.430263 3.882936 4.275310 3.875495 4.638901 16 C 6.465725 5.798758 6.413493 5.133099 6.446747 17 C 5.656981 4.797477 4.955279 4.605136 4.948301 18 C 6.566786 5.685029 6.001514 5.185841 5.877111 19 H 5.711784 5.560948 6.561625 4.895214 6.948240 20 H 3.899307 3.469599 3.677138 3.848399 4.223303 21 H 7.392332 6.712449 7.365647 5.912720 7.320366 22 H 6.095400 5.111419 4.969098 5.076171 4.810378 23 H 7.548125 6.535476 6.717356 5.992732 6.408118 24 H 2.424024 3.742980 4.037627 4.959527 5.379403 25 H 2.559859 2.931855 2.669078 4.271536 3.896770 26 C 2.794028 3.850784 4.650973 4.452732 5.762024 27 C 2.733248 3.356844 3.715525 4.254514 4.796350 28 H 5.715779 3.881831 3.387427 3.387096 2.145455 29 H 2.981761 2.156206 1.081616 3.385810 2.129247 30 H 2.909784 2.143877 3.376290 1.080356 3.848881 31 H 3.671715 4.443490 5.263431 4.786569 6.213291 32 H 3.349877 4.699190 5.449328 5.410169 6.646833 33 H 2.985145 2.979528 3.241503 3.689395 4.096491 34 H 2.375916 3.040882 4.298878 3.021536 5.240179 35 H 2.414099 3.914620 5.097865 4.291077 6.283737 36 H 4.972098 3.395755 2.141990 3.852876 1.084104 37 H 4.938882 3.393894 3.850637 2.138576 3.379374 38 H 3.744765 4.350418 4.495486 5.279117 5.498139 39 O 3.475084 4.413878 5.205221 4.928245 6.272906 40 H 4.411313 5.229279 5.928742 5.690796 6.916247 41 O 4.404124 5.100493 6.298150 4.897923 7.152237 42 H 4.434156 5.370339 6.640241 5.211150 7.580323 6 7 8 9 10 6 C 0.000000 7 C 1.387663 0.000000 8 O 4.113997 5.006812 0.000000 9 Si 4.936042 5.789709 1.604382 0.000000 10 H 5.049283 5.429360 2.192490 2.924799 0.000000 11 C 4.833505 5.624416 2.492646 4.022534 2.939692 12 C 5.095485 5.237169 3.679313 4.985529 2.390594 13 C 4.450758 5.187357 2.921758 1.859448 4.101371 14 C 4.903612 5.769561 3.912113 2.857444 5.414915 15 C 4.292077 4.659143 3.589452 2.828594 4.137166 16 C 5.194264 5.883558 5.119456 4.154287 6.469654 17 C 4.619076 4.795771 4.875940 4.134393 5.441448 18 C 5.063037 5.429508 5.518651 4.661715 6.481667 19 H 5.416853 6.445749 4.028336 2.981105 5.783486 20 H 4.389765 4.563000 3.455077 2.938897 3.417890 21 H 5.875033 6.622498 5.965292 5.003949 7.462851 22 H 4.942128 4.809208 5.588093 4.973542 5.818996 23 H 5.665822 5.889798 6.567810 5.744657 7.480378 24 H 6.096537 6.276966 4.035449 5.193551 2.435365 25 H 5.123846 4.976727 4.314157 5.478870 2.801042 26 C 5.591213 6.165120 3.945018 5.479152 3.804369 27 C 5.212812 5.447474 4.343320 5.856273 3.673767 28 H 2.147501 1.082542 6.030213 6.725119 6.490651 29 H 3.850510 3.374928 4.289066 5.207635 3.243501 30 H 2.139265 3.381597 2.365345 3.400840 3.961417 31 H 5.800070 6.445579 4.615121 6.175864 4.805361 32 H 6.603951 7.151045 4.463940 5.871321 4.038341 33 H 4.444713 4.623791 4.474394 6.016196 4.124209 34 H 4.246136 5.220018 2.517855 4.043995 3.617759 35 H 5.643245 6.515555 2.529886 3.807138 3.094657 36 H 3.382554 2.147364 5.864256 6.633250 5.440822 37 H 1.081419 2.145562 4.671088 5.372916 5.916920 38 H 6.142248 6.241652 5.393534 6.877544 4.513087 39 O 6.054877 6.652826 2.593804 1.648690 2.543537 40 H 6.725267 7.281751 3.478490 2.253830 3.413764 41 O 5.964757 7.016367 2.669859 1.641681 4.299189 42 H 6.371399 7.471457 2.815393 2.245266 4.416942 11 12 13 14 15 11 C 0.000000 12 C 2.619145 0.000000 13 C 5.379838 6.020589 0.000000 14 C 6.285335 7.237979 1.396511 0.000000 15 C 5.888179 5.932327 1.398338 2.396700 0.000000 16 C 7.444527 8.194664 2.424562 1.389116 2.770696 17 C 7.110184 7.063426 2.426881 2.774672 1.387390 18 C 7.807797 8.119035 2.802554 2.405033 2.402395 19 H 6.281373 7.591793 2.145758 1.083550 3.380511 20 H 5.554511 5.190095 2.153614 3.384962 1.085666 21 H 8.228080 9.155326 3.403079 2.146546 3.853711 22 H 7.680700 7.282770 3.405366 3.857560 2.145620 23 H 8.806162 9.033164 3.885528 3.387265 3.384399 24 H 2.942006 1.097292 6.438558 7.698708 6.412969 25 H 3.631543 1.087912 6.261171 7.524615 5.925351 26 C 1.527446 2.417197 6.789707 7.743509 7.142420 27 C 2.477244 1.517601 6.910170 7.982967 6.959411 28 H 6.660397 6.259127 5.932785 6.359298 5.335514 29 H 4.496115 2.698386 5.379792 6.571660 4.726243 30 H 3.216735 4.415229 3.586925 4.102030 4.046722 31 H 2.173634 3.387229 7.419637 8.245160 7.844630 32 H 2.156469 2.766399 7.354764 8.357115 7.737011 33 H 2.845005 2.152958 6.826563 7.812065 6.816549 34 H 1.090951 3.409522 5.188359 5.903983 5.796497 35 H 1.088559 3.322685 5.411771 6.273307 6.094121 36 H 6.284378 4.938896 6.172305 7.053412 5.297045 37 H 5.440374 6.046718 4.744057 4.891015 4.752023 38 H 3.431588 2.194234 7.956187 9.056618 7.946734 39 O 4.587651 4.919322 2.864188 4.031356 3.308780 40 H 5.541147 5.803750 3.035636 4.067391 3.416020 41 O 4.674680 6.220887 2.772525 3.057641 4.069905 42 H 4.351606 6.158590 3.655485 3.963103 4.913370 16 17 18 19 20 16 C 0.000000 17 C 2.403528 0.000000 18 C 1.387915 1.389055 0.000000 19 H 2.143827 3.858206 3.384998 0.000000 20 H 3.856301 2.137582 3.381090 4.283619 0.000000 21 H 1.083018 3.385394 2.145115 2.467993 4.939315 22 H 3.385809 1.082894 2.147167 4.941098 2.458462 23 H 2.146378 2.146422 1.082974 4.279547 4.273767 24 H 8.737912 7.624884 8.706360 7.999064 5.622057 25 H 8.347911 6.935609 8.089628 8.013572 5.079567 26 C 8.848037 8.324128 9.108815 7.784907 6.682085 27 C 8.945268 8.041041 8.972166 8.225150 6.351806 28 H 6.260736 5.214187 5.707597 7.060906 5.330371 29 H 7.124649 5.463070 6.640737 7.256091 3.923808 30 H 4.921052 4.874099 5.262413 4.284639 4.190052 31 H 9.323714 8.968945 9.653021 8.210482 7.478283 32 H 9.529689 8.987837 9.813475 8.358191 7.216259 33 H 8.662031 7.772100 8.644953 8.096898 6.288395 34 H 7.011083 6.919306 7.461964 5.833927 5.640369 35 H 7.538939 7.388892 8.029500 6.136937 5.809692 36 H 7.177061 5.454668 6.443479 7.861911 4.797452 37 H 5.053985 4.918757 5.068267 5.296234 5.062070 38 H 10.008235 9.011888 9.988928 9.308081 7.276078 39 O 5.180227 4.638628 5.429209 4.289819 2.997176 40 H 5.113294 4.611099 5.339731 4.346872 3.201309 41 O 4.435919 5.187676 5.335646 2.586875 4.431542 42 H 5.341311 6.081445 6.259449 3.406883 5.171169 21 22 23 24 25 21 H 0.000000 22 H 4.281002 0.000000 23 H 2.472305 2.473612 0.000000 24 H 9.710280 7.862339 9.658418 0.000000 25 H 9.347842 6.992862 8.932832 1.751776 0.000000 26 C 9.649898 8.777580 10.071434 2.666932 3.414929 27 C 9.825559 8.314684 9.867681 2.146867 2.199090 28 H 6.898669 5.114890 5.981766 7.308984 5.934885 29 H 8.127470 5.363900 7.360043 3.539866 1.982227 30 H 5.608980 5.532331 6.134891 5.214838 4.869406 31 H 10.051450 9.455908 10.589264 3.721573 4.299062 32 H 10.348016 9.442505 10.808823 2.564844 3.776468 33 H 9.506833 8.017271 9.477561 3.056441 2.533351 34 H 7.707656 7.555618 8.426745 3.928095 4.309405 35 H 8.288441 8.041924 9.070932 3.328371 4.365870 36 H 8.054467 5.107579 6.859777 5.896214 4.258367 37 H 5.558050 5.333886 5.579745 7.030995 6.154129 38 H 10.900092 9.219694 10.866999 2.511987 2.609011 39 O 6.099434 5.265848 6.473211 4.842317 5.302539 40 H 5.996681 5.221874 6.338291 5.686714 6.111806 41 O 5.005131 6.158657 6.380208 6.339932 6.869247 42 H 5.865106 7.031751 7.305139 6.191175 6.925695 26 27 28 29 30 26 C 0.000000 27 C 1.533399 0.000000 28 H 7.154072 6.403058 0.000000 29 H 4.726378 3.601855 4.265709 0.000000 30 H 4.358887 4.535680 4.276100 4.283233 0.000000 31 H 1.090147 2.189634 7.361154 5.466858 4.608202 32 H 1.092393 2.147649 8.159731 5.364262 5.278523 33 H 2.168213 1.095080 5.515504 3.353299 4.093809 34 H 2.194286 3.078045 6.198210 4.804350 2.502928 35 H 2.205447 3.363344 7.559741 5.308489 3.802852 36 H 6.531590 5.399108 2.476762 2.440109 4.932588 37 H 6.256473 6.044767 2.476766 4.931898 2.457129 38 H 2.180437 1.090986 7.135232 4.216397 5.603183 39 O 5.847946 6.080824 7.618350 5.258581 4.731237 40 H 6.801083 7.013479 8.194486 5.956908 5.501331 41 O 6.182063 6.884587 7.899892 6.755051 4.168403 42 H 5.811403 6.695839 8.394056 7.063126 4.400885 31 32 33 34 35 31 H 0.000000 32 H 1.757249 0.000000 33 H 2.458008 3.047445 0.000000 34 H 2.382898 3.015475 3.078898 0.000000 35 H 2.799053 2.367486 3.885280 1.742012 0.000000 36 H 7.001573 7.363802 4.719710 6.232044 7.203042 37 H 6.331411 7.290760 5.246715 4.686549 6.182006 38 H 2.620809 2.418449 1.760893 4.065771 4.203695 39 O 6.730823 6.005032 6.456179 4.967156 4.268523 40 H 7.686181 6.925317 7.385089 5.894941 5.180624 41 O 6.722613 6.491163 7.075509 4.542394 4.176653 42 H 6.298066 6.025315 6.970477 4.259262 3.684057 36 37 38 39 40 36 H 0.000000 37 H 4.280193 0.000000 38 H 5.949929 6.980153 0.000000 39 O 7.015065 6.667670 6.975037 0.000000 40 H 7.602859 7.294804 7.889249 0.959851 0.000000 41 O 8.111834 6.166505 7.900421 2.725869 3.032704 42 H 8.564838 6.577671 7.670912 3.140479 3.551417 41 42 41 O 0.000000 42 H 0.959659 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3839714 0.2167707 0.1615963 Leave Link 202 at Mon Mar 5 22:06:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.7405929908 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032971672 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.7372958236 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-10 GePol: Maximum weight of points = 0.20532 GePol: Number of points with low weight = 220 GePol: Fraction of low-weight points (<1% of avg) = 6.31% GePol: Cavity surface area = 391.314 Ang**2 GePol: Cavity volume = 491.382 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152657988 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.7220300248 Hartrees. Leave Link 301 at Mon Mar 5 22:06:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44934 LenP2D= 97212. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.90D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 22:06:15 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 22:06:15 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000039 0.000107 0.000050 Rot= 1.000000 0.000019 0.000000 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46611271466 Leave Link 401 at Mon Mar 5 22:06:23 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1978 1720. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2581. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-11 for 1721 1164. E= -1479.00739804932 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00739804932 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=1.51D-03 OVMax= 1.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -1479.00745798404 Delta-E= -0.000059934715 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00745798404 IErMin= 2 ErrMin= 6.91D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 4.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-01 0.107D+01 Coeff: -0.736D-01 0.107D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.82D-04 DE=-5.99D-05 OVMax= 8.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.08D+00 E= -1479.00746110950 Delta-E= -0.000003125461 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00746110950 IErMin= 3 ErrMin= 5.27D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-01 0.501D+00 0.563D+00 Coeff: -0.638D-01 0.501D+00 0.563D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=9.22D-05 DE=-3.13D-06 OVMax= 4.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 1.08D+00 7.85D-01 E= -1479.00746238594 Delta-E= -0.000001276442 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00746238594 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02-0.708D-01 0.195D+00 0.881D+00 Coeff: -0.450D-02-0.708D-01 0.195D+00 0.881D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=3.49D-05 DE=-1.28D-06 OVMax= 1.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 1.08D+00 9.22D-01 1.02D+00 E= -1479.00746254289 Delta-E= -0.000000156952 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00746254289 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.514D-01 0.241D-01 0.249D+00 0.776D+00 Coeff: 0.237D-02-0.514D-01 0.241D-01 0.249D+00 0.776D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=8.87D-06 DE=-1.57D-07 OVMax= 2.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.08D+00 9.41D-01 1.06D+00 9.05D-01 E= -1479.00746254837 Delta-E= -0.000000005474 Rises=F Damp=F DIIS: error= 7.43D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00746254837 IErMin= 6 ErrMin= 7.43D-07 ErrMax= 7.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.188D-01-0.603D-02 0.427D-01 0.378D+00 0.603D+00 Coeff: 0.154D-02-0.188D-01-0.603D-02 0.427D-01 0.378D+00 0.603D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=3.07D-06 DE=-5.47D-09 OVMax= 7.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.08D+00 9.45D-01 1.07D+00 9.76D-01 CP: 8.28D-01 E= -1479.00746254942 Delta-E= -0.000000001058 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00746254942 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.491D-03-0.578D-02-0.152D-01 0.509D-01 0.223D+00 Coeff-Com: 0.747D+00 Coeff: 0.274D-03-0.491D-03-0.578D-02-0.152D-01 0.509D-01 0.223D+00 Coeff: 0.747D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.11D-06 DE=-1.06D-09 OVMax= 2.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.08D+00 9.46D-01 1.07D+00 9.80D-01 CP: 9.09D-01 9.43D-01 E= -1479.00746254944 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 8.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00746254944 IErMin= 8 ErrMin= 8.98D-08 ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.206D-02-0.215D-02-0.123D-01-0.206D-01 0.340D-01 Coeff-Com: 0.351D+00 0.649D+00 Coeff: -0.515D-04 0.206D-02-0.215D-02-0.123D-01-0.206D-01 0.340D-01 Coeff: 0.351D+00 0.649D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=2.79D-07 DE=-1.18D-11 OVMax= 1.26D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00746255 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0036 KE= 1.473737232164D+03 PE=-7.597033769073D+03 EE= 2.585567044335D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 22:22:51 2018, MaxMem= 3087007744 cpu: 11789.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 22:22:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51046124D+02 Leave Link 801 at Mon Mar 5 22:22:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 22:22:51 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 22:22:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 22:22:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 22:22:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44934 LenP2D= 97212. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 22:23:14 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 22:23:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 22:28:03 2018, MaxMem= 3087007744 cpu: 3459.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.97926686D-01-1.67876076D-01 1.64306901D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000060094 -0.000201718 -0.000192292 2 6 0.000074199 0.000104654 -0.000149109 3 6 0.000053580 0.001161267 -0.000326852 4 6 0.000463578 -0.000084331 0.000184303 5 6 0.000060802 0.001285884 0.000450406 6 6 0.000474904 0.000208155 -0.000397977 7 6 -0.000024188 0.000335786 0.000073381 8 8 0.000010893 -0.000032844 -0.000080625 9 14 0.000071395 0.000047094 0.000031548 10 1 -0.000005893 0.000009745 0.000020952 11 6 -0.000013286 -0.000027803 -0.000116355 12 6 0.000086833 -0.000151065 0.000168587 13 6 0.000068551 -0.000025003 0.000039114 14 6 0.000029047 0.000041435 0.000015212 15 6 0.000151607 -0.000122723 0.000095603 16 6 0.000067638 0.000000069 0.000039484 17 6 0.000193103 -0.000164151 0.000124217 18 6 0.000153560 -0.000099655 0.000100744 19 1 -0.000003039 -0.000007215 -0.000001466 20 1 -0.000012319 0.000009258 -0.000006774 21 1 -0.000005622 -0.000002963 -0.000001570 22 1 -0.000015976 0.000012253 -0.000010447 23 1 -0.000011561 0.000007529 -0.000008287 24 1 -0.000012911 0.000005229 -0.000016402 25 1 0.000000678 0.000020686 0.000003967 26 6 -0.000012258 -0.000052726 -0.000081762 27 6 -0.000063816 -0.000220392 0.000125860 28 1 -0.000030266 -0.000054659 -0.000035577 29 1 -0.000472500 -0.000647819 0.000364196 30 1 -0.000372543 -0.000327299 -0.000262617 31 1 0.000003184 0.000008612 0.000008119 32 1 -0.000001898 0.000000344 0.000004773 33 1 0.000008733 0.000014467 -0.000003316 34 1 0.000002076 0.000004838 0.000007218 35 1 0.000001422 0.000000248 0.000004293 36 1 -0.000614843 -0.000785565 -0.000549213 37 1 -0.000420276 -0.000469335 0.000298089 38 1 -0.000002734 0.000014822 -0.000007658 39 8 0.000060795 0.000092630 0.000085309 40 1 0.000019895 -0.000027789 0.000000573 41 8 -0.000016735 0.000108359 -0.000015091 42 1 -0.000003905 0.000011690 0.000017440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285884 RMS 0.000244121 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 22:28:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 300 Point Number: 292 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450575 -0.310330 -1.284039 2 6 1.530793 -0.375728 0.547837 3 6 2.428117 0.405307 1.273706 4 6 0.694152 -1.248151 1.244906 5 6 2.493286 0.312126 2.657642 6 6 0.773851 -1.357273 2.624808 7 6 1.674489 -0.577251 3.336163 8 8 -0.330690 -0.532510 -1.251366 9 14 -1.644041 0.387178 -1.309046 10 1 1.175644 0.942989 -1.852091 11 6 1.518717 -1.965012 -2.112132 12 6 3.306401 -0.115493 -1.618792 13 6 -2.286035 0.936192 0.347449 14 6 -3.459274 0.415490 0.897561 15 6 -1.577650 1.887723 1.087807 16 6 -3.911836 0.831948 2.143111 17 6 -2.023523 2.306795 2.332968 18 6 -3.194359 1.778275 2.861440 19 1 -4.025927 -0.319583 0.338407 20 1 -0.661943 2.309635 0.685137 21 1 -4.825543 0.419707 2.553142 22 1 -1.459657 3.043270 2.891823 23 1 -3.545888 2.104360 3.832486 24 1 3.371901 0.255942 -2.649226 25 1 3.821164 0.611018 -0.993689 26 6 2.958968 -2.368952 -2.421322 27 6 3.889375 -1.515041 -1.551558 28 1 1.729901 -0.654041 4.414555 29 1 3.074030 1.113318 0.772298 30 1 -0.034017 -1.833066 0.701939 31 1 3.112240 -3.435996 -2.259009 32 1 3.180630 -2.165962 -3.471552 33 1 3.873537 -1.876731 -0.518054 34 1 1.029614 -2.645083 -1.413236 35 1 0.875899 -1.919438 -2.989439 36 1 3.185536 0.942754 3.203884 37 1 0.120982 -2.044737 3.145021 38 1 4.921376 -1.573974 -1.900486 39 8 -1.224405 1.711205 -2.197324 40 1 -1.877615 2.410240 -2.274661 41 8 -2.895590 -0.431862 -1.985739 42 1 -2.686050 -1.019832 -2.714663 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10690 NET REACTION COORDINATE UP TO THIS POINT = 32.43531 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. Point Number293 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 22:28:03 2018, MaxMem= 3087007744 cpu: 5.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450822 -0.311159 -1.284821 2 6 0 1.529719 -0.374906 0.547033 3 6 0 2.422736 0.411497 1.273410 4 6 0 0.696133 -1.251148 1.243698 5 6 0 2.487388 0.318544 2.657398 6 6 0 0.774951 -1.358655 2.623766 7 6 0 1.672061 -0.574603 3.335599 8 8 0 -0.330603 -0.532940 -1.252385 9 14 0 -1.643560 0.387410 -1.308886 10 1 0 1.176592 0.942117 -1.853172 11 6 0 1.518608 -1.965537 -2.113331 12 6 0 3.307176 -0.117248 -1.617371 13 6 0 -2.284970 0.935711 0.348078 14 6 0 -3.458680 0.415693 0.897851 15 6 0 -1.575771 1.886194 1.089022 16 6 0 -3.910853 0.831740 2.143681 17 6 0 -2.021215 2.304809 2.334494 18 6 0 -3.192491 1.776939 2.862654 19 1 0 -4.026007 -0.318539 0.338229 20 1 0 -0.660145 2.308110 0.686246 21 1 0 -4.825055 0.420161 2.553329 22 1 0 -1.457207 3.041059 2.893423 23 1 0 -3.544096 2.103100 3.833634 24 1 0 3.374365 0.255059 -2.647394 25 1 0 3.821596 0.608223 -0.990758 26 6 0 2.958818 -2.369813 -2.422082 27 6 0 3.888911 -1.517360 -1.550562 28 1 0 1.727608 -0.652758 4.413779 29 1 0 3.066932 1.118857 0.772288 30 1 0 -0.029073 -1.841024 0.699846 31 1 0 3.111496 -3.437085 -2.260801 32 1 0 3.181344 -2.165649 -3.471899 33 1 0 3.871826 -1.879652 -0.517323 34 1 0 1.029228 -2.645576 -1.414573 35 1 0 0.875881 -1.919576 -2.990661 36 1 0 3.179357 0.945037 3.202240 37 1 0 0.124305 -2.049694 3.144062 38 1 0 4.921202 -1.576550 -1.898507 39 8 0 -1.223534 1.711896 -2.196370 40 1 0 -1.876605 2.410973 -2.273377 41 8 0 -2.895731 -0.430556 -1.985818 42 1 0 -2.686562 -1.018392 -2.714886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834660 0.000000 3 C 2.830441 1.394107 0.000000 4 C 2.801169 1.395711 2.397171 0.000000 5 C 4.124571 2.419017 1.388611 2.769670 0.000000 6 C 4.102573 2.418731 2.769854 1.386491 2.397200 7 C 4.633210 2.799329 2.405936 2.405452 1.386516 8 O 1.795471 2.593005 3.853891 2.792927 4.894129 9 Si 3.172346 3.754366 4.817012 3.830760 5.727206 10 H 1.403185 2.760477 3.407338 3.825162 4.738383 11 C 1.851483 3.099639 4.235299 3.529371 5.377306 12 C 1.895848 2.812540 3.068944 4.035962 4.374427 13 C 4.263472 4.038460 4.826338 3.804138 5.337533 14 C 5.421770 5.062830 5.893396 4.490038 6.201706 15 C 4.429872 3.879484 4.265769 3.876647 4.628886 16 C 6.465942 5.796991 6.406897 5.135437 6.439314 17 C 5.656658 4.794270 4.945628 4.606371 4.937309 18 C 6.566740 5.682589 5.993405 5.187652 5.867714 19 H 5.712268 5.559934 6.556966 4.897779 6.943251 20 H 3.898957 3.466044 3.666887 3.849489 4.213167 21 H 7.392758 6.711223 7.359942 5.915398 7.313890 22 H 6.095222 5.108434 4.959133 5.077550 4.798711 23 H 7.548274 6.533442 6.709646 5.994855 6.398982 24 H 2.424299 3.742183 4.037670 4.958043 5.378808 25 H 2.559747 2.929854 2.668701 4.268322 3.895262 26 C 2.793827 3.851963 4.656150 4.450742 5.766336 27 C 2.733096 3.357215 3.720884 4.251187 4.800181 28 H 5.715536 3.881764 3.387884 3.386950 2.146059 29 H 2.981351 2.155248 1.080033 3.385239 2.128383 30 H 2.910237 2.145387 3.378490 1.081505 3.850755 31 H 3.671755 4.445546 5.270353 4.784747 6.219561 32 H 3.349201 4.699621 5.452993 5.408276 6.649893 33 H 2.985044 2.980366 3.248992 3.685273 4.102144 34 H 2.375727 3.042092 4.302652 3.020229 5.243394 35 H 2.414012 3.915199 5.099899 4.290560 6.285436 36 H 4.969868 3.393182 2.139515 3.850392 1.080819 37 H 4.939348 3.394800 3.852218 2.139169 3.380763 38 H 3.744510 4.350490 4.500636 5.275466 5.501918 39 O 3.475033 4.411508 5.198625 4.929384 6.266692 40 H 4.411238 5.226747 5.921313 5.692094 6.909069 41 O 4.404337 5.099318 6.294261 4.899453 7.148327 42 H 4.434322 5.369471 6.637471 5.212216 7.577506 6 7 8 9 10 6 C 0.000000 7 C 1.387894 0.000000 8 O 4.114438 5.006196 0.000000 9 Si 4.935959 5.787060 1.604398 0.000000 10 H 5.049539 5.428561 2.192801 2.925270 0.000000 11 C 4.833366 5.625752 2.492618 4.022784 2.939236 12 C 5.093181 5.235903 3.679599 4.985943 2.391076 13 C 4.450392 5.183091 2.921980 1.859455 4.102189 14 C 4.904153 5.766091 3.912580 2.857473 5.415810 15 C 4.290731 4.653068 3.589546 2.828589 4.138030 16 C 5.194716 5.879405 5.119942 4.154307 6.470635 17 C 4.617704 4.788896 4.876135 4.134400 5.442375 18 C 5.062570 5.423772 5.519012 4.661730 6.482656 19 H 5.417999 6.443429 4.028899 2.981175 5.784335 20 H 4.388468 4.557225 3.455206 2.938834 3.418799 21 H 5.876157 6.619217 5.965900 5.003967 7.463877 22 H 4.940924 4.802172 5.588419 4.973528 5.820019 23 H 5.665835 5.884423 6.568320 5.744662 7.481479 24 H 6.094765 6.275539 4.036556 5.195064 2.435784 25 H 5.120101 4.973624 4.314100 5.478859 2.802016 26 C 5.590376 6.166799 3.944945 5.479359 3.803797 27 C 5.210274 5.447732 4.343074 5.856176 3.673864 28 H 2.147089 1.082436 6.029594 6.722769 6.490141 29 H 3.849573 3.374024 4.286137 5.201445 3.240010 30 H 2.140235 3.383027 2.369221 3.406977 3.964518 31 H 5.799854 6.448679 4.615085 6.176039 4.804938 32 H 6.602962 7.152020 4.463827 5.871664 4.037019 33 H 4.441679 4.624621 4.473741 6.015449 4.124460 34 H 4.246058 5.221714 2.517673 4.044004 3.617406 35 H 5.643280 6.516473 2.529816 3.807641 3.094123 36 H 3.379763 2.144536 5.860710 6.627348 5.437672 37 H 1.082397 2.146655 4.672925 5.375274 5.918665 38 H 6.139204 6.241528 5.393334 6.877564 4.513075 39 O 6.054415 6.649454 2.593785 1.648731 2.543805 40 H 6.724794 7.277865 3.478386 2.253743 3.414106 41 O 5.965195 7.014482 2.669886 1.641718 4.299493 42 H 6.371739 7.470135 2.815159 2.245210 4.417025 11 12 13 14 15 11 C 0.000000 12 C 2.619375 0.000000 13 C 5.379868 6.020283 0.000000 14 C 6.285767 7.237898 1.396518 0.000000 15 C 5.887791 5.931400 1.398349 2.396720 0.000000 16 C 7.444861 8.194268 2.424561 1.389117 2.770702 17 C 7.109807 7.062248 2.426900 2.774708 1.387393 18 C 7.807753 8.118142 2.802561 2.405056 2.402393 19 H 6.282157 7.592131 2.145798 1.083575 3.380562 20 H 5.554157 5.189282 2.153576 3.384939 1.085639 21 H 8.228689 9.155147 3.403080 2.146534 3.853738 22 H 7.680434 7.281587 3.405358 3.857557 2.145607 23 H 8.806314 9.032348 3.885523 3.387249 3.384412 24 H 2.942806 1.097304 6.439272 7.699680 6.412898 25 H 3.631552 1.087925 6.260182 7.523718 5.923704 26 C 1.527407 2.417223 6.789521 7.743725 7.141705 27 C 2.477077 1.517628 6.909356 7.982388 6.958041 28 H 6.661099 6.257522 5.929076 6.356172 5.330347 29 H 4.498621 2.701136 5.371811 6.564588 4.716335 30 H 3.213220 4.412647 3.594867 4.110253 4.054120 31 H 2.173590 3.387272 7.419531 8.245495 7.844048 32 H 2.156489 2.766054 7.354676 8.357509 7.736251 33 H 2.844689 2.152906 6.825052 7.810739 6.814562 34 H 1.090967 3.409196 5.188108 5.904235 5.795770 35 H 1.088539 3.323479 5.412100 6.273948 6.094120 36 H 6.283696 4.936946 6.164836 7.046556 5.287978 37 H 5.439793 6.044523 4.747081 4.895035 4.754436 38 H 3.431488 2.194010 7.955345 9.055996 7.945224 39 O 4.588001 4.920197 2.864145 4.031157 3.308814 40 H 5.541383 5.804639 3.035653 4.067037 3.416376 41 O 4.675341 6.221734 2.772506 3.057548 4.069923 42 H 4.352287 6.159667 3.655345 3.962908 4.913268 16 17 18 19 20 16 C 0.000000 17 C 2.403554 0.000000 18 C 1.387936 1.389060 0.000000 19 H 2.143843 3.858266 3.385041 0.000000 20 H 3.856279 2.137579 3.381075 4.283623 0.000000 21 H 1.083039 3.385455 2.145179 2.467959 4.939314 22 H 3.385791 1.082853 2.147127 4.941118 2.458486 23 H 2.146347 2.146456 1.082963 4.279536 4.273786 24 H 8.738499 7.624498 8.706340 8.000529 5.621873 25 H 8.346582 6.933552 8.087775 8.013112 5.078185 26 C 8.848080 8.323331 9.108381 7.785552 6.681434 27 C 8.944385 8.039417 8.970794 8.225000 6.350704 28 H 6.256942 5.208100 5.702350 7.058746 5.325656 29 H 7.117067 5.453092 6.631974 7.250124 3.913161 30 H 4.929153 4.881459 5.270162 4.292343 4.196874 31 H 9.323932 8.968322 9.652776 8.211226 7.477809 32 H 9.529866 8.986981 9.813070 8.359115 7.215382 33 H 8.660409 7.769847 8.642886 8.095975 6.286867 34 H 7.011227 6.918599 7.461650 5.834622 5.639718 35 H 7.539498 7.388902 8.029768 6.137860 5.809677 36 H 7.169691 5.444990 6.434892 7.855982 4.788525 37 H 5.058253 4.921418 5.071829 5.300441 5.064255 38 H 10.007215 9.010017 9.987320 9.307960 7.274818 39 O 5.180000 4.638596 5.429065 4.289606 2.997057 40 H 5.112978 4.611362 5.339698 4.346338 3.201519 41 O 4.435835 5.187687 5.335615 2.586748 4.431486 42 H 5.341119 6.081331 6.259296 3.406672 5.171042 21 22 23 24 25 21 H 0.000000 22 H 4.281024 0.000000 23 H 2.472311 2.473634 0.000000 24 H 9.711090 7.861714 9.658368 0.000000 25 H 9.346684 6.990802 8.931004 1.751909 0.000000 26 C 9.650252 8.776868 10.071188 2.667095 3.414934 27 C 9.824923 8.313192 9.866452 2.146920 2.199094 28 H 6.895638 5.108700 5.976804 7.307264 5.931600 29 H 8.120575 5.353682 7.351616 3.540464 1.984589 30 H 5.616921 5.539502 6.142648 5.213537 4.866683 31 H 10.052016 9.455444 10.589272 3.721623 4.299042 32 H 10.348537 9.441573 10.808541 2.564545 3.776288 33 H 9.505461 8.015310 9.475708 3.056414 2.533020 34 H 7.708153 7.555065 8.426677 3.928511 4.308613 35 H 8.289202 8.041993 9.071335 3.330059 4.366534 36 H 8.047807 5.097686 6.851612 5.893413 4.255249 37 H 5.562851 5.336644 5.583759 7.029633 6.150709 38 H 10.899322 9.217864 10.865474 2.511638 2.608903 39 O 6.099113 5.265669 6.472943 4.844221 5.303294 40 H 5.996147 5.221947 6.338051 5.688633 6.112653 41 O 5.004984 6.158609 6.380111 6.342071 6.869621 42 H 5.864868 7.031613 7.304942 6.193632 6.926372 26 27 28 29 30 26 C 0.000000 27 C 1.533394 0.000000 28 H 7.154940 6.402510 0.000000 29 H 4.731438 3.608451 4.265310 0.000000 30 H 4.353567 4.529867 4.276822 4.283852 0.000000 31 H 1.090133 2.189556 7.363263 5.473410 4.601740 32 H 1.092391 2.147665 8.160032 5.367885 5.274051 33 H 2.168398 1.095049 5.515316 3.361846 4.086564 34 H 2.194183 3.077198 6.199093 4.806823 2.497613 35 H 2.205589 3.363631 7.560159 5.309667 3.800652 36 H 6.532218 5.399629 2.475551 2.438755 4.931342 37 H 6.254511 6.041120 2.476731 4.931946 2.457897 38 H 2.180447 1.090960 7.134241 4.223349 5.597018 39 O 5.848364 6.081304 7.615438 5.250973 4.736881 40 H 6.801423 7.013946 8.191145 5.948462 5.507532 41 O 6.182782 6.884908 7.898069 6.749903 4.173721 42 H 5.812263 6.696377 8.392643 7.059101 4.404471 31 32 33 34 35 31 H 0.000000 32 H 1.757324 0.000000 33 H 2.458335 3.047636 0.000000 34 H 2.382945 3.015713 3.077671 0.000000 35 H 2.798840 2.367974 3.885188 1.742023 0.000000 36 H 7.003743 7.363458 4.721603 6.231414 7.201669 37 H 6.329353 7.289025 5.242001 4.685628 6.181959 38 H 2.620664 2.418617 1.760889 4.065030 4.204175 39 O 6.731169 6.005437 6.456091 4.967263 4.269196 40 H 7.686423 6.925660 7.384962 5.894921 5.181152 41 O 6.723214 6.492290 7.075040 4.542900 4.177553 42 H 6.298710 6.026740 6.970188 4.259770 3.684995 36 37 38 39 40 36 H 0.000000 37 H 4.278451 0.000000 38 H 5.950635 6.975786 0.000000 39 O 7.008460 6.669816 6.975699 0.000000 40 H 7.595664 7.297249 7.889934 0.959761 0.000000 41 O 8.106474 6.169108 7.900973 2.725928 3.032424 42 H 8.560167 6.579652 7.671773 3.140667 3.551268 41 42 41 O 0.000000 42 H 0.959605 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3840516 0.2168369 0.1616601 Leave Link 202 at Mon Mar 5 22:28:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2058.8611737956 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032976593 Hartrees. Nuclear repulsion after empirical dispersion term = 2058.8578761363 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.37D-10 GePol: Maximum weight of points = 0.20530 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 391.287 Ang**2 GePol: Cavity volume = 491.409 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152623884 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2058.8426137479 Hartrees. Leave Link 301 at Mon Mar 5 22:28:04 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44937 LenP2D= 97215. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.89D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 22:28:07 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 22:28:08 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000005 -0.000088 0.000011 Rot= 1.000000 -0.000001 -0.000002 -0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46614402570 Leave Link 401 at Mon Mar 5 22:28:16 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 2484 765. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 8.73D-12 for 1722 1165. E= -1479.00745539379 DIIS: error= 2.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00745539379 IErMin= 1 ErrMin= 2.31D-04 ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 3.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=1.99D-03 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 E= -1479.00749492132 Delta-E= -0.000039527521 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00749492132 IErMin= 2 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=2.27D-04 DE=-3.95D-05 OVMax= 7.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 1.00D+00 1.08D+00 E= -1479.00749664685 Delta-E= -0.000001725530 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00749664685 IErMin= 3 ErrMin= 4.09D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-01 0.530D+00 0.530D+00 Coeff: -0.599D-01 0.530D+00 0.530D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=9.48D-05 DE=-1.73D-06 OVMax= 4.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.09D+00 6.49D-01 E= -1479.00749780525 Delta-E= -0.000001158403 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00749780525 IErMin= 4 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02-0.559D-01 0.158D+00 0.904D+00 Coeff: -0.548D-02-0.559D-01 0.158D+00 0.904D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=2.59D-05 DE=-1.16D-06 OVMax= 9.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 1.09D+00 7.83D-01 9.92D-01 E= -1479.00749789664 Delta-E= -0.000000091394 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00749789664 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.647D-01 0.364D-01 0.417D+00 0.610D+00 Coeff: 0.169D-02-0.647D-01 0.364D-01 0.417D+00 0.610D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=9.96D-06 DE=-9.14D-08 OVMax= 2.71D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.09D+00 7.86D-01 1.06D+00 7.69D-01 E= -1479.00749790691 Delta-E= -0.000000010263 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00749790691 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 9.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.209D-01-0.410D-02 0.643D-01 0.250D+00 0.710D+00 Coeff: 0.137D-02-0.209D-01-0.410D-02 0.643D-01 0.250D+00 0.710D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=2.96D-06 DE=-1.03D-08 OVMax= 8.46D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 1.09D+00 7.96D-01 1.06D+00 8.30D-01 CP: 8.75D-01 E= -1479.00749790763 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00749790763 IErMin= 7 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-03-0.191D-02-0.577D-02-0.164D-01 0.441D-01 0.296D+00 Coeff-Com: 0.684D+00 Coeff: 0.398D-03-0.191D-02-0.577D-02-0.164D-01 0.441D-01 0.296D+00 Coeff: 0.684D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=7.88D-07 DE=-7.28D-10 OVMax= 3.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.08D+00 7.95D-01 1.06D+00 8.36D-01 CP: 9.51D-01 8.73D-01 E= -1479.00749790759 Delta-E= 0.000000000039 Rises=F Damp=F DIIS: error= 9.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00749790763 IErMin= 8 ErrMin= 9.76D-08 ErrMax= 9.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-05 0.202D-02-0.204D-02-0.155D-01-0.132D-01 0.315D-01 Coeff-Com: 0.286D+00 0.711D+00 Coeff: -0.941D-05 0.202D-02-0.204D-02-0.155D-01-0.132D-01 0.315D-01 Coeff: 0.286D+00 0.711D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=2.55D-07 DE= 3.91D-11 OVMax= 1.16D-06 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00749791 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0036 KE= 1.473737967683D+03 PE=-7.597277417005D+03 EE= 2.585689337667D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 22:44:32 2018, MaxMem= 3087007744 cpu: 11659.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51299398D+02 Leave Link 801 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 22:44:33 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44937 LenP2D= 97215. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 22:44:56 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 22:44:56 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 22:49:45 2018, MaxMem= 3087007744 cpu: 3461.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.01387317D-01-1.70676794D-01 1.63381235D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000046929 -0.000115701 -0.000115357 2 6 -0.000009087 0.000169185 0.000149337 3 6 -0.000795812 -0.000119213 -0.000063589 4 6 0.000224006 -0.000169675 -0.000245450 5 6 -0.001108798 -0.000415765 -0.000507946 6 6 0.000159031 -0.000139422 -0.000043970 7 6 -0.000211643 0.000256200 -0.000256713 8 8 -0.000011629 -0.000029293 -0.000104182 9 14 0.000079594 0.000032678 0.000022676 10 1 0.000001496 0.000006795 -0.000011186 11 6 0.000002293 -0.000035467 -0.000066846 12 6 0.000051307 -0.000134970 0.000115530 13 6 0.000074146 -0.000024701 0.000047586 14 6 0.000041647 0.000018162 0.000020049 15 6 0.000116821 -0.000115690 0.000077716 16 6 0.000070230 0.000000094 0.000045839 17 6 0.000143687 -0.000149521 0.000091456 18 6 0.000123778 -0.000095563 0.000067052 19 1 0.000007085 0.000007717 0.000004328 20 1 0.000010875 -0.000000202 0.000000678 21 1 0.000009241 0.000003332 -0.000000625 22 1 0.000018690 0.000006038 0.000017065 23 1 0.000004085 -0.000003323 0.000010232 24 1 0.000006323 0.000000110 -0.000006165 25 1 -0.000001652 0.000012623 0.000023012 26 6 -0.000003606 -0.000048762 -0.000044396 27 6 -0.000052800 -0.000155768 0.000080849 28 1 0.000030760 0.000030657 0.000035422 29 1 0.000121756 0.000160435 -0.000131201 30 1 0.000151842 0.000144459 0.000111874 31 1 -0.000000826 -0.000002936 -0.000005199 32 1 0.000000588 -0.000003811 0.000003887 33 1 -0.000004518 -0.000013934 0.000008567 34 1 0.000000302 -0.000002475 -0.000006440 35 1 0.000000049 0.000000618 -0.000003454 36 1 0.000616307 0.000783863 0.000581741 37 1 0.000003794 -0.000032002 0.000008835 38 1 0.000016594 -0.000009368 -0.000005524 39 8 0.000117003 0.000010819 0.000096801 40 1 -0.000041193 0.000046198 -0.000006388 41 8 -0.000016441 0.000149576 0.000029823 42 1 0.000007746 -0.000022000 -0.000025724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108798 RMS 0.000188746 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 22:49:45 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 300 Point Number: 293 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450822 -0.311159 -1.284821 2 6 1.529719 -0.374906 0.547033 3 6 2.422736 0.411497 1.273410 4 6 0.696133 -1.251148 1.243698 5 6 2.487388 0.318544 2.657398 6 6 0.774951 -1.358655 2.623766 7 6 1.672061 -0.574603 3.335599 8 8 -0.330603 -0.532940 -1.252385 9 14 -1.643560 0.387410 -1.308886 10 1 1.176592 0.942117 -1.853172 11 6 1.518608 -1.965537 -2.113331 12 6 3.307176 -0.117248 -1.617371 13 6 -2.284970 0.935711 0.348078 14 6 -3.458680 0.415693 0.897851 15 6 -1.575771 1.886194 1.089022 16 6 -3.910853 0.831740 2.143681 17 6 -2.021215 2.304809 2.334494 18 6 -3.192491 1.776939 2.862654 19 1 -4.026007 -0.318539 0.338229 20 1 -0.660145 2.308110 0.686246 21 1 -4.825055 0.420161 2.553329 22 1 -1.457207 3.041059 2.893423 23 1 -3.544096 2.103100 3.833634 24 1 3.374365 0.255059 -2.647394 25 1 3.821596 0.608223 -0.990758 26 6 2.958818 -2.369813 -2.422082 27 6 3.888911 -1.517360 -1.550562 28 1 1.727608 -0.652758 4.413779 29 1 3.066932 1.118857 0.772288 30 1 -0.029073 -1.841024 0.699846 31 1 3.111496 -3.437085 -2.260801 32 1 3.181344 -2.165649 -3.471899 33 1 3.871826 -1.879652 -0.517323 34 1 1.029228 -2.645576 -1.414573 35 1 0.875881 -1.919576 -2.990661 36 1 3.179357 0.945037 3.202240 37 1 0.124305 -2.049694 3.144062 38 1 4.921202 -1.576550 -1.898507 39 8 -1.223534 1.711896 -2.196370 40 1 -1.876605 2.410973 -2.273377 41 8 -2.895731 -0.430556 -1.985818 42 1 -2.686562 -1.018392 -2.714886 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10625 NET REACTION COORDINATE UP TO THIS POINT = 32.54156 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. Point Number294 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 22:49:45 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.450982 -0.311652 -1.285434 2 6 0 1.528739 -0.374247 0.546404 3 6 0 2.417711 0.414628 1.272488 4 6 0 0.698793 -1.253578 1.242621 5 6 0 2.481224 0.323871 2.656705 6 6 0 0.777266 -1.361256 2.622648 7 6 0 1.669508 -0.571774 3.334666 8 8 0 -0.330569 -0.533146 -1.253223 9 14 0 -1.643224 0.387647 -1.308743 10 1 0 1.177583 0.941215 -1.855070 11 6 0 1.518548 -1.965870 -2.114288 12 6 0 3.307970 -0.118768 -1.615668 13 6 0 -2.284066 0.935483 0.348596 14 6 0 -3.458149 0.416116 0.898149 15 6 0 -1.574085 1.884951 1.090028 16 6 0 -3.909940 0.831834 2.144219 17 6 0 -2.019080 2.303156 2.335798 18 6 0 -3.190757 1.775957 2.863715 19 1 0 -4.026043 -0.317323 0.338139 20 1 0 -0.657941 2.306166 0.687620 21 1 0 -4.824354 0.420703 2.553757 22 1 0 -1.453940 3.038072 2.895510 23 1 0 -3.541665 2.101447 3.835199 24 1 0 3.377716 0.254727 -2.645058 25 1 0 3.821690 0.605139 -0.986548 26 6 0 2.958718 -2.370437 -2.422673 27 6 0 3.888394 -1.519503 -1.549357 28 1 0 1.724157 -0.647663 4.413155 29 1 0 3.058400 1.125207 0.770868 30 1 0 -0.022731 -1.847034 0.698492 31 1 0 3.110722 -3.438036 -2.262814 32 1 0 3.182083 -2.165068 -3.472071 33 1 0 3.869441 -1.882978 -0.516508 34 1 0 1.028665 -2.646189 -1.416174 35 1 0 0.876161 -1.919333 -2.991876 36 1 0 3.165856 0.963441 3.204241 37 1 0 0.131107 -2.058213 3.142408 38 1 0 4.921155 -1.579567 -1.895851 39 8 0 -1.222894 1.712419 -2.195656 40 1 0 -1.875568 2.412025 -2.271852 41 8 0 -2.895903 -0.429450 -1.985720 42 1 0 -2.687120 -1.017114 -2.715048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834555 0.000000 3 C 2.829313 1.392765 0.000000 4 C 2.800728 1.395261 2.395513 0.000000 5 C 4.123803 2.418258 1.388643 2.768581 0.000000 6 C 4.102276 2.418613 2.769072 1.386444 2.396724 7 C 4.632574 2.798793 2.405281 2.404953 1.385891 8 O 1.795556 2.592476 3.851044 2.794253 4.891646 9 Si 3.172329 3.752786 4.811931 3.832509 5.721881 10 H 1.403177 2.760584 3.405412 3.826493 4.736741 11 C 1.851487 3.100428 4.236215 3.528201 5.378851 12 C 1.895960 2.811670 3.068961 4.033041 4.374085 13 C 4.263330 4.036335 4.819915 3.806405 5.330050 14 C 5.421923 5.061368 5.887773 4.492962 6.194933 15 C 4.429323 3.876469 4.257884 3.878095 4.619197 16 C 6.466031 5.795418 6.401027 5.138311 6.431769 17 C 5.656135 4.791392 4.937842 4.607844 4.926793 18 C 6.566527 5.680400 5.986663 5.189858 5.858564 19 H 5.712602 5.558975 6.552154 4.900891 6.937680 20 H 3.897880 3.462098 3.657816 3.849744 4.202517 21 H 7.392940 6.709933 7.354535 5.918399 7.306945 22 H 6.094219 5.104761 4.950387 5.077850 4.786380 23 H 7.547877 6.531020 6.702761 5.996593 6.389352 24 H 2.425215 3.741624 4.036625 4.956376 5.377469 25 H 2.559315 2.926903 2.666589 4.263392 3.892205 26 C 2.793775 3.852926 4.658701 4.448485 5.769522 27 C 2.733046 3.357350 3.723786 4.247283 4.803032 28 H 5.715019 3.881329 3.387222 3.386856 2.145261 29 H 2.979385 2.153743 1.080290 3.383624 2.128768 30 H 2.909500 2.144596 3.376439 1.081139 3.849314 31 H 3.672096 4.447604 5.274623 4.783026 6.224940 32 H 3.348619 4.699865 5.454350 5.406095 6.651911 33 H 2.984839 2.980762 3.253771 3.680176 4.106898 34 H 2.376028 3.043601 4.304294 3.019498 5.245906 35 H 2.413919 3.915683 5.099858 4.290182 6.286069 36 H 4.972307 3.396125 2.143032 3.853508 1.085157 37 H 4.939467 3.395343 3.852286 2.139835 3.381314 38 H 3.744639 4.350390 4.503601 5.271112 5.504735 39 O 3.474906 4.409597 5.192907 4.930696 6.260509 40 H 4.411051 5.224479 5.914743 5.693462 6.901646 41 O 4.404507 5.098250 6.289903 4.901348 7.143746 42 H 4.434564 5.368781 6.633975 5.213777 7.574018 6 7 8 9 10 6 C 0.000000 7 C 1.387929 0.000000 8 O 4.115270 5.005051 0.000000 9 Si 4.936930 5.784111 1.604371 0.000000 10 H 5.050900 5.428120 2.193282 2.926066 0.000000 11 C 4.832559 5.626491 2.492663 4.023028 2.938468 12 C 5.090341 5.234079 3.679952 4.986480 2.391532 13 C 4.451750 5.178725 2.922131 1.859456 4.103559 14 C 4.906292 5.762414 3.912960 2.857470 5.417191 15 C 4.291344 4.647020 3.589478 2.828569 4.139555 16 C 5.196965 5.875161 5.120321 4.154305 6.472184 17 C 4.618415 4.782117 4.876141 4.134383 5.443980 18 C 5.064131 5.418100 5.519222 4.661724 6.484298 19 H 5.420383 6.440746 4.029335 2.981112 5.785482 20 H 4.387954 4.550430 3.454815 2.938872 3.420163 21 H 5.878628 6.615517 5.966324 5.003957 7.465383 22 H 4.940326 4.793722 5.588161 4.973562 5.821489 23 H 5.666900 5.878177 6.568429 5.744678 7.483088 24 H 6.092821 6.273610 4.038481 5.197426 2.436376 25 H 5.114834 4.968894 4.313707 5.478722 2.803315 26 C 5.588600 6.167999 3.944954 5.479575 3.802848 27 C 5.206706 5.447507 4.342838 5.856101 3.673838 28 H 2.147494 1.082536 6.028504 6.719468 6.489524 29 H 3.849047 3.373697 4.281611 5.193655 3.235255 30 H 2.139708 3.382214 2.372816 3.413033 3.966833 31 H 5.798773 6.451693 4.615208 6.176253 4.804281 32 H 6.601126 7.152492 4.463763 5.871962 4.035060 33 H 4.437121 4.624987 4.472682 6.014388 4.124793 34 H 4.245744 5.223443 2.517741 4.044094 3.617218 35 H 5.643059 6.516936 2.529946 3.808202 3.092882 36 H 3.383464 2.147779 5.859501 6.620107 5.436024 37 H 1.083246 2.147823 4.675526 5.379892 5.921695 38 H 6.134844 6.240767 5.393382 6.877914 4.513350 39 O 6.055095 6.645900 2.593643 1.648730 2.544218 40 H 6.725424 7.273492 3.478313 2.253812 3.414488 41 O 5.966363 7.012114 2.669877 1.641691 4.299894 42 H 6.372708 7.468439 2.815046 2.245165 4.417074 11 12 13 14 15 11 C 0.000000 12 C 2.619625 0.000000 13 C 5.379919 6.020021 0.000000 14 C 6.286188 7.237800 1.396503 0.000000 15 C 5.887346 5.930442 1.398315 2.396662 0.000000 16 C 7.445168 8.193816 2.424556 1.389110 2.770666 17 C 7.109337 7.060968 2.426875 2.774648 1.387393 18 C 7.807646 8.117161 2.802554 2.405019 2.402389 19 H 6.282882 7.592399 2.145720 1.083534 3.380450 20 H 5.553206 5.187860 2.153601 3.384934 1.085668 21 H 8.229143 9.154771 3.403056 2.146526 3.853670 22 H 7.679401 7.279571 3.405402 3.857585 2.145667 23 H 8.805977 9.030991 3.885541 3.387267 3.384406 24 H 2.944362 1.097272 6.440588 7.701260 6.413176 25 H 3.631301 1.087999 6.258754 7.522225 5.921526 26 C 1.527371 2.417281 6.789391 7.743960 7.140987 27 C 2.476804 1.517678 6.908578 7.981767 6.956675 28 H 6.662392 6.255790 5.923922 6.351629 5.323129 29 H 4.500003 2.702835 5.362486 6.556251 4.705209 30 H 3.209579 4.408606 3.602563 4.118715 4.060506 31 H 2.173557 3.387512 7.419627 8.245984 7.843669 32 H 2.156525 2.765759 7.354570 8.357872 7.735408 33 H 2.843672 2.153100 6.823327 7.809012 6.812505 34 H 1.090955 3.409235 5.188157 5.904685 5.795393 35 H 1.088571 3.324105 5.412557 6.274780 6.094114 36 H 6.291363 4.941953 6.152816 7.035273 5.271254 37 H 5.437497 6.040960 4.754015 4.903240 4.761143 38 H 3.431425 2.194265 7.954761 9.055491 7.943960 39 O 4.588238 4.921215 2.864077 4.030930 3.308900 40 H 5.541735 5.805563 3.035424 4.066586 3.416276 41 O 4.675949 6.222661 2.772439 3.057417 4.069874 42 H 4.353010 6.160906 3.655270 3.962805 4.913189 16 17 18 19 20 16 C 0.000000 17 C 2.403506 0.000000 18 C 1.387900 1.389050 0.000000 19 H 2.143820 3.858166 3.384975 0.000000 20 H 3.856272 2.137569 3.381075 4.283567 0.000000 21 H 1.083006 3.385365 2.145093 2.467984 4.939275 22 H 3.385832 1.082942 2.147203 4.941106 2.458470 23 H 2.146382 2.146428 1.082987 4.279544 4.273760 24 H 8.739574 7.624329 8.706638 8.002646 5.621536 25 H 8.344531 6.930789 8.085156 8.012031 5.075768 26 C 8.848136 8.322499 9.107937 7.786157 6.680177 27 C 8.943450 8.037749 8.969372 8.224730 6.348935 28 H 6.251402 5.199478 5.694829 7.055471 5.317810 29 H 7.108441 5.442185 6.622344 7.242753 3.900357 30 H 4.937292 4.887766 5.277370 4.300741 4.201509 31 H 9.324346 8.967909 9.652754 8.212017 7.476880 32 H 9.530002 8.986015 9.812591 8.359961 7.213928 33 H 8.658432 7.767500 8.640608 8.094465 6.284588 34 H 7.011623 6.918241 7.461658 5.835349 5.638830 35 H 7.540237 7.388907 8.030127 6.138978 5.809218 36 H 7.155967 5.425181 6.417372 7.847184 4.770504 37 H 5.067427 4.929043 5.080680 5.308155 5.069160 38 H 10.006261 9.008288 9.985796 9.307863 7.273208 39 O 5.179784 4.638638 5.428974 4.289244 2.997498 40 H 5.112471 4.611170 5.339322 4.345796 3.201922 41 O 4.435708 5.187627 5.335520 2.586524 4.431571 42 H 5.341009 6.081243 6.259192 3.406520 5.171065 21 22 23 24 25 21 H 0.000000 22 H 4.281017 0.000000 23 H 2.472303 2.473637 0.000000 24 H 9.712320 7.860648 9.658257 0.000000 25 H 9.344616 6.987260 8.927888 1.752300 0.000000 26 C 9.650468 8.775340 10.070436 2.667677 3.414854 27 C 9.824048 8.310768 9.864608 2.146915 2.198933 28 H 6.890701 5.097861 5.968293 7.305268 5.926716 29 H 8.112511 5.341757 7.341936 3.539527 1.985345 30 H 5.624964 5.544322 6.149172 5.211503 4.861284 31 H 10.052594 9.454333 10.588951 3.722081 4.299022 32 H 10.348906 9.439887 10.807781 2.564689 3.776370 33 H 9.503449 8.012302 9.472987 3.056518 2.532577 34 H 7.708697 7.554122 8.426439 3.929822 4.307748 35 H 8.290096 8.041552 9.071539 3.332356 4.366971 36 H 8.034995 5.073649 6.832569 5.895885 4.256902 37 H 5.572085 5.342795 5.592136 7.027441 6.145090 38 H 10.898396 9.215289 10.863430 2.511603 2.609328 39 O 6.098850 5.265996 6.472963 4.846899 5.304322 40 H 5.995599 5.222197 6.337856 5.691240 6.113558 41 O 5.004851 6.158682 6.380089 6.345165 6.869845 42 H 5.864759 7.031616 7.304889 6.197153 6.927050 26 27 28 29 30 26 C 0.000000 27 C 1.533319 0.000000 28 H 7.156860 6.402779 0.000000 29 H 4.735839 3.614806 4.264918 0.000000 30 H 4.347949 4.522941 4.276544 4.281684 0.000000 31 H 1.090150 2.189649 7.367314 5.479886 4.595558 32 H 1.092385 2.147664 8.161180 5.370637 5.269305 33 H 2.168064 1.095103 5.516324 3.371098 4.077563 34 H 2.194125 3.076558 6.201523 4.808992 2.493170 35 H 2.205568 3.363669 7.561133 5.309391 3.798954 36 H 6.543686 5.411448 2.477020 2.441110 4.934028 37 H 6.250040 6.034904 2.478358 4.932283 2.457842 38 H 2.180408 1.090991 7.133920 4.230490 5.589648 39 O 5.848685 6.081799 7.611273 5.241618 4.741960 40 H 6.801839 7.014426 8.185905 5.937853 5.513215 41 O 6.183441 6.885152 7.895453 6.743105 4.179672 42 H 5.813127 6.696911 8.390896 7.053520 4.409081 31 32 33 34 35 31 H 0.000000 32 H 1.757225 0.000000 33 H 2.458342 3.047522 0.000000 34 H 2.383020 3.015858 3.076020 0.000000 35 H 2.798437 2.368174 3.884391 1.741957 0.000000 36 H 7.018884 7.372990 4.737205 6.240613 7.207285 37 H 6.324432 7.284999 5.233882 4.683161 6.180925 38 H 2.620350 2.419019 1.760894 4.064388 4.204603 39 O 6.731412 6.005660 6.455873 4.967350 4.269616 40 H 7.686767 6.926048 7.384675 5.895107 5.181806 41 O 6.723683 6.493345 7.073982 4.543187 4.178585 42 H 6.299234 6.028136 6.969347 4.260049 3.686137 36 37 38 39 40 36 H 0.000000 37 H 4.282981 0.000000 38 H 5.963129 6.968337 0.000000 39 O 6.998641 6.674272 6.976846 0.000000 40 H 7.583004 7.302328 7.891111 0.959812 0.000000 41 O 8.100665 6.173601 7.901724 2.725920 3.032646 42 H 8.556746 6.583014 7.672893 3.140712 3.551624 41 42 41 O 0.000000 42 H 0.959614 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3841651 0.2169027 0.1617260 Leave Link 202 at Mon Mar 5 22:49:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.0435210447 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032980994 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.0402229452 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3481 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-09 GePol: Maximum weight of points = 0.20530 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 391.284 Ang**2 GePol: Cavity volume = 491.428 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152610052 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.0249619400 Hartrees. Leave Link 301 at Mon Mar 5 22:49:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44941 LenP2D= 97223. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.87D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 22:49:49 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 22:49:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000011 0.000007 0.000040 Rot= 1.000000 0.000014 -0.000002 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46617871543 Leave Link 401 at Mon Mar 5 22:49:58 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2139 513. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-12 for 1719 1164. E= -1479.00745701327 DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00745701327 IErMin= 1 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=3.09D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.50D-05 CP: 1.00D+00 E= -1479.00751747480 Delta-E= -0.000060461528 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00751747480 IErMin= 2 ErrMin= 8.21D-05 ErrMax= 8.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-01 0.108D+01 Coeff: -0.757D-01 0.108D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=2.62D-04 DE=-6.05D-05 OVMax= 8.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 1.08D+00 E= -1479.00752097953 Delta-E= -0.000003504729 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00752097953 IErMin= 3 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.452D+00 0.609D+00 Coeff: -0.610D-01 0.452D+00 0.609D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.08D-04 DE=-3.50D-06 OVMax= 3.80D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.08D+00 8.86D-01 E= -1479.00752185227 Delta-E= -0.000000872739 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00752185227 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 8.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-02-0.423D-01 0.238D+00 0.811D+00 Coeff: -0.748D-02-0.423D-01 0.238D+00 0.811D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=3.57D-05 DE=-8.73D-07 OVMax= 1.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.07D+00 1.02D+00 8.57D-01 E= -1479.00752199436 Delta-E= -0.000000142087 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00752199436 IErMin= 5 ErrMin= 5.24D-06 ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.635D-01 0.608D-01 0.397D+00 0.604D+00 Coeff: 0.181D-02-0.635D-01 0.608D-01 0.397D+00 0.604D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.63D-05 DE=-1.42D-07 OVMax= 5.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.07D+00 1.04D+00 9.56D-01 7.97D-01 E= -1479.00752201413 Delta-E= -0.000000019778 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00752201413 IErMin= 6 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.201D-01-0.598D-02 0.562D-01 0.229D+00 0.739D+00 Coeff: 0.160D-02-0.201D-01-0.598D-02 0.562D-01 0.229D+00 0.739D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=4.27D-06 DE=-1.98D-08 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.07D+00 1.05D+00 9.62D-01 8.51D-01 CP: 9.47D-01 E= -1479.00752201544 Delta-E= -0.000000001307 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00752201544 IErMin= 7 ErrMin= 4.77D-07 ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.236D-02-0.637D-02-0.723D-02 0.384D-01 0.247D+00 Coeff-Com: 0.730D+00 Coeff: 0.406D-03-0.236D-02-0.637D-02-0.723D-02 0.384D-01 0.247D+00 Coeff: 0.730D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.10D-06 DE=-1.31D-09 OVMax= 4.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.07D+00 1.05D+00 9.63D-01 8.54D-01 CP: 1.00D+00 9.86D-01 E= -1479.00752201564 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00752201564 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-04 0.225D-02-0.249D-02-0.134D-01-0.185D-01 0.567D-02 Coeff-Com: 0.385D+00 0.641D+00 Coeff: -0.565D-04 0.225D-02-0.249D-02-0.134D-01-0.185D-01 0.567D-02 Coeff: 0.385D+00 0.641D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=3.53D-07 DE=-1.98D-10 OVMax= 2.04D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00752202 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0036 KE= 1.473736581654D+03 PE=-7.597641069200D+03 EE= 2.585872003590D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.58 (included in total energy above) Leave Link 502 at Mon Mar 5 23:06:20 2018, MaxMem= 3087007744 cpu: 11732.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 23:06:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51309188D+02 Leave Link 801 at Mon Mar 5 23:06:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 23:06:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 23:06:21 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 23:06:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 23:06:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44941 LenP2D= 97223. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 23:06:44 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 23:06:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 23:11:32 2018, MaxMem= 3087007744 cpu: 3456.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 6.99943191D-01-1.70392972D-01 1.62897924D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000035507 -0.000167221 -0.000186539 2 6 -0.000259718 -0.000320010 -0.000390967 3 6 -0.000053329 0.000871015 0.000185729 4 6 0.000038770 -0.000541297 0.000001567 5 6 0.000460641 0.002005521 0.000770211 6 6 -0.000021846 -0.000602376 0.000058105 7 6 -0.000282017 -0.000021182 0.000235497 8 8 0.000027329 -0.000033075 -0.000079843 9 14 0.000073660 0.000049377 0.000032427 10 1 -0.000009102 -0.000001623 0.000003946 11 6 -0.000014159 -0.000025113 -0.000104391 12 6 0.000093938 -0.000127069 0.000182194 13 6 0.000069523 -0.000024113 0.000032874 14 6 0.000036096 0.000037054 0.000017958 15 6 0.000161340 -0.000102884 0.000092600 16 6 0.000070089 -0.000005632 0.000035530 17 6 0.000208438 -0.000139453 0.000137521 18 6 0.000154215 -0.000089549 0.000112517 19 1 -0.000007904 -0.000013497 -0.000004188 20 1 -0.000016578 0.000000356 -0.000002450 21 1 -0.000012136 -0.000007753 0.000001637 22 1 -0.000032229 -0.000010196 -0.000026923 23 1 -0.000008520 0.000002683 -0.000015084 24 1 -0.000010398 0.000018810 0.000001291 25 1 0.000002874 -0.000014242 -0.000045712 26 6 -0.000020850 -0.000060125 -0.000070063 27 6 -0.000047340 -0.000216567 0.000121971 28 1 -0.000030190 -0.000010939 -0.000027713 29 1 0.000080204 0.000090552 0.000013146 30 1 -0.000070982 0.000014079 -0.000016350 31 1 0.000004922 0.000008981 0.000012382 32 1 -0.000004911 0.000009363 -0.000007681 33 1 0.000005664 0.000026225 -0.000003313 34 1 -0.000000295 0.000004605 0.000010569 35 1 0.000004604 0.000005926 0.000012890 36 1 -0.000951892 -0.001294920 -0.000940013 37 1 0.000268476 0.000482377 -0.000228187 38 1 -0.000002220 0.000020335 -0.000000509 39 8 0.000085194 0.000062770 0.000084835 40 1 -0.000005468 0.000004223 -0.000000820 41 8 -0.000023613 0.000131022 0.000012576 42 1 0.000004212 -0.000016439 -0.000019224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005521 RMS 0.000296063 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 23:11:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 300 Point Number: 294 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.450982 -0.311652 -1.285434 2 6 1.528739 -0.374247 0.546404 3 6 2.417711 0.414628 1.272488 4 6 0.698793 -1.253578 1.242621 5 6 2.481224 0.323871 2.656705 6 6 0.777266 -1.361256 2.622648 7 6 1.669508 -0.571774 3.334666 8 8 -0.330569 -0.533146 -1.253223 9 14 -1.643224 0.387647 -1.308743 10 1 1.177583 0.941215 -1.855070 11 6 1.518548 -1.965870 -2.114288 12 6 3.307970 -0.118768 -1.615668 13 6 -2.284066 0.935483 0.348596 14 6 -3.458149 0.416116 0.898149 15 6 -1.574085 1.884951 1.090028 16 6 -3.909940 0.831834 2.144219 17 6 -2.019080 2.303156 2.335798 18 6 -3.190757 1.775957 2.863715 19 1 -4.026043 -0.317323 0.338139 20 1 -0.657941 2.306166 0.687620 21 1 -4.824354 0.420703 2.553757 22 1 -1.453940 3.038072 2.895510 23 1 -3.541665 2.101447 3.835199 24 1 3.377716 0.254727 -2.645058 25 1 3.821690 0.605139 -0.986548 26 6 2.958718 -2.370437 -2.422673 27 6 3.888394 -1.519503 -1.549357 28 1 1.724157 -0.647663 4.413155 29 1 3.058400 1.125207 0.770868 30 1 -0.022731 -1.847034 0.698492 31 1 3.110722 -3.438036 -2.262814 32 1 3.182083 -2.165068 -3.472071 33 1 3.869441 -1.882978 -0.516508 34 1 1.028665 -2.646189 -1.416174 35 1 0.876161 -1.919333 -2.991876 36 1 3.165856 0.963441 3.204241 37 1 0.131107 -2.058213 3.142408 38 1 4.921155 -1.579567 -1.895851 39 8 -1.222894 1.712419 -2.195656 40 1 -1.875568 2.412025 -2.271852 41 8 -2.895903 -0.429450 -1.985720 42 1 -2.687120 -1.017114 -2.715048 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10882 NET REACTION COORDINATE UP TO THIS POINT = 32.65037 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. Point Number295 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 23:11:34 2018, MaxMem= 3087007744 cpu: 24.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451168 -0.312401 -1.286201 2 6 0 1.528049 -0.374762 0.545448 3 6 0 2.412785 0.420691 1.272337 4 6 0 0.700990 -1.257407 1.241436 5 6 0 2.475462 0.330626 2.656627 6 6 0 0.778805 -1.363200 2.621702 7 6 0 1.667363 -0.569846 3.334254 8 8 0 -0.330549 -0.533461 -1.254050 9 14 0 -1.642842 0.387904 -1.308645 10 1 0 1.178310 0.940231 -1.856595 11 6 0 1.518404 -1.966257 -2.115391 12 6 0 3.308715 -0.120290 -1.614269 13 6 0 -2.283164 0.935195 0.349092 14 6 0 -3.457651 0.416433 0.898385 15 6 0 -1.572372 1.883662 1.091075 16 6 0 -3.909048 0.831772 2.144731 17 6 0 -2.016931 2.301427 2.337156 18 6 0 -3.189019 1.774853 2.864805 19 1 0 -4.026151 -0.316282 0.337991 20 1 0 -0.656082 2.304574 0.688737 21 1 0 -4.823816 0.421142 2.554040 22 1 0 -1.451380 3.035759 2.897119 23 1 0 -3.539740 2.100156 3.836403 24 1 0 3.380354 0.254393 -2.643152 25 1 0 3.822259 0.602316 -0.983532 26 6 0 2.958538 -2.371136 -2.423355 27 6 0 3.887884 -1.521600 -1.548318 28 1 0 1.721336 -0.645087 4.412778 29 1 0 3.050548 1.135061 0.771027 30 1 0 -0.018919 -1.852340 0.697314 31 1 0 3.109990 -3.438970 -2.264562 32 1 0 3.182672 -2.164515 -3.472375 33 1 0 3.867378 -1.885587 -0.515658 34 1 0 1.028147 -2.646550 -1.417492 35 1 0 0.876205 -1.919245 -2.993057 36 1 0 3.160177 0.964344 3.201926 37 1 0 0.133097 -2.057633 3.141626 38 1 0 4.921080 -1.582040 -1.893527 39 8 0 -1.222169 1.713053 -2.194889 40 1 0 -1.874524 2.413099 -2.270282 41 8 0 -2.896055 -0.428297 -1.985777 42 1 0 -2.687655 -1.015876 -2.715329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834322 0.000000 3 C 2.829885 1.394228 0.000000 4 C 2.800848 1.395523 2.397333 0.000000 5 C 4.124142 2.419140 1.388632 2.770083 0.000000 6 C 4.102189 2.418514 2.770008 1.386500 2.397688 7 C 4.632669 2.799090 2.405893 2.405515 1.386742 8 O 1.795666 2.591865 3.849535 2.795643 4.890167 9 Si 3.172354 3.751516 4.807354 3.834516 5.717262 10 H 1.403171 2.760676 3.403537 3.828216 4.735334 11 C 1.851301 3.100485 4.239591 3.526885 5.381801 12 C 1.896054 2.810677 3.070480 4.030920 4.374722 13 C 4.263322 4.034834 4.813422 3.809063 5.323039 14 C 5.422187 5.060411 5.882336 4.495967 6.188748 15 C 4.428986 3.874377 4.249072 3.880347 4.609537 16 C 6.466246 5.794433 6.394970 5.141310 6.424574 17 C 5.655839 4.789477 4.928833 4.610097 4.916067 18 C 6.566491 5.678995 5.979123 5.192504 5.849399 19 H 5.713058 5.558381 6.547979 4.903855 6.932931 20 H 3.897363 3.459740 3.647952 3.851600 4.192330 21 H 7.393305 6.709254 7.349228 5.921481 7.300560 22 H 6.093859 5.102843 4.940675 5.079887 4.774481 23 H 7.547891 6.529785 6.695341 5.999239 6.380107 24 H 2.425765 3.740861 4.036694 4.955255 5.377016 25 H 2.559373 2.925040 2.666186 4.260442 3.890813 26 C 2.793505 3.852998 4.663719 4.446077 5.774001 27 C 2.732847 3.356771 3.728875 4.243680 4.806999 28 H 5.715071 3.881582 3.387677 3.387249 2.145877 29 H 2.980830 2.156028 1.080916 3.386090 2.129161 30 H 2.909793 2.144623 3.377944 1.080872 3.850478 31 H 3.672099 4.448377 5.281357 4.780640 6.231418 32 H 3.347804 4.699351 5.457867 5.403851 6.655113 33 H 2.984414 2.980101 3.260627 3.675324 4.112472 34 H 2.375802 3.043691 4.308174 3.017722 5.249451 35 H 2.413688 3.915526 5.101957 4.289482 6.287962 36 H 4.969313 3.393218 2.139502 3.850623 1.080641 37 H 4.938501 3.393830 3.851403 2.138595 3.380189 38 H 3.744478 4.349572 4.508344 5.267118 5.508469 39 O 3.474896 4.408187 5.186978 4.932596 6.254661 40 H 4.411007 5.222835 5.907694 5.695441 6.894454 41 O 4.404678 5.097319 6.286483 4.903169 7.140103 42 H 4.434764 5.368040 6.631718 5.215097 7.571575 6 7 8 9 10 6 C 0.000000 7 C 1.388047 0.000000 8 O 4.115895 5.004549 0.000000 9 Si 4.937445 5.781977 1.604372 0.000000 10 H 5.051786 5.428114 2.193510 2.926468 0.000000 11 C 4.832260 5.627680 2.492677 4.023231 2.937739 12 C 5.088097 5.232975 3.680314 4.986942 2.392081 13 C 4.452306 5.175230 2.922280 1.859471 4.104496 14 C 4.907593 5.759511 3.913316 2.857503 5.418156 15 C 4.291033 4.641922 3.589459 2.828588 4.140660 16 C 5.198208 5.871615 5.120667 4.154337 6.473298 17 C 4.618072 4.776237 4.876190 4.134413 5.445178 18 C 5.064592 5.413173 5.519432 4.661756 6.485505 19 H 5.422082 6.438788 4.029793 2.981182 5.786316 20 H 4.387234 4.545267 3.454683 2.938852 3.421277 21 H 5.880290 6.612578 5.966763 5.004002 7.466503 22 H 4.939677 4.787278 5.588184 4.973554 5.822740 23 H 5.667465 5.873243 6.568680 5.744697 7.484360 24 H 6.091253 6.272408 4.039941 5.199157 2.436810 25 H 5.111123 4.965966 4.313813 5.478960 2.804798 26 C 5.587466 6.169428 3.944922 5.479743 3.802049 27 C 5.203896 5.447574 4.342602 5.855987 3.673885 28 H 2.147558 1.082492 6.027905 6.717101 6.489464 29 H 3.850600 3.374914 4.279804 5.187600 3.232279 30 H 2.139835 3.382572 2.375789 3.417556 3.969163 31 H 5.798174 6.454439 4.615238 6.176419 4.803668 32 H 6.599884 7.153274 4.463634 5.872152 4.033319 33 H 4.433420 4.625264 4.471696 6.013329 4.124857 34 H 4.245497 5.224977 2.517521 4.044001 3.616678 35 H 5.643066 6.517797 2.529980 3.808646 3.091831 36 H 3.380097 2.144702 5.855281 6.614116 5.432956 37 H 1.081433 2.145830 4.675471 5.379547 5.921306 38 H 6.131364 6.240265 5.393334 6.878070 4.513484 39 O 6.055310 6.643225 2.593644 1.648762 2.544405 40 H 6.725481 7.270058 3.478333 2.253849 3.414714 41 O 5.967203 7.010532 2.669889 1.641717 4.300001 42 H 6.373451 7.467434 2.814961 2.245215 4.416952 11 12 13 14 15 11 C 0.000000 12 C 2.619910 0.000000 13 C 5.379964 6.019797 0.000000 14 C 6.286587 7.237763 1.396516 0.000000 15 C 5.886950 5.929563 1.398340 2.396700 0.000000 16 C 7.445458 8.193450 2.424565 1.389117 2.770690 17 C 7.108930 7.059815 2.426905 2.774696 1.387400 18 C 7.807565 8.116293 2.802572 2.405052 2.402396 19 H 6.283597 7.592759 2.145768 1.083561 3.380521 20 H 5.552613 5.186851 2.153590 3.384939 1.085646 21 H 8.229642 9.154563 3.403081 2.146537 3.853716 22 H 7.678869 7.278171 3.405389 3.857581 2.145638 23 H 8.805929 9.030036 3.885544 3.387272 3.384411 24 H 2.945620 1.097324 6.441464 7.702406 6.413147 25 H 3.631311 1.087988 6.258026 7.521519 5.920125 26 C 1.527336 2.417343 6.789236 7.744157 7.140284 27 C 2.476636 1.517713 6.907810 7.981178 6.955328 28 H 6.663607 6.254638 5.920038 6.348203 5.317593 29 H 4.505224 2.707802 5.354107 6.548993 4.694063 30 H 3.207436 4.406423 3.608104 4.124638 4.065215 31 H 2.173541 3.387626 7.419610 8.246349 7.843163 32 H 2.156503 2.765375 7.354399 8.358154 7.734550 33 H 2.843120 2.152980 6.821567 7.807360 6.810265 34 H 1.090969 3.409062 5.187919 5.904874 5.794689 35 H 1.088544 3.324816 5.412892 6.275430 6.094076 36 H 6.289491 4.939052 6.145687 7.028667 5.262875 37 H 5.437246 6.037913 4.753271 4.903734 4.758906 38 H 3.431479 2.194178 7.954052 9.054932 7.942534 39 O 4.588505 4.922111 2.864020 4.030750 3.308973 40 H 5.542084 5.806408 3.035178 4.066130 3.416185 41 O 4.676491 6.223509 2.772429 3.057344 4.069928 42 H 4.353628 6.162050 3.655266 3.962743 4.913236 16 17 18 19 20 16 C 0.000000 17 C 2.403543 0.000000 18 C 1.387930 1.389058 0.000000 19 H 2.143840 3.858241 3.385029 0.000000 20 H 3.856275 2.137570 3.381071 4.283605 0.000000 21 H 1.083028 3.385427 2.145150 2.467982 4.939299 22 H 3.385821 1.082890 2.147165 4.941130 2.458472 23 H 2.146379 2.146439 1.082973 4.279563 4.273766 24 H 8.740285 7.623943 8.706667 8.004324 5.621169 25 H 8.343368 6.928931 8.083474 8.011728 5.074416 26 C 8.848150 8.321694 9.107486 7.786741 6.679285 27 C 8.942546 8.036123 8.967988 8.224530 6.347570 28 H 6.247109 5.192763 5.688928 7.053056 5.312353 29 H 7.100354 5.430701 6.612521 7.236960 3.887627 30 H 4.942933 4.892332 5.282431 4.306564 4.205471 31 H 9.324591 8.967345 9.652557 8.212732 7.476200 32 H 9.530064 8.985052 9.812080 8.360741 7.212742 33 H 8.656473 7.764968 8.638234 8.093160 6.282493 34 H 7.011709 6.917540 7.461324 5.835906 5.637948 35 H 7.540796 7.388875 8.030376 6.139907 5.808972 36 H 7.149069 5.416462 6.409591 7.841265 4.761950 37 H 5.067682 4.926581 5.079471 5.309615 5.066391 38 H 10.005257 9.006441 9.984195 9.307779 7.271766 39 O 5.179602 4.638670 5.428887 4.289055 2.997607 40 H 5.111969 4.610990 5.338948 4.345354 3.201901 41 O 4.435654 5.187678 5.335526 2.586419 4.431601 42 H 5.340954 6.081280 6.259187 3.406430 5.171106 21 22 23 24 25 21 H 0.000000 22 H 4.281034 0.000000 23 H 2.472326 2.473632 0.000000 24 H 9.713239 7.859787 9.658115 0.000000 25 H 9.343546 6.985152 8.926047 1.752333 0.000000 26 C 9.650715 8.774356 10.069987 2.668265 3.414750 27 C 9.823304 8.308981 9.863160 2.147184 2.198706 28 H 6.886999 5.090380 5.962170 7.303942 5.923686 29 H 8.105210 5.329191 7.332110 3.541323 1.989429 30 H 5.630559 5.548387 6.154046 5.210767 4.858521 31 H 10.053092 9.453632 10.588795 3.722547 4.298879 32 H 10.349259 9.438631 10.807242 2.564723 3.776078 33 H 9.501626 8.009737 9.470585 3.056622 2.531917 34 H 7.709038 7.553314 8.426163 3.930724 4.307031 35 H 8.290834 8.041386 9.071807 3.334351 4.367574 36 H 8.028634 5.064595 6.825065 5.892152 4.252937 37 H 5.573201 5.339756 5.591033 7.025226 6.140209 38 H 10.897549 9.213175 10.861682 2.511625 2.609005 39 O 6.098625 5.265988 6.472825 4.848901 5.305410 40 H 5.995023 5.221953 6.337388 5.693222 6.114572 41 O 5.004773 6.158689 6.380062 6.347560 6.870400 42 H 5.864678 7.031621 7.304854 6.199962 6.927961 26 27 28 29 30 26 C 0.000000 27 C 1.533324 0.000000 28 H 7.158396 6.402881 0.000000 29 H 4.744044 3.624684 4.265921 0.000000 30 H 4.344303 4.518336 4.276754 4.283880 0.000000 31 H 1.090148 2.189619 7.370279 5.489999 4.591314 32 H 1.092415 2.147710 8.162096 5.376906 5.266303 33 H 2.168191 1.095123 5.516687 3.383354 4.071328 34 H 2.194088 3.075828 6.203097 4.814592 2.489883 35 H 2.205646 3.363867 7.562018 5.312709 3.797967 36 H 6.542925 5.410573 2.475216 2.439351 4.930867 37 H 6.249033 6.031694 2.476614 4.931993 2.457624 38 H 2.180587 1.091016 7.133423 4.240444 5.584720 39 O 5.849026 6.082242 7.608305 5.233244 4.746017 40 H 6.802265 7.014871 8.182053 5.927839 5.517595 41 O 6.184040 6.885384 7.893593 6.738408 4.183872 42 H 5.813903 6.697416 8.389672 7.050403 4.412250 31 32 33 34 35 31 H 0.000000 32 H 1.757365 0.000000 33 H 2.458719 3.047753 0.000000 34 H 2.383175 3.016104 3.074671 0.000000 35 H 2.798225 2.368480 3.884039 1.741972 0.000000 36 H 7.019557 7.371334 4.737371 6.238840 7.204820 37 H 6.324306 7.283978 5.229740 4.683320 6.181075 38 H 2.620287 2.419525 1.760951 4.063830 4.205198 39 O 6.731700 6.005842 6.455503 4.967334 4.270109 40 H 7.687139 6.926385 7.384229 5.895150 5.182481 41 O 6.724169 6.494256 7.073116 4.543452 4.179412 42 H 6.299782 6.029364 6.968745 4.260360 3.687045 36 37 38 39 40 36 H 0.000000 37 H 4.277756 0.000000 38 H 5.962256 6.964462 0.000000 39 O 6.992219 6.673321 6.977676 0.000000 40 H 7.575761 7.301146 7.891977 0.959851 0.000000 41 O 8.095039 6.174201 7.902356 2.725987 3.032820 42 H 8.551743 6.583754 7.673900 3.140950 3.552058 41 42 41 O 0.000000 42 H 0.959648 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3842123 0.2169591 0.1617827 Leave Link 202 at Mon Mar 5 23:11:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.1219449603 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032989838 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.1186459766 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20529 GePol: Number of points with low weight = 211 GePol: Fraction of low-weight points (<1% of avg) = 6.05% GePol: Cavity surface area = 391.264 Ang**2 GePol: Cavity volume = 491.455 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152571667 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.1033888099 Hartrees. Leave Link 301 at Mon Mar 5 23:11:35 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44947 LenP2D= 97236. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.91D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 23:11:38 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 23:11:38 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000013 -0.000012 0.000020 Rot= 1.000000 0.000005 -0.000002 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46620715091 Leave Link 401 at Mon Mar 5 23:11:47 2018, MaxMem= 3087007744 cpu: 98.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 2373 2234. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-12 for 1814 1165. E= -1479.00751210908 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00751210908 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=5.85D-05 MaxDP=4.24D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.85D-05 CP: 1.00D+00 E= -1479.00755431237 Delta-E= -0.000042203289 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00755431237 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.104D+01 Coeff: -0.432D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=3.76D-04 DE=-4.22D-05 OVMax= 7.15D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.08D+00 E= -1479.00755614233 Delta-E= -0.000001829961 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00755614233 IErMin= 3 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.504D+00 0.552D+00 Coeff: -0.556D-01 0.504D+00 0.552D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=9.83D-05 DE=-1.83D-06 OVMax= 3.86D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.08D+00 7.24D-01 E= -1479.00755724434 Delta-E= -0.000001102009 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00755724434 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02-0.687D-02 0.172D+00 0.845D+00 Coeff: -0.970D-02-0.687D-02 0.172D+00 0.845D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.62D-07 MaxDP=3.55D-05 DE=-1.10D-06 OVMax= 1.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.08D+00 8.70D-01 8.76D-01 E= -1479.00755732503 Delta-E= -0.000000080690 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00755732503 IErMin= 5 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 6.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.629D-01 0.289D-01 0.456D+00 0.576D+00 Coeff: 0.115D-02-0.629D-01 0.289D-01 0.456D+00 0.576D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.57D-05 DE=-8.07D-08 OVMax= 6.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 1.08D+00 8.65D-01 9.85D-01 7.95D-01 E= -1479.00755734810 Delta-E= -0.000000023071 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00755734810 IErMin= 6 ErrMin= 6.89D-07 ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-10 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.164D-01-0.933D-02 0.377D-01 0.148D+00 0.838D+00 Coeff: 0.122D-02-0.164D-01-0.933D-02 0.377D-01 0.148D+00 0.838D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=3.00D-06 DE=-2.31D-08 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 1.08D+00 8.72D-01 9.90D-01 8.49D-01 CP: 1.04D+00 E= -1479.00755734874 Delta-E= -0.000000000648 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00755734874 IErMin= 7 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.753D-03-0.557D-02-0.207D-01 0.911D-02 0.272D+00 Coeff-Com: 0.746D+00 Coeff: 0.334D-03-0.753D-03-0.557D-02-0.207D-01 0.911D-02 0.272D+00 Coeff: 0.746D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=7.44D-07 DE=-6.48D-10 OVMax= 3.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.08D+00 8.73D-01 9.92D-01 8.60D-01 CP: 1.10D+00 9.49D-01 E= -1479.00755734882 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00755734882 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 5.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04 0.222D-02-0.136D-02-0.156D-01-0.175D-01-0.223D-02 Coeff-Com: 0.359D+00 0.675D+00 Coeff: -0.273D-04 0.222D-02-0.136D-02-0.156D-01-0.175D-01-0.223D-02 Coeff: 0.359D+00 0.675D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=2.78D-07 DE=-7.32D-11 OVMax= 2.03D-06 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00755735 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0036 KE= 1.473737647640D+03 PE=-7.597799513628D+03 EE= 2.585950919829D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Mon Mar 5 23:28:07 2018, MaxMem= 3087007744 cpu: 11695.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 23:28:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51402309D+02 Leave Link 801 at Mon Mar 5 23:28:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 23:28:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 23:28:08 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 23:28:08 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 23:28:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44947 LenP2D= 97236. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Mon Mar 5 23:28:31 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 23:28:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 23:33:19 2018, MaxMem= 3087007744 cpu: 3457.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.00995811D-01-1.70210146D-01 1.63716297D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000058708 -0.000145847 -0.000136827 2 6 0.000133980 0.000332378 0.000220460 3 6 -0.000598371 0.000290214 -0.000298850 4 6 0.000478777 0.000081982 -0.000016555 5 6 -0.001248521 -0.000738297 -0.000616000 6 6 0.000530180 0.000485639 -0.000203910 7 6 -0.000151643 0.000380815 -0.000334215 8 8 -0.000004954 -0.000036197 -0.000093889 9 14 0.000073820 0.000042009 0.000022573 10 1 0.000001805 -0.000005089 0.000012673 11 6 -0.000003014 -0.000033470 -0.000089345 12 6 0.000077865 -0.000106037 0.000114426 13 6 0.000076666 -0.000020749 0.000048084 14 6 0.000040808 0.000025573 0.000020433 15 6 0.000132267 -0.000117834 0.000079708 16 6 0.000078326 -0.000001338 0.000048065 17 6 0.000170378 -0.000151814 0.000108098 18 6 0.000139840 -0.000101702 0.000082506 19 1 0.000002796 0.000003061 0.000001656 20 1 -0.000005431 0.000001409 -0.000002219 21 1 0.000000793 0.000000274 -0.000002330 22 1 -0.000005537 0.000002748 -0.000002941 23 1 -0.000005299 0.000001017 -0.000002794 24 1 -0.000005096 -0.000020210 0.000023101 25 1 -0.000017175 -0.000004605 0.000003431 26 6 0.000005111 -0.000051495 -0.000057349 27 6 -0.000037922 -0.000177716 0.000094357 28 1 0.000005424 -0.000045617 -0.000007542 29 1 -0.000162212 -0.000262427 0.000089403 30 1 -0.000128981 -0.000168782 -0.000117593 31 1 0.000000345 0.000005683 -0.000002815 32 1 -0.000000032 -0.000005758 0.000010460 33 1 0.000004215 0.000008411 -0.000021289 34 1 0.000002957 0.000001430 -0.000002572 35 1 -0.000001752 -0.000003377 -0.000003445 36 1 0.000662844 0.000869691 0.000650017 37 1 -0.000350340 -0.000515673 0.000297594 38 1 -0.000019873 0.000000089 -0.000000402 39 8 0.000058230 0.000083414 0.000084497 40 1 0.000021726 -0.000025605 0.000002699 41 8 -0.000011790 0.000115691 -0.000010841 42 1 0.000000079 0.000008110 0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248521 RMS 0.000233471 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 23:33:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 300 Point Number: 295 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451168 -0.312401 -1.286201 2 6 1.528049 -0.374762 0.545448 3 6 2.412785 0.420691 1.272337 4 6 0.700990 -1.257407 1.241436 5 6 2.475462 0.330626 2.656627 6 6 0.778805 -1.363200 2.621702 7 6 1.667363 -0.569846 3.334254 8 8 -0.330549 -0.533461 -1.254050 9 14 -1.642842 0.387904 -1.308645 10 1 1.178310 0.940231 -1.856595 11 6 1.518404 -1.966257 -2.115391 12 6 3.308715 -0.120290 -1.614269 13 6 -2.283164 0.935195 0.349092 14 6 -3.457651 0.416433 0.898385 15 6 -1.572372 1.883662 1.091075 16 6 -3.909048 0.831772 2.144731 17 6 -2.016931 2.301427 2.337156 18 6 -3.189019 1.774853 2.864805 19 1 -4.026151 -0.316282 0.337991 20 1 -0.656082 2.304574 0.688737 21 1 -4.823816 0.421142 2.554040 22 1 -1.451380 3.035759 2.897119 23 1 -3.539740 2.100156 3.836403 24 1 3.380354 0.254393 -2.643152 25 1 3.822259 0.602316 -0.983532 26 6 2.958538 -2.371136 -2.423355 27 6 3.887884 -1.521600 -1.548318 28 1 1.721336 -0.645087 4.412778 29 1 3.050548 1.135061 0.771027 30 1 -0.018919 -1.852340 0.697314 31 1 3.109990 -3.438970 -2.264562 32 1 3.182672 -2.164515 -3.472375 33 1 3.867378 -1.885587 -0.515658 34 1 1.028147 -2.646550 -1.417492 35 1 0.876205 -1.919245 -2.993057 36 1 3.160177 0.964344 3.201926 37 1 0.133097 -2.057633 3.141626 38 1 4.921080 -1.582040 -1.893527 39 8 -1.222169 1.713053 -2.194889 40 1 -1.874524 2.413099 -2.270282 41 8 -2.896055 -0.428297 -1.985777 42 1 -2.687655 -1.015876 -2.715329 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10410 NET REACTION COORDINATE UP TO THIS POINT = 32.75448 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. Point Number296 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 23:33:20 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451387 -0.313027 -1.286842 2 6 0 1.526888 -0.373355 0.544917 3 6 0 2.407122 0.425318 1.271498 4 6 0 0.703546 -1.259573 1.240403 5 6 0 2.469644 0.334690 2.655639 6 6 0 0.780237 -1.363843 2.620834 7 6 0 1.664762 -0.567047 3.333211 8 8 0 -0.330482 -0.533827 -1.254938 9 14 0 -1.642444 0.388071 -1.308489 10 1 0 1.179355 0.939071 -1.858576 11 6 0 1.518359 -1.966656 -2.116539 12 6 0 3.309629 -0.121990 -1.612458 13 6 0 -2.282180 0.934831 0.349644 14 6 0 -3.457084 0.416763 0.898676 15 6 0 -1.570543 1.882203 1.092158 16 6 0 -3.908031 0.831679 2.145319 17 6 0 -2.014614 2.299499 2.338569 18 6 0 -3.187104 1.773601 2.865974 19 1 0 -4.026302 -0.314989 0.337783 20 1 0 -0.653760 2.302385 0.690171 21 1 0 -4.823117 0.421597 2.554435 22 1 0 -1.448069 3.032581 2.899192 23 1 0 -3.537221 2.098309 3.837991 24 1 0 3.383926 0.253976 -2.640552 25 1 0 3.822674 0.598640 -0.979028 26 6 0 2.958450 -2.371827 -2.424157 27 6 0 3.887311 -1.523978 -1.547123 28 1 0 1.718087 -0.642195 4.411730 29 1 0 3.040714 1.142744 0.770297 30 1 0 -0.011349 -1.861970 0.695087 31 1 0 3.109167 -3.440031 -2.267032 32 1 0 3.183481 -2.163726 -3.472698 33 1 0 3.864774 -1.889093 -0.514892 34 1 0 1.027586 -2.647252 -1.419317 35 1 0 0.876454 -1.918985 -2.994431 36 1 0 3.148714 0.978307 3.203189 37 1 0 0.138615 -2.065036 3.140783 38 1 0 4.920958 -1.585301 -1.890671 39 8 0 -1.221417 1.713581 -2.194073 40 1 0 -1.872970 2.414512 -2.267916 41 8 0 -2.896194 -0.427190 -1.985759 42 1 0 -2.688279 -1.014013 -2.716048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834306 0.000000 3 C 2.829079 1.393058 0.000000 4 C 2.800390 1.395341 2.396246 0.000000 5 C 4.123050 2.417698 1.388513 2.768334 0.000000 6 C 4.101779 2.418261 2.769216 1.386486 2.395897 7 C 4.631948 2.798412 2.405524 2.404864 1.385666 8 O 1.795781 2.591342 3.846728 2.796900 4.887499 9 Si 3.172349 3.749606 4.801740 3.836046 5.711955 10 H 1.403078 2.760438 3.401282 3.829373 4.733736 11 C 1.851316 3.101939 4.241489 3.526038 5.382826 12 C 1.896202 2.809914 3.071037 4.027975 4.373875 13 C 4.263187 4.032181 4.806139 3.810960 5.315789 14 C 5.422377 5.058597 5.876051 4.498635 6.182213 15 C 4.428401 3.870542 4.239869 3.881264 4.600258 16 C 6.466332 5.792386 6.388259 5.143817 6.417333 17 C 5.655268 4.785768 4.919649 4.611004 4.906076 18 C 6.566239 5.676130 5.971230 5.194207 5.840677 19 H 5.713536 5.557359 6.542846 4.906977 6.927616 20 H 3.896229 3.454838 3.637350 3.851308 4.182169 21 H 7.393544 6.707658 7.343180 5.924273 7.293981 22 H 6.092850 5.098371 4.930488 5.079726 4.763026 23 H 7.547494 6.526765 6.687376 6.000578 6.371086 24 H 2.426670 3.740233 4.035795 4.953492 5.375134 25 H 2.559079 2.921954 2.664338 4.255325 3.887308 26 C 2.793453 3.854692 4.667531 4.444176 5.776546 27 C 2.732741 3.357404 3.733006 4.239879 4.809119 28 H 5.714298 3.880860 3.387538 3.386409 2.145460 29 H 2.979437 2.154303 1.080436 3.384447 2.129222 30 H 2.909787 2.145855 3.378304 1.082278 3.850248 31 H 3.672488 4.451423 5.287248 4.779489 6.236201 32 H 3.347119 4.700102 5.460154 5.401935 6.656438 33 H 2.984012 2.981001 3.266870 3.670248 4.116293 34 H 2.376082 3.046001 4.310950 3.017410 5.251359 35 H 2.413609 3.916505 5.102632 4.289352 6.288131 36 H 4.970799 3.394661 2.141772 3.852205 1.084062 37 H 4.939309 3.395233 3.852560 2.139944 3.380496 38 H 3.744491 4.349783 4.512347 5.262727 5.510375 39 O 3.474779 4.405740 5.180357 4.933635 6.248598 40 H 4.410592 5.219508 5.899451 5.696107 6.886606 41 O 4.404882 5.096162 6.281851 4.905008 7.135492 42 H 4.435183 5.367678 6.628372 5.217114 7.568236 6 7 8 9 10 6 C 0.000000 7 C 1.387353 0.000000 8 O 4.116338 5.003320 0.000000 9 Si 4.937425 5.778861 1.604371 0.000000 10 H 5.052506 5.427584 2.193949 2.927241 0.000000 11 C 4.832278 5.628509 2.492704 4.023476 2.936787 12 C 5.085350 5.230995 3.680739 4.987543 2.392591 13 C 4.452034 5.170654 2.922459 1.859466 4.105908 14 C 4.908286 5.755705 3.913734 2.857502 5.419576 15 C 4.289502 4.635552 3.589402 2.828552 4.142254 16 C 5.198682 5.867158 5.121056 4.154331 6.474890 17 C 4.616378 4.769089 4.876200 4.134380 5.446855 18 C 5.063936 5.407176 5.519640 4.661739 6.487201 19 H 5.423582 6.436174 4.030352 2.981156 5.787532 20 H 4.384636 4.538154 3.454280 2.938832 3.422724 21 H 5.881308 6.608818 5.967238 5.003998 7.468073 22 H 4.936738 4.778642 5.587939 4.973509 5.824303 23 H 5.666429 5.866818 6.568809 5.744681 7.486040 24 H 6.089229 6.270203 4.041953 5.201611 2.437411 25 H 5.105562 4.960929 4.313620 5.479087 2.806535 26 C 5.586821 6.170748 3.944919 5.479961 3.800934 27 C 5.201097 5.447302 4.342298 5.855857 3.673777 28 H 2.146543 1.082448 6.026567 6.713831 6.489020 29 H 3.849314 3.374190 4.275211 5.179077 3.227555 30 H 2.140851 3.383175 2.380842 3.425999 3.973008 31 H 5.798768 6.457791 4.615360 6.176648 4.802868 32 H 6.598980 7.153761 4.463516 5.872395 4.031037 33 H 4.429790 4.625555 4.470413 6.012048 4.124981 34 H 4.246309 5.226831 2.517525 4.044073 3.616309 35 H 5.643460 6.518298 2.530058 3.809167 3.090371 36 H 3.381491 2.146425 5.853738 6.607481 5.431518 37 H 1.083374 2.147120 4.678356 5.383858 5.924642 38 H 6.127666 6.239278 5.393272 6.878327 4.513655 39 O 6.054791 6.639440 2.593565 1.648787 2.544824 40 H 6.724236 7.264837 3.478231 2.253908 3.414846 41 O 5.967760 7.008089 2.669897 1.641717 4.300342 42 H 6.374582 7.466075 2.815072 2.245181 4.416830 11 12 13 14 15 11 C 0.000000 12 C 2.620217 0.000000 13 C 5.380036 6.019555 0.000000 14 C 6.287069 7.237710 1.396506 0.000000 15 C 5.886490 5.928559 1.398309 2.396661 0.000000 16 C 7.445793 8.192984 2.424558 1.389111 2.770668 17 C 7.108443 7.058455 2.426877 2.774654 1.387399 18 C 7.807454 8.115243 2.802559 2.405028 2.402392 19 H 6.284503 7.593193 2.145729 1.083546 3.380457 20 H 5.551615 5.185378 2.153582 3.384918 1.085651 21 H 8.230193 9.154236 3.403068 2.146534 3.853682 22 H 7.677866 7.276126 3.405362 3.857552 2.145633 23 H 8.805638 9.028648 3.885534 3.387269 3.384395 24 H 2.947225 1.097200 6.442794 7.704028 6.413346 25 H 3.631053 1.088007 6.256807 7.520221 5.918119 26 C 1.527302 2.417425 6.789121 7.744451 7.139538 27 C 2.476314 1.517747 6.906959 7.980510 6.953851 28 H 6.664261 6.252556 5.915209 6.343921 5.311048 29 H 4.507743 2.710976 5.343536 6.539488 4.681247 30 H 3.202531 4.402407 3.619130 4.136081 4.075240 31 H 2.173511 3.387927 7.419774 8.246952 7.842832 32 H 2.156534 2.764976 7.354238 8.358525 7.733576 33 H 2.841997 2.153018 6.819605 7.805431 6.807933 34 H 1.090957 3.409101 5.187975 5.905382 5.794285 35 H 1.088582 3.325564 5.413323 6.276269 6.094016 36 H 6.295266 4.942369 6.135081 7.018737 5.248320 37 H 5.436249 6.035235 4.759192 4.910745 4.764323 38 H 3.431345 2.194325 7.953319 9.054298 7.941060 39 O 4.588740 4.923208 2.863943 4.030514 3.309024 40 H 5.542442 5.807133 3.034555 4.065430 3.415393 41 O 4.677108 6.224527 2.772404 3.057256 4.069917 42 H 4.354624 6.163483 3.655322 3.962879 4.913231 16 17 18 19 20 16 C 0.000000 17 C 2.403512 0.000000 18 C 1.387910 1.389049 0.000000 19 H 2.143834 3.858184 3.384998 0.000000 20 H 3.856257 2.137557 3.381060 4.283558 0.000000 21 H 1.083017 3.385381 2.145113 2.467999 4.939270 22 H 3.385810 1.082904 2.147179 4.941086 2.458433 23 H 2.146390 2.146410 1.082975 4.279564 4.273731 24 H 8.741335 7.623650 8.706866 8.006602 5.620729 25 H 8.341442 6.926276 8.080938 8.010939 5.072221 26 C 8.848227 8.320830 9.107024 7.787532 6.677974 27 C 8.941510 8.034320 8.966426 8.224342 6.345696 28 H 6.241965 5.185038 5.682107 7.049973 5.305300 29 H 7.090310 5.417924 6.601178 7.228746 3.873024 30 H 4.954095 4.902237 5.292972 4.317484 4.213616 31 H 9.325097 8.966990 9.652603 8.213762 7.475293 32 H 9.530169 8.983952 9.811507 8.361733 7.211105 33 H 8.654237 7.762329 8.635657 8.091597 6.279953 34 H 7.012125 6.917155 7.461318 5.836834 5.636999 35 H 7.541517 7.388827 8.030693 6.141129 5.808425 36 H 7.137103 5.399358 6.394435 7.833519 4.746288 37 H 5.075160 4.932455 5.086360 5.316578 5.070278 38 H 10.004102 9.004460 9.982413 9.307694 7.269960 39 O 5.179380 4.638675 5.428776 4.288680 2.997964 40 H 5.111113 4.610097 5.338027 4.344730 3.201456 41 O 4.435580 5.187661 5.335487 2.586229 4.431669 42 H 5.341092 6.081311 6.259280 3.406585 5.171082 21 22 23 24 25 21 H 0.000000 22 H 4.281010 0.000000 23 H 2.472329 2.473614 0.000000 24 H 9.714501 7.858599 9.657917 0.000000 25 H 9.341649 6.981790 8.923045 1.752700 0.000000 26 C 9.651030 8.772860 10.069278 2.668838 3.414521 27 C 9.822403 8.306517 9.861242 2.147116 2.198276 28 H 6.882481 5.080975 5.954646 7.301563 5.918550 29 H 8.095865 5.315341 7.320729 3.541411 1.991895 30 H 5.641362 5.556877 6.163882 5.208800 4.853555 31 H 10.053848 9.452671 10.588626 3.722996 4.298711 32 H 10.349679 9.436835 10.806432 2.564747 3.775927 33 H 9.499448 8.006569 9.467656 3.056532 2.531010 34 H 7.709686 7.552410 8.425978 3.932032 4.306064 35 H 8.291764 8.040908 9.071999 3.336825 4.368123 36 H 8.017536 5.044093 6.808752 5.893156 4.253153 37 H 5.580854 5.344309 5.597438 7.023795 6.135170 38 H 10.896495 9.210436 10.859436 2.511520 2.609008 39 O 6.098344 5.266164 6.472771 4.851698 5.306815 40 H 5.994176 5.221260 6.336546 5.695764 6.115471 41 O 5.004681 6.158720 6.380057 6.350799 6.870883 42 H 5.864853 7.031641 7.304977 6.203642 6.928954 26 27 28 29 30 26 C 0.000000 27 C 1.533238 0.000000 28 H 7.159572 6.402421 0.000000 29 H 4.750106 3.632983 4.265605 0.000000 30 H 4.336973 4.510132 4.276942 4.283579 0.000000 31 H 1.090167 2.189757 7.373524 5.498353 4.582799 32 H 1.092422 2.147672 8.162515 5.381090 5.260079 33 H 2.167890 1.095133 5.516759 3.394528 4.060679 34 H 2.194037 3.075079 6.204688 4.817796 2.483295 35 H 2.205671 3.363925 7.562391 5.313321 3.795258 36 H 6.551841 5.419633 2.476548 2.440834 4.933938 37 H 6.246130 6.026768 2.476796 4.932670 2.458689 38 H 2.180521 1.090969 7.132187 4.249506 5.575871 39 O 5.849340 6.082716 7.604407 5.222940 4.753533 40 H 6.802651 7.015132 8.176602 5.915438 5.525696 41 O 6.184712 6.885586 7.890861 6.731078 4.191403 42 H 5.815016 6.698122 8.388059 7.044683 4.418238 31 32 33 34 35 31 H 0.000000 32 H 1.757302 0.000000 33 H 2.458932 3.047655 0.000000 34 H 2.383297 3.016299 3.072853 0.000000 35 H 2.797803 2.368758 3.883177 1.741895 0.000000 36 H 7.031828 7.378418 4.749616 6.245913 7.208880 37 H 6.321334 7.281421 5.222948 4.682281 6.181147 38 H 2.619973 2.419962 1.760847 4.063036 4.205668 39 O 6.731939 6.005957 6.455095 4.967406 4.270500 40 H 7.687481 6.926721 7.383482 5.895319 5.183276 41 O 6.724633 6.495306 7.071867 4.543740 4.180400 42 H 6.300600 6.030915 6.968024 4.261060 3.688332 36 37 38 39 40 36 H 0.000000 37 H 4.280950 0.000000 38 H 5.971628 6.958195 0.000000 39 O 6.983488 6.677449 6.978786 0.000000 40 H 7.563926 7.305261 7.892926 0.959832 0.000000 41 O 8.089593 6.178513 7.903046 2.726019 3.033459 42 H 8.548520 6.587750 7.675162 3.140687 3.552511 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3843480 0.2170360 0.1618529 Leave Link 202 at Mon Mar 5 23:33:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.3289953139 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0032993419 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.3256959720 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3490 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20528 GePol: Number of points with low weight = 214 GePol: Fraction of low-weight points (<1% of avg) = 6.13% GePol: Cavity surface area = 391.239 Ang**2 GePol: Cavity volume = 491.464 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152555339 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.3104404381 Hartrees. Leave Link 301 at Mon Mar 5 23:33:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44946 LenP2D= 97252. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.86D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 23:33:23 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 23:33:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000040 0.000037 Rot= 1.000000 0.000004 0.000001 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46631480435 Leave Link 401 at Mon Mar 5 23:33:32 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 6.95D-15 for 3454 3010. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-12 for 1727 1168. E= -1479.00752560233 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00752560233 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 3.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=3.09D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 1.00D+00 E= -1479.00758072560 Delta-E= -0.000055123263 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00758072560 IErMin= 2 ErrMin= 7.17D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 3.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.106D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=2.58D-04 DE=-5.51D-05 OVMax= 6.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-06 CP: 1.00D+00 1.08D+00 E= -1479.00758386125 Delta-E= -0.000003135652 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00758386125 IErMin= 3 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.450D+00 0.607D+00 Coeff: -0.578D-01 0.450D+00 0.607D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=8.47D-05 DE=-3.14D-06 OVMax= 3.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.08D+00 8.26D-01 E= -1479.00758475468 Delta-E= -0.000000893426 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00758475468 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02-0.456D-01 0.206D+00 0.847D+00 Coeff: -0.679D-02-0.456D-01 0.206D+00 0.847D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=3.60D-05 DE=-8.93D-07 OVMax= 1.20D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.08D+00 9.70D-01 9.11D-01 E= -1479.00758486729 Delta-E= -0.000000112618 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00758486729 IErMin= 5 ErrMin= 3.27D-06 ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.645D-01 0.487D-01 0.424D+00 0.590D+00 Coeff: 0.171D-02-0.645D-01 0.487D-01 0.424D+00 0.590D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=1.11D-05 DE=-1.13D-07 OVMax= 3.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.08D+00 9.75D-01 1.00D+00 8.07D-01 E= -1479.00758488390 Delta-E= -0.000000016610 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00758488390 IErMin= 6 ErrMin= 7.60D-07 ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-10 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.198D-01-0.724D-02 0.605D-01 0.221D+00 0.744D+00 Coeff: 0.144D-02-0.198D-01-0.724D-02 0.605D-01 0.221D+00 0.744D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=3.13D-06 DE=-1.66D-08 OVMax= 1.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.43D-08 CP: 1.00D+00 1.08D+00 9.87D-01 1.00D+00 8.53D-01 CP: 9.58D-01 E= -1479.00758488497 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00758488497 IErMin= 7 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 9.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.798D-03-0.532D-02-0.118D-01 0.208D-01 0.201D+00 Coeff-Com: 0.796D+00 Coeff: 0.263D-03-0.798D-03-0.532D-02-0.118D-01 0.208D-01 0.201D+00 Coeff: 0.796D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=7.92D-07 DE=-1.06D-09 OVMax= 4.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.08D+00 9.87D-01 1.01D+00 8.62D-01 CP: 1.02D+00 9.69D-01 E= -1479.00758488509 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00758488509 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-04 0.212D-02-0.200D-02-0.141D-01-0.166D-01 0.125D-01 Coeff-Com: 0.412D+00 0.606D+00 Coeff: -0.427D-04 0.212D-02-0.200D-02-0.141D-01-0.166D-01 0.125D-01 Coeff: 0.412D+00 0.606D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=2.92D-07 DE=-1.21D-10 OVMax= 1.73D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00758489 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0036 KE= 1.473737288840D+03 PE=-7.598214849975D+03 EE= 2.586159535812D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Mon Mar 5 23:49:59 2018, MaxMem= 3087007744 cpu: 11778.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Mar 5 23:49:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51562679D+02 Leave Link 801 at Mon Mar 5 23:49:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Mon Mar 5 23:49:59 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Mar 5 23:50:00 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Mon Mar 5 23:50:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Mon Mar 5 23:50:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44946 LenP2D= 97252. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Mon Mar 5 23:50:22 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Mar 5 23:50:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Mar 5 23:55:11 2018, MaxMem= 3087007744 cpu: 3459.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.01596753D-01-1.71185103D-01 1.63375921D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036953 -0.000154911 -0.000171956 2 6 -0.000309776 -0.000248474 -0.000365519 3 6 -0.000308887 0.000528900 0.000074361 4 6 -0.000193494 -0.000762519 -0.000382549 5 6 0.000367015 0.001890594 0.000504960 6 6 -0.000451654 -0.001097403 -0.000085680 7 6 -0.000242283 0.000063165 0.000350338 8 8 0.000011583 -0.000025460 -0.000099033 9 14 0.000084634 0.000038249 0.000022196 10 1 -0.000005573 0.000014556 0.000004266 11 6 -0.000010017 -0.000022435 -0.000103859 12 6 0.000098534 -0.000150941 0.000208983 13 6 0.000067329 -0.000023575 0.000034267 14 6 0.000031011 0.000039221 0.000012686 15 6 0.000157402 -0.000120858 0.000092860 16 6 0.000071004 -0.000001062 0.000040589 17 6 0.000201335 -0.000163849 0.000125260 18 6 0.000158044 -0.000103846 0.000102224 19 1 0.000001867 -0.000010233 0.000003165 20 1 -0.000016380 0.000008913 -0.000008600 21 1 -0.000005323 -0.000006346 -0.000000905 22 1 -0.000023603 0.000013233 -0.000014715 23 1 -0.000016007 0.000007886 -0.000010184 24 1 -0.000009759 0.000021551 -0.000019905 25 1 -0.000016082 0.000015780 -0.000029394 26 6 -0.000018294 -0.000055309 -0.000086917 27 6 -0.000068022 -0.000232799 0.000127697 28 1 0.000043899 0.000046317 0.000024946 29 1 0.000101526 -0.000010301 0.000002844 30 1 0.000378151 0.000522855 0.000374546 31 1 0.000008539 0.000019905 0.000015144 32 1 -0.000006868 0.000001017 0.000005164 33 1 0.000011054 0.000023104 -0.000007364 34 1 0.000003689 -0.000000716 0.000012698 35 1 0.000005090 0.000007350 0.000019359 36 1 -0.000538924 -0.000762932 -0.000542768 37 1 0.000323632 0.000489737 -0.000298424 38 1 0.000008985 0.000021769 -0.000015712 39 8 0.000076963 0.000074276 0.000086925 40 1 0.000006185 -0.000016663 0.000000361 41 8 -0.000014247 0.000119896 -0.000008700 42 1 0.000000768 0.000002358 0.000006344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890594 RMS 0.000276851 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Mar 5 23:55:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 300 Point Number: 296 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451387 -0.313027 -1.286842 2 6 1.526888 -0.373355 0.544917 3 6 2.407122 0.425318 1.271498 4 6 0.703546 -1.259573 1.240403 5 6 2.469644 0.334690 2.655639 6 6 0.780237 -1.363843 2.620834 7 6 1.664762 -0.567047 3.333211 8 8 -0.330482 -0.533827 -1.254938 9 14 -1.642444 0.388071 -1.308489 10 1 1.179355 0.939071 -1.858576 11 6 1.518359 -1.966656 -2.116539 12 6 3.309629 -0.121990 -1.612458 13 6 -2.282180 0.934831 0.349644 14 6 -3.457084 0.416763 0.898676 15 6 -1.570543 1.882203 1.092158 16 6 -3.908031 0.831679 2.145319 17 6 -2.014614 2.299499 2.338569 18 6 -3.187104 1.773601 2.865974 19 1 -4.026302 -0.314989 0.337783 20 1 -0.653760 2.302385 0.690171 21 1 -4.823117 0.421597 2.554435 22 1 -1.448069 3.032581 2.899192 23 1 -3.537221 2.098309 3.837991 24 1 3.383926 0.253976 -2.640552 25 1 3.822674 0.598640 -0.979028 26 6 2.958450 -2.371827 -2.424157 27 6 3.887311 -1.523978 -1.547123 28 1 1.718087 -0.642195 4.411730 29 1 3.040714 1.142744 0.770297 30 1 -0.011349 -1.861970 0.695087 31 1 3.109167 -3.440031 -2.267032 32 1 3.183481 -2.163726 -3.472698 33 1 3.864774 -1.889093 -0.514892 34 1 1.027586 -2.647252 -1.419317 35 1 0.876454 -1.918985 -2.994431 36 1 3.148714 0.978307 3.203189 37 1 0.138615 -2.065036 3.140783 38 1 4.920958 -1.585301 -1.890671 39 8 -1.221417 1.713581 -2.194073 40 1 -1.872970 2.414512 -2.267916 41 8 -2.896194 -0.427190 -1.985759 42 1 -2.688279 -1.014013 -2.716048 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10764 NET REACTION COORDINATE UP TO THIS POINT = 32.86211 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. Point Number297 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Mon Mar 5 23:55:11 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451526 -0.313750 -1.287570 2 6 0 1.526089 -0.373940 0.543939 3 6 0 2.402721 0.429491 1.271153 4 6 0 0.705393 -1.262592 1.239348 5 6 0 2.463486 0.343053 2.655895 6 6 0 0.782228 -1.367713 2.619642 7 6 0 1.662439 -0.564657 3.332956 8 8 0 -0.330462 -0.534081 -1.255889 9 14 0 -1.642060 0.388377 -1.308424 10 1 0 1.180158 0.938369 -1.859561 11 6 0 1.518222 -1.967082 -2.117534 12 6 0 3.310210 -0.123477 -1.611095 13 6 0 -2.281218 0.934511 0.350165 14 6 0 -3.456502 0.417031 0.898959 15 6 0 -1.568809 1.880928 1.093190 16 6 0 -3.907076 0.831596 2.145856 17 6 0 -2.012471 2.297822 2.339890 18 6 0 -3.185352 1.772520 2.867047 19 1 0 -4.026242 -0.314089 0.337752 20 1 0 -0.652123 2.301100 0.691054 21 1 0 -4.822528 0.422011 2.554698 22 1 0 -1.445823 3.030722 2.900555 23 1 0 -3.535541 2.097279 3.839008 24 1 0 3.385985 0.253353 -2.638803 25 1 0 3.822625 0.596469 -0.976478 26 6 0 2.958279 -2.372507 -2.424768 27 6 0 3.886930 -1.525918 -1.546276 28 1 0 1.715448 -0.638349 4.411637 29 1 0 3.035574 1.146344 0.769561 30 1 0 -0.009599 -1.861522 0.695322 31 1 0 3.108591 -3.440844 -2.268436 32 1 0 3.184004 -2.163448 -3.472958 33 1 0 3.863585 -1.891624 -0.514345 34 1 0 1.027259 -2.647618 -1.420363 35 1 0 0.876419 -1.919117 -2.995432 36 1 0 3.140471 0.986179 3.202431 37 1 0 0.142046 -2.068429 3.139171 38 1 0 4.920753 -1.587300 -1.889238 39 8 0 -1.220653 1.714262 -2.193276 40 1 0 -1.872180 2.415152 -2.266987 41 8 0 -2.896349 -0.425950 -1.985854 42 1 0 -2.688656 -1.012946 -2.716036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834015 0.000000 3 C 2.829177 1.393852 0.000000 4 C 2.800417 1.395291 2.396889 0.000000 5 C 4.123879 2.419328 1.388768 2.770486 0.000000 6 C 4.101842 2.418565 2.770264 1.386422 2.398888 7 C 4.632138 2.798853 2.405698 2.405461 1.387092 8 O 1.795837 2.590715 3.845087 2.798201 4.886467 9 Si 3.172333 3.748273 4.797517 3.837627 5.707311 10 H 1.403073 2.760187 3.399262 3.830518 4.731879 11 C 1.851160 3.101871 4.243712 3.525004 5.386638 12 C 1.896201 2.808913 3.071915 4.025877 4.375134 13 C 4.263063 4.030531 4.800265 3.812840 5.308336 14 C 5.422517 5.057458 5.871046 4.500930 6.175642 15 C 4.427985 3.868397 4.232185 3.882663 4.589827 16 C 6.466441 5.791264 6.382816 5.146091 6.409593 17 C 5.654914 4.783844 4.911902 4.612432 4.894403 18 C 6.566125 5.674663 5.964660 5.196076 5.830724 19 H 5.713809 5.556481 6.538786 4.909268 6.922586 20 H 3.895861 3.452838 3.629258 3.852711 4.171519 21 H 7.393789 6.706834 7.338376 5.926714 7.287145 22 H 6.092661 5.096824 4.922666 5.081327 4.750381 23 H 7.547563 6.525680 6.681194 6.002707 6.361241 24 H 2.426843 3.739326 4.035540 4.952143 5.375210 25 H 2.558786 2.920178 2.663804 4.252426 3.886594 26 C 2.793206 3.854693 4.671152 4.442202 5.782061 27 C 2.732668 3.357026 3.736897 4.236888 4.814300 28 H 5.714542 3.881347 3.387517 3.387227 2.146006 29 H 2.978737 2.154232 1.079804 3.384290 2.128572 30 H 2.909011 2.143398 3.376331 1.079767 3.849695 31 H 3.672421 4.451928 5.292110 4.777519 6.243642 32 H 3.346458 4.699626 5.462629 5.400081 6.660670 33 H 2.984224 2.981144 3.272567 3.666783 4.123649 34 H 2.375832 3.045805 4.313322 3.015951 5.255734 35 H 2.413450 3.916221 5.103851 4.288780 6.290762 36 H 4.970157 3.394662 2.141031 3.852307 1.081953 37 H 4.938591 3.394421 3.852240 2.139173 3.381994 38 H 3.744258 4.349292 4.516193 5.259539 5.515674 39 O 3.474719 4.404262 5.175108 4.935000 6.242400 40 H 4.410576 5.218100 5.893730 5.697725 6.879416 41 O 4.405021 5.095147 6.278536 4.906572 7.131973 42 H 4.435143 5.366548 6.625739 5.217946 7.565775 6 7 8 9 10 6 C 0.000000 7 C 1.388700 0.000000 8 O 4.117373 5.003008 0.000000 9 Si 4.938697 5.776712 1.604363 0.000000 10 H 5.053673 5.427146 2.194197 2.927654 0.000000 11 C 4.831332 5.629870 2.492700 4.023708 2.936406 12 C 5.083105 5.230051 3.680932 4.987844 2.392984 13 C 4.453701 5.166912 2.922605 1.859490 4.106583 14 C 4.910488 5.752531 3.914091 2.857545 5.420317 15 C 4.290815 4.630162 3.589421 2.828573 4.142943 16 C 5.201058 5.863295 5.121437 4.154370 6.475702 17 C 4.617873 4.762870 4.876316 4.134414 5.447603 18 C 5.065961 5.401902 5.519910 4.661776 6.488012 19 H 5.425729 6.433905 4.030742 2.981221 5.788215 20 H 4.386001 4.533146 3.454317 2.938775 3.423438 21 H 5.883929 6.605603 5.967691 5.004020 7.468905 22 H 4.938557 4.772317 5.588190 4.973530 5.825154 23 H 5.668875 5.861825 6.569213 5.744708 7.486960 24 H 6.087582 6.269104 4.042831 5.202825 2.437650 25 H 5.102362 4.958411 4.313275 5.478711 2.807019 26 C 5.584880 6.172432 3.944858 5.480130 3.800404 27 C 5.197988 5.447870 4.342172 5.855838 3.673891 28 H 2.148050 1.082494 6.026398 6.711642 6.488489 29 H 3.849786 3.374021 4.272760 5.174244 3.224609 30 H 2.138655 3.381521 2.381654 3.426656 3.972698 31 H 5.796822 6.460603 4.615366 6.176831 4.802450 32 H 6.597082 7.154841 4.463373 5.872641 4.029853 33 H 4.426186 4.626836 4.470216 6.011746 4.125438 34 H 4.244978 5.228405 2.517438 4.044139 3.616016 35 H 5.642869 6.519270 2.529999 3.809628 3.089933 36 H 3.382567 2.146325 5.851084 6.601348 5.428524 37 H 1.082011 2.147203 4.679107 5.385168 5.925017 38 H 6.124183 6.239689 5.393112 6.878311 4.513528 39 O 6.055929 6.636636 2.593489 1.648793 2.545048 40 H 6.725703 7.261691 3.478102 2.253800 3.415209 41 O 5.969040 7.006535 2.669892 1.641731 4.300608 42 H 6.375136 7.464804 2.814680 2.245092 4.416888 11 12 13 14 15 11 C 0.000000 12 C 2.620416 0.000000 13 C 5.380011 6.019132 0.000000 14 C 6.287377 7.237466 1.396514 0.000000 15 C 5.886058 5.927531 1.398326 2.396685 0.000000 16 C 7.446003 8.192440 2.424564 1.389112 2.770685 17 C 7.108011 7.057188 2.426901 2.774686 1.387407 18 C 7.807322 8.114240 2.802572 2.405045 2.402401 19 H 6.285054 7.593278 2.145755 1.083557 3.380497 20 H 5.551211 5.184453 2.153537 3.384890 1.085621 21 H 8.230591 9.153841 3.403069 2.146514 3.853716 22 H 7.677553 7.274875 3.405359 3.857537 2.145628 23 H 8.805677 9.027718 3.885535 3.387236 3.384429 24 H 2.947981 1.097236 6.443221 7.704686 6.413015 25 H 3.630988 1.087947 6.255489 7.518986 5.916157 26 C 1.527261 2.417448 6.788884 7.744553 7.138785 27 C 2.476235 1.517778 6.906247 7.979989 6.952587 28 H 6.665921 6.251533 5.911242 6.340489 5.305204 29 H 4.509002 2.712084 5.337513 6.534194 4.673831 30 H 3.202739 4.400170 3.619003 4.136956 4.073740 31 H 2.173480 3.387871 7.419625 8.247183 7.842184 32 H 2.156516 2.764768 7.354065 8.358759 7.732781 33 H 2.841942 2.153004 6.818579 7.804549 6.806410 34 H 1.090972 3.408743 5.187720 5.905544 5.793552 35 H 1.088539 3.326267 5.413583 6.276789 6.093957 36 H 6.297259 4.942690 6.126402 7.010704 5.237060 37 H 5.434802 6.032009 4.761135 4.913818 4.765552 38 H 3.431264 2.194081 7.952537 9.053717 7.939641 39 O 4.589060 4.923915 2.863897 4.030353 3.309055 40 H 5.542665 5.807925 3.034649 4.065191 3.415877 41 O 4.677699 6.225216 2.772405 3.057211 4.069958 42 H 4.355043 6.164287 3.655159 3.962653 4.913122 16 17 18 19 20 16 C 0.000000 17 C 2.403538 0.000000 18 C 1.387926 1.389060 0.000000 19 H 2.143837 3.858226 3.385021 0.000000 20 H 3.856243 2.137573 3.381063 4.283540 0.000000 21 H 1.083034 3.385444 2.145176 2.467947 4.939273 22 H 3.385778 1.082856 2.147127 4.941081 2.458496 23 H 2.146335 2.146466 1.082963 4.279519 4.273787 24 H 8.741629 7.623029 8.706591 8.007683 5.620279 25 H 8.339816 6.923961 8.078831 8.010058 5.070483 26 C 8.848163 8.319994 9.106523 7.787948 6.677271 27 C 8.940707 8.032821 8.965171 8.224135 6.344661 28 H 6.237570 5.177897 5.675905 7.047602 5.299858 29 H 7.084748 5.410600 6.594806 7.224166 3.865066 30 H 4.954519 4.900637 5.292264 4.319239 4.211921 31 H 9.325197 8.966283 9.652257 8.214296 7.474722 32 H 9.530203 8.983066 9.811024 8.362373 7.210205 33 H 8.653079 7.760551 8.634076 8.090986 6.278817 34 H 7.012169 6.916418 7.460938 5.837311 5.636330 35 H 7.541955 7.388770 8.030867 6.141850 5.808343 36 H 7.127985 5.386761 6.383326 7.826804 4.734955 37 H 5.078604 4.934060 5.089059 5.319801 5.071171 38 H 10.003180 9.002738 9.980961 9.307485 7.268735 39 O 5.179193 4.638654 5.428655 4.288548 2.997826 40 H 5.110933 4.610505 5.338136 4.344353 3.201804 41 O 4.435541 5.187701 5.335489 2.586178 4.431613 42 H 5.340869 6.081184 6.259101 3.406341 5.170941 21 22 23 24 25 21 H 0.000000 22 H 4.281019 0.000000 23 H 2.472309 2.473647 0.000000 24 H 9.714967 7.857775 9.657620 0.000000 25 H 9.340145 6.979506 8.920983 1.752628 0.000000 26 C 9.651185 8.772118 10.068941 2.669061 3.414594 27 C 9.821765 8.305150 9.860118 2.147177 2.198484 28 H 6.878787 5.073370 5.948483 7.300311 5.915806 29 H 8.090806 5.308006 7.314734 3.540787 1.992603 30 H 5.642347 5.555163 6.163370 5.207599 4.850008 31 H 10.054199 9.452106 10.588492 3.723065 4.298708 32 H 10.349965 9.435908 10.806059 2.564672 3.775896 33 H 9.498446 8.005051 9.466261 3.056526 2.530978 34 H 7.709977 7.551821 8.425804 3.932406 4.305253 35 H 8.292335 8.040918 9.072287 3.338373 4.368578 36 H 8.009195 5.030445 6.797714 5.892141 4.252116 37 H 5.584881 5.345990 5.600674 7.021311 6.130816 38 H 10.895753 9.208775 10.858077 2.511048 2.609188 39 O 6.098088 5.266011 6.472546 4.853232 5.307043 40 H 5.993814 5.221512 6.336481 5.697361 6.115866 41 O 5.004579 6.158701 6.379990 6.352600 6.870865 42 H 5.864567 7.031499 7.304747 6.205703 6.929145 26 27 28 29 30 26 C 0.000000 27 C 1.533250 0.000000 28 H 7.161590 6.403112 0.000000 29 H 4.753107 3.637155 4.265276 0.000000 30 H 4.336401 4.507808 4.275856 4.280871 0.000000 31 H 1.090127 2.189581 7.376869 5.502459 4.582710 32 H 1.092409 2.147709 8.163909 5.382911 5.259735 33 H 2.168074 1.095064 5.518196 3.400481 4.057802 34 H 2.193936 3.074375 6.206689 4.819050 2.483776 35 H 2.205756 3.364199 7.563664 5.313584 3.796052 36 H 6.555863 5.423841 2.476280 2.440391 4.931323 37 H 6.243481 6.022615 2.477881 4.931767 2.457276 38 H 2.180515 1.090954 7.132708 4.253931 5.573466 39 O 5.849679 6.083156 7.601338 5.216934 4.753617 40 H 6.802933 7.015612 8.173063 5.909022 5.525796 41 O 6.185337 6.885931 7.889340 6.726971 4.193196 42 H 5.815592 6.698493 8.386905 7.041217 4.419817 31 32 33 34 35 31 H 0.000000 32 H 1.757356 0.000000 33 H 2.459051 3.047804 0.000000 34 H 2.383354 3.016473 3.071992 0.000000 35 H 2.797636 2.369109 3.883260 1.741926 0.000000 36 H 7.037750 7.381250 4.755951 6.248229 7.209728 37 H 6.318712 7.278927 5.218169 4.680642 6.180206 38 H 2.619799 2.420003 1.760838 4.062439 4.205996 39 O 6.732244 6.006265 6.455284 4.967545 4.271137 40 H 7.687702 6.926972 7.383703 5.895351 5.183755 41 O 6.725232 6.496235 7.071792 4.544259 4.181217 42 H 6.301039 6.031974 6.967882 4.261331 3.689033 36 37 38 39 40 36 H 0.000000 37 H 4.280793 0.000000 38 H 5.976395 6.953591 0.000000 39 O 6.975898 6.678375 6.979228 0.000000 40 H 7.555340 7.306583 7.893431 0.959775 0.000000 41 O 8.084282 6.180248 7.903490 2.726077 3.033121 42 H 8.544207 6.588654 7.675714 3.141016 3.552483 41 42 41 O 0.000000 42 H 0.959618 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3843847 0.2170906 0.1619091 Leave Link 202 at Mon Mar 5 23:55:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.4094006560 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033000296 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.4061006264 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20527 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 391.236 Ang**2 GePol: Cavity volume = 491.496 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152506636 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.3908499628 Hartrees. Leave Link 301 at Mon Mar 5 23:55:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44955 LenP2D= 97272. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.90D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Mon Mar 5 23:55:15 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 5 23:55:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000019 0.000014 0.000021 Rot= 1.000000 0.000014 -0.000004 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46625716464 Leave Link 401 at Mon Mar 5 23:55:24 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2005 1789. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-12 for 1726 1168. E= -1479.00757258756 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00757258756 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=2.44D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.87D-05 CP: 1.00D+00 E= -1479.00761423946 Delta-E= -0.000041651898 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00761423946 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 3.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.106D+01 Coeff: -0.600D-01 0.106D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=2.59D-04 DE=-4.17D-05 OVMax= 5.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 1.00D+00 1.09D+00 E= -1479.00761622547 Delta-E= -0.000001986014 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00761622547 IErMin= 3 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-01 0.486D+00 0.574D+00 Coeff: -0.599D-01 0.486D+00 0.574D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.09D-04 DE=-1.99D-06 OVMax= 2.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.29D-07 CP: 1.00D+00 1.10D+00 8.39D-01 E= -1479.00761706627 Delta-E= -0.000000840800 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00761706627 IErMin= 4 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-02-0.549D-01 0.144D+00 0.915D+00 Coeff: -0.384D-02-0.549D-01 0.144D+00 0.915D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=2.90D-05 DE=-8.41D-07 OVMax= 1.03D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.10D+00 9.55D-01 9.78D-01 E= -1479.00761712829 Delta-E= -0.000000062022 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00761712829 IErMin= 5 ErrMin= 4.46D-06 ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.652D-01 0.347D-01 0.487D+00 0.541D+00 Coeff: 0.226D-02-0.652D-01 0.347D-01 0.487D+00 0.541D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.05D-05 DE=-6.20D-08 OVMax= 3.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.10D+00 9.60D-01 1.04D+00 6.69D-01 E= -1479.00761714185 Delta-E= -0.000000013553 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00761714185 IErMin= 6 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.169D-01-0.695D-02 0.601D-01 0.190D+00 0.773D+00 Coeff: 0.131D-02-0.169D-01-0.695D-02 0.601D-01 0.190D+00 0.773D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=2.63D-06 DE=-1.36D-08 OVMax= 6.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.96D-08 CP: 1.00D+00 1.10D+00 9.64D-01 1.05D+00 7.39D-01 CP: 9.09D-01 E= -1479.00761714252 Delta-E= -0.000000000671 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00761714252 IErMin= 7 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 5.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03 0.294D-03-0.574D-02-0.242D-01 0.178D-01 0.271D+00 Coeff-Com: 0.741D+00 Coeff: 0.238D-03 0.294D-03-0.574D-02-0.242D-01 0.178D-01 0.271D+00 Coeff: 0.741D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=6.38D-07 DE=-6.71D-10 OVMax= 2.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.10D+00 9.64D-01 1.05D+00 7.38D-01 CP: 9.62D-01 8.80D-01 E= -1479.00761714270 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00761714270 IErMin= 8 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-04 0.219D-02-0.202D-02-0.191D-01-0.143D-01 0.385D-01 Coeff-Com: 0.371D+00 0.623D+00 Coeff: -0.309D-04 0.219D-02-0.202D-02-0.191D-01-0.143D-01 0.385D-01 Coeff: 0.371D+00 0.623D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.86D-09 MaxDP=2.39D-07 DE=-1.81D-10 OVMax= 8.68D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00761714 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0036 KE= 1.473737686437D+03 PE=-7.598374849918D+03 EE= 2.586238696375D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Tue Mar 6 00:11:43 2018, MaxMem= 3087007744 cpu: 11693.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 00:11:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51485820D+02 Leave Link 801 at Tue Mar 6 00:11:44 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 00:11:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 00:11:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 00:11:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 00:11:45 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44955 LenP2D= 97272. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 00:12:07 2018, MaxMem= 3087007744 cpu: 266.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 00:12:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 00:16:56 2018, MaxMem= 3087007744 cpu: 3465.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.01343078D-01-1.70389221D-01 1.62716831D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000052742 -0.000149061 -0.000118532 2 6 0.000103983 0.000223406 0.000241433 3 6 -0.000712633 0.000008959 0.000140893 4 6 0.000666816 0.000369348 0.000364375 5 6 -0.001126373 -0.000574992 -0.000209524 6 6 0.000733448 0.000729301 0.000154843 7 6 -0.000224030 0.000269339 -0.000515340 8 8 -0.000001288 -0.000041249 -0.000087147 9 14 0.000070026 0.000047981 0.000025497 10 1 -0.000003716 0.000002591 -0.000001331 11 6 -0.000000066 -0.000035860 -0.000079122 12 6 0.000035604 -0.000135997 0.000104802 13 6 0.000079732 -0.000028925 0.000044983 14 6 0.000048968 0.000015974 0.000022425 15 6 0.000116255 -0.000114507 0.000073498 16 6 0.000078171 -0.000010177 0.000044795 17 6 0.000147975 -0.000154303 0.000090557 18 6 0.000132187 -0.000099571 0.000069379 19 1 0.000001805 0.000003215 0.000000603 20 1 0.000012084 0.000001060 0.000000721 21 1 0.000005131 0.000003211 -0.000000425 22 1 0.000014248 0.000010921 0.000013079 23 1 0.000001365 0.000001314 0.000007328 24 1 -0.000003161 0.000002540 -0.000005727 25 1 0.000024904 0.000008735 0.000009947 26 6 -0.000000776 -0.000040875 -0.000047524 27 6 -0.000050250 -0.000144926 0.000066079 28 1 -0.000024565 -0.000038660 -0.000002820 29 1 0.000270439 0.000384125 -0.000246344 30 1 -0.000592603 -0.000704555 -0.000548125 31 1 -0.000000849 -0.000010007 -0.000000806 32 1 0.000000734 -0.000002101 -0.000000517 33 1 -0.000002094 -0.000009086 0.000018799 34 1 0.000000308 0.000002359 0.000000116 35 1 -0.000002753 -0.000003428 -0.000006656 36 1 0.000156094 0.000238517 0.000174766 37 1 -0.000101147 -0.000205900 0.000132400 38 1 0.000022186 -0.000002949 -0.000008402 39 8 0.000108643 0.000025951 0.000088475 40 1 -0.000030789 0.000034723 -0.000005240 41 8 -0.000009581 0.000137753 0.000010308 42 1 0.000002825 -0.000014194 -0.000016518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126373 RMS 0.000225540 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 00:16:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 300 Point Number: 297 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451526 -0.313750 -1.287570 2 6 1.526089 -0.373940 0.543939 3 6 2.402721 0.429491 1.271153 4 6 0.705393 -1.262592 1.239348 5 6 2.463486 0.343053 2.655895 6 6 0.782228 -1.367713 2.619642 7 6 1.662439 -0.564657 3.332956 8 8 -0.330462 -0.534081 -1.255889 9 14 -1.642060 0.388377 -1.308424 10 1 1.180158 0.938369 -1.859561 11 6 1.518222 -1.967082 -2.117534 12 6 3.310210 -0.123477 -1.611095 13 6 -2.281218 0.934511 0.350165 14 6 -3.456502 0.417031 0.898959 15 6 -1.568809 1.880928 1.093190 16 6 -3.907076 0.831596 2.145856 17 6 -2.012471 2.297822 2.339890 18 6 -3.185352 1.772520 2.867047 19 1 -4.026242 -0.314089 0.337752 20 1 -0.652123 2.301100 0.691054 21 1 -4.822528 0.422011 2.554698 22 1 -1.445823 3.030722 2.900555 23 1 -3.535541 2.097279 3.839008 24 1 3.385985 0.253353 -2.638803 25 1 3.822625 0.596469 -0.976478 26 6 2.958279 -2.372507 -2.424768 27 6 3.886930 -1.525918 -1.546276 28 1 1.715448 -0.638349 4.411637 29 1 3.035574 1.146344 0.769561 30 1 -0.009599 -1.861522 0.695322 31 1 3.108591 -3.440844 -2.268436 32 1 3.184004 -2.163448 -3.472958 33 1 3.863585 -1.891624 -0.514345 34 1 1.027259 -2.647618 -1.420363 35 1 0.876419 -1.919117 -2.995432 36 1 3.140471 0.986179 3.202431 37 1 0.142046 -2.068429 3.139171 38 1 4.920753 -1.587300 -1.889238 39 8 -1.220653 1.714262 -2.193276 40 1 -1.872180 2.415152 -2.266987 41 8 -2.896349 -0.425950 -1.985854 42 1 -2.688656 -1.012946 -2.716036 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 32.96753 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. Point Number298 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 00:16:57 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451744 -0.314323 -1.288100 2 6 0 1.525060 -0.372891 0.543579 3 6 0 2.397251 0.434239 1.270457 4 6 0 0.707844 -1.265048 1.238404 5 6 0 2.457513 0.345907 2.654768 6 6 0 0.783726 -1.367014 2.619099 7 6 0 1.659785 -0.561999 3.331883 8 8 0 -0.330393 -0.534413 -1.256741 9 14 0 -1.641657 0.388572 -1.308279 10 1 0 1.181223 0.937325 -1.861452 11 6 0 1.518190 -1.967457 -2.118585 12 6 0 3.311080 -0.125125 -1.609414 13 6 0 -2.280254 0.934174 0.350670 14 6 0 -3.455907 0.417332 0.899234 15 6 0 -1.567035 1.879519 1.094210 16 6 0 -3.906059 0.831484 2.146413 17 6 0 -2.010220 2.295938 2.341240 18 6 0 -3.183496 1.771301 2.868151 19 1 0 -4.026270 -0.312897 0.337575 20 1 0 -0.649501 2.298620 0.692714 21 1 0 -4.821682 0.422356 2.555220 22 1 0 -1.442128 3.027154 2.902888 23 1 0 -3.532742 2.095227 3.840766 24 1 0 3.389568 0.253191 -2.636319 25 1 0 3.823320 0.592634 -0.971994 26 6 0 2.958182 -2.373174 -2.425597 27 6 0 3.886429 -1.528196 -1.545295 28 1 0 1.711335 -0.633986 4.410781 29 1 0 3.024065 1.160176 0.768821 30 1 0 -0.001208 -1.875522 0.691729 31 1 0 3.107731 -3.441910 -2.270869 32 1 0 3.184682 -2.162784 -3.473368 33 1 0 3.861133 -1.895228 -0.513743 34 1 0 1.026808 -2.648310 -1.422029 35 1 0 0.876603 -1.918971 -2.996676 36 1 0 3.129200 0.995441 3.202196 37 1 0 0.147879 -2.073172 3.138532 38 1 0 4.920773 -1.590522 -1.886704 39 8 0 -1.219921 1.714784 -2.192535 40 1 0 -1.870807 2.416506 -2.264981 41 8 0 -2.896447 -0.424827 -1.985856 42 1 0 -2.689257 -1.011350 -2.716580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.834081 0.000000 3 C 2.828523 1.393029 0.000000 4 C 2.800088 1.395195 2.396393 0.000000 5 C 4.122339 2.417283 1.388434 2.768141 0.000000 6 C 4.101293 2.417776 2.768900 1.386532 2.395189 7 C 4.631292 2.797955 2.405374 2.404812 1.385334 8 O 1.795950 2.590356 3.842533 2.799556 4.883369 9 Si 3.172317 3.746638 4.792155 3.839298 5.701820 10 H 1.403046 2.760265 3.397158 3.831925 4.730215 11 C 1.851209 3.103193 4.245763 3.524120 5.386918 12 C 1.896357 2.808316 3.072724 4.023224 4.374208 13 C 4.262877 4.028157 4.793225 3.814890 5.301072 14 C 5.422618 5.055786 5.864943 4.503583 6.168917 15 C 4.427343 3.864918 4.223205 3.883834 4.580861 16 C 6.466436 5.789356 6.376270 5.148595 6.402285 17 C 5.654270 4.780423 4.902888 4.613540 4.884830 18 C 6.565797 5.672009 5.956937 5.197886 5.822221 19 H 5.714145 5.555475 6.533767 4.912222 6.916853 20 H 3.894396 3.447887 3.618343 3.852259 4.161284 21 H 7.393894 6.705240 7.332377 5.929334 7.280277 22 H 6.091333 5.092234 4.912115 5.080934 4.738972 23 H 7.546939 6.522607 6.673094 6.003858 6.352154 24 H 2.427947 3.739000 4.034894 4.950775 5.373353 25 H 2.558685 2.917396 2.662208 4.247709 3.883260 26 C 2.793229 3.856291 4.675150 4.440368 5.783959 27 C 2.732642 3.357706 3.741291 4.233394 4.816076 28 H 5.713739 3.880480 3.387214 3.386622 2.144890 29 H 2.979473 2.155932 1.082367 3.386310 2.130918 30 H 2.910006 2.146938 3.379723 1.083645 3.851438 31 H 3.672864 4.454755 5.298141 4.776315 6.247579 32 H 3.345935 4.700417 5.465203 5.398282 6.661558 33 H 2.983964 2.982059 3.279136 3.662018 4.127020 34 H 2.376132 3.047852 4.316214 3.015469 5.256665 35 H 2.413487 3.917176 5.104743 4.288590 6.290292 36 H 4.969115 3.393206 2.140633 3.850877 1.082929 37 H 4.938490 3.394314 3.851816 2.139418 3.379406 38 H 3.744486 4.349686 4.520563 5.255569 5.517461 39 O 3.474632 4.402229 5.168757 4.936296 6.236481 40 H 4.410336 5.215425 5.886003 5.698859 6.872093 41 O 4.405206 5.094159 6.274138 4.908436 7.127013 42 H 4.435571 5.366258 6.622594 5.219824 7.561929 6 7 8 9 10 6 C 0.000000 7 C 1.386935 0.000000 8 O 4.117842 5.001704 0.000000 9 Si 4.938508 5.773579 1.604360 0.000000 10 H 5.054040 5.426576 2.194692 2.928443 0.000000 11 C 4.831731 5.630539 2.492719 4.023941 2.935545 12 C 5.080367 5.228198 3.681334 4.988404 2.393453 13 C 4.453000 5.162371 2.922752 1.859463 4.107958 14 C 4.910837 5.748667 3.914445 2.857524 5.421692 15 C 4.288512 4.623911 3.589335 2.828506 4.144464 16 C 5.201049 5.858818 5.121769 4.154345 6.477238 17 C 4.615253 4.755851 4.876287 4.134353 5.449198 18 C 5.064573 5.395990 5.520077 4.661735 6.489640 19 H 5.427023 6.431108 4.031181 2.981153 5.789366 20 H 4.382005 4.525611 3.453734 2.938814 3.424680 21 H 5.884431 6.601634 5.968093 5.004031 7.470411 22 H 4.933931 4.763184 5.587775 4.973515 5.826516 23 H 5.666699 5.855096 6.569218 5.744697 7.488490 24 H 6.085629 6.267066 4.044955 5.205309 2.438288 25 H 5.096597 4.953526 4.313311 5.479115 2.809026 26 C 5.584763 6.173716 3.944869 5.480343 3.799375 27 C 5.195663 5.447783 4.341942 5.855759 3.673812 28 H 2.146605 1.082525 6.024896 6.707893 6.487754 29 H 3.850887 3.375860 4.269300 5.165140 3.219327 30 H 2.142301 3.384472 2.388194 3.437619 3.978566 31 H 5.798101 6.463843 4.615483 6.177043 4.801745 32 H 6.596664 7.155366 4.463269 5.872867 4.027753 33 H 4.423137 4.627340 4.469088 6.010634 4.125723 34 H 4.246354 5.230013 2.517513 4.044291 3.615760 35 H 5.643599 6.519618 2.530062 3.810128 3.088682 36 H 3.379710 2.145139 5.847338 6.593463 5.425728 37 H 1.082946 2.146366 4.681340 5.388576 5.927119 38 H 6.121059 6.239035 5.393233 6.878726 4.513855 39 O 6.055072 6.632921 2.593426 1.648820 2.545495 40 H 6.724270 7.256822 3.478124 2.253953 3.415508 41 O 5.969673 7.004028 2.669878 1.641714 4.300968 42 H 6.376329 7.463242 2.814753 2.245119 4.416921 11 12 13 14 15 11 C 0.000000 12 C 2.620667 0.000000 13 C 5.380044 6.018893 0.000000 14 C 6.287773 7.237381 1.396498 0.000000 15 C 5.885566 5.926566 1.398288 2.396632 0.000000 16 C 7.446258 8.191974 2.424557 1.389106 2.770658 17 C 7.107480 7.055881 2.426868 2.774627 1.387408 18 C 7.807157 8.113232 2.802558 2.405010 2.402399 19 H 6.285804 7.593598 2.145677 1.083517 3.380388 20 H 5.549928 5.182715 2.153616 3.384938 1.085685 21 H 8.231017 9.153455 3.403065 2.146545 3.853648 22 H 7.676250 7.272601 3.405412 3.857603 2.145689 23 H 8.805180 9.026202 3.885555 3.387307 3.384391 24 H 2.949810 1.097186 6.444589 7.706335 6.413244 25 H 3.630753 1.088059 6.254576 7.517937 5.914491 26 C 1.527233 2.417522 6.788773 7.744802 7.138069 27 C 2.475918 1.517809 6.905500 7.979392 6.951243 28 H 6.666939 6.249870 5.905625 6.335347 5.297646 29 H 4.515181 2.718525 5.325573 6.523715 4.658489 30 H 3.196075 4.396636 3.633836 4.151527 4.088292 31 H 2.173440 3.388205 7.419769 8.247705 7.841862 32 H 2.156567 2.764480 7.353907 8.359070 7.731868 33 H 2.840795 2.153210 6.816844 7.802788 6.804353 34 H 1.090967 3.408735 5.187804 5.906026 5.793161 35 H 1.088590 3.327020 5.413956 6.277505 6.093869 36 H 6.299590 4.943718 6.115321 7.000106 5.223009 37 H 5.433803 6.028575 4.765725 4.919790 4.769061 38 H 3.431242 2.194399 7.952027 9.053270 7.938431 39 O 4.589294 4.924963 2.863835 4.030143 3.309127 40 H 5.543092 5.808753 3.034236 4.064664 3.415377 41 O 4.678284 6.226148 2.772351 3.057118 4.069908 42 H 4.355956 6.165651 3.655184 3.962700 4.913107 16 17 18 19 20 16 C 0.000000 17 C 2.403495 0.000000 18 C 1.387898 1.389048 0.000000 19 H 2.143818 3.858128 3.384962 0.000000 20 H 3.856280 2.137569 3.381083 4.283540 0.000000 21 H 1.082993 3.385323 2.145049 2.468041 4.939270 22 H 3.385879 1.082983 2.147261 4.941109 2.458432 23 H 2.146449 2.146377 1.082996 4.279600 4.273720 24 H 8.742718 7.622770 8.706837 8.009941 5.619637 25 H 8.338154 6.921630 8.076598 8.009434 5.068311 26 C 8.848215 8.319157 9.106078 7.788609 6.675695 27 C 8.939780 8.031166 8.963762 8.223926 6.342544 28 H 6.231378 5.168891 5.667846 7.043736 5.291290 29 H 7.073359 5.395043 6.581373 7.215479 3.846678 30 H 4.969088 4.915088 5.306890 4.332245 4.224185 31 H 9.325638 8.965929 9.652286 8.215149 7.473506 32 H 9.530277 8.982031 9.810482 8.363205 7.208420 33 H 8.651049 7.758195 8.631769 8.089477 6.276122 34 H 7.012554 6.916019 7.460915 5.838146 5.635092 35 H 7.542561 7.388678 8.031109 6.142871 5.807639 36 H 7.115928 5.370864 6.368962 7.817836 4.719572 37 H 5.084853 4.937833 5.094226 5.326110 5.072515 38 H 10.002255 9.001042 9.979462 9.307488 7.266827 39 O 5.178999 4.638688 5.428569 4.288187 2.998484 40 H 5.110278 4.609907 5.337460 4.343841 3.202100 41 O 4.435457 5.187651 5.335425 2.585993 4.431779 42 H 5.340912 6.081183 6.259124 3.406362 5.171053 21 22 23 24 25 21 H 0.000000 22 H 4.281031 0.000000 23 H 2.472346 2.473614 0.000000 24 H 9.716240 7.856397 9.657334 0.000000 25 H 9.338431 6.976141 8.918077 1.753094 0.000000 26 C 9.651415 8.770349 10.068069 2.669886 3.414300 27 C 9.820900 8.302473 9.858141 2.147218 2.197857 28 H 6.873084 5.061820 5.939180 7.298299 5.910951 29 H 8.080306 5.290248 7.300882 3.542766 1.997837 30 H 5.655953 5.567917 6.176974 5.206216 4.846317 31 H 10.054813 9.450807 10.588099 3.723809 4.298452 32 H 10.350298 9.433952 10.805137 2.565066 3.775852 33 H 9.496368 8.001736 9.463343 3.056698 2.529996 34 H 7.710533 7.550592 8.425416 3.933935 4.304269 35 H 8.293118 8.040244 9.072305 3.341129 4.369284 36 H 7.997720 5.011436 6.782239 5.891263 4.250638 37 H 5.591462 5.347614 5.604966 7.019218 6.124689 38 H 10.894852 9.205956 10.855900 2.511133 2.609074 39 O 6.097887 5.266405 6.472604 4.855984 5.308787 40 H 5.993216 5.221449 6.336040 5.699945 6.117304 41 O 5.004560 6.158817 6.380052 6.355847 6.871566 42 H 5.864692 7.031590 7.304866 6.209478 6.930368 26 27 28 29 30 26 C 0.000000 27 C 1.533155 0.000000 28 H 7.163482 6.403552 0.000000 29 H 4.763739 3.650499 4.266866 0.000000 30 H 4.327052 4.498737 4.278500 4.286453 0.000000 31 H 1.090184 2.189778 7.380976 5.515968 4.571222 32 H 1.092423 2.147700 8.165034 5.391106 5.251709 33 H 2.167703 1.095194 5.519357 3.417769 4.046138 34 H 2.193868 3.073644 6.208683 4.826326 2.474266 35 H 2.205766 3.364264 7.564284 5.317115 3.791672 36 H 6.561164 5.429623 2.475086 2.441210 4.933997 37 H 6.240781 6.017640 2.476746 4.933813 2.459296 38 H 2.180531 1.091014 7.132585 4.267980 5.563762 39 O 5.849980 6.083638 7.596892 5.204674 4.763878 40 H 6.803379 7.016010 8.167193 5.894242 5.537060 41 O 6.185961 6.886140 7.886214 6.719593 4.201950 42 H 5.816597 6.699156 8.384920 7.036021 4.425943 31 32 33 34 35 31 H 0.000000 32 H 1.757295 0.000000 33 H 2.459132 3.047712 0.000000 34 H 2.383395 3.016645 3.070100 0.000000 35 H 2.797154 2.369369 3.882388 1.741841 0.000000 36 H 7.045920 7.385162 4.764441 6.251434 7.210687 37 H 6.316311 7.276498 5.211433 4.679959 6.180259 38 H 2.619607 2.420537 1.760882 4.061749 4.206570 39 O 6.732473 6.006379 6.455047 4.967701 4.271561 40 H 7.688102 6.927341 7.383293 5.895685 5.184593 41 O 6.725636 6.497177 7.070649 4.544635 4.182120 42 H 6.301694 6.033381 6.967161 4.261999 3.690202 36 37 38 39 40 36 H 0.000000 37 H 4.278869 0.000000 38 H 5.982795 6.947407 0.000000 39 O 6.966737 6.681299 6.980451 0.000000 40 H 7.543840 7.309600 7.894614 0.959852 0.000000 41 O 8.077219 6.184199 7.904278 2.726058 3.033648 42 H 8.538944 6.592354 7.677024 3.140920 3.553026 41 42 41 O 0.000000 42 H 0.959632 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3845306 0.2171689 0.1619784 Leave Link 202 at Tue Mar 6 00:16:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.6201392890 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033005754 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.6168387135 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3491 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.20526 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.33% GePol: Cavity surface area = 391.195 Ang**2 GePol: Cavity volume = 491.491 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152501676 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.6015885459 Hartrees. Leave Link 301 at Tue Mar 6 00:16:58 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44965 LenP2D= 97287. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.87D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 00:17:01 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 00:17:01 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000042 0.000024 Rot= 1.000000 0.000004 0.000001 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46640490354 Leave Link 401 at Tue Mar 6 00:17:09 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1985 1729. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-12 for 1730 1173. E= -1479.00756742495 DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00756742495 IErMin= 1 ErrMin= 2.71D-04 ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 4.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=1.42D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.08D-05 CP: 1.00D+00 E= -1479.00763110509 Delta-E= -0.000063680138 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00763110509 IErMin= 2 ErrMin= 7.03D-05 ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.103D+01 Coeff: -0.342D-01 0.103D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=2.53D-04 DE=-6.37D-05 OVMax= 9.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 1.07D+00 E= -1479.00763416008 Delta-E= -0.000003054992 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00763416008 IErMin= 3 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.506D+00 0.552D+00 Coeff: -0.589D-01 0.506D+00 0.552D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.32D-04 DE=-3.05D-06 OVMax= 5.58D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.08D+00 7.20D-01 E= -1479.00763619072 Delta-E= -0.000002030640 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00763619072 IErMin= 4 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01-0.923D-02 0.182D+00 0.839D+00 Coeff: -0.115D-01-0.923D-02 0.182D+00 0.839D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=4.00D-05 DE=-2.03D-06 OVMax= 1.54D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.57D-07 CP: 1.00D+00 1.08D+00 8.62D-01 9.61D-01 E= -1479.00763635685 Delta-E= -0.000000166127 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00763635685 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.667D-01 0.281D-01 0.432D+00 0.606D+00 Coeff: 0.115D-02-0.667D-01 0.281D-01 0.432D+00 0.606D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=2.26D-05 DE=-1.66D-07 OVMax= 5.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.09D+00 8.64D-01 1.05D+00 7.48D-01 E= -1479.00763639063 Delta-E= -0.000000033779 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00763639063 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.228D-01-0.103D-01 0.652D-01 0.213D+00 0.753D+00 Coeff: 0.149D-02-0.228D-01-0.103D-01 0.652D-01 0.213D+00 0.753D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=4.54D-06 DE=-3.38D-08 OVMax= 9.77D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.09D+00 8.76D-01 1.06D+00 7.93D-01 CP: 9.75D-01 E= -1479.00763639211 Delta-E= -0.000000001487 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00763639211 IErMin= 7 ErrMin= 3.66D-07 ErrMax= 3.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.297D-02-0.565D-02-0.696D-02 0.348D-01 0.253D+00 Coeff-Com: 0.727D+00 Coeff: 0.394D-03-0.297D-02-0.565D-02-0.696D-02 0.348D-01 0.253D+00 Coeff: 0.727D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=9.15D-07 DE=-1.49D-09 OVMax= 3.89D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.09D+00 8.76D-01 1.06D+00 8.00D-01 CP: 1.02D+00 9.72D-01 E= -1479.00763639223 Delta-E= -0.000000000117 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00763639223 IErMin= 8 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 8.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.190D-02-0.145D-02-0.133D-01-0.126D-01 0.170D-01 Coeff-Com: 0.354D+00 0.654D+00 Coeff: -0.151D-04 0.190D-02-0.145D-02-0.133D-01-0.126D-01 0.170D-01 Coeff: 0.354D+00 0.654D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.69D-09 MaxDP=3.39D-07 DE=-1.17D-10 OVMax= 1.55D-06 Error on total polarization charges = 0.00936 SCF Done: E(RM062X) = -1479.00763639 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0036 KE= 1.473736846787D+03 PE=-7.598798715789D+03 EE= 2.586452644064D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Tue Mar 6 00:33:35 2018, MaxMem= 3087007744 cpu: 11760.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 00:33:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51399250D+02 Leave Link 801 at Tue Mar 6 00:33:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 00:33:35 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 00:33:35 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 00:33:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 00:33:36 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44965 LenP2D= 97287. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Tue Mar 6 00:33:58 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 00:33:58 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 00:38:47 2018, MaxMem= 3087007744 cpu: 3461.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.01901083D-01-1.71495983D-01 1.63849034D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000036116 -0.000178333 -0.000179202 2 6 -0.000309910 -0.000192251 -0.000520354 3 6 0.000141460 0.001473227 -0.000464379 4 6 -0.000527246 -0.001305699 -0.000779598 5 6 0.000258725 0.001698104 0.000032409 6 6 -0.000657264 -0.001275377 -0.000341288 7 6 -0.000240944 0.000176659 0.000624286 8 8 0.000016944 -0.000018070 -0.000100605 9 14 0.000095130 0.000035300 0.000016254 10 1 -0.000011702 0.000007728 0.000013750 11 6 -0.000012722 -0.000025863 -0.000103020 12 6 0.000140900 -0.000131151 0.000226276 13 6 0.000068438 -0.000017776 0.000030546 14 6 0.000033753 0.000047127 0.000017213 15 6 0.000189442 -0.000115356 0.000097579 16 6 0.000080650 0.000002621 0.000042906 17 6 0.000246292 -0.000146880 0.000151203 18 6 0.000177843 -0.000094067 0.000124320 19 1 -0.000009419 -0.000021291 -0.000005231 20 1 -0.000042801 0.000003651 -0.000007857 21 1 -0.000021222 -0.000015684 -0.000002158 22 1 -0.000063112 -0.000010881 -0.000047024 23 1 -0.000024649 0.000004177 -0.000027959 24 1 -0.000019799 0.000017008 -0.000011673 25 1 -0.000027400 0.000004944 -0.000038934 26 6 -0.000025571 -0.000074091 -0.000092985 27 6 -0.000047380 -0.000261791 0.000131790 28 1 0.000046657 -0.000051333 -0.000036345 29 1 -0.000531488 -0.000977936 0.000555752 30 1 0.000916154 0.001089024 0.000872286 31 1 0.000009736 0.000027402 0.000016787 32 1 -0.000009422 0.000008250 -0.000001566 33 1 0.000010713 0.000051909 -0.000029523 34 1 0.000002935 -0.000000990 0.000011350 35 1 0.000007596 0.000013122 0.000026222 36 1 -0.000072771 -0.000271686 -0.000135224 37 1 0.000127787 0.000316200 -0.000140898 38 1 -0.000016060 0.000032247 -0.000003979 39 8 0.000063088 0.000092351 0.000083146 40 1 0.000020693 -0.000031954 0.000003791 41 8 -0.000023220 0.000119637 -0.000006893 42 1 0.000003050 -0.000002227 -0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698104 RMS 0.000358170 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 00:38:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 300 Point Number: 298 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451744 -0.314323 -1.288100 2 6 1.525060 -0.372891 0.543579 3 6 2.397251 0.434239 1.270457 4 6 0.707844 -1.265048 1.238404 5 6 2.457513 0.345907 2.654768 6 6 0.783726 -1.367014 2.619099 7 6 1.659785 -0.561999 3.331883 8 8 -0.330393 -0.534413 -1.256741 9 14 -1.641657 0.388572 -1.308279 10 1 1.181223 0.937325 -1.861452 11 6 1.518190 -1.967457 -2.118585 12 6 3.311080 -0.125125 -1.609414 13 6 -2.280254 0.934174 0.350670 14 6 -3.455907 0.417332 0.899234 15 6 -1.567035 1.879519 1.094210 16 6 -3.906059 0.831484 2.146413 17 6 -2.010220 2.295938 2.341240 18 6 -3.183496 1.771301 2.868151 19 1 -4.026270 -0.312897 0.337575 20 1 -0.649501 2.298620 0.692714 21 1 -4.821682 0.422356 2.555220 22 1 -1.442128 3.027154 2.902888 23 1 -3.532742 2.095227 3.840766 24 1 3.389568 0.253191 -2.636319 25 1 3.823320 0.592634 -0.971994 26 6 2.958182 -2.373174 -2.425597 27 6 3.886429 -1.528196 -1.545295 28 1 1.711335 -0.633986 4.410781 29 1 3.024065 1.160176 0.768821 30 1 -0.001208 -1.875522 0.691729 31 1 3.107731 -3.441910 -2.270869 32 1 3.184682 -2.162784 -3.473368 33 1 3.861133 -1.895228 -0.513743 34 1 1.026808 -2.648310 -1.422029 35 1 0.876603 -1.918971 -2.996676 36 1 3.129200 0.995441 3.202196 37 1 0.147879 -2.073172 3.138532 38 1 4.920773 -1.590522 -1.886704 39 8 -1.219921 1.714784 -2.192535 40 1 -1.870807 2.416506 -2.264981 41 8 -2.896447 -0.424827 -1.985856 42 1 -2.689257 -1.011350 -2.716580 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10787 NET REACTION COORDINATE UP TO THIS POINT = 33.07540 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. Point Number299 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 00:38:48 2018, MaxMem= 3087007744 cpu: 5.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.451907 -0.315042 -1.288827 2 6 0 1.524165 -0.372968 0.542581 3 6 0 2.392549 0.439309 1.270109 4 6 0 0.709916 -1.268310 1.237307 5 6 0 2.451946 0.353390 2.654807 6 6 0 0.785185 -1.370389 2.617987 7 6 0 1.657484 -0.559765 3.331583 8 8 0 -0.330367 -0.534698 -1.257578 9 14 0 -1.641282 0.388807 -1.308215 10 1 0 1.181931 0.936445 -1.862746 11 6 0 1.518063 -1.967871 -2.119524 12 6 0 3.311816 -0.126578 -1.607964 13 6 0 -2.279340 0.933867 0.351151 14 6 0 -3.455391 0.417637 0.899478 15 6 0 -1.565305 1.878232 1.095206 16 6 0 -3.905126 0.831426 2.146934 17 6 0 -2.008070 2.294274 2.342517 18 6 0 -3.181734 1.770249 2.869198 19 1 0 -4.026366 -0.311911 0.337462 20 1 0 -0.647845 2.297211 0.693582 21 1 0 -4.821151 0.422774 2.555434 22 1 0 -1.439965 3.025306 2.904144 23 1 0 -3.531095 2.094184 3.841733 24 1 0 3.391846 0.252815 -2.634412 25 1 0 3.823646 0.590216 -0.969169 26 6 0 2.957988 -2.373815 -2.426292 27 6 0 3.886003 -1.530204 -1.544394 28 1 0 1.709179 -0.632441 4.410312 29 1 0 3.019890 1.160295 0.768572 30 1 0 0.001358 -1.875180 0.692444 31 1 0 3.107138 -3.442729 -2.272610 32 1 0 3.185105 -2.162162 -3.473701 33 1 0 3.859545 -1.897702 -0.513095 34 1 0 1.026482 -2.648709 -1.423073 35 1 0 0.876532 -1.918942 -2.997572 36 1 0 3.121185 1.004669 3.202424 37 1 0 0.150618 -2.076117 3.137582 38 1 0 4.920636 -1.592676 -1.884883 39 8 0 -1.219200 1.715384 -2.191791 40 1 0 -1.869757 2.417494 -2.263355 41 8 0 -2.896606 -0.423716 -1.985919 42 1 0 -2.689798 -1.009904 -2.717055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833748 0.000000 3 C 2.828782 1.393981 0.000000 4 C 2.800111 1.395451 2.397560 0.000000 5 C 4.123000 2.418651 1.388632 2.770178 0.000000 6 C 4.101399 2.418315 2.770452 1.386493 2.398095 7 C 4.631451 2.798428 2.405856 2.405393 1.386740 8 O 1.796031 2.589598 3.840854 2.800861 4.882286 9 Si 3.172318 3.745104 4.787703 3.841074 5.697483 10 H 1.403029 2.759943 3.395220 3.833285 4.728761 11 C 1.851021 3.103313 4.248394 3.522896 5.390234 12 C 1.896478 2.807356 3.073855 4.021070 4.375039 13 C 4.262805 4.026302 4.787025 3.817134 5.294228 14 C 5.422829 5.054543 5.859713 4.506254 6.162948 15 C 4.426922 3.862398 4.214937 3.885557 4.571193 16 C 6.466579 5.788066 6.370501 5.151207 6.395218 17 C 5.653905 4.778141 4.894528 4.615295 4.874044 18 C 6.565687 5.670274 5.949884 5.200082 5.813072 19 H 5.714569 5.554655 6.529672 4.914955 6.912397 20 H 3.893940 3.445328 3.609456 3.853841 4.151331 21 H 7.394185 6.704313 7.327332 5.932110 7.274106 22 H 6.091129 5.090315 4.903632 5.082861 4.727396 23 H 7.547008 6.521265 6.666439 6.006295 6.343180 24 H 2.428255 3.738064 4.034683 4.949422 5.373022 25 H 2.558675 2.915601 2.661800 4.244758 3.882120 26 C 2.792965 3.856611 4.679399 4.438234 5.788894 27 C 2.732537 3.357520 3.745773 4.230127 4.820553 28 H 5.713765 3.880837 3.387700 3.386859 2.146010 29 H 2.977931 2.153871 1.079313 3.384348 2.128742 30 H 2.909220 2.144304 3.377625 1.080380 3.850035 31 H 3.672879 4.455843 5.303934 4.774336 6.254537 32 H 3.345071 4.700049 5.468047 5.396214 6.665143 33 H 2.983839 2.982158 3.285349 3.657896 4.133322 34 H 2.375923 3.048029 4.319170 3.013857 5.260575 35 H 2.413164 3.916905 5.106149 4.287806 6.292440 36 H 4.969855 3.394572 2.141117 3.852575 1.082557 37 H 4.938405 3.394316 3.852412 2.139255 3.381078 38 H 3.744290 4.349286 4.524839 5.251994 5.521810 39 O 3.474591 4.400460 5.163124 4.937877 6.230718 40 H 4.410205 5.213316 5.879272 5.700395 6.864835 41 O 4.405374 5.093045 6.270701 4.910145 7.123710 42 H 4.435808 5.365482 6.620268 5.221284 7.559960 6 7 8 9 10 6 C 0.000000 7 C 1.388250 0.000000 8 O 4.118596 5.001257 0.000000 9 Si 4.939390 5.771427 1.604346 0.000000 10 H 5.055280 5.426403 2.194889 2.928813 0.000000 11 C 4.830952 5.631764 2.492715 4.024129 2.934956 12 C 5.078345 5.227197 3.681689 4.988853 2.394022 13 C 4.454150 5.158730 2.922873 1.859490 4.108740 14 C 4.912514 5.745602 3.914793 2.857574 5.422527 15 C 4.289196 4.618612 3.589275 2.828532 4.145329 16 C 5.202778 5.855035 5.122099 4.154390 6.478172 17 C 4.616050 4.749745 4.876316 4.134390 5.450142 18 C 5.065882 5.390807 5.520268 4.661776 6.490616 19 H 5.428829 6.429023 4.031649 2.981254 5.790135 20 H 4.382716 4.520609 3.453625 2.938727 3.425577 21 H 5.886454 6.598522 5.968497 5.004048 7.471356 22 H 4.935110 4.757061 5.587912 4.973492 5.827600 23 H 5.668430 5.850218 6.569525 5.744708 7.489596 24 H 6.084174 6.265892 4.046075 5.206695 2.438554 25 H 5.093516 4.950877 4.313286 5.479139 2.810162 26 C 5.583251 6.175372 3.944809 5.480462 3.798655 27 C 5.192882 5.448229 4.341782 5.855704 3.673923 28 H 2.147268 1.082409 6.024472 6.705973 6.487730 29 H 3.849494 3.373986 4.266439 5.160887 3.217457 30 H 2.139372 3.382029 2.389460 3.438973 3.978440 31 H 5.796895 6.466835 4.615558 6.177234 4.801205 32 H 6.595087 7.156339 4.463002 5.872886 4.026071 33 H 4.419663 4.628250 4.468489 6.009945 4.125962 34 H 4.245290 5.231501 2.517433 4.044337 3.615357 35 H 5.643027 6.520387 2.529884 3.810383 3.087771 36 H 3.382213 2.146289 5.845894 6.588341 5.424141 37 H 1.081992 2.146533 4.682387 5.389979 5.928104 38 H 6.117778 6.239117 5.393131 6.878778 4.513852 39 O 6.055866 6.630179 2.593385 1.648838 2.545672 40 H 6.724900 7.253195 3.478038 2.253900 3.415669 41 O 5.970571 7.002433 2.669903 1.641741 4.301125 42 H 6.377157 7.462406 2.814749 2.245129 4.416832 11 12 13 14 15 11 C 0.000000 12 C 2.620993 0.000000 13 C 5.380017 6.018613 0.000000 14 C 6.288105 7.237301 1.396515 0.000000 15 C 5.885079 5.925597 1.398316 2.396679 0.000000 16 C 7.446456 8.191537 2.424564 1.389111 2.770685 17 C 7.106990 7.054645 2.426898 2.774683 1.387414 18 C 7.806983 8.112282 2.802572 2.405045 2.402405 19 H 6.286467 7.593941 2.145752 1.083566 3.380491 20 H 5.549382 5.181774 2.153541 3.384894 1.085624 21 H 8.231406 9.153186 3.403070 2.146513 3.853720 22 H 7.675870 7.271376 3.405354 3.857534 2.145634 23 H 8.805162 9.025321 3.885536 3.387242 3.384431 24 H 2.950868 1.097242 6.445135 7.707153 6.412908 25 H 3.630818 1.088036 6.253621 7.517048 5.912819 26 C 1.527181 2.417629 6.788561 7.744958 7.137299 27 C 2.475776 1.517860 6.904795 7.978889 6.949941 28 H 6.667732 6.248518 5.902405 6.332566 5.292981 29 H 4.514642 2.718305 5.320464 6.519044 4.652541 30 H 3.196271 4.394158 3.634392 4.153189 4.087144 31 H 2.173431 3.388290 7.419762 8.248112 7.841335 32 H 2.156519 2.764170 7.353574 8.359201 7.730853 33 H 2.840436 2.153050 6.815469 7.801567 6.802449 34 H 1.090979 3.408531 5.187599 5.906260 5.792433 35 H 1.088542 3.327791 5.414055 6.277910 6.093597 36 H 6.303104 4.945290 6.107408 6.992819 5.212165 37 H 5.433119 6.026117 4.767484 4.922522 4.769965 38 H 3.431229 2.194181 7.951284 9.052726 7.936974 39 O 4.589574 4.925828 2.863777 4.029968 3.309178 40 H 5.543414 5.809522 3.033900 4.064133 3.415176 41 O 4.678843 6.227010 2.772354 3.057063 4.069970 42 H 4.356700 6.166824 3.655217 3.962741 4.913160 16 17 18 19 20 16 C 0.000000 17 C 2.403538 0.000000 18 C 1.387929 1.389058 0.000000 19 H 2.143854 3.858233 3.385037 0.000000 20 H 3.856246 2.137571 3.381063 4.283543 0.000000 21 H 1.083038 3.385449 2.145186 2.467964 4.939280 22 H 3.385778 1.082856 2.147126 4.941087 2.458488 23 H 2.146346 2.146459 1.082964 4.279545 4.273781 24 H 8.743104 7.622105 8.706566 8.011293 5.619093 25 H 8.336798 6.919537 8.074707 8.008982 5.066834 26 C 8.848181 8.318313 9.105585 7.789158 6.674888 27 C 8.938954 8.029621 8.962460 8.223819 6.341405 28 H 6.227857 5.163272 5.662948 7.041826 5.287012 29 H 7.068513 5.389211 6.576079 7.211308 3.840635 30 H 4.970098 4.913745 5.306551 4.335017 4.222595 31 H 9.325912 8.965376 9.652111 8.215922 7.472958 32 H 9.530188 8.980940 9.809835 8.363833 7.207202 33 H 8.649510 7.756036 8.629796 8.088620 6.274546 34 H 7.012635 6.915292 7.460554 5.838782 5.634334 35 H 7.542859 7.388415 8.031104 6.143566 5.807261 36 H 7.107258 5.358337 6.357982 7.812097 4.708560 37 H 5.087657 4.938865 5.096188 5.329192 5.073133 38 H 10.001295 8.999237 9.977923 9.307417 7.265513 39 O 5.178814 4.638683 5.428459 4.288033 2.998391 40 H 5.109695 4.609596 5.336976 4.343369 3.201721 41 O 4.435422 5.187709 5.335442 2.585915 4.431715 42 H 5.340965 6.081251 6.259191 3.406417 5.170979 21 22 23 24 25 21 H 0.000000 22 H 4.281027 0.000000 23 H 2.472331 2.473638 0.000000 24 H 9.716826 7.855489 9.657029 0.000000 25 H 9.337204 6.974082 8.916216 1.753090 0.000000 26 C 9.651606 8.769609 10.067738 2.670343 3.414389 27 C 9.820246 8.301090 9.856972 2.147438 2.197943 28 H 6.870171 5.056160 5.934495 7.296792 5.908018 29 H 8.075811 5.284812 7.296017 3.541493 1.997688 30 H 5.657553 5.566308 6.176738 5.204974 4.842419 31 H 10.055341 9.450418 10.588142 3.724111 4.298487 32 H 10.350483 9.432815 10.804601 2.565007 3.775712 33 H 9.494997 7.999896 9.461567 3.056706 2.529630 34 H 7.710858 7.550008 8.425244 3.934607 4.303579 35 H 8.293557 8.040024 9.072400 3.342936 4.369871 36 H 7.989862 4.997602 6.771158 5.891282 4.250578 37 H 5.594805 5.348735 5.607339 7.017507 6.120938 38 H 10.894075 9.204226 10.854438 2.510942 2.609011 39 O 6.097626 5.266231 6.472385 4.857650 5.309529 40 H 5.992526 5.220844 6.335351 5.701578 6.117900 41 O 5.004428 6.158756 6.379963 6.357898 6.871945 42 H 5.864671 7.031563 7.304850 6.211899 6.931121 26 27 28 29 30 26 C 0.000000 27 C 1.533179 0.000000 28 H 7.164570 6.403363 0.000000 29 H 4.764548 3.652224 4.265458 0.000000 30 H 4.326294 4.495879 4.275931 4.281522 0.000000 31 H 1.090156 2.189676 7.383322 5.517628 4.571065 32 H 1.092449 2.147756 8.165541 5.391001 5.251226 33 H 2.167905 1.095140 5.519501 3.420385 4.042208 34 H 2.193793 3.072887 6.209653 4.825504 2.474802 35 H 2.205840 3.364486 7.564729 5.315968 3.792633 36 H 6.566828 5.435329 2.476466 2.440926 4.932225 37 H 6.239123 6.014318 2.476520 4.931460 2.457917 38 H 2.180663 1.091009 7.131969 4.269953 5.560731 39 O 5.850250 6.084082 7.594435 5.200168 4.764527 40 H 6.803698 7.016409 8.163866 5.889124 5.537587 41 O 6.186525 6.886440 7.884706 6.715745 4.204589 42 H 5.817412 6.699777 8.384082 7.032772 4.428962 31 32 33 34 35 31 H 0.000000 32 H 1.757427 0.000000 33 H 2.459495 3.047949 0.000000 34 H 2.383550 3.016862 3.068928 0.000000 35 H 2.796981 2.369676 3.882196 1.741864 0.000000 36 H 7.053761 7.389421 4.772213 6.255412 7.212899 37 H 6.314968 7.274928 5.207247 4.679164 6.179949 38 H 2.619504 2.420893 1.760896 4.061146 4.207054 39 O 6.732745 6.006376 6.454925 4.967828 4.271966 40 H 7.688419 6.927468 7.383037 5.895819 5.185157 41 O 6.726186 6.497915 7.070179 4.545109 4.182788 42 H 6.302431 6.034459 6.967031 4.262723 3.691036 36 37 38 39 40 36 H 0.000000 37 H 4.280154 0.000000 38 H 5.988733 6.943482 0.000000 39 O 6.960001 6.682372 6.981048 0.000000 40 H 7.535272 7.310580 7.895197 0.959846 0.000000 41 O 8.072979 6.185974 7.904806 2.726137 3.033787 42 H 8.536173 6.594054 7.677945 3.140980 3.553218 41 42 41 O 0.000000 42 H 0.959659 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3845689 0.2172217 0.1620339 Leave Link 202 at Tue Mar 6 00:38:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.6941415761 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033011206 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.6908404555 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3488 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20525 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 391.190 Ang**2 GePol: Cavity volume = 491.527 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152448997 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.6755955558 Hartrees. Leave Link 301 at Tue Mar 6 00:38:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44966 LenP2D= 97285. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.87D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 00:38:51 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 00:38:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000010 -0.000003 0.000034 Rot= 1.000000 0.000009 0.000000 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46634354474 Leave Link 401 at Tue Mar 6 00:39:00 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2562 700. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 8.14D-13 for 1728 1171. E= -1479.00763360282 DIIS: error= 2.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00763360282 IErMin= 1 ErrMin= 2.27D-04 ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.13D-03 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -1479.00767281795 Delta-E= -0.000039215127 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00767281795 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 5.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 3.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-01 0.104D+01 Coeff: -0.380D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=1.69D-04 DE=-3.92D-05 OVMax= 6.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.00D+00 1.07D+00 E= -1479.00767454509 Delta-E= -0.000001727145 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00767454509 IErMin= 3 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.490D+00 0.566D+00 Coeff: -0.563D-01 0.490D+00 0.566D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.41D-05 DE=-1.73D-06 OVMax= 3.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.93D-07 CP: 1.00D+00 1.07D+00 8.05D-01 E= -1479.00767555732 Delta-E= -0.000001012225 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00767555732 IErMin= 4 ErrMin= 9.38D-06 ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02-0.287D-01 0.137D+00 0.899D+00 Coeff: -0.705D-02-0.287D-01 0.137D+00 0.899D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=2.93D-05 DE=-1.01D-06 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-07 CP: 1.00D+00 1.07D+00 9.08D-01 1.06D+00 E= -1479.00767561417 Delta-E= -0.000000056848 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00767561417 IErMin= 5 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.597D-01 0.240D-01 0.484D+00 0.551D+00 Coeff: 0.117D-02-0.597D-01 0.240D-01 0.484D+00 0.551D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.45D-05 DE=-5.68D-08 OVMax= 4.48D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 1.07D+00 9.16D-01 1.12D+00 7.11D-01 E= -1479.00767563012 Delta-E= -0.000000015957 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00767563012 IErMin= 6 ErrMin= 7.53D-07 ErrMax= 7.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.181D-01-0.869D-02 0.653D-01 0.195D+00 0.765D+00 Coeff: 0.124D-02-0.181D-01-0.869D-02 0.653D-01 0.195D+00 0.765D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=2.93D-06 DE=-1.60D-08 OVMax= 6.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.07D+00 9.23D-01 1.13D+00 7.82D-01 CP: 9.19D-01 E= -1479.00767563093 Delta-E= -0.000000000808 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00767563093 IErMin= 7 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 6.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.601D-03-0.527D-02-0.211D-01 0.177D-01 0.258D+00 Coeff-Com: 0.751D+00 Coeff: 0.296D-03-0.601D-03-0.527D-02-0.211D-01 0.177D-01 0.258D+00 Coeff: 0.751D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.02D-06 DE=-8.08D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.07D+00 9.23D-01 1.14D+00 7.85D-01 CP: 9.67D-01 8.84D-01 E= -1479.00767563104 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00767563104 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05 0.176D-02-0.156D-02-0.170D-01-0.138D-01 0.323D-01 Coeff-Com: 0.353D+00 0.646D+00 Coeff: 0.864D-05 0.176D-02-0.156D-02-0.170D-01-0.138D-01 0.323D-01 Coeff: 0.353D+00 0.646D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=3.16D-07 DE=-1.14D-10 OVMax= 8.17D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00767563 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0036 KE= 1.473737447605D+03 PE=-7.598945939551D+03 EE= 2.586525220759D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.57 (included in total energy above) Leave Link 502 at Tue Mar 6 00:55:21 2018, MaxMem= 3087007744 cpu: 11708.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 00:55:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51748298D+02 Leave Link 801 at Tue Mar 6 00:55:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 00:55:21 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 00:55:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 00:55:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 00:55:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44966 LenP2D= 97285. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Tue Mar 6 00:55:44 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 00:55:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 01:00:34 2018, MaxMem= 3087007744 cpu: 3474.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.02352468D-01-1.71319583D-01 1.62812880D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000059348 -0.000135678 -0.000119478 2 6 0.000022637 0.000117411 0.000271597 3 6 -0.001026366 -0.000629644 0.000193679 4 6 0.000599077 0.000396119 0.000179482 5 6 -0.000725160 0.000273650 0.000087179 6 6 0.000504792 0.000310523 -0.000069118 7 6 -0.000222126 0.000238417 -0.000365370 8 8 0.000002743 -0.000039812 -0.000098682 9 14 0.000071563 0.000044751 0.000017575 10 1 0.000001962 -0.000004781 0.000004452 11 6 -0.000001577 -0.000035969 -0.000081213 12 6 0.000063425 -0.000120068 0.000123313 13 6 0.000078785 -0.000028024 0.000046725 14 6 0.000044105 0.000018438 0.000015709 15 6 0.000125130 -0.000127676 0.000077234 16 6 0.000079469 -0.000009900 0.000045513 17 6 0.000157711 -0.000167410 0.000094916 18 6 0.000138261 -0.000110980 0.000072362 19 1 0.000007481 0.000007269 0.000006582 20 1 0.000004213 0.000006251 -0.000005185 21 1 0.000006229 0.000005137 -0.000002001 22 1 0.000008203 0.000020120 0.000008704 23 1 -0.000004980 0.000007029 0.000002864 24 1 -0.000004192 -0.000013034 0.000017675 25 1 -0.000008169 -0.000000395 -0.000017952 26 6 0.000008462 -0.000040108 -0.000068455 27 6 -0.000033722 -0.000168351 0.000077617 28 1 0.000013629 0.000026596 0.000050192 29 1 0.000448245 0.000696665 -0.000391597 30 1 -0.000357711 -0.000419984 -0.000342048 31 1 0.000001351 0.000007685 0.000000763 32 1 -0.000000742 -0.000007015 0.000015121 33 1 0.000004891 0.000006097 -0.000012682 34 1 0.000001570 0.000003871 0.000001721 35 1 -0.000002344 -0.000003732 -0.000004140 36 1 0.000014926 -0.000091126 -0.000024325 37 1 -0.000143665 -0.000216369 0.000115362 38 1 -0.000012931 0.000000646 -0.000003346 39 8 0.000064466 0.000081417 0.000083323 40 1 0.000018055 -0.000023978 0.000000533 41 8 -0.000004229 0.000112117 -0.000024520 42 1 -0.000002815 0.000013822 0.000019919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026366 RMS 0.000199442 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 01:00:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 300 Point Number: 299 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.451907 -0.315042 -1.288827 2 6 1.524165 -0.372968 0.542581 3 6 2.392549 0.439309 1.270109 4 6 0.709916 -1.268310 1.237307 5 6 2.451946 0.353390 2.654807 6 6 0.785185 -1.370389 2.617987 7 6 1.657484 -0.559765 3.331583 8 8 -0.330367 -0.534698 -1.257578 9 14 -1.641282 0.388807 -1.308215 10 1 1.181931 0.936445 -1.862746 11 6 1.518063 -1.967871 -2.119524 12 6 3.311816 -0.126578 -1.607964 13 6 -2.279340 0.933867 0.351151 14 6 -3.455391 0.417637 0.899478 15 6 -1.565305 1.878232 1.095206 16 6 -3.905126 0.831426 2.146934 17 6 -2.008070 2.294274 2.342517 18 6 -3.181734 1.770249 2.869198 19 1 -4.026366 -0.311911 0.337462 20 1 -0.647845 2.297211 0.693582 21 1 -4.821151 0.422774 2.555434 22 1 -1.439965 3.025306 2.904144 23 1 -3.531095 2.094184 3.841733 24 1 3.391846 0.252815 -2.634412 25 1 3.823646 0.590216 -0.969169 26 6 2.957988 -2.373815 -2.426292 27 6 3.886003 -1.530204 -1.544394 28 1 1.709179 -0.632441 4.410312 29 1 3.019890 1.160295 0.768572 30 1 0.001358 -1.875180 0.692444 31 1 3.107138 -3.442729 -2.272610 32 1 3.185105 -2.162162 -3.473701 33 1 3.859545 -1.897702 -0.513095 34 1 1.026482 -2.648709 -1.423073 35 1 0.876532 -1.918942 -2.997572 36 1 3.121185 1.004669 3.202424 37 1 0.150618 -2.076117 3.137582 38 1 4.920636 -1.592676 -1.884883 39 8 -1.219200 1.715384 -2.191791 40 1 -1.869757 2.417494 -2.263355 41 8 -2.896606 -0.423716 -1.985919 42 1 -2.689798 -1.009904 -2.717055 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10218 NET REACTION COORDINATE UP TO THIS POINT = 33.17758 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. Point Number300 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 01:00:35 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452127 -0.315730 -1.289440 2 6 0 1.522923 -0.372271 0.542072 3 6 0 2.387158 0.442708 1.269329 4 6 0 0.711922 -1.269784 1.236478 5 6 0 2.445191 0.359267 2.654279 6 6 0 0.786920 -1.371584 2.617094 7 6 0 1.654607 -0.556732 3.330777 8 8 0 -0.330289 -0.535071 -1.258687 9 14 0 -1.640834 0.389030 -1.308123 10 1 0 1.183021 0.935342 -1.864520 11 6 0 1.518049 -1.968341 -2.120603 12 6 0 3.312604 -0.128352 -1.606279 13 6 0 -2.278190 0.933361 0.351744 14 6 0 -3.454658 0.417839 0.899808 15 6 0 -1.563299 1.876611 1.096329 16 6 0 -3.903946 0.831205 2.147555 17 6 0 -2.005591 2.292207 2.343960 18 6 0 -3.179672 1.768875 2.870387 19 1 0 -4.026341 -0.310749 0.337326 20 1 0 -0.645476 2.295048 0.694904 21 1 0 -4.820344 0.423211 2.555823 22 1 0 -1.436745 3.022397 2.906029 23 1 0 -3.528660 2.092557 3.843152 24 1 0 3.394661 0.251970 -2.632080 25 1 0 3.824061 0.586955 -0.965638 26 6 0 2.957930 -2.374505 -2.427137 27 6 0 3.885585 -1.532509 -1.543447 28 1 0 1.705835 -0.628201 4.409722 29 1 0 3.009805 1.171759 0.767363 30 1 0 0.006885 -1.882164 0.690530 31 1 0 3.106471 -3.443720 -2.274956 32 1 0 3.185801 -2.161480 -3.474083 33 1 0 3.857727 -1.901102 -0.512600 34 1 0 1.026181 -2.649357 -1.424532 35 1 0 0.876631 -1.918987 -2.998739 36 1 0 3.110948 1.013448 3.201703 37 1 0 0.156442 -2.083189 3.136151 38 1 0 4.920485 -1.595527 -1.882843 39 8 0 -1.218358 1.716034 -2.190904 40 1 0 -1.868424 2.418614 -2.261524 41 8 0 -2.896744 -0.422417 -1.986015 42 1 0 -2.690367 -1.008152 -2.717575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833751 0.000000 3 C 2.827863 1.392838 0.000000 4 C 2.799712 1.394794 2.395855 0.000000 5 C 4.122464 2.418087 1.388674 2.769149 0.000000 6 C 4.101017 2.417860 2.769276 1.386394 2.397309 7 C 4.630927 2.797900 2.405219 2.404825 1.386264 8 O 1.796125 2.589137 3.838156 2.802117 4.880004 9 Si 3.172293 3.743282 4.782348 3.842150 5.691846 10 H 1.402967 2.759904 3.393176 3.834150 4.726994 11 C 1.851027 3.104400 4.249723 3.522473 5.392295 12 C 1.896542 2.806753 3.074358 4.018418 4.375217 13 C 4.262508 4.023601 4.779977 3.818033 5.285980 14 C 5.422866 5.052580 5.853545 4.507972 6.155471 15 C 4.426177 3.858684 4.206200 3.885366 4.560431 16 C 6.466523 5.785918 6.363977 5.152714 6.386787 17 C 5.653206 4.774585 4.885870 4.615103 4.862306 18 C 6.565310 5.667448 5.942366 5.200732 5.802826 19 H 5.714893 5.553381 6.524515 4.917252 6.906368 20 H 3.892778 3.440917 3.599722 3.852773 4.139882 21 H 7.394320 6.702614 7.321444 5.934044 7.266484 22 H 6.090208 5.086424 4.894468 5.082026 4.714347 23 H 7.546627 6.518513 6.659090 6.006881 6.332820 24 H 2.428663 3.737422 4.033911 4.947582 5.372020 25 H 2.558468 2.913509 2.660935 4.240542 3.880325 26 C 2.792911 3.858028 4.682556 4.437008 5.792858 27 C 2.732543 3.358230 3.749463 4.227191 4.824360 28 H 5.713357 3.880422 3.387199 3.386586 2.145535 29 H 2.978158 2.155366 1.082208 3.385479 2.130583 30 H 2.909076 2.144805 3.377239 1.081734 3.850411 31 H 3.673203 4.458370 5.308831 4.773891 6.260779 32 H 3.344411 4.700631 5.469880 5.394867 6.667795 33 H 2.983923 2.983448 3.291092 3.654302 4.139281 34 H 2.376025 3.049492 4.320881 3.013795 5.263279 35 H 2.413159 3.917571 5.106437 4.287851 6.293444 36 H 4.968779 3.393476 2.140955 3.851049 1.082062 37 H 4.938478 3.394666 3.852438 2.139847 3.381740 38 H 3.744265 4.349712 4.528613 5.248645 5.525738 39 O 3.474506 4.398272 5.156968 4.938425 6.224002 40 H 4.409948 5.210607 5.872062 5.700744 6.856625 41 O 4.405596 5.091875 6.266205 4.911717 7.118962 42 H 4.436133 5.364835 6.616771 5.222888 7.556494 6 7 8 9 10 6 C 0.000000 7 C 1.387879 0.000000 8 O 4.119416 5.000346 0.000000 9 Si 4.939745 5.768343 1.604349 0.000000 10 H 5.056053 5.425844 2.195281 2.929537 0.000000 11 C 4.830781 5.632835 2.492692 4.024408 2.934143 12 C 5.075587 5.225608 3.681971 4.989301 2.394422 13 C 4.454154 5.153825 2.923029 1.859482 4.109965 14 C 4.913460 5.741428 3.915204 2.857577 5.423780 15 C 4.288009 4.611815 3.589237 2.828479 4.146671 16 C 5.203554 5.850120 5.122521 4.154384 6.479570 17 C 4.614768 4.742079 4.876393 4.134348 5.451571 18 C 5.065619 5.384298 5.520544 4.661753 6.492088 19 H 5.430488 6.426074 4.032168 2.981248 5.791228 20 H 4.380727 4.513409 3.453323 2.938666 3.426784 21 H 5.887822 6.594379 5.969036 5.004051 7.472757 22 H 4.933076 4.748372 5.587906 4.973464 5.828988 23 H 5.668132 5.843588 6.569838 5.744695 7.491101 24 H 6.081947 6.263981 4.047332 5.208441 2.438750 25 H 5.088818 4.947093 4.313171 5.479192 2.811486 26 C 5.582419 6.177097 3.944766 5.480689 3.797622 27 C 5.190157 5.448620 4.341609 5.855681 3.673858 28 H 2.147216 1.082522 6.023731 6.702887 6.487227 29 H 3.851145 3.375697 4.263142 5.152548 3.212451 30 H 2.140280 3.382701 2.393281 3.444984 3.981195 31 H 5.797087 6.470460 4.615665 6.177511 4.800449 32 H 6.594013 7.157227 4.462743 5.873065 4.023945 33 H 4.416473 4.629537 4.467904 6.009304 4.126398 34 H 4.245550 5.233255 2.517483 4.044542 3.615004 35 H 5.643163 6.521025 2.529755 3.810874 3.086669 36 H 3.381013 2.145473 5.842526 6.580870 5.421219 37 H 1.083192 2.147661 4.684889 5.393852 5.930607 38 H 6.114405 6.239142 5.393030 6.878930 4.513787 39 O 6.055689 6.626338 2.593293 1.648857 2.546100 40 H 6.724386 7.248328 3.477901 2.253881 3.415995 41 O 5.971508 7.000080 2.669904 1.641736 4.301482 42 H 6.378268 7.460907 2.814627 2.245038 4.416787 11 12 13 14 15 11 C 0.000000 12 C 2.621168 0.000000 13 C 5.379944 6.018145 0.000000 14 C 6.288446 7.237032 1.396501 0.000000 15 C 5.884471 5.924389 1.398283 2.396639 0.000000 16 C 7.446655 8.190886 2.424553 1.389102 2.770664 17 C 7.106379 7.053133 2.426870 2.774640 1.387417 18 C 7.806750 8.111082 2.802556 2.405015 2.402406 19 H 6.287232 7.594142 2.145705 1.083534 3.380415 20 H 5.548369 5.180222 2.153534 3.384880 1.085648 21 H 8.231871 9.152713 3.403052 2.146511 3.853679 22 H 7.674979 7.269419 3.405360 3.857541 2.145660 23 H 8.804915 9.023947 3.885530 3.387245 3.384423 24 H 2.951790 1.097109 6.445831 7.708108 6.412633 25 H 3.630588 1.087967 6.252436 7.515866 5.910885 26 C 1.527151 2.417604 6.788307 7.745130 7.136407 27 C 2.475538 1.517865 6.903940 7.978254 6.948442 28 H 6.669062 6.246905 5.897298 6.328064 5.285820 29 H 4.519504 2.723261 5.309658 6.509626 4.638784 30 H 3.192728 4.390782 3.641912 4.161260 4.093719 31 H 2.173397 3.388405 7.419769 8.248587 7.840805 32 H 2.156527 2.763763 7.353244 8.359397 7.729734 33 H 2.839770 2.153122 6.814011 7.800216 6.800536 34 H 1.090978 3.408259 5.187475 5.906621 5.791764 35 H 1.088565 3.328556 5.414289 6.278495 6.093390 36 H 6.305184 4.945813 6.096843 6.982883 5.198676 37 H 5.431448 6.022739 4.772833 4.929140 4.774767 38 H 3.431048 2.194168 7.950445 9.052062 7.935405 39 O 4.589932 4.926780 2.863718 4.029746 3.309179 40 H 5.543774 5.810287 3.033654 4.063652 3.414974 41 O 4.679571 6.227895 2.772338 3.057004 4.069945 42 H 4.357648 6.168038 3.655144 3.962708 4.913044 16 17 18 19 20 16 C 0.000000 17 C 2.403508 0.000000 18 C 1.387906 1.389053 0.000000 19 H 2.143821 3.858159 3.384979 0.000000 20 H 3.856250 2.137594 3.381085 4.283491 0.000000 21 H 1.083017 3.385390 2.145126 2.467968 4.939263 22 H 3.385807 1.082906 2.147181 4.941063 2.458499 23 H 2.146368 2.146433 1.082975 4.279530 4.273783 24 H 8.743575 7.621435 8.706320 8.012821 5.618336 25 H 8.335090 6.917092 8.072441 8.008270 5.064754 26 C 8.848148 8.317338 9.105027 7.789826 6.673560 27 C 8.937978 8.027848 8.960967 8.223660 6.339631 28 H 6.222292 5.154691 5.655414 7.038681 5.279576 29 H 7.058390 5.375431 6.564213 7.203480 3.824671 30 H 4.977941 4.920291 5.313756 4.342926 4.227848 31 H 9.326282 8.964844 9.652010 8.216845 7.471990 32 H 9.530137 8.979728 9.809141 8.364630 7.205538 33 H 8.647861 7.753855 8.627764 8.087653 6.272526 34 H 7.012865 6.914639 7.460315 5.839625 5.633257 35 H 7.543330 7.388220 8.031225 6.144502 5.806712 36 H 7.095997 5.343212 6.344473 7.803784 4.694386 37 H 5.094877 4.944294 5.102812 5.335789 5.076586 38 H 10.000187 8.997270 9.976219 9.307282 7.263696 39 O 5.178565 4.638610 5.428279 4.287723 2.998556 40 H 5.109129 4.609260 5.336483 4.342816 3.201771 41 O 4.435362 5.187680 5.335396 2.585803 4.431721 42 H 5.340927 6.081153 6.259123 3.406409 5.170853 21 22 23 24 25 21 H 0.000000 22 H 4.281023 0.000000 23 H 2.472323 2.473644 0.000000 24 H 9.717509 7.854197 9.656541 0.000000 25 H 9.335590 6.971173 8.913686 1.753177 0.000000 26 C 9.651873 8.768260 10.067126 2.670413 3.414148 27 C 9.819474 8.298928 9.855333 2.147206 2.197675 28 H 6.865379 5.046164 5.926505 7.294780 5.904064 29 H 8.066607 5.269778 7.284221 3.542646 2.002074 30 H 5.665351 5.572003 6.183648 5.203009 4.838417 31 H 10.056042 9.449555 10.588039 3.724072 4.298324 32 H 10.350785 9.431137 10.803830 2.564631 3.775390 33 H 9.493501 7.997456 9.459419 3.056525 2.529191 34 H 7.711404 7.549077 8.425012 3.935171 4.302607 35 H 8.294250 8.039607 9.072517 3.344842 4.370422 36 H 7.979406 4.980442 6.757242 5.890108 4.249372 37 H 5.602430 5.353337 5.613972 7.015093 6.116026 38 H 10.893154 9.201788 10.852513 2.510526 2.608954 39 O 6.097304 5.266213 6.472179 4.859842 5.310563 40 H 5.991853 5.220585 6.334806 5.703659 6.118715 41 O 5.004360 6.158769 6.379938 6.360344 6.872351 42 H 5.864668 7.031488 7.304811 6.214723 6.931913 26 27 28 29 30 26 C 0.000000 27 C 1.533105 0.000000 28 H 7.166587 6.403851 0.000000 29 H 4.773208 3.663318 4.266963 0.000000 30 H 4.320986 4.489681 4.276827 4.283676 0.000000 31 H 1.090158 2.189715 7.387411 5.528806 4.565085 32 H 1.092429 2.147711 8.166739 5.397344 5.246669 33 H 2.167764 1.095118 5.520885 3.435076 4.034460 34 H 2.193721 3.072081 6.211725 4.831159 2.470028 35 H 2.205907 3.364676 7.565647 5.318521 3.790584 36 H 6.571567 5.440443 2.475613 2.441578 4.932116 37 H 6.235654 6.009026 2.477820 4.934321 2.458423 38 H 2.180524 1.090953 7.132046 4.281608 5.554087 39 O 5.850615 6.084609 7.590429 5.188925 4.769792 40 H 6.804051 7.016811 8.158672 5.875877 5.543293 41 O 6.187280 6.886810 7.882356 6.708935 4.210203 42 H 5.818464 6.700498 8.382680 7.027714 4.433310 31 32 33 34 35 31 H 0.000000 32 H 1.757367 0.000000 33 H 2.459666 3.047895 0.000000 34 H 2.383661 3.017058 3.067435 0.000000 35 H 2.796580 2.370025 3.881770 1.741819 0.000000 36 H 7.061173 7.392693 4.779993 6.258151 7.213656 37 H 6.311402 7.271750 5.200582 4.677267 6.179201 38 H 2.619201 2.421049 1.760795 4.060321 4.207446 39 O 6.733073 6.006520 6.454999 4.968090 4.272582 40 H 7.688740 6.927680 7.382919 5.896068 5.185904 41 O 6.726838 6.498926 7.069677 4.545752 4.183741 42 H 6.303272 6.035877 6.966836 4.263595 3.692174 36 37 38 39 40 36 H 0.000000 37 H 4.280486 0.000000 38 H 5.994481 6.937163 0.000000 39 O 6.951024 6.685932 6.981886 0.000000 40 H 7.524326 7.314452 7.895949 0.959787 0.000000 41 O 8.066380 6.190048 7.905434 2.726157 3.033942 42 H 8.531118 6.597434 7.678988 3.140921 3.553351 41 42 41 O 0.000000 42 H 0.959613 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3847004 0.2173054 0.1621060 Leave Link 202 at Tue Mar 6 01:00:35 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2059.9100084017 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033015216 Hartrees. Nuclear repulsion after empirical dispersion term = 2059.9067068801 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20524 GePol: Number of points with low weight = 221 GePol: Fraction of low-weight points (<1% of avg) = 6.34% GePol: Cavity surface area = 391.163 Ang**2 GePol: Cavity volume = 491.529 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152425858 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2059.8914642943 Hartrees. Leave Link 301 at Tue Mar 6 01:00:35 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44980 LenP2D= 97311. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.88D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 01:00:38 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 01:00:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 -0.000022 0.000012 Rot= 1.000000 0.000008 -0.000001 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46647042946 Leave Link 401 at Tue Mar 6 01:00:47 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2187 1686. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-12 for 1728 1170. E= -1479.00765358554 DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00765358554 IErMin= 1 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 3.28D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=2.45D-03 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.39D-05 CP: 1.00D+00 E= -1479.00770069131 Delta-E= -0.000047105769 Rises=F Damp=F DIIS: error= 6.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00770069131 IErMin= 2 ErrMin= 6.91D-05 ErrMax= 6.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 3.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-01 0.108D+01 Coeff: -0.820D-01 0.108D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=2.31D-04 DE=-4.71D-05 OVMax= 4.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.09D+00 E= -1479.00770351493 Delta-E= -0.000002823613 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00770351493 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-01 0.395D+00 0.660D+00 Coeff: -0.551D-01 0.395D+00 0.660D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=7.21D-05 DE=-2.82D-06 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 9.10D-01 E= -1479.00770397907 Delta-E= -0.000000464146 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00770397907 IErMin= 4 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02-0.647D-01 0.254D+00 0.815D+00 Coeff: -0.404D-02-0.647D-01 0.254D+00 0.815D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=3.38D-05 DE=-4.64D-07 OVMax= 8.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 1.09D+00 1.04D+00 9.00D-01 E= -1479.00770406674 Delta-E= -0.000000087672 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00770406674 IErMin= 5 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 7.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.598D-01 0.658D-01 0.366D+00 0.625D+00 Coeff: 0.219D-02-0.598D-01 0.658D-01 0.366D+00 0.625D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=9.77D-06 DE=-8.77D-08 OVMax= 2.46D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.09D+00 1.05D+00 9.62D-01 7.99D-01 E= -1479.00770407388 Delta-E= -0.000000007138 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00770407388 IErMin= 6 ErrMin= 6.97D-07 ErrMax= 6.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.197D-01-0.372D-02 0.643D-01 0.291D+00 0.667D+00 Coeff: 0.152D-02-0.197D-01-0.372D-02 0.643D-01 0.291D+00 0.667D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=3.72D-06 DE=-7.14D-09 OVMax= 7.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.57D-01 8.63D-01 CP: 9.10D-01 E= -1479.00770407491 Delta-E= -0.000000001028 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00770407491 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 9.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03 0.373D-03-0.718D-02-0.149D-01 0.235D-01 0.171D+00 Coeff-Com: 0.827D+00 Coeff: 0.191D-03 0.373D-03-0.718D-02-0.149D-01 0.235D-01 0.171D+00 Coeff: 0.827D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=1.14D-06 DE=-1.03D-09 OVMax= 2.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.09D+00 1.06D+00 9.61D-01 8.73D-01 CP: 9.77D-01 9.54D-01 E= -1479.00770407484 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00770407491 IErMin= 8 ErrMin= 7.61D-08 ErrMax= 7.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.189D-02-0.300D-02-0.121D-01-0.137D-01 0.168D-01 Coeff-Com: 0.360D+00 0.650D+00 Coeff: -0.431D-04 0.189D-02-0.300D-02-0.121D-01-0.137D-01 0.168D-01 Coeff: 0.360D+00 0.650D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=5.14D-07 DE= 6.82D-11 OVMax= 1.02D-06 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00770407 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0036 KE= 1.473737774034D+03 PE=-7.599379629447D+03 EE= 2.586742687043D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Tue Mar 6 01:17:08 2018, MaxMem= 3087007744 cpu: 11706.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 01:17:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51192704D+02 Leave Link 801 at Tue Mar 6 01:17:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44980 LenP2D= 97311. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Tue Mar 6 01:17:15 2018, MaxMem= 3087007744 cpu: 71.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 01:17:15 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 349 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Tue Mar 6 02:23:55 2018, MaxMem= 3087007744 cpu: 47865.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 8.68D-02 9.08D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.44D-02 2.81D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 3.97D-04 3.25D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 4.83D-06 2.39D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 4.24D-08 1.54D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.71D-10 1.54D-06. 103 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.30D-12 8.10D-08. 26 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.25D-15 4.20D-09. 17 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 4.90D-15 1.14D-08. 14 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 2.49D-14 1.05D-08. 9 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 2.41D-14 8.78D-09. 2 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 7.22D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 909 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Mar 6 07:46:34 2018, MaxMem= 3087007744 cpu: 221310.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44980 LenP2D= 97311. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 349 Leave Link 701 at Tue Mar 6 07:48:59 2018, MaxMem= 3087007744 cpu: 1731.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 07:48:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 08:46:52 2018, MaxMem= 3087007744 cpu: 41644.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.02924330D-01-1.71598313D-01 1.62877182D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000038742 -0.000167569 -0.000139937 2 6 -0.000158145 -0.000057696 -0.000410569 3 6 0.000332002 0.001749947 -0.000225990 4 6 -0.000182466 -0.000771172 -0.000169848 5 6 -0.000616642 0.000197289 -0.000248098 6 6 -0.000150862 -0.000542577 0.000135656 7 6 -0.000223080 0.000160951 0.000130558 8 8 0.000006339 -0.000026315 -0.000094247 9 14 0.000088912 0.000038820 0.000017641 10 1 -0.000006031 0.000010888 0.000008040 11 6 -0.000005060 -0.000029535 -0.000080358 12 6 0.000054967 -0.000164468 0.000160990 13 6 0.000075044 -0.000032707 0.000031793 14 6 0.000043355 0.000023387 0.000019041 15 6 0.000149610 -0.000112043 0.000082751 16 6 0.000075202 -0.000006935 0.000040670 17 6 0.000186146 -0.000142899 0.000109870 18 6 0.000150087 -0.000088431 0.000088334 19 1 -0.000000789 -0.000010080 -0.000001626 20 1 -0.000006639 0.000000446 0.000000600 21 1 -0.000004198 -0.000006718 0.000000622 22 1 -0.000012404 -0.000002345 -0.000006420 23 1 -0.000006124 -0.000000755 -0.000003055 24 1 -0.000005739 0.000028274 -0.000049641 25 1 0.000013131 0.000031086 0.000022023 26 6 -0.000017297 -0.000056265 -0.000067680 27 6 -0.000060613 -0.000191795 0.000083319 28 1 0.000007821 -0.000011015 -0.000020432 29 1 -0.000477832 -0.000815554 0.000433793 30 1 0.000162769 0.000166104 0.000145730 31 1 0.000003910 0.000007015 0.000009657 32 1 -0.000001741 0.000001732 -0.000002394 33 1 0.000002031 0.000007370 0.000009374 34 1 0.000001822 -0.000002063 0.000006999 35 1 0.000005256 0.000003898 0.000011046 36 1 0.000186266 0.000159685 0.000121657 37 1 0.000257058 0.000456385 -0.000213094 38 1 0.000025189 0.000012868 -0.000011219 39 8 0.000102579 0.000039343 0.000087817 40 1 -0.000022648 0.000021221 -0.000004244 41 8 -0.000015150 0.000139542 0.000008241 42 1 0.000005223 -0.000017314 -0.000017371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749947 RMS 0.000234675 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 08:46:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 300 Point Number: 300 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452127 -0.315730 -1.289440 2 6 1.522923 -0.372271 0.542072 3 6 2.387158 0.442708 1.269329 4 6 0.711922 -1.269784 1.236478 5 6 2.445191 0.359267 2.654279 6 6 0.786920 -1.371584 2.617094 7 6 1.654607 -0.556732 3.330777 8 8 -0.330289 -0.535071 -1.258687 9 14 -1.640834 0.389030 -1.308123 10 1 1.183021 0.935342 -1.864520 11 6 1.518049 -1.968341 -2.120603 12 6 3.312604 -0.128352 -1.606279 13 6 -2.278190 0.933361 0.351744 14 6 -3.454658 0.417839 0.899808 15 6 -1.563299 1.876611 1.096329 16 6 -3.903946 0.831205 2.147555 17 6 -2.005591 2.292207 2.343960 18 6 -3.179672 1.768875 2.870387 19 1 -4.026341 -0.310749 0.337326 20 1 -0.645476 2.295048 0.694904 21 1 -4.820344 0.423211 2.555823 22 1 -1.436745 3.022397 2.906029 23 1 -3.528660 2.092557 3.843152 24 1 3.394661 0.251970 -2.632080 25 1 3.824061 0.586955 -0.965638 26 6 2.957930 -2.374505 -2.427137 27 6 3.885585 -1.532509 -1.543447 28 1 1.705835 -0.628201 4.409722 29 1 3.009805 1.171759 0.767363 30 1 0.006885 -1.882164 0.690530 31 1 3.106471 -3.443720 -2.274956 32 1 3.185801 -2.161480 -3.474083 33 1 3.857727 -1.901102 -0.512600 34 1 1.026181 -2.649357 -1.424532 35 1 0.876631 -1.918987 -2.998739 36 1 3.110948 1.013448 3.201703 37 1 0.156442 -2.083189 3.136151 38 1 4.920485 -1.595527 -1.882843 39 8 -1.218358 1.716034 -2.190904 40 1 -1.868424 2.418614 -2.261524 41 8 -2.896744 -0.422417 -1.986015 42 1 -2.690367 -1.008152 -2.717575 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10860 NET REACTION COORDINATE UP TO THIS POINT = 33.28617 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. Point Number301 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 08:46:53 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452310 -0.316538 -1.290143 2 6 0 1.521635 -0.371790 0.541213 3 6 0 2.381430 0.448639 1.268822 4 6 0 0.713944 -1.273024 1.235339 5 6 0 2.438945 0.365119 2.653735 6 6 0 0.787845 -1.372854 2.616227 7 6 0 1.651541 -0.553858 3.330144 8 8 0 -0.330250 -0.535550 -1.259928 9 14 0 -1.640288 0.389299 -1.308026 10 1 0 1.183875 0.934528 -1.865538 11 6 0 1.518060 -1.968960 -2.121469 12 6 0 3.313242 -0.129955 -1.604955 13 6 0 -2.276896 0.932784 0.352406 14 6 0 -3.453767 0.417883 0.900203 15 6 0 -1.561207 1.874995 1.097540 16 6 0 -3.902688 0.830880 2.148207 17 6 0 -2.003085 2.290157 2.345468 18 6 0 -3.177599 1.767492 2.871602 19 1 0 -4.026018 -0.309982 0.337334 20 1 0 -0.643355 2.293304 0.696089 21 1 0 -4.819486 0.423434 2.556164 22 1 0 -1.434048 3.020058 2.907680 23 1 0 -3.526636 2.091193 3.844342 24 1 0 3.396623 0.251257 -2.630434 25 1 0 3.824316 0.584617 -0.963052 26 6 0 2.957888 -2.375386 -2.427678 27 6 0 3.885333 -1.534534 -1.542670 28 1 0 1.702755 -0.625059 4.409075 29 1 0 3.003419 1.176053 0.766883 30 1 0 0.011463 -1.887705 0.689446 31 1 0 3.106009 -3.444742 -2.276175 32 1 0 3.186393 -2.161546 -3.474318 33 1 0 3.856712 -1.903685 -0.512050 34 1 0 1.026034 -2.649939 -1.425451 35 1 0 0.876690 -1.919369 -2.999589 36 1 0 3.103434 1.020949 3.201564 37 1 0 0.158640 -2.084145 3.135607 38 1 0 4.920461 -1.597558 -1.881517 39 8 0 -1.217412 1.716791 -2.189903 40 1 0 -1.867914 2.418939 -2.261256 41 8 0 -2.896861 -0.420936 -1.986186 42 1 0 -2.690599 -1.007622 -2.717055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833501 0.000000 3 C 2.827908 1.393472 0.000000 4 C 2.799662 1.395134 2.397030 0.000000 5 C 4.122170 2.418107 1.388621 2.769655 0.000000 6 C 4.100859 2.417904 2.769991 1.386463 2.397517 7 C 4.630666 2.797885 2.405574 2.405098 1.386381 8 O 1.796218 2.588514 3.836197 2.803670 4.878156 9 Si 3.172174 3.741216 4.776807 3.843752 5.686499 10 H 1.402962 2.759166 3.390344 3.835304 4.724749 11 C 1.850925 3.104970 4.252559 3.521234 5.394305 12 C 1.896573 2.806132 3.075977 4.016245 4.375607 13 C 4.262130 4.020746 4.772234 3.819722 5.278022 14 C 5.422783 5.050453 5.846909 4.510132 6.148309 15 C 4.425509 3.855056 4.196215 3.886557 4.550020 16 C 6.466438 5.783781 6.356852 5.154903 6.378777 17 C 5.652635 4.771262 4.875893 4.616372 4.851023 18 C 6.565010 5.664807 5.933893 5.202519 5.793072 19 H 5.714963 5.551742 6.519092 4.919461 6.900523 20 H 3.892069 3.437134 3.588890 3.853796 4.129267 21 H 7.394393 6.700911 7.315126 5.936446 7.259320 22 H 6.089799 5.083390 4.884253 5.083419 4.702474 23 H 7.546523 6.516286 6.651055 6.008941 6.323371 24 H 2.428811 3.736725 4.034076 4.946150 5.371457 25 H 2.558414 2.912022 2.661141 4.237708 3.879251 26 C 2.792778 3.858956 4.687380 4.434882 5.796588 27 C 2.732561 3.358811 3.754888 4.224149 4.828099 28 H 5.713055 3.880374 3.387420 3.386770 2.145610 29 H 2.977436 2.154630 1.080715 3.385133 2.129896 30 H 2.909188 2.144898 3.378005 1.081347 3.850495 31 H 3.673233 4.459928 5.315113 4.771694 6.266102 32 H 3.343907 4.700972 5.473427 5.392897 6.670514 33 H 2.984228 2.984736 3.298695 3.650766 4.144844 34 H 2.375875 3.050140 4.324048 3.012158 5.265610 35 H 2.413009 3.917683 5.107938 4.287057 6.294410 36 H 4.968955 3.394005 2.141102 3.852014 1.082485 37 H 4.938145 3.394229 3.852359 2.139462 3.380958 38 H 3.744170 4.350190 4.534119 5.245465 5.529786 39 O 3.474393 4.395855 5.150015 4.939778 6.217459 40 H 4.410190 5.208746 5.865190 5.702872 6.850134 41 O 4.405753 5.090507 6.261916 4.913469 7.114602 42 H 4.435918 5.363162 6.613122 5.223290 7.552617 6 7 8 9 10 6 C 0.000000 7 C 1.387949 0.000000 8 O 4.120169 4.999659 0.000000 9 Si 4.939714 5.765267 1.604325 0.000000 10 H 5.056389 5.424861 2.195556 2.929846 0.000000 11 C 4.830561 5.633863 2.492623 4.024704 2.933841 12 C 5.073540 5.224571 3.682198 4.989514 2.394834 13 C 4.453480 5.148752 2.923193 1.859484 4.110501 14 C 4.913527 5.736991 3.915553 2.857585 5.424386 15 C 4.286371 4.604954 3.589378 2.828479 4.147263 16 C 5.203516 5.844992 5.122971 4.154394 6.480279 17 C 4.613052 4.734374 4.876667 4.134356 5.452249 18 C 5.064754 5.377688 5.520954 4.661762 6.492825 19 H 5.431052 6.422699 4.032472 2.981260 5.791756 20 H 4.379038 4.506786 3.453469 2.938637 3.427386 21 H 5.888328 6.590017 5.969543 5.004041 7.473487 22 H 4.931473 4.740487 5.588351 4.973490 5.829800 23 H 5.667683 5.837312 6.570406 5.744706 7.491964 24 H 6.080371 6.262748 4.048077 5.209443 2.438888 25 H 5.085577 4.944554 4.313158 5.478965 2.812267 26 C 5.581679 6.178756 3.944679 5.480906 3.797190 27 C 5.188160 5.449391 4.341550 5.855654 3.674015 28 H 2.147222 1.082490 6.023181 6.700008 6.486317 29 H 3.850425 3.374978 4.260387 5.146673 3.209161 30 H 2.140170 3.382645 2.396904 3.450061 3.983402 31 H 5.796741 6.473291 4.615629 6.177744 4.800128 32 H 6.593164 7.158291 4.462529 5.873371 4.022925 33 H 4.414277 4.631119 4.467859 6.009023 4.126916 34 H 4.245332 5.234548 2.517449 4.044754 3.614830 35 H 5.643046 6.521544 2.529443 3.811367 3.086287 36 H 3.381547 2.145820 5.841042 6.575582 5.419196 37 H 1.082399 2.146712 4.685924 5.394436 5.930847 38 H 6.112177 6.239916 5.392977 6.878948 4.513734 39 O 6.055233 6.622512 2.593251 1.648868 2.546238 40 H 6.724625 7.244849 3.477940 2.253863 3.416648 41 O 5.972052 6.997784 2.669846 1.641754 4.301656 42 H 6.377842 7.458465 2.813773 2.244973 4.416852 11 12 13 14 15 11 C 0.000000 12 C 2.621336 0.000000 13 C 5.379765 6.017501 0.000000 14 C 6.288607 7.236597 1.396506 0.000000 15 C 5.883868 5.923137 1.398284 2.396643 0.000000 16 C 7.446727 8.190181 2.424558 1.389105 2.770669 17 C 7.105777 7.051674 2.426877 2.774650 1.387422 18 C 7.806474 8.109925 2.802561 2.405021 2.402410 19 H 6.287664 7.594052 2.145721 1.083550 3.380433 20 H 5.547724 5.178961 2.153507 3.384861 1.085633 21 H 8.232149 9.152180 3.403049 2.146492 3.853698 22 H 7.674476 7.267958 3.405367 3.857531 2.145680 23 H 8.804811 9.022874 3.885534 3.387216 3.384460 24 H 2.952526 1.097216 6.445978 7.708501 6.412051 25 H 3.630634 1.088049 6.251115 7.514653 5.908890 26 C 1.527105 2.417666 6.787918 7.745093 7.135484 27 C 2.475423 1.517897 6.903046 7.977590 6.946971 28 H 6.669946 6.245586 5.892458 6.323735 5.279203 29 H 4.521059 2.725300 5.302141 6.502911 4.629651 30 H 3.190247 4.388131 3.647649 4.167490 4.098505 31 H 2.173350 3.388406 7.419423 8.248631 7.839928 32 H 2.156531 2.763688 7.352974 8.359521 7.728859 33 H 2.839680 2.153118 6.812781 7.799181 6.798754 34 H 1.090992 3.407912 5.187102 5.906675 5.790884 35 H 1.088536 3.329233 5.414403 6.278852 6.093194 36 H 6.307744 4.946839 6.088795 6.975445 5.187985 37 H 5.431218 6.020240 4.772829 4.930178 4.773508 38 H 3.431013 2.193969 7.949528 9.051390 7.933816 39 O 4.590453 4.927419 2.863653 4.029541 3.309155 40 H 5.544188 5.811365 3.034329 4.063739 3.416351 41 O 4.680406 6.228594 2.772350 3.056959 4.069967 42 H 4.357948 6.168725 3.654848 3.962201 4.912854 16 17 18 19 20 16 C 0.000000 17 C 2.403517 0.000000 18 C 1.387911 1.389057 0.000000 19 H 2.143837 3.858184 3.385000 0.000000 20 H 3.856240 2.137599 3.381084 4.283481 0.000000 21 H 1.083032 3.385434 2.145177 2.467934 4.939267 22 H 3.385776 1.082885 2.147136 4.941068 2.458557 23 H 2.146317 2.146489 1.082974 4.279501 4.273834 24 H 8.743644 7.620601 8.705846 8.013628 5.617573 25 H 8.333497 6.914750 8.070352 8.007437 5.062849 26 C 8.847959 8.316338 9.104395 7.790130 6.672596 27 C 8.937059 8.026166 8.959586 8.223346 6.338249 28 H 6.217095 5.146864 5.648538 7.035424 5.273266 29 H 7.051349 5.366399 6.556266 7.197624 3.814737 30 H 4.983901 4.924972 5.319059 4.349074 4.231981 31 H 9.326196 8.963900 9.651462 8.217235 7.471094 32 H 9.530082 8.978766 9.808589 8.365156 7.204508 33 H 8.646566 7.751834 8.626017 8.086950 6.270958 34 H 7.012805 6.913750 7.459819 5.840037 5.632357 35 H 7.543615 7.388021 8.031257 6.145057 5.806478 36 H 7.087413 5.331071 6.333844 7.797709 4.683451 37 H 5.095754 4.942863 5.102480 5.337541 5.075086 38 H 9.999197 8.995400 9.974682 9.307021 7.262156 39 O 5.178296 4.638494 5.428050 4.287540 2.998476 40 H 5.109364 4.610506 5.337217 4.342476 3.203313 41 O 4.435306 5.187686 5.335366 2.585740 4.431702 42 H 5.340414 6.080885 6.258714 3.405780 5.170771 21 22 23 24 25 21 H 0.000000 22 H 4.281029 0.000000 23 H 2.472304 2.473671 0.000000 24 H 9.717761 7.853174 9.656065 0.000000 25 H 9.334140 6.968811 8.911639 1.753343 0.000000 26 C 9.651923 8.767324 10.066659 2.670740 3.414300 27 C 9.818755 8.297333 9.854090 2.147352 2.197836 28 H 6.860921 5.037916 5.919754 7.293271 5.901193 29 H 8.060137 5.260654 7.276665 3.542826 2.004081 30 H 5.671337 5.576397 6.188954 5.201544 4.835387 31 H 10.056230 9.448710 10.587695 3.724294 4.298371 32 H 10.350986 9.430132 10.803394 2.564753 3.775555 33 H 9.492408 7.995620 9.457855 3.056633 2.529052 34 H 7.711613 7.548304 8.424717 3.935558 4.301924 35 H 8.294669 8.039482 9.072667 3.346335 4.371033 36 H 7.971588 4.967047 6.746585 5.889871 4.249009 37 H 5.604056 5.351775 5.614002 7.013263 6.112158 38 H 10.892382 9.199922 10.851073 2.510195 2.609023 39 O 6.096955 5.266003 6.471847 4.861191 5.310933 40 H 5.991774 5.221827 6.335384 5.705303 6.119767 41 O 5.004237 6.158748 6.379848 6.361983 6.872566 42 H 5.864035 7.031270 7.304351 6.216635 6.932234 26 27 28 29 30 26 C 0.000000 27 C 1.533110 0.000000 28 H 7.167998 6.404222 0.000000 29 H 4.777029 3.668663 4.266297 0.000000 30 H 4.316910 4.484856 4.276726 4.283037 0.000000 31 H 1.090145 2.189582 7.390014 5.533757 4.560207 32 H 1.092427 2.147772 8.167610 5.400077 5.243290 33 H 2.167952 1.095111 5.521945 3.442174 4.028620 34 H 2.193604 3.071394 6.212872 4.832659 2.466403 35 H 2.205996 3.364914 7.566104 5.318921 3.789274 36 H 6.576065 5.445145 2.475747 2.441666 4.932675 37 H 6.234641 6.006379 2.476882 4.932799 2.458446 38 H 2.180596 1.090999 7.132386 4.287422 5.549080 39 O 5.851118 6.085067 7.586709 5.181737 4.774220 40 H 6.804529 7.017561 8.155299 5.868924 5.548502 41 O 6.188123 6.887304 7.880196 6.703959 4.215301 42 H 5.818928 6.700724 8.380313 7.023397 4.436207 31 32 33 34 35 31 H 0.000000 32 H 1.757441 0.000000 33 H 2.459786 3.048090 0.000000 34 H 2.383640 3.017206 3.066583 0.000000 35 H 2.796418 2.370389 3.881833 1.741823 0.000000 36 H 7.067391 7.396117 4.786631 6.261012 7.215133 37 H 6.310752 7.270790 5.197470 4.677151 6.179270 38 H 2.619175 2.421176 1.760885 4.059811 4.207818 39 O 6.733561 6.007056 6.455213 4.968478 4.273467 40 H 7.689141 6.928086 7.383504 5.896357 5.186415 41 O 6.727700 6.500018 7.069820 4.546645 4.184731 42 H 6.303539 6.036888 6.966509 4.263661 3.692785 36 37 38 39 40 36 H 0.000000 37 H 4.279926 0.000000 38 H 5.999656 6.934207 0.000000 39 O 6.944193 6.685932 6.982371 0.000000 40 H 7.517384 7.315108 7.896739 0.959820 0.000000 41 O 8.061967 6.191535 7.906068 2.726156 3.033032 42 H 8.527365 6.597781 7.679478 3.141750 3.553292 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3848069 0.2173819 0.1621794 Leave Link 202 at Tue Mar 6 08:46:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2060.0697158264 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033021499 Hartrees. Nuclear repulsion after empirical dispersion term = 2060.0664136765 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3489 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.63D-10 GePol: Maximum weight of points = 0.20522 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 391.127 Ang**2 GePol: Cavity volume = 491.547 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152390817 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2060.0511745948 Hartrees. Leave Link 301 at Tue Mar 6 08:46:54 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44985 LenP2D= 97324. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.86D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 08:46:56 2018, MaxMem= 3087007744 cpu: 32.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 08:46:57 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000030 0.000026 Rot= 1.000000 0.000019 -0.000002 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46646244630 Leave Link 401 at Tue Mar 6 08:47:05 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 2007 1792. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 8.09D-13 for 1729 1171. E= -1479.00770235269 DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00770235269 IErMin= 1 ErrMin= 2.20D-04 ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=1.05D-03 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 E= -1479.00773669377 Delta-E= -0.000034341081 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00773669377 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-01 0.109D+01 Coeff: -0.892D-01 0.109D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.63D-04 DE=-3.43D-05 OVMax= 3.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.08D+00 E= -1479.00773861118 Delta-E= -0.000001917408 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00773861118 IErMin= 3 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 8.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.399D+00 0.652D+00 Coeff: -0.504D-01 0.399D+00 0.652D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=7.30D-05 DE=-1.92D-06 OVMax= 2.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.44D-07 CP: 1.00D+00 1.08D+00 8.07D-01 E= -1479.00773888171 Delta-E= -0.000000270528 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00773888171 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03-0.908D-01 0.305D+00 0.786D+00 Coeff: -0.503D-03-0.908D-01 0.305D+00 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=2.77D-05 DE=-2.71D-07 OVMax= 8.22D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.08D+00 9.85D-01 7.90D-01 E= -1479.00773895921 Delta-E= -0.000000077504 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00773895921 IErMin= 5 ErrMin= 3.01D-06 ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 6.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.721D-01 0.111D+00 0.393D+00 0.566D+00 Coeff: 0.297D-02-0.721D-01 0.111D+00 0.393D+00 0.566D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.45D-06 DE=-7.75D-08 OVMax= 2.76D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.80D-08 CP: 1.00D+00 1.08D+00 9.88D-01 8.64D-01 7.66D-01 E= -1479.00773896660 Delta-E= -0.000000007387 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00773896660 IErMin= 6 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.143D-01 0.850D-03 0.374D-01 0.185D+00 0.790D+00 Coeff: 0.111D-02-0.143D-01 0.850D-03 0.374D-01 0.185D+00 0.790D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.88D-06 DE=-7.39D-09 OVMax= 6.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-08 CP: 1.00D+00 1.08D+00 9.94D-01 8.65D-01 8.03D-01 CP: 9.80D-01 E= -1479.00773896699 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00773896699 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-04 0.269D-02-0.105D-01-0.273D-01 0.429D-02 0.252D+00 Coeff-Com: 0.779D+00 Coeff: 0.667D-04 0.269D-02-0.105D-01-0.273D-01 0.429D-02 0.252D+00 Coeff: 0.779D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=6.90D-07 DE=-3.93D-10 OVMax= 1.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.02D-09 CP: 1.00D+00 1.08D+00 9.95D-01 8.65D-01 8.19D-01 CP: 1.03D+00 9.21D-01 E= -1479.00773896690 Delta-E= 0.000000000088 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00773896699 IErMin= 8 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.237D-02-0.467D-02-0.152D-01-0.125D-01 0.491D-01 Coeff-Com: 0.337D+00 0.644D+00 Coeff: -0.560D-04 0.237D-02-0.467D-02-0.152D-01-0.125D-01 0.491D-01 Coeff: 0.337D+00 0.644D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=2.44D-07 DE= 8.78D-11 OVMax= 5.83D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00773897 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0036 KE= 1.473737798589D+03 PE=-7.599699872566D+03 EE= 2.586903160415D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Tue Mar 6 09:03:27 2018, MaxMem= 3087007744 cpu: 11720.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 09:03:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51472984D+02 Leave Link 801 at Tue Mar 6 09:03:27 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 09:03:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 09:03:28 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 09:03:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 09:03:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44985 LenP2D= 97324. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 09:03:51 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 09:03:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 09:08:40 2018, MaxMem= 3087007744 cpu: 3465.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.04145554D-01-1.73474477D-01 1.61926165D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000024237 -0.000119951 -0.000109897 2 6 -0.000070568 0.000031382 -0.000037602 3 6 -0.000337640 0.000277754 -0.000040115 4 6 0.000118260 -0.000143203 -0.000062965 5 6 -0.000385069 0.000350565 -0.000029443 6 6 0.000065930 -0.000064685 -0.000050303 7 6 -0.000187437 0.000174722 -0.000047119 8 8 0.000003117 -0.000038931 -0.000097770 9 14 0.000070282 0.000036547 0.000010690 10 1 0.000004323 -0.000005571 -0.000007820 11 6 0.000002071 -0.000039373 -0.000048071 12 6 0.000041477 -0.000093208 0.000080070 13 6 0.000077863 -0.000033403 0.000039713 14 6 0.000054695 0.000002866 0.000024411 15 6 0.000123525 -0.000095639 0.000071627 16 6 0.000078024 -0.000020453 0.000039184 17 6 0.000149199 -0.000122984 0.000087350 18 6 0.000124179 -0.000082800 0.000070625 19 1 0.000001443 0.000004244 0.000000017 20 1 0.000013026 -0.000011281 0.000007293 21 1 0.000005058 0.000000924 0.000001995 22 1 0.000015685 -0.000014271 0.000009566 23 1 0.000011777 -0.000008391 0.000007085 24 1 0.000012445 -0.000002740 0.000010173 25 1 0.000000498 -0.000014343 0.000015585 26 6 -0.000000738 -0.000052181 -0.000031027 27 6 -0.000015513 -0.000120168 0.000045878 28 1 -0.000019081 0.000019274 -0.000003202 29 1 -0.000039575 0.000039200 -0.000007169 30 1 0.000027556 -0.000027454 -0.000005229 31 1 -0.000002151 -0.000005334 -0.000007364 32 1 0.000002817 0.000000016 -0.000000586 33 1 -0.000006638 -0.000013856 0.000002017 34 1 -0.000001055 -0.000003628 -0.000005340 35 1 0.000001060 -0.000001976 -0.000004334 36 1 -0.000049378 0.000044625 -0.000001608 37 1 0.000018057 -0.000017905 -0.000003605 38 1 -0.000000135 -0.000011879 0.000008114 39 8 0.000075470 0.000059218 0.000077600 40 1 0.000004982 0.000003159 0.000004789 41 8 -0.000010000 0.000116105 -0.000014691 42 1 -0.000002081 0.000005007 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385069 RMS 0.000081637 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 09:08:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 300 Point Number: 301 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452310 -0.316538 -1.290143 2 6 1.521635 -0.371790 0.541213 3 6 2.381430 0.448639 1.268822 4 6 0.713944 -1.273024 1.235339 5 6 2.438945 0.365119 2.653735 6 6 0.787845 -1.372854 2.616227 7 6 1.651541 -0.553858 3.330144 8 8 -0.330250 -0.535550 -1.259928 9 14 -1.640288 0.389299 -1.308026 10 1 1.183875 0.934528 -1.865538 11 6 1.518060 -1.968960 -2.121469 12 6 3.313242 -0.129955 -1.604955 13 6 -2.276896 0.932784 0.352406 14 6 -3.453767 0.417883 0.900203 15 6 -1.561207 1.874995 1.097540 16 6 -3.902688 0.830880 2.148207 17 6 -2.003085 2.290157 2.345468 18 6 -3.177599 1.767492 2.871602 19 1 -4.026018 -0.309982 0.337334 20 1 -0.643355 2.293304 0.696089 21 1 -4.819486 0.423434 2.556164 22 1 -1.434048 3.020058 2.907680 23 1 -3.526636 2.091193 3.844342 24 1 3.396623 0.251257 -2.630434 25 1 3.824316 0.584617 -0.963052 26 6 2.957888 -2.375386 -2.427678 27 6 3.885333 -1.534534 -1.542670 28 1 1.702755 -0.625059 4.409075 29 1 3.003419 1.176053 0.766883 30 1 0.011463 -1.887705 0.689446 31 1 3.106009 -3.444742 -2.276175 32 1 3.186393 -2.161546 -3.474318 33 1 3.856712 -1.903685 -0.512050 34 1 1.026034 -2.649939 -1.425451 35 1 0.876690 -1.919369 -2.999589 36 1 3.103434 1.020949 3.201564 37 1 0.158640 -2.084145 3.135607 38 1 4.920461 -1.597558 -1.881517 39 8 -1.217412 1.716791 -2.189903 40 1 -1.867914 2.418939 -2.261256 41 8 -2.896861 -0.420936 -1.986186 42 1 -2.690599 -1.007622 -2.717055 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10710 NET REACTION COORDINATE UP TO THIS POINT = 33.39327 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. Point Number302 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 09:08:40 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452469 -0.317352 -1.290897 2 6 0 1.520372 -0.371291 0.540416 3 6 0 2.375778 0.453585 1.268149 4 6 0 0.715898 -1.275539 1.234278 5 6 0 2.432260 0.371339 2.653188 6 6 0 0.788905 -1.374085 2.615305 7 6 0 1.648293 -0.550722 3.329437 8 8 0 -0.330219 -0.536055 -1.261197 9 14 0 -1.639767 0.389560 -1.307953 10 1 0 1.184783 0.933407 -1.867237 11 6 0 1.518099 -1.969659 -2.122314 12 6 0 3.313967 -0.131585 -1.603501 13 6 0 -2.275561 0.932204 0.353068 14 6 0 -3.452823 0.417933 0.900612 15 6 0 -1.559014 1.873298 1.098775 16 6 0 -3.901327 0.830507 2.148903 17 6 0 -2.000449 2.288004 2.347012 18 6 0 -3.175401 1.766033 2.872859 19 1 0 -4.025720 -0.309082 0.337303 20 1 0 -0.640779 2.291016 0.697574 21 1 0 -4.818453 0.423581 2.556638 22 1 0 -1.430737 3.017029 2.909680 23 1 0 -3.524115 2.089414 3.845822 24 1 0 3.399307 0.250787 -2.628376 25 1 0 3.824542 0.581639 -0.959664 26 6 0 2.957888 -2.376272 -2.428253 27 6 0 3.885046 -1.536636 -1.541840 28 1 0 1.698781 -0.620924 4.408467 29 1 0 2.994882 1.183454 0.766054 30 1 0 0.016519 -1.893579 0.688123 31 1 0 3.105561 -3.445839 -2.277780 32 1 0 3.187002 -2.161421 -3.474558 33 1 0 3.855267 -1.906584 -0.511531 34 1 0 1.025845 -2.650699 -1.426511 35 1 0 0.876848 -1.919820 -3.000504 36 1 0 3.093227 1.030546 3.201260 37 1 0 0.162360 -2.087777 3.134624 38 1 0 4.920455 -1.600024 -1.879765 39 8 0 -1.216432 1.717544 -2.188901 40 1 0 -1.866737 2.419912 -2.259853 41 8 0 -2.897012 -0.419432 -1.986366 42 1 0 -2.691071 -1.006419 -2.717083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833365 0.000000 3 C 2.827642 1.393462 0.000000 4 C 2.799494 1.395094 2.397127 0.000000 5 C 4.121904 2.418025 1.388628 2.769731 0.000000 6 C 4.100660 2.417810 2.770085 1.386462 2.397614 7 C 4.630367 2.797713 2.405572 2.405080 1.386403 8 O 1.796300 2.587981 3.833980 2.805102 4.876174 9 Si 3.172056 3.739230 4.771269 3.845082 5.680878 10 H 1.402933 2.758922 3.388118 3.836495 4.722961 11 C 1.850859 3.105626 4.254758 3.520232 5.396423 12 C 1.896682 2.805498 3.077174 4.013923 4.376042 13 C 4.261716 4.017873 4.764599 3.820928 5.269602 14 C 5.422660 5.048295 5.840286 4.511919 6.140676 15 C 4.424761 3.851307 4.186509 3.886999 4.538981 16 C 6.466292 5.781554 6.349790 5.156621 6.370201 17 C 5.651982 4.767789 4.866250 4.616877 4.839035 18 C 6.564643 5.662042 5.925639 5.203683 5.782671 19 H 5.715038 5.550158 6.513625 4.921539 6.894331 20 H 3.890924 3.432659 3.577893 3.853432 4.117421 21 H 7.394388 6.699080 7.308766 5.938408 7.251545 22 H 6.088992 5.079682 4.873953 5.083419 4.689159 23 H 7.546178 6.513649 6.642971 6.010057 6.312889 24 H 2.429363 3.736123 4.033812 4.944739 5.370719 25 H 2.558248 2.909900 2.660539 4.233930 3.877548 26 C 2.792672 3.859973 4.691517 4.433087 5.800577 27 C 2.732591 3.359389 3.759642 4.221196 4.832102 28 H 5.712756 3.880202 3.387402 3.386747 2.145596 29 H 2.976996 2.154606 1.080786 3.385210 2.130106 30 H 2.909118 2.144936 3.378123 1.081383 3.850602 31 H 3.673430 4.461827 5.320875 4.770245 6.272051 32 H 3.343287 4.701301 5.476277 5.391129 6.673363 33 H 2.984377 2.985875 3.305533 3.647149 4.150822 34 H 2.375902 3.051075 4.326673 3.011134 5.268269 35 H 2.412882 3.917930 5.108938 4.286535 6.295471 36 H 4.968741 3.393981 2.141152 3.852108 1.082503 37 H 4.938018 3.394177 3.852463 2.139498 3.381047 38 H 3.744187 4.350589 4.538949 5.242218 5.533990 39 O 3.474226 4.393461 5.143225 4.940709 6.210560 40 H 4.410059 5.206230 5.857659 5.703974 6.842222 41 O 4.405914 5.089226 6.257502 4.915138 7.109987 42 H 4.435961 5.361990 6.609587 5.224282 7.548944 6 7 8 9 10 6 C 0.000000 7 C 1.387969 0.000000 8 O 4.120923 4.998865 0.000000 9 Si 4.939721 5.762019 1.604326 0.000000 10 H 5.057116 5.424288 2.195868 2.930299 0.000000 11 C 4.830265 5.634884 2.492594 4.025073 2.933250 12 C 5.071298 5.223411 3.682508 4.989832 2.395243 13 C 4.452823 5.143391 2.923353 1.859486 4.111415 14 C 4.913629 5.732265 3.915886 2.857575 5.425319 15 C 4.284633 4.597667 3.589483 2.828488 4.148378 16 C 5.203463 5.839498 5.123386 4.154388 6.481395 17 C 4.611222 4.726186 4.876899 4.134362 5.453487 18 C 5.063832 5.370646 5.521330 4.661763 6.494072 19 H 5.431771 6.419165 4.032796 2.981231 5.792505 20 H 4.376602 4.499114 3.453340 2.938648 3.428415 21 H 5.888761 6.585233 5.970009 5.004025 7.474586 22 H 4.929031 4.731328 5.588538 4.973501 5.831068 23 H 5.666757 5.830161 6.570822 5.744708 7.493271 24 H 6.078700 6.261309 4.049403 5.211050 2.439143 25 H 5.081373 4.941123 4.313028 5.478766 2.813496 26 C 5.580891 6.180507 3.944625 5.481180 3.796395 27 C 5.185977 5.450177 4.341472 5.855637 3.674019 28 H 2.147220 1.082489 6.022386 6.696599 6.485723 29 H 3.850593 3.375145 4.257083 5.139236 3.205184 30 H 2.140207 3.382675 2.400614 3.455478 3.985794 31 H 5.796667 6.476590 4.615721 6.178106 4.799556 32 H 6.592207 7.159352 4.462244 5.873617 4.021234 33 H 4.411715 4.632724 4.467510 6.008491 4.127345 34 H 4.245252 5.236066 2.517531 4.045086 3.614598 35 H 5.642949 6.522094 2.529230 3.811996 3.085454 36 H 3.381640 2.145849 5.838471 6.568492 5.416756 37 H 1.082408 2.146739 4.687614 5.396420 5.932244 38 H 6.109534 6.240502 5.392980 6.879093 4.513721 39 O 6.054745 6.618439 2.593205 1.648886 2.546404 40 H 6.724137 7.240184 3.477922 2.253877 3.416960 41 O 5.972664 6.995341 2.669811 1.641760 4.301792 42 H 6.378069 7.456416 2.813266 2.244915 4.416719 11 12 13 14 15 11 C 0.000000 12 C 2.621607 0.000000 13 C 5.379607 6.016862 0.000000 14 C 6.288779 7.236159 1.396504 0.000000 15 C 5.883226 5.921807 1.398277 2.396637 0.000000 16 C 7.446771 8.189421 2.424557 1.389102 2.770670 17 C 7.105120 7.050105 2.426869 2.774640 1.387422 18 C 7.806156 8.108677 2.802557 2.405014 2.402413 19 H 6.288175 7.594025 2.145715 1.083549 3.380423 20 H 5.546699 5.177254 2.153501 3.384857 1.085636 21 H 8.232380 9.151570 3.403045 2.146486 3.853699 22 H 7.673568 7.266002 3.405361 3.857522 2.145682 23 H 8.804467 9.021492 3.885531 3.387210 3.384464 24 H 2.953883 1.097205 6.446508 7.709304 6.411641 25 H 3.630504 1.088073 6.249594 7.513153 5.906626 26 C 1.527065 2.417773 6.787544 7.745072 7.134506 27 C 2.475257 1.517927 6.902095 7.976855 6.945378 28 H 6.671044 6.244360 5.886753 6.318488 5.271474 29 H 4.523901 2.728724 5.292566 6.494384 4.617852 30 H 3.187332 4.385125 3.653894 4.174275 4.103694 31 H 2.173319 3.388564 7.419239 8.248837 7.839172 32 H 2.156519 2.763549 7.352607 8.359572 7.727807 33 H 2.839182 2.153143 6.811262 7.797801 6.796693 34 H 1.090995 3.407751 5.186847 5.906816 5.790088 35 H 1.088533 3.330008 5.414626 6.279319 6.093050 36 H 6.310522 4.948232 6.078301 6.965561 5.174361 37 H 5.430227 6.017403 4.775018 4.933451 4.774717 38 H 3.430960 2.193955 7.948608 9.050659 7.932161 39 O 4.591030 4.928133 2.863585 4.029332 3.309144 40 H 5.544760 5.812111 3.034431 4.063512 3.416703 41 O 4.681334 6.229422 2.772377 3.056918 4.070006 42 H 4.358749 6.169755 3.654686 3.961913 4.912748 16 17 18 19 20 16 C 0.000000 17 C 2.403514 0.000000 18 C 1.387908 1.389058 0.000000 19 H 2.143836 3.858174 3.384994 0.000000 20 H 3.856243 2.137605 3.381091 4.283471 0.000000 21 H 1.083032 3.385435 2.145180 2.467928 4.939271 22 H 3.385774 1.082886 2.147137 4.941059 2.458565 23 H 2.146315 2.146492 1.082975 4.279497 4.273843 24 H 8.744010 7.619848 8.705534 8.014968 5.616651 25 H 8.331517 6.912041 8.067851 8.006380 5.060385 26 C 8.847746 8.315270 9.103719 7.790529 6.671190 27 C 8.936025 8.024343 8.958074 8.223033 6.336322 28 H 6.210756 5.137680 5.640328 7.031467 5.265326 29 H 7.042339 5.354698 6.546023 7.190295 3.801239 30 H 4.990395 4.930081 5.324864 4.355847 4.235913 31 H 9.326261 8.963091 9.651071 8.217851 7.469893 32 H 9.529918 8.977622 9.807892 8.365691 7.202970 33 H 8.644901 7.749531 8.623949 8.085943 6.268669 34 H 7.012803 6.912938 7.459395 5.840592 5.631156 35 H 7.543981 7.387865 8.031352 6.145779 5.806041 36 H 7.076104 5.315681 6.320164 7.789496 4.669049 37 H 5.099175 4.944242 5.104999 5.341233 5.075241 38 H 9.998073 8.993403 9.972996 9.306769 7.260178 39 O 5.178033 4.638384 5.427828 4.287308 2.998664 40 H 5.109099 4.610692 5.337124 4.342100 3.204054 41 O 4.435250 5.187697 5.335337 2.585652 4.431777 42 H 5.340115 6.080726 6.258475 3.405413 5.170750 21 22 23 24 25 21 H 0.000000 22 H 4.281031 0.000000 23 H 2.472308 2.473674 0.000000 24 H 9.718323 7.851845 9.655545 0.000000 25 H 9.332242 6.965695 8.908920 1.753535 0.000000 26 C 9.651932 8.765914 10.065919 2.671393 3.414247 27 C 9.817885 8.295145 9.852451 2.147414 2.197653 28 H 6.855261 5.027420 5.911103 7.291695 5.897614 29 H 8.051821 5.248165 7.266572 3.543385 2.007142 30 H 5.677811 5.580675 6.194464 5.200069 4.831454 31 H 10.056541 9.447561 10.587263 3.724816 4.298249 32 H 10.351080 9.428592 10.802622 2.565121 3.775649 33 H 9.490877 7.993027 9.455676 3.056662 2.528443 34 H 7.711841 7.547217 8.424269 3.936550 4.301008 35 H 8.295168 8.039135 9.072740 3.348554 4.371639 36 H 7.961069 4.949483 6.732449 5.889512 4.248485 37 H 5.607984 5.352345 5.616478 7.011339 6.107418 38 H 10.891417 9.197478 10.849196 2.509942 2.609073 39 O 6.096641 5.265939 6.471597 4.863081 5.311565 40 H 5.991373 5.222137 6.335251 5.707200 6.120490 41 O 5.004147 6.158773 6.379810 6.364354 6.872812 42 H 5.863683 7.031147 7.304099 6.219416 6.932797 26 27 28 29 30 26 C 0.000000 27 C 1.533081 0.000000 28 H 7.169891 6.405032 0.000000 29 H 4.782950 3.676636 4.266478 0.000000 30 H 4.312359 4.479469 4.276753 4.283089 0.000000 31 H 1.090148 2.189580 7.393583 5.541438 4.555028 32 H 1.092433 2.147795 8.168844 5.404432 5.239429 33 H 2.167884 1.095119 5.523561 3.452654 4.021856 34 H 2.193533 3.070744 6.214483 4.835823 2.462448 35 H 2.206025 3.365083 7.566740 5.320088 3.787720 36 H 6.581499 5.451091 2.475718 2.441983 4.932797 37 H 6.232480 6.002621 2.476877 4.932977 2.458526 38 H 2.180612 1.091001 7.132999 4.296037 5.543357 39 O 5.851630 6.085512 7.582359 5.172251 4.778875 40 H 6.805053 7.018035 8.150220 5.858351 5.553686 41 O 6.189050 6.887819 7.877550 6.697721 4.220742 42 H 5.819851 6.701316 8.378118 7.018394 4.439991 31 32 33 34 35 31 H 0.000000 32 H 1.757453 0.000000 33 H 2.459878 3.048122 0.000000 34 H 2.383721 3.017365 3.065375 0.000000 35 H 2.796109 2.370635 3.881513 1.741792 0.000000 36 H 7.075171 7.400269 4.795023 6.264335 7.216569 37 H 6.308794 7.268780 5.192767 4.676157 6.178875 38 H 2.619024 2.421444 1.760872 4.059229 4.208216 39 O 6.734097 6.007455 6.455231 4.968963 4.274452 40 H 7.689676 6.928520 7.383531 5.896829 5.187398 41 O 6.728666 6.501112 7.069655 4.547614 4.185888 42 H 6.304341 6.038174 6.966297 4.264352 3.693870 36 37 38 39 40 36 H 0.000000 37 H 4.279995 0.000000 38 H 6.006286 6.929752 0.000000 39 O 6.935341 6.687410 6.983066 0.000000 40 H 7.507018 7.316890 7.897488 0.959818 0.000000 41 O 8.055858 6.194164 7.906829 2.726176 3.032844 42 H 8.522564 6.599536 7.680416 3.142214 3.553637 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3849294 0.2174661 0.1622573 Leave Link 202 at Tue Mar 6 09:08:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2060.2587748050 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033028114 Hartrees. Nuclear repulsion after empirical dispersion term = 2060.2554719936 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3487 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-08 GePol: Maximum weight of points = 0.20520 GePol: Number of points with low weight = 225 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 391.090 Ang**2 GePol: Cavity volume = 491.561 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152356315 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2060.2402363621 Hartrees. Leave Link 301 at Tue Mar 6 09:08:41 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44990 LenP2D= 97331. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.85D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 09:08:44 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 09:08:44 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000007 -0.000023 0.000030 Rot= 1.000000 0.000018 0.000000 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46648970462 Leave Link 401 at Tue Mar 6 09:08:53 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1983 1729. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 8.31D-13 for 1730 1170. E= -1479.00772901849 DIIS: error= 2.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00772901849 IErMin= 1 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.82D-04 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 E= -1479.00776768768 Delta-E= -0.000038669197 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00776768768 IErMin= 2 ErrMin= 6.36D-05 ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-07 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.10D-04 DE=-3.87D-05 OVMax= 4.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.09D+00 E= -1479.00777013815 Delta-E= -0.000002450468 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00777013815 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.209D+00 0.827D+00 Coeff: -0.360D-01 0.209D+00 0.827D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=4.83D-05 DE=-2.45D-06 OVMax= 1.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.07D-07 CP: 1.00D+00 1.12D+00 8.90D-01 E= -1479.00777025569 Delta-E= -0.000000117542 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00777025569 IErMin= 4 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.113D+00 0.494D+00 0.617D+00 Coeff: 0.202D-02-0.113D+00 0.494D+00 0.617D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=3.21D-05 DE=-1.18D-07 OVMax= 7.20D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.26D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.69D-01 E= -1479.00777035010 Delta-E= -0.000000094406 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00777035010 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 9.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.566D-01 0.121D+00 0.216D+00 0.717D+00 Coeff: 0.316D-02-0.566D-01 0.121D+00 0.216D+00 0.717D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.56D-08 MaxDP=3.43D-06 DE=-9.44D-08 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.92D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.07D-01 8.32D-01 E= -1479.00777035264 Delta-E= -0.000000002539 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00777035264 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.132D-01 0.357D-02 0.323D-01 0.298D+00 0.678D+00 Coeff: 0.114D-02-0.132D-01 0.357D-02 0.323D-01 0.298D+00 0.678D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.48D-06 DE=-2.54D-09 OVMax= 4.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.10D-01 8.75D-01 CP: 9.04D-01 E= -1479.00777035297 Delta-E= -0.000000000333 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00777035297 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.317D-02-0.151D-01-0.177D-01 0.123D-01 0.232D+00 Coeff-Com: 0.785D+00 Coeff: -0.197D-04 0.317D-02-0.151D-01-0.177D-01 0.123D-01 0.232D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=6.86D-07 DE=-3.33D-10 OVMax= 1.98D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.81D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.13D-01 8.91D-01 CP: 9.80D-01 9.13D-01 E= -1479.00777035311 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 8.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00777035311 IErMin= 8 ErrMin= 8.62D-08 ErrMax= 8.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-04 0.261D-02-0.837D-02-0.117D-01-0.127D-01 0.775D-01 Coeff-Com: 0.407D+00 0.546D+00 Coeff: -0.869D-04 0.261D-02-0.837D-02-0.117D-01-0.127D-01 0.775D-01 Coeff: 0.407D+00 0.546D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.45D-07 DE=-1.37D-10 OVMax= 6.73D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00777035 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737541355D+03 PE=-7.600078345061D+03 EE= 2.587092796991D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Tue Mar 6 09:25:09 2018, MaxMem= 3087007744 cpu: 11655.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 09:25:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51380814D+02 Leave Link 801 at Tue Mar 6 09:25:10 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 09:25:10 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 09:25:10 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 09:25:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 09:25:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44990 LenP2D= 97331. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 09:25:33 2018, MaxMem= 3087007744 cpu: 266.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 09:25:33 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 09:30:22 2018, MaxMem= 3087007744 cpu: 3462.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.04521944D-01-1.74233807D-01 1.61960233D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000026057 -0.000119879 -0.000108036 2 6 -0.000064736 0.000032800 -0.000034944 3 6 -0.000325767 0.000272960 -0.000051043 4 6 0.000110840 -0.000138090 -0.000065714 5 6 -0.000385899 0.000353921 -0.000025676 6 6 0.000066851 -0.000058877 -0.000042803 7 6 -0.000193807 0.000176176 -0.000052010 8 8 0.000000480 -0.000037767 -0.000097108 9 14 0.000072935 0.000032729 0.000008672 10 1 0.000004449 -0.000005780 -0.000008163 11 6 0.000002661 -0.000040652 -0.000048722 12 6 0.000041006 -0.000091402 0.000085774 13 6 0.000076044 -0.000032474 0.000036225 14 6 0.000053654 0.000002881 0.000021551 15 6 0.000125292 -0.000097616 0.000069902 16 6 0.000077296 -0.000020594 0.000040051 17 6 0.000150773 -0.000122366 0.000089117 18 6 0.000126249 -0.000084067 0.000071760 19 1 0.000001991 0.000004917 0.000000068 20 1 0.000013925 -0.000012451 0.000007373 21 1 0.000005087 0.000000839 0.000002428 22 1 0.000015687 -0.000015064 0.000009287 23 1 0.000012112 -0.000008718 0.000006986 24 1 0.000013108 -0.000003315 0.000012703 25 1 -0.000000772 -0.000014953 0.000015432 26 6 0.000002410 -0.000050398 -0.000034316 27 6 -0.000017856 -0.000120853 0.000049515 28 1 -0.000020118 0.000019075 -0.000003544 29 1 -0.000048922 0.000028462 -0.000002564 30 1 0.000032433 -0.000019482 -0.000000445 31 1 -0.000002123 -0.000004283 -0.000007980 32 1 0.000002982 0.000000815 -0.000000307 33 1 -0.000007044 -0.000013673 0.000001225 34 1 -0.000000429 -0.000003845 -0.000005425 35 1 0.000000657 -0.000002412 -0.000004530 36 1 -0.000057185 0.000036305 -0.000006736 37 1 0.000023850 -0.000012090 -0.000005885 38 1 -0.000000698 -0.000011933 0.000008789 39 8 0.000073991 0.000054446 0.000075596 40 1 0.000005613 0.000006088 0.000007926 41 8 -0.000010852 0.000114202 -0.000013205 42 1 -0.000002226 0.000006421 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385899 RMS 0.000081290 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 09:30:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 300 Point Number: 302 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452469 -0.317352 -1.290897 2 6 1.520372 -0.371291 0.540416 3 6 2.375778 0.453585 1.268149 4 6 0.715898 -1.275539 1.234278 5 6 2.432260 0.371339 2.653188 6 6 0.788905 -1.374085 2.615305 7 6 1.648293 -0.550722 3.329437 8 8 -0.330219 -0.536055 -1.261197 9 14 -1.639767 0.389560 -1.307953 10 1 1.184783 0.933407 -1.867237 11 6 1.518099 -1.969659 -2.122314 12 6 3.313967 -0.131585 -1.603501 13 6 -2.275561 0.932204 0.353068 14 6 -3.452823 0.417933 0.900612 15 6 -1.559014 1.873298 1.098775 16 6 -3.901327 0.830507 2.148903 17 6 -2.000449 2.288004 2.347012 18 6 -3.175401 1.766033 2.872859 19 1 -4.025720 -0.309082 0.337303 20 1 -0.640779 2.291016 0.697574 21 1 -4.818453 0.423581 2.556638 22 1 -1.430737 3.017029 2.909680 23 1 -3.524115 2.089414 3.845822 24 1 3.399307 0.250787 -2.628376 25 1 3.824542 0.581639 -0.959664 26 6 2.957888 -2.376272 -2.428253 27 6 3.885046 -1.536636 -1.541840 28 1 1.698781 -0.620924 4.408467 29 1 2.994882 1.183454 0.766054 30 1 0.016519 -1.893579 0.688123 31 1 3.105561 -3.445839 -2.277780 32 1 3.187002 -2.161421 -3.474558 33 1 3.855267 -1.906584 -0.511531 34 1 1.025845 -2.650699 -1.426511 35 1 0.876848 -1.919820 -3.000504 36 1 3.093227 1.030546 3.201260 37 1 0.162360 -2.087777 3.134624 38 1 4.920455 -1.600024 -1.879765 39 8 -1.216432 1.717544 -2.188901 40 1 -1.866737 2.419912 -2.259853 41 8 -2.897012 -0.419432 -1.986366 42 1 -2.691071 -1.006419 -2.717083 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 33.50478 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. Point Number303 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 09:30:22 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452633 -0.318177 -1.291645 2 6 0 1.519115 -0.370806 0.539615 3 6 0 2.370169 0.458447 1.267442 4 6 0 0.717794 -1.277960 1.233238 5 6 0 2.425546 0.377551 2.652611 6 6 0 0.789915 -1.375219 2.614401 7 6 0 1.644986 -0.547523 3.328722 8 8 0 -0.330187 -0.536571 -1.262472 9 14 0 -1.639241 0.389801 -1.307891 10 1 0 1.185696 0.932265 -1.868949 11 6 0 1.518158 -1.970364 -2.123176 12 6 0 3.314691 -0.133218 -1.601972 13 6 0 -2.274230 0.931624 0.353711 14 6 0 -3.451895 0.418007 0.900998 15 6 0 -1.556786 1.871557 1.100012 16 6 0 -3.899958 0.830139 2.149593 17 6 0 -1.997775 2.285817 2.348561 18 6 0 -3.173171 1.764553 2.874120 19 1 0 -4.025452 -0.308136 0.337239 20 1 0 -0.638113 2.288602 0.699099 21 1 0 -4.817410 0.423732 2.557118 22 1 0 -1.427362 3.013932 2.911697 23 1 0 -3.521548 2.087599 3.847316 24 1 0 3.402046 0.250335 -2.626221 25 1 0 3.824740 0.578641 -0.956172 26 6 0 2.957918 -2.377115 -2.428869 27 6 0 3.884742 -1.538748 -1.540959 28 1 0 1.694722 -0.616704 4.407853 29 1 0 2.986382 1.190709 0.765174 30 1 0 0.021467 -1.899269 0.686849 31 1 0 3.105162 -3.446901 -2.279514 32 1 0 3.187655 -2.161152 -3.474815 33 1 0 3.853741 -1.909542 -0.510984 34 1 0 1.025727 -2.651487 -1.427573 35 1 0 0.876999 -1.920304 -3.001418 36 1 0 3.082983 1.040090 3.200914 37 1 0 0.166042 -2.091275 3.133679 38 1 0 4.920450 -1.602492 -1.877903 39 8 0 -1.215463 1.718273 -2.187918 40 1 0 -1.865359 2.421109 -2.257993 41 8 0 -2.897163 -0.417951 -1.986537 42 1 0 -2.691622 -1.004920 -2.717381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833222 0.000000 3 C 2.827356 1.393444 0.000000 4 C 2.799323 1.395048 2.397212 0.000000 5 C 4.121620 2.417934 1.388634 2.769793 0.000000 6 C 4.100454 2.417709 2.770169 1.386460 2.397697 7 C 4.630053 2.797533 2.405565 2.405052 1.386420 8 O 1.796384 2.587453 3.831768 2.806508 4.874172 9 Si 3.171937 3.737247 4.765755 3.846346 5.675228 10 H 1.402905 2.758685 3.385917 3.837655 4.721170 11 C 1.850800 3.106291 4.256917 3.519307 5.398536 12 C 1.896779 2.804806 3.078267 4.011574 4.376407 13 C 4.261303 4.015016 4.757020 3.822046 5.261162 14 C 5.422550 5.046163 5.833725 4.513645 6.133032 15 C 4.423976 3.847520 4.176828 3.887277 4.527868 16 C 6.466141 5.779330 6.342779 5.158238 6.361593 17 C 5.651300 4.764288 4.856648 4.617225 4.826975 18 C 6.564254 5.659260 5.917428 5.204708 5.772216 19 H 5.715137 5.548614 6.508218 4.923592 6.888141 20 H 3.889676 3.428049 3.566826 3.852811 4.105403 21 H 7.394379 6.697250 7.302449 5.940277 7.243732 22 H 6.088137 5.075919 4.863673 5.083233 4.675738 23 H 7.545804 6.510985 6.634924 6.011024 6.302342 24 H 2.429920 3.735474 4.033447 4.943311 5.369898 25 H 2.558068 2.907702 2.659827 4.230082 3.875757 26 C 2.792559 3.861001 4.695591 4.431402 5.804570 27 C 2.732600 3.359920 3.764284 4.218262 4.836060 28 H 5.712443 3.880022 3.387382 3.386713 2.145581 29 H 2.976512 2.154548 1.080832 3.385248 2.130301 30 H 2.909042 2.144954 3.378212 1.081405 3.850678 31 H 3.673642 4.463787 5.326617 4.768989 6.278070 32 H 3.342617 4.701596 5.479013 5.389435 6.676164 33 H 2.984492 2.986963 3.312274 3.643539 4.156786 34 H 2.375933 3.052010 4.329240 3.010201 5.270907 35 H 2.412776 3.918185 5.109910 4.286055 6.296521 36 H 4.968502 3.393939 2.141197 3.852171 1.082506 37 H 4.937883 3.394111 3.852545 2.139530 3.381107 38 H 3.744185 4.350922 4.543633 5.238973 5.538111 39 O 3.474072 4.391083 5.136481 4.941579 6.203644 40 H 4.409829 5.203467 5.849824 5.704778 6.833888 41 O 4.406082 5.087945 6.253099 4.916755 7.105332 42 H 4.436124 5.361011 6.606209 5.225520 7.545425 6 7 8 9 10 6 C 0.000000 7 C 1.387978 0.000000 8 O 4.121662 4.998049 0.000000 9 Si 4.939683 5.758724 1.604322 0.000000 10 H 5.057821 5.423699 2.196178 2.930754 0.000000 11 C 4.830028 5.635934 2.492580 4.025449 2.932648 12 C 5.069010 5.222194 3.682810 4.990138 2.395653 13 C 4.452104 5.137979 2.923516 1.859490 4.112335 14 C 4.913691 5.727503 3.916233 2.857569 5.426262 15 C 4.282749 4.590256 3.589562 2.828498 4.149483 16 C 5.203322 5.833927 5.123802 4.154387 6.482514 17 C 4.609238 4.717864 4.877118 4.134375 5.454721 18 C 5.062774 5.363488 5.521696 4.661770 6.495316 19 H 5.432485 6.415618 4.033143 2.981203 5.793266 20 H 4.373927 4.491221 3.453141 2.938658 3.429402 21 H 5.889108 6.580370 5.970479 5.004018 7.475691 22 H 4.926393 4.721991 5.588698 4.973518 5.832322 23 H 5.665678 5.822876 6.571224 5.744715 7.494573 24 H 6.076987 6.259808 4.050753 5.212679 2.439405 25 H 5.077078 4.937599 4.312880 5.478545 2.814741 26 C 5.580197 6.182317 3.944581 5.481450 3.795561 27 C 5.183793 5.450947 4.341375 5.855596 3.674008 28 H 2.147206 1.082489 6.021566 6.693137 6.485111 29 H 3.850727 3.375289 4.253759 5.131806 3.201229 30 H 2.140233 3.382680 2.404258 3.460749 3.988123 31 H 5.796778 6.480032 4.615844 6.178486 4.798959 32 H 6.591312 7.160429 4.461943 5.873827 4.019437 33 H 4.409145 4.634333 4.467106 6.007903 4.127761 34 H 4.245234 5.237603 2.517663 4.045467 3.614372 35 H 5.642882 6.522653 2.529021 3.812621 3.084628 36 H 3.381697 2.145853 5.835872 6.561372 5.414318 37 H 1.082406 2.146739 4.689295 5.398364 5.933615 38 H 6.106862 6.241039 5.392971 6.879222 4.513698 39 O 6.054214 6.614327 2.593162 1.648901 2.546589 40 H 6.723304 7.235101 3.477886 2.253894 3.417155 41 O 5.973235 6.992846 2.669777 1.641765 4.301936 42 H 6.378567 7.454579 2.812915 2.244864 4.416573 11 12 13 14 15 11 C 0.000000 12 C 2.621887 0.000000 13 C 5.379471 6.016196 0.000000 14 C 6.288988 7.235703 1.396503 0.000000 15 C 5.882566 5.920400 1.398273 2.396633 0.000000 16 C 7.446835 8.188618 2.424559 1.389101 2.770673 17 C 7.104456 7.048456 2.426869 2.774638 1.387427 18 C 7.805840 8.107360 2.802558 2.405012 2.402417 19 H 6.288741 7.594000 2.145706 1.083548 3.380414 20 H 5.545587 5.175403 2.153499 3.384857 1.085642 21 H 8.232634 9.150917 3.403046 2.146485 3.853702 22 H 7.672629 7.263940 3.405361 3.857521 2.145687 23 H 8.804117 9.020029 3.885532 3.387208 3.384470 24 H 2.955266 1.097192 6.447034 7.710116 6.411177 25 H 3.630378 1.088095 6.248025 7.511610 5.904265 26 C 1.527025 2.417875 6.787185 7.745090 7.133497 27 C 2.475073 1.517958 6.901119 7.976107 6.943712 28 H 6.672174 6.243080 5.880983 6.313186 5.263607 29 H 4.526658 2.732023 5.283035 6.485902 4.606088 30 H 3.184553 4.382118 3.659940 4.180894 4.108616 31 H 2.173289 3.388725 7.419111 8.249131 7.838428 32 H 2.156513 2.763367 7.352214 8.359630 7.726675 33 H 2.838629 2.153174 6.809695 7.796377 6.794544 34 H 1.091000 3.407558 5.186652 5.907040 5.789299 35 H 1.088531 3.330836 5.414852 6.279798 6.092885 36 H 6.313275 4.949550 6.067789 6.955662 5.160677 37 H 5.429306 6.014513 4.777140 4.936682 4.775770 38 H 3.430901 2.193939 7.947658 9.049910 7.930422 39 O 4.591615 4.928859 2.863508 4.029109 3.309152 40 H 5.545395 5.812733 3.034261 4.063095 3.416640 41 O 4.682277 6.230257 2.772392 3.056863 4.070043 42 H 4.359749 6.170884 3.654589 3.961742 4.912684 16 17 18 19 20 16 C 0.000000 17 C 2.403516 0.000000 18 C 1.387908 1.389059 0.000000 19 H 2.143839 3.858171 3.384994 0.000000 20 H 3.856252 2.137618 3.381104 4.283463 0.000000 21 H 1.083033 3.385439 2.145183 2.467932 4.939280 22 H 3.385778 1.082887 2.147140 4.941057 2.458578 23 H 2.146314 2.146496 1.082975 4.279498 4.273859 24 H 8.744360 7.619036 8.705176 8.016341 5.615619 25 H 8.329465 6.909224 8.065251 8.005298 5.057761 26 C 8.847557 8.314184 9.103042 7.790988 6.669673 27 C 8.934951 8.022447 8.956498 8.222725 6.334247 28 H 6.204316 5.128337 5.631972 7.027482 5.257165 29 H 7.033371 5.343051 6.535828 7.182999 3.787704 30 H 4.996686 4.934934 5.330429 4.362510 4.239512 31 H 9.326402 8.962315 9.650734 8.218571 7.468617 32 H 9.529745 8.976409 9.807153 8.366262 7.201275 33 H 8.643170 7.747146 8.621798 8.084904 6.266217 34 H 7.012860 6.912142 7.459002 5.841255 5.629882 35 H 7.544347 7.387696 8.031438 6.146523 5.805539 36 H 7.064760 5.300231 6.306434 7.781272 4.654506 37 H 5.102494 4.945447 5.107360 5.344931 5.075152 38 H 9.996901 8.991317 9.971230 9.306524 7.258042 39 O 5.177770 4.638292 5.427614 4.287049 2.998912 40 H 5.108581 4.610442 5.336668 4.341660 3.204385 41 O 4.435189 5.187710 5.335306 2.585543 4.431859 42 H 5.339939 6.080636 6.258334 3.405189 5.170737 21 22 23 24 25 21 H 0.000000 22 H 4.281038 0.000000 23 H 2.472311 2.473680 0.000000 24 H 9.718875 7.850426 9.654966 0.000000 25 H 9.330270 6.962444 8.906087 1.753716 0.000000 26 C 9.651971 8.764457 10.065170 2.672020 3.414192 27 C 9.816975 8.292857 9.850737 2.147466 2.197478 28 H 6.849495 5.016713 5.902282 7.290056 5.893945 29 H 8.043536 5.235727 7.256526 3.543817 2.010100 30 H 5.684098 5.584676 6.199728 5.198610 4.827467 31 H 10.056935 9.446417 10.586880 3.725305 4.298141 32 H 10.351179 9.426951 10.801800 2.565413 3.775699 33 H 9.489272 7.990331 9.453402 3.056686 2.527862 34 H 7.712132 7.546116 8.423841 3.937540 4.300049 35 H 8.295668 8.038762 9.072798 3.350867 4.372292 36 H 7.950508 4.931827 6.718255 5.889059 4.247881 37 H 5.611816 5.352696 5.618771 7.009373 6.102573 38 H 10.890405 9.194909 10.847223 2.509681 2.609121 39 O 6.096328 5.265900 6.471358 4.865012 5.312213 40 H 5.990777 5.221971 6.334745 5.709063 6.121001 41 O 5.004056 6.158801 6.379771 6.366776 6.873051 42 H 5.863476 7.031077 7.303950 6.222280 6.933433 26 27 28 29 30 26 C 0.000000 27 C 1.533051 0.000000 28 H 7.171853 6.405834 0.000000 29 H 4.788746 3.684458 4.266643 0.000000 30 H 4.307990 4.474147 4.276754 4.283085 0.000000 31 H 1.090151 2.189579 7.397312 5.549023 4.550126 32 H 1.092439 2.147817 8.170105 5.408603 5.235721 33 H 2.167811 1.095124 5.525192 3.463012 4.015126 34 H 2.193454 3.070018 6.216115 4.838882 2.458688 35 H 2.206063 3.365270 7.567386 5.321195 3.786250 36 H 6.586910 5.456975 2.475669 2.442304 4.932873 37 H 6.230427 5.998854 2.476841 4.933108 2.458607 38 H 2.180627 1.091003 7.133570 4.304468 5.537695 39 O 5.852126 6.085954 7.577961 5.162807 4.783398 40 H 6.805598 7.018423 8.144691 5.847462 5.558586 41 O 6.189989 6.888321 7.874842 6.691472 4.226074 42 H 5.820951 6.702052 8.376138 7.013466 4.444041 31 32 33 34 35 31 H 0.000000 32 H 1.757470 0.000000 33 H 2.459988 3.048159 0.000000 34 H 2.383808 3.017542 3.064031 0.000000 35 H 2.795775 2.370916 3.881156 1.741763 0.000000 36 H 7.082984 7.404340 4.803393 6.267609 7.217979 37 H 6.307044 7.266858 5.188037 4.675245 6.178520 38 H 2.618856 2.421737 1.760856 4.058579 4.208657 39 O 6.734628 6.007786 6.455230 4.969493 4.275444 40 H 7.690259 6.928977 7.383406 5.897389 5.188552 41 O 6.729657 6.502210 7.069428 4.548647 4.187045 42 H 6.305371 6.039576 6.966227 4.265381 3.695086 36 37 38 39 40 36 H 0.000000 37 H 4.280013 0.000000 38 H 6.012811 6.925263 0.000000 39 O 6.926477 6.688843 6.983769 0.000000 40 H 7.496197 7.318356 7.898167 0.959819 0.000000 41 O 8.049701 6.196762 7.907593 2.726192 3.032914 42 H 8.517884 6.601615 7.681502 3.142476 3.554071 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3850570 0.2175518 0.1623358 Leave Link 202 at Tue Mar 6 09:30:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2060.4549015072 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033034595 Hartrees. Nuclear repulsion after empirical dispersion term = 2060.4515980477 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3494 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20518 GePol: Number of points with low weight = 240 GePol: Fraction of low-weight points (<1% of avg) = 6.87% GePol: Cavity surface area = 391.047 Ang**2 GePol: Cavity volume = 491.571 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152322229 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2060.4363658248 Hartrees. Leave Link 301 at Tue Mar 6 09:30:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44999 LenP2D= 97346. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.85D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 09:30:26 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 09:30:26 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000006 -0.000019 0.000032 Rot= 1.000000 0.000017 0.000002 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46652018615 Leave Link 401 at Tue Mar 6 09:30:35 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 5.90D-15 for 1331 1194. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 5.18D-13 for 1243 1172. E= -1479.00776068896 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00776068896 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=4.82D-04 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 E= -1479.00779902725 Delta-E= -0.000038338295 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00779902725 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 2.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=1.08D-04 DE=-3.83D-05 OVMax= 4.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.94D-06 CP: 1.00D+00 1.09D+00 E= -1479.00780145079 Delta-E= -0.000002423539 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00780145079 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 8.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.210D+00 0.826D+00 Coeff: -0.362D-01 0.210D+00 0.826D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=4.88D-05 DE=-2.42D-06 OVMax= 1.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.98D-07 CP: 1.00D+00 1.12D+00 8.90D-01 E= -1479.00780156743 Delta-E= -0.000000116639 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00780156743 IErMin= 4 ErrMin= 9.31D-06 ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.112D+00 0.493D+00 0.618D+00 Coeff: 0.205D-02-0.112D+00 0.493D+00 0.618D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=3.22D-05 DE=-1.17D-07 OVMax= 7.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.69D-01 E= -1479.00780165986 Delta-E= -0.000000092428 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00780165986 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 9.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.566D-01 0.121D+00 0.217D+00 0.716D+00 Coeff: 0.317D-02-0.566D-01 0.121D+00 0.217D+00 0.716D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=3.59D-06 DE=-9.24D-08 OVMax= 1.44D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.07D-01 8.35D-01 E= -1479.00780166236 Delta-E= -0.000000002503 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00780166236 IErMin= 6 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.132D-01 0.342D-02 0.321D-01 0.299D+00 0.678D+00 Coeff: 0.115D-02-0.132D-01 0.342D-02 0.321D-01 0.299D+00 0.678D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=2.52D-06 DE=-2.50D-09 OVMax= 4.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.10D-01 8.78D-01 CP: 8.99D-01 E= -1479.00780166256 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00780166256 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.316D-02-0.151D-01-0.177D-01 0.124D-01 0.231D+00 Coeff-Com: 0.787D+00 Coeff: -0.201D-04 0.316D-02-0.151D-01-0.177D-01 0.124D-01 0.231D+00 Coeff: 0.787D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=7.03D-07 DE=-2.05D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.71D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.13D-01 8.94D-01 CP: 9.77D-01 9.13D-01 E= -1479.00780166257 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00780166257 IErMin= 8 ErrMin= 8.75D-08 ErrMax= 8.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-04 0.262D-02-0.837D-02-0.118D-01-0.128D-01 0.768D-01 Coeff-Com: 0.409D+00 0.545D+00 Coeff: -0.882D-04 0.262D-02-0.837D-02-0.118D-01-0.128D-01 0.768D-01 Coeff: 0.409D+00 0.545D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=1.44D-07 DE=-2.73D-12 OVMax= 6.71D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00780166 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737462292D+03 PE=-7.600471009083D+03 EE= 2.587289379304D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 11636.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51260197D+02 Leave Link 801 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 09:46:50 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 09:46:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 44999 LenP2D= 97346. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 09:47:13 2018, MaxMem= 3087007744 cpu: 267.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 09:47:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 09:52:03 2018, MaxMem= 3087007744 cpu: 3478.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.04990619D-01-1.74708000D-01 1.62153515D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025473 -0.000120542 -0.000109312 2 6 -0.000064997 0.000033130 -0.000034200 3 6 -0.000327061 0.000270069 -0.000051423 4 6 0.000107845 -0.000133096 -0.000063272 5 6 -0.000385409 0.000351455 -0.000025952 6 6 0.000064194 -0.000053787 -0.000040126 7 6 -0.000196984 0.000179207 -0.000051667 8 8 0.000001745 -0.000038828 -0.000097989 9 14 0.000070064 0.000030917 0.000006791 10 1 0.000004601 -0.000006047 -0.000007980 11 6 0.000004108 -0.000040144 -0.000049241 12 6 0.000042490 -0.000090637 0.000088240 13 6 0.000076523 -0.000032919 0.000036486 14 6 0.000052369 0.000004807 0.000021212 15 6 0.000127014 -0.000100713 0.000070664 16 6 0.000078481 -0.000019875 0.000039256 17 6 0.000153142 -0.000125695 0.000087994 18 6 0.000127521 -0.000085367 0.000070902 19 1 0.000001648 0.000005306 0.000000080 20 1 0.000014524 -0.000013522 0.000007772 21 1 0.000005225 0.000001021 0.000002239 22 1 0.000015831 -0.000015759 0.000009127 23 1 0.000012291 -0.000008890 0.000006944 24 1 0.000013247 -0.000003455 0.000013664 25 1 -0.000001529 -0.000015356 0.000015573 26 6 0.000003510 -0.000047202 -0.000035914 27 6 -0.000017171 -0.000121440 0.000051292 28 1 -0.000020649 0.000019486 -0.000003892 29 1 -0.000045127 0.000026526 -0.000004429 30 1 0.000031894 -0.000019287 -0.000000368 31 1 -0.000001831 -0.000004091 -0.000008666 32 1 0.000003098 0.000001338 0.000000008 33 1 -0.000007383 -0.000013808 0.000001117 34 1 -0.000000209 -0.000003801 -0.000005347 35 1 0.000000814 -0.000002361 -0.000004316 36 1 -0.000058924 0.000035521 -0.000008232 37 1 0.000023163 -0.000010313 -0.000005725 38 1 -0.000000729 -0.000012061 0.000009226 39 8 0.000073909 0.000054798 0.000074443 40 1 0.000007180 0.000005548 0.000009562 41 8 -0.000011220 0.000112538 -0.000012345 42 1 -0.000002683 0.000007330 -0.000002196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385409 RMS 0.000081241 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 09:52:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 300 Point Number: 303 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452633 -0.318177 -1.291645 2 6 1.519115 -0.370806 0.539615 3 6 2.370169 0.458447 1.267442 4 6 0.717794 -1.277960 1.233238 5 6 2.425546 0.377551 2.652611 6 6 0.789915 -1.375219 2.614401 7 6 1.644986 -0.547523 3.328722 8 8 -0.330187 -0.536571 -1.262472 9 14 -1.639241 0.389801 -1.307891 10 1 1.185696 0.932265 -1.868949 11 6 1.518158 -1.970364 -2.123176 12 6 3.314691 -0.133218 -1.601972 13 6 -2.274230 0.931624 0.353711 14 6 -3.451895 0.418007 0.900998 15 6 -1.556786 1.871557 1.100012 16 6 -3.899958 0.830139 2.149593 17 6 -1.997775 2.285817 2.348561 18 6 -3.173171 1.764553 2.874120 19 1 -4.025452 -0.308136 0.337239 20 1 -0.638113 2.288602 0.699099 21 1 -4.817410 0.423732 2.557118 22 1 -1.427362 3.013932 2.911697 23 1 -3.521548 2.087599 3.847316 24 1 3.402046 0.250335 -2.626221 25 1 3.824740 0.578641 -0.956172 26 6 2.957918 -2.377115 -2.428869 27 6 3.884742 -1.538748 -1.540959 28 1 1.694722 -0.616704 4.407853 29 1 2.986382 1.190709 0.765174 30 1 0.021467 -1.899269 0.686849 31 1 3.105162 -3.446901 -2.279514 32 1 3.187655 -2.161152 -3.474815 33 1 3.853741 -1.909542 -0.510984 34 1 1.025727 -2.651487 -1.427573 35 1 0.876999 -1.920304 -3.001418 36 1 3.082983 1.040090 3.200914 37 1 0.166042 -2.091275 3.133679 38 1 4.920450 -1.602492 -1.877903 39 8 -1.215463 1.718273 -2.187918 40 1 -1.865359 2.421109 -2.257993 41 8 -2.897163 -0.417951 -1.986537 42 1 -2.691622 -1.004920 -2.717381 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 33.61629 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. Point Number304 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 09:52:04 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452798 -0.319008 -1.292392 2 6 0 1.517846 -0.370325 0.538818 3 6 0 2.364586 0.463241 1.266710 4 6 0 0.719627 -1.280302 1.232230 5 6 0 2.418818 0.383740 2.652012 6 6 0 0.790850 -1.376250 2.613529 7 6 0 1.641615 -0.544258 3.328015 8 8 0 -0.330150 -0.537097 -1.263765 9 14 0 -1.638717 0.390026 -1.307839 10 1 0 1.186618 0.931118 -1.870659 11 6 0 1.518239 -1.971065 -2.124050 12 6 0 3.315422 -0.134848 -1.600402 13 6 0 -2.272889 0.931022 0.354347 14 6 0 -3.450985 0.418107 0.901363 15 6 0 -1.554504 1.869740 1.101266 16 6 0 -3.898589 0.829788 2.150270 17 6 0 -1.995049 2.283573 2.350115 18 6 0 -3.170914 1.763060 2.875375 19 1 0 -4.025235 -0.307127 0.337142 20 1 0 -0.635329 2.286016 0.700683 21 1 0 -4.816377 0.423925 2.557581 22 1 0 -1.423903 3.010739 2.913735 23 1 0 -3.518944 2.085772 3.848806 24 1 0 3.404814 0.249893 -2.624015 25 1 0 3.824922 0.575643 -0.952630 26 6 0 2.957976 -2.377918 -2.429513 27 6 0 3.884442 -1.540860 -1.540051 28 1 0 1.690573 -0.612381 4.407248 29 1 0 2.978017 1.197762 0.764236 30 1 0 0.026331 -1.904842 0.685627 31 1 0 3.104803 -3.447929 -2.281345 32 1 0 3.188340 -2.160773 -3.475082 33 1 0 3.852181 -1.912533 -0.510425 34 1 0 1.025659 -2.652284 -1.428639 35 1 0 0.877158 -1.920796 -3.002333 36 1 0 3.072740 1.049577 3.200522 37 1 0 0.169612 -2.094601 3.132790 38 1 0 4.920460 -1.604959 -1.875981 39 8 0 -1.214489 1.718989 -2.186940 40 1 0 -1.863881 2.422400 -2.255927 41 8 0 -2.897323 -0.416485 -1.986702 42 1 0 -2.692236 -1.003272 -2.717820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833083 0.000000 3 C 2.827061 1.393423 0.000000 4 C 2.799168 1.395003 2.397295 0.000000 5 C 4.121331 2.417841 1.388640 2.769849 0.000000 6 C 4.100263 2.417610 2.770251 1.386458 2.397775 7 C 4.629746 2.797354 2.405560 2.405023 1.386436 8 O 1.796465 2.586930 3.829567 2.807914 4.872174 9 Si 3.171819 3.735260 4.760263 3.847563 5.669572 10 H 1.402876 2.758450 3.383727 3.838800 4.719374 11 C 1.850738 3.106965 4.259038 3.518459 5.400640 12 C 1.896880 2.804102 3.079307 4.009242 4.376740 13 C 4.260877 4.012133 4.749464 3.823060 5.252704 14 C 5.422452 5.044041 5.827211 4.515316 6.125402 15 C 4.423130 3.843641 4.167119 3.887363 4.516669 16 C 6.465988 5.777095 6.335803 5.159767 6.352979 17 C 5.650569 4.760715 4.847040 4.617395 4.814845 18 C 6.563840 5.656439 5.909238 5.205602 5.761729 19 H 5.715275 5.547109 6.502875 4.925644 6.881986 20 H 3.888287 3.423232 3.555614 3.851893 4.093184 21 H 7.394375 6.695418 7.296172 5.942077 7.235922 22 H 6.087210 5.072053 4.853359 5.082835 4.662202 23 H 7.545403 6.508279 6.626897 6.011856 6.291761 24 H 2.430480 3.734813 4.033030 4.941897 5.369037 25 H 2.557892 2.905490 2.659076 4.226228 3.873938 26 C 2.792439 3.862044 4.699613 4.429822 5.808557 27 C 2.732609 3.360450 3.768858 4.215387 4.839993 28 H 5.712135 3.879842 3.387363 3.386678 2.145566 29 H 2.976004 2.154485 1.080879 3.385283 2.130500 30 H 2.908992 2.144974 3.378300 1.081427 3.850749 31 H 3.673867 4.465803 5.332342 4.767901 6.284128 32 H 3.341907 4.701877 5.481662 5.387816 6.678921 33 H 2.984599 2.988049 3.318953 3.639981 4.162740 34 H 2.375960 3.052945 4.331758 3.009354 5.273523 35 H 2.412672 3.918443 5.110852 4.285624 6.297557 36 H 4.968250 3.393889 2.141237 3.852226 1.082504 37 H 4.937766 3.394047 3.852625 2.139562 3.381161 38 H 3.744186 4.351248 4.548236 5.235779 5.542189 39 O 3.473913 4.388695 5.129755 4.942396 6.196714 40 H 4.409543 5.200576 5.841850 5.705415 6.825358 41 O 4.406259 5.086659 6.248704 4.918337 7.100661 42 H 4.436369 5.360141 6.602923 5.226897 7.542001 6 7 8 9 10 6 C 0.000000 7 C 1.387984 0.000000 8 O 4.122406 4.997235 0.000000 9 Si 4.939601 5.755398 1.604321 0.000000 10 H 5.058510 5.423096 2.196488 2.931222 0.000000 11 C 4.829861 5.637021 2.492569 4.025832 2.932038 12 C 5.066731 5.220971 3.683114 4.990450 2.396066 13 C 4.451282 5.132494 2.923679 1.859493 4.113252 14 C 4.913695 5.722706 3.916607 2.857565 5.427214 15 C 4.280663 4.582682 3.589607 2.828503 4.150554 16 C 5.203081 5.828289 5.124233 4.154387 6.483631 17 C 4.607051 4.709378 4.877315 4.134383 5.455921 18 C 5.061561 5.356215 5.522060 4.661774 6.496541 19 H 5.433198 6.412078 4.033539 2.981183 5.794052 20 H 4.370945 4.483057 3.452848 2.938661 3.430312 21 H 5.889376 6.575455 5.970969 5.004012 7.476797 22 H 4.923508 4.712434 5.588823 4.973527 5.833530 23 H 5.664436 5.815467 6.571624 5.744719 7.495854 24 H 6.075279 6.258291 4.052109 5.214323 2.439674 25 H 5.072768 4.934058 4.312727 5.478319 2.815988 26 C 5.579610 6.184192 3.944536 5.481720 3.794700 27 C 5.181664 5.451748 4.341275 5.855556 3.673995 28 H 2.147189 1.082488 6.020746 6.689635 6.484479 29 H 3.850860 3.375436 4.250470 5.124467 3.197324 30 H 2.140258 3.382683 2.407891 3.465936 3.990430 31 H 5.797070 6.483605 4.615985 6.178883 4.798349 32 H 6.590495 7.161537 4.461616 5.874011 4.017569 33 H 4.406636 4.635990 4.466681 6.007296 4.128173 34 H 4.245294 5.239172 2.517820 4.045879 3.614147 35 H 5.642862 6.523232 2.528801 3.813245 3.083807 36 H 3.381748 2.145853 5.833271 6.554247 5.411873 37 H 1.082403 2.146734 4.690979 5.400242 5.934962 38 H 6.104236 6.241593 5.392963 6.879357 4.513679 39 O 6.053627 6.610170 2.593112 1.648918 2.546780 40 H 6.722272 7.229797 3.477834 2.253910 3.417293 41 O 5.973768 6.990315 2.669749 1.641768 4.302101 42 H 6.379208 7.452857 2.812658 2.244822 4.416453 11 12 13 14 15 11 C 0.000000 12 C 2.622169 0.000000 13 C 5.379333 6.015509 0.000000 14 C 6.289234 7.235251 1.396502 0.000000 15 C 5.881853 5.918916 1.398268 2.396631 0.000000 16 C 7.446920 8.187797 2.424559 1.389100 2.770676 17 C 7.103752 7.046733 2.426866 2.774634 1.387430 18 C 7.805517 8.105997 2.802556 2.405008 2.402421 19 H 6.289377 7.594011 2.145699 1.083546 3.380406 20 H 5.544341 5.173395 2.153500 3.384860 1.085650 21 H 8.232922 9.150257 3.403045 2.146482 3.853705 22 H 7.671627 7.261774 3.405359 3.857518 2.145689 23 H 8.803758 9.018514 3.885530 3.387203 3.384475 24 H 2.956651 1.097178 6.447549 7.710938 6.410652 25 H 3.630253 1.088116 6.246422 7.510056 5.901813 26 C 1.526983 2.417965 6.786819 7.745145 7.132424 27 C 2.474884 1.517991 6.900122 7.975372 6.941966 28 H 6.673348 6.241796 5.875128 6.307833 5.255565 29 H 4.529306 2.735179 5.273630 6.477556 4.594441 30 H 3.181896 4.379147 3.665827 4.187405 4.113303 31 H 2.173259 3.388886 7.419007 8.249498 7.837653 32 H 2.156505 2.763141 7.351786 8.359697 7.725449 33 H 2.838044 2.153212 6.808093 7.794952 6.792303 34 H 1.091004 3.407346 5.186477 5.907330 5.788467 35 H 1.088528 3.331690 5.415069 6.280297 6.092673 36 H 6.315997 4.950820 6.057270 6.945781 5.146934 37 H 5.428483 6.011644 4.779116 4.939807 4.776574 38 H 3.430842 2.193927 7.946688 9.049173 7.928600 39 O 4.592196 4.929588 2.863432 4.028874 3.309174 40 H 5.546049 5.813296 3.033978 4.062582 3.416415 41 O 4.683244 6.231112 2.772400 3.056797 4.070077 42 H 4.360882 6.172094 3.654525 3.961629 4.912641 16 17 18 19 20 16 C 0.000000 17 C 2.403517 0.000000 18 C 1.387907 1.389061 0.000000 19 H 2.143839 3.858165 3.384991 0.000000 20 H 3.856264 2.137632 3.381118 4.283458 0.000000 21 H 1.083033 3.385442 2.145186 2.467932 4.939292 22 H 3.385779 1.082888 2.147143 4.941052 2.458591 23 H 2.146311 2.146499 1.082976 4.279496 4.273875 24 H 8.744700 7.618159 8.704778 8.017752 5.614461 25 H 8.327377 6.906317 8.062587 8.004234 5.054964 26 C 8.847388 8.313050 9.102352 7.791520 6.668002 27 C 8.933869 8.020480 8.954883 8.222466 6.331999 28 H 6.197785 5.118804 5.623470 7.023489 5.248728 29 H 7.024543 5.331546 6.525781 7.175837 3.774203 30 H 5.002837 4.939566 5.335810 4.369132 4.242795 31 H 9.326606 8.961530 9.650430 8.219401 7.467209 32 H 9.529565 8.975113 9.806370 8.366882 7.199403 33 H 8.641416 7.744682 8.619599 8.083896 6.263573 34 H 7.012961 6.911319 7.458620 5.842026 5.628472 35 H 7.544719 7.387489 8.031509 6.147314 5.804931 36 H 7.053422 5.284735 6.292694 7.773084 4.639801 37 H 5.105649 4.946387 5.109493 5.348593 5.074729 38 H 9.995715 8.989151 9.969417 9.306328 7.255735 39 O 5.177496 4.638200 5.427391 4.286773 2.999219 40 H 5.107937 4.610000 5.336040 4.341171 3.204604 41 O 4.435118 5.187716 5.335266 2.585420 4.431948 42 H 5.339822 6.080574 6.258239 3.405040 5.170730 21 22 23 24 25 21 H 0.000000 22 H 4.281043 0.000000 23 H 2.472313 2.473685 0.000000 24 H 9.719423 7.848914 9.654341 0.000000 25 H 9.328271 6.959069 8.903182 1.753890 0.000000 26 C 9.652045 8.762921 10.064408 2.672618 3.414133 27 C 9.816069 8.290464 9.848979 2.147514 2.197315 28 H 6.843653 5.005751 5.893298 7.288401 5.890258 29 H 8.035389 5.223421 7.246629 3.544130 2.012936 30 H 5.690270 5.588433 6.204811 5.197188 4.823483 31 H 10.057412 9.445233 10.586530 3.725764 4.298045 32 H 10.351288 9.425196 10.800933 2.565636 3.775709 33 H 9.487655 7.987524 9.451076 3.056711 2.527312 34 H 7.712482 7.544958 8.423421 3.938519 4.299066 35 H 8.296185 8.038332 9.072839 3.353217 4.372963 36 H 7.939961 4.914082 6.704049 5.888548 4.247241 37 H 5.615507 5.352735 5.620822 7.007423 6.097717 38 H 10.889391 9.192225 10.845194 2.509425 2.609178 39 O 6.096003 5.265867 6.471111 4.866954 5.312855 40 H 5.990074 5.221602 6.334060 5.710904 6.121403 41 O 5.003955 6.158824 6.379723 6.369235 6.873296 42 H 5.863336 7.031029 7.303850 6.225210 6.934134 26 27 28 29 30 26 C 0.000000 27 C 1.533020 0.000000 28 H 7.173891 6.406676 0.000000 29 H 4.794363 3.692072 4.266809 0.000000 30 H 4.303770 4.468910 4.276753 4.283081 0.000000 31 H 1.090154 2.189581 7.401192 5.556445 4.545441 32 H 1.092445 2.147835 8.171410 5.412561 5.232142 33 H 2.167737 1.095130 5.526884 3.473163 4.008458 34 H 2.193370 3.069254 6.217788 4.841824 2.455086 35 H 2.206102 3.365469 7.568057 5.322223 3.784866 36 H 6.592282 5.462806 2.475617 2.442625 4.932940 37 H 6.228519 5.995168 2.476800 4.933238 2.458687 38 H 2.180644 1.091004 7.134167 4.312665 5.532113 39 O 5.852603 6.086394 7.573505 5.153467 4.787842 40 H 6.806136 7.018770 8.138915 5.836531 5.563332 41 O 6.190947 6.888836 7.872087 6.685287 4.231348 42 H 5.822171 6.702898 8.374270 7.008640 4.448246 31 32 33 34 35 31 H 0.000000 32 H 1.757486 0.000000 33 H 2.460116 3.048196 0.000000 34 H 2.383904 3.017731 3.062610 0.000000 35 H 2.795418 2.371212 3.880778 1.741735 0.000000 36 H 7.090800 7.408333 4.811730 6.270841 7.219356 37 H 6.305529 7.265058 5.183385 4.674448 6.178233 38 H 2.618677 2.422043 1.760842 4.057891 4.209123 39 O 6.735150 6.008059 6.455215 4.970041 4.276435 40 H 7.690853 6.929412 7.383209 5.897987 5.189775 41 O 6.730675 6.503315 7.069184 4.549727 4.188217 42 H 6.306546 6.041062 6.966258 4.266611 3.696400 36 37 38 39 40 36 H 0.000000 37 H 4.280023 0.000000 38 H 6.019262 6.920845 0.000000 39 O 6.917600 6.690197 6.984478 0.000000 40 H 7.485165 7.319608 7.898814 0.959820 0.000000 41 O 8.043524 6.199303 7.908379 2.726220 3.033109 42 H 8.513278 6.603848 7.682699 3.142654 3.554538 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3851889 0.2176392 0.1624146 Leave Link 202 at Tue Mar 6 09:52:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2060.6562260705 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033040927 Hartrees. Nuclear repulsion after empirical dispersion term = 2060.6529219778 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3495 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.77D-11 GePol: Maximum weight of points = 0.20516 GePol: Number of points with low weight = 238 GePol: Fraction of low-weight points (<1% of avg) = 6.81% GePol: Cavity surface area = 390.998 Ang**2 GePol: Cavity volume = 491.578 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152288654 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2060.6376931123 Hartrees. Leave Link 301 at Tue Mar 6 09:52:05 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45000 LenP2D= 97344. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.84D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 09:52:08 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 09:52:08 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 -0.000017 0.000033 Rot= 1.000000 0.000017 0.000004 -0.000018 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46655011486 Leave Link 401 at Tue Mar 6 09:52:16 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2498. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 1985 1730. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-13 for 1243 1172. E= -1479.00779245364 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00779245364 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.71D-04 OVMax= 1.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 E= -1479.00783034734 Delta-E= -0.000037893703 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00783034734 IErMin= 2 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.06D-04 DE=-3.79D-05 OVMax= 4.12D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.09D+00 E= -1479.00783273485 Delta-E= -0.000002387502 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00783273485 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.215D+00 0.821D+00 Coeff: -0.367D-01 0.215D+00 0.821D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.88D-07 MaxDP=5.02D-05 DE=-2.39D-06 OVMax= 1.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.95D-07 CP: 1.00D+00 1.12D+00 8.86D-01 E= -1479.00783285086 Delta-E= -0.000000116014 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00783285086 IErMin= 4 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.112D+00 0.490D+00 0.620D+00 Coeff: 0.207D-02-0.112D+00 0.490D+00 0.620D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=3.22D-05 DE=-1.16D-07 OVMax= 6.94D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.19D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.72D-01 E= -1479.00783294241 Delta-E= -0.000000091547 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00783294241 IErMin= 5 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 9.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.565D-01 0.120D+00 0.217D+00 0.717D+00 Coeff: 0.317D-02-0.565D-01 0.120D+00 0.217D+00 0.717D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=3.77D-06 DE=-9.15D-08 OVMax= 1.41D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.87D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.10D-01 8.37D-01 E= -1479.00783294491 Delta-E= -0.000000002506 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00783294491 IErMin= 6 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.131D-01 0.320D-02 0.315D-01 0.299D+00 0.678D+00 Coeff: 0.114D-02-0.131D-01 0.320D-02 0.315D-01 0.299D+00 0.678D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=2.52D-06 DE=-2.51D-09 OVMax= 4.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.12D-01 8.81D-01 CP: 8.97D-01 E= -1479.00783294513 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00783294513 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-04 0.317D-02-0.150D-01-0.178D-01 0.125D-01 0.231D+00 Coeff-Com: 0.786D+00 Coeff: -0.209D-04 0.317D-02-0.150D-01-0.178D-01 0.125D-01 0.231D+00 Coeff: 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=7.01D-07 DE=-2.22D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.15D-01 8.96D-01 CP: 9.76D-01 9.13D-01 E= -1479.00783294508 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 8.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00783294513 IErMin= 8 ErrMin= 8.85D-08 ErrMax= 8.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.263D-02-0.836D-02-0.118D-01-0.129D-01 0.770D-01 Coeff-Com: 0.410D+00 0.544D+00 Coeff: -0.890D-04 0.263D-02-0.836D-02-0.118D-01-0.129D-01 0.770D-01 Coeff: 0.410D+00 0.544D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=1.45D-07 DE= 5.05D-11 OVMax= 6.72D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00783295 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737411736D+03 PE=-7.600874028292D+03 EE= 2.587491090498D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.56 (included in total energy above) Leave Link 502 at Tue Mar 6 10:08:33 2018, MaxMem= 3087007744 cpu: 11662.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 10:08:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.51123166D+02 Leave Link 801 at Tue Mar 6 10:08:33 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 10:08:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 10:08:34 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 10:08:34 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 10:08:34 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45000 LenP2D= 97344. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 10:08:57 2018, MaxMem= 3087007744 cpu: 266.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 10:08:57 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 10:13:46 2018, MaxMem= 3087007744 cpu: 3471.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.05440168D-01-1.75062754D-01 1.62380289D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025713 -0.000121247 -0.000108736 2 6 -0.000065977 0.000032569 -0.000034372 3 6 -0.000325895 0.000266023 -0.000051974 4 6 0.000103906 -0.000129029 -0.000061264 5 6 -0.000385630 0.000350523 -0.000027736 6 6 0.000059273 -0.000047552 -0.000038877 7 6 -0.000200590 0.000182556 -0.000050679 8 8 0.000002146 -0.000039640 -0.000099664 9 14 0.000070283 0.000028784 0.000005578 10 1 0.000004610 -0.000006031 -0.000007931 11 6 0.000005419 -0.000039913 -0.000050020 12 6 0.000042437 -0.000089895 0.000090194 13 6 0.000077319 -0.000034360 0.000036466 14 6 0.000051380 0.000006335 0.000019855 15 6 0.000130872 -0.000105783 0.000071919 16 6 0.000078231 -0.000018375 0.000038318 17 6 0.000156435 -0.000129335 0.000088813 18 6 0.000128962 -0.000086111 0.000070530 19 1 0.000001503 0.000005737 -0.000000019 20 1 0.000014902 -0.000014469 0.000008114 21 1 0.000005157 0.000001331 0.000002121 22 1 0.000016133 -0.000016362 0.000009183 23 1 0.000012419 -0.000008919 0.000006901 24 1 0.000013317 -0.000003441 0.000013968 25 1 -0.000001661 -0.000015401 0.000015532 26 6 0.000005194 -0.000045238 -0.000037440 27 6 -0.000016815 -0.000121120 0.000052340 28 1 -0.000021090 0.000019876 -0.000003947 29 1 -0.000043848 0.000026024 -0.000004992 30 1 0.000031271 -0.000018986 -0.000000302 31 1 -0.000001643 -0.000003754 -0.000009049 32 1 0.000003235 0.000001729 0.000000114 33 1 -0.000007738 -0.000013394 0.000001094 34 1 -0.000000163 -0.000003707 -0.000005252 35 1 0.000000871 -0.000002370 -0.000004356 36 1 -0.000058432 0.000035367 -0.000008338 37 1 0.000022146 -0.000009799 -0.000005305 38 1 -0.000000724 -0.000011988 0.000009427 39 8 0.000073244 0.000054836 0.000074163 40 1 0.000008395 0.000004860 0.000010393 41 8 -0.000011601 0.000111561 -0.000012409 42 1 -0.000002967 0.000008108 -0.000002362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385630 RMS 0.000081273 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 10:13:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 300 Point Number: 304 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452798 -0.319008 -1.292392 2 6 1.517846 -0.370325 0.538818 3 6 2.364586 0.463241 1.266710 4 6 0.719627 -1.280302 1.232230 5 6 2.418818 0.383740 2.652012 6 6 0.790850 -1.376250 2.613529 7 6 1.641615 -0.544258 3.328015 8 8 -0.330150 -0.537097 -1.263765 9 14 -1.638717 0.390026 -1.307839 10 1 1.186618 0.931118 -1.870659 11 6 1.518239 -1.971065 -2.124050 12 6 3.315422 -0.134848 -1.600402 13 6 -2.272889 0.931022 0.354347 14 6 -3.450985 0.418107 0.901363 15 6 -1.554504 1.869740 1.101266 16 6 -3.898589 0.829788 2.150270 17 6 -1.995049 2.283573 2.350115 18 6 -3.170914 1.763060 2.875375 19 1 -4.025235 -0.307127 0.337142 20 1 -0.635329 2.286016 0.700683 21 1 -4.816377 0.423925 2.557581 22 1 -1.423903 3.010739 2.913735 23 1 -3.518944 2.085772 3.848806 24 1 3.404814 0.249893 -2.624015 25 1 3.824922 0.575643 -0.952630 26 6 2.957976 -2.377918 -2.429513 27 6 3.884442 -1.540860 -1.540051 28 1 1.690573 -0.612381 4.407248 29 1 2.978017 1.197762 0.764236 30 1 0.026331 -1.904842 0.685627 31 1 3.104803 -3.447929 -2.281345 32 1 3.188340 -2.160773 -3.475082 33 1 3.852181 -1.912533 -0.510425 34 1 1.025659 -2.652284 -1.428639 35 1 0.877158 -1.920796 -3.002333 36 1 3.072740 1.049577 3.200522 37 1 0.169612 -2.094601 3.132790 38 1 4.920460 -1.604959 -1.875981 39 8 -1.214489 1.718989 -2.186940 40 1 -1.863881 2.422400 -2.255927 41 8 -2.897323 -0.416485 -1.986702 42 1 -2.692236 -1.003272 -2.717820 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 33.72780 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. Point Number305 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 10:13:47 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.452963 -0.319842 -1.293135 2 6 0 1.516563 -0.369852 0.538024 3 6 0 2.359028 0.467964 1.265956 4 6 0 0.721391 -1.282567 1.231251 5 6 0 2.412083 0.389903 2.651391 6 6 0 0.791694 -1.377169 2.612689 7 6 0 1.638176 -0.540929 3.327313 8 8 0 -0.330108 -0.537635 -1.265083 9 14 0 -1.638190 0.390234 -1.307796 10 1 0 1.187540 0.929972 -1.872352 11 6 0 1.518343 -1.971761 -2.124936 12 6 0 3.316150 -0.136463 -1.598809 13 6 0 -2.271530 0.930390 0.354984 14 6 0 -3.450094 0.418237 0.901704 15 6 0 -1.552150 1.867825 1.102550 16 6 0 -3.897229 0.829468 2.150925 17 6 0 -1.992260 2.281257 2.351689 18 6 0 -3.168632 1.761557 2.876624 19 1 0 -4.025069 -0.306044 0.337001 20 1 0 -0.632407 2.283235 0.702345 21 1 0 -4.815375 0.424188 2.558008 22 1 0 -1.420346 3.007430 2.915811 23 1 0 -3.516314 2.083946 3.850287 24 1 0 3.407581 0.249463 -2.621781 25 1 0 3.825085 0.572670 -0.949074 26 6 0 2.958061 -2.378688 -2.430174 27 6 0 3.884148 -1.542954 -1.539127 28 1 0 1.686333 -0.607966 4.406649 29 1 0 2.969757 1.204640 0.763248 30 1 0 0.031102 -1.910297 0.684454 31 1 0 3.104487 -3.448926 -2.283230 32 1 0 3.189059 -2.160321 -3.475355 33 1 0 3.850598 -1.915516 -0.509858 34 1 0 1.025627 -2.653086 -1.429717 35 1 0 0.877334 -1.921290 -3.003257 36 1 0 3.062522 1.058987 3.200086 37 1 0 0.173051 -2.097750 3.131953 38 1 0 4.920482 -1.607402 -1.874018 39 8 0 -1.213513 1.719694 -2.185963 40 1 0 -1.862350 2.423733 -2.253746 41 8 0 -2.897487 -0.415027 -1.986866 42 1 0 -2.692887 -1.001541 -2.718339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832945 0.000000 3 C 2.826754 1.393402 0.000000 4 C 2.799029 1.394959 2.397377 0.000000 5 C 4.121035 2.417748 1.388647 2.769908 0.000000 6 C 4.100082 2.417510 2.770332 1.386457 2.397853 7 C 4.629441 2.797176 2.405554 2.404994 1.386453 8 O 1.796542 2.586414 3.827380 2.809316 4.870185 9 Si 3.171695 3.733263 4.754786 3.848720 5.663910 10 H 1.402846 2.758208 3.381540 3.839919 4.717567 11 C 1.850677 3.107647 4.261122 3.517686 5.402734 12 C 1.896980 2.803398 3.080307 4.006940 4.377054 13 C 4.260425 4.009212 4.741917 3.823950 5.244219 14 C 5.422366 5.041927 5.820744 4.516927 6.117788 15 C 4.422205 3.839647 4.157359 3.887226 4.505365 16 C 6.465835 5.774856 6.328872 5.161216 6.344376 17 C 5.649780 4.757058 4.837412 4.617371 4.802632 18 C 6.563402 5.653583 5.901073 5.206363 5.751221 19 H 5.715450 5.545644 6.497595 4.927693 6.875876 20 H 3.886736 3.418178 3.544228 3.850643 4.080736 21 H 7.394386 6.693599 7.289950 5.943826 7.228142 22 H 6.086204 5.068071 4.842993 5.082210 4.648535 23 H 7.544978 6.505541 6.618898 6.012562 6.281164 24 H 2.431036 3.734148 4.032580 4.940504 5.368154 25 H 2.557717 2.903288 2.658315 4.222397 3.872122 26 C 2.792315 3.863099 4.703577 4.428341 5.812528 27 C 2.732614 3.360980 3.773363 4.212580 4.843899 28 H 5.711831 3.879663 3.387344 3.386643 2.145550 29 H 2.975469 2.154420 1.080924 3.385317 2.130700 30 H 2.908968 2.144995 3.378388 1.081449 3.850822 31 H 3.674096 4.467848 5.338019 4.766952 6.290191 32 H 3.341179 4.702152 5.484237 5.386277 6.681643 33 H 2.984686 2.989122 3.325548 3.636485 4.168666 34 H 2.375984 3.053879 4.334231 3.008594 5.276124 35 H 2.412572 3.918704 5.111764 4.285248 6.298580 36 H 4.967986 3.393840 2.141278 3.852282 1.082502 37 H 4.937664 3.393983 3.852703 2.139595 3.381215 38 H 3.744186 4.351568 4.552760 5.232646 5.546226 39 O 3.473750 4.386299 5.123048 4.943154 6.189772 40 H 4.409226 5.197610 5.833812 5.705925 6.816716 41 O 4.406443 5.085366 6.244315 4.919876 7.095976 42 H 4.436665 5.359328 6.599689 5.228339 7.538623 6 7 8 9 10 6 C 0.000000 7 C 1.387990 0.000000 8 O 4.123150 4.996424 0.000000 9 Si 4.939458 5.752032 1.604321 0.000000 10 H 5.059168 5.422467 2.196794 2.931687 0.000000 11 C 4.829767 5.638144 2.492556 4.026219 2.931431 12 C 5.064479 5.219758 3.683411 4.990751 2.396475 13 C 4.450325 5.126921 2.923839 1.859496 4.114145 14 C 4.913626 5.717873 3.917010 2.857563 5.428159 15 C 4.278331 4.574916 3.589611 2.828505 4.151567 16 C 5.202737 5.822593 5.124689 4.154387 6.484731 17 C 4.604628 4.700706 4.877493 4.134387 5.457070 18 C 5.060182 5.348828 5.522430 4.661775 6.497733 19 H 5.433900 6.408547 4.033986 2.981166 5.794848 20 H 4.367611 4.474584 3.452458 2.938659 3.431121 21 H 5.889575 6.570510 5.971494 5.004008 7.477894 22 H 4.920337 4.702632 5.588916 4.973533 5.834673 23 H 5.663029 5.807946 6.572032 5.744721 7.497099 24 H 6.073587 6.256775 4.053452 5.215954 2.439942 25 H 5.068479 4.930533 4.312571 5.478078 2.817224 26 C 5.579126 6.186122 3.944486 5.481988 3.793829 27 C 5.179607 5.452585 4.341167 5.855507 3.673977 28 H 2.147172 1.082488 6.019927 6.686086 6.483819 29 H 3.850990 3.375582 4.247206 5.117192 3.193451 30 H 2.140284 3.382685 2.411507 3.471028 3.992710 31 H 5.797517 6.487272 4.616132 6.179289 4.797734 32 H 6.589762 7.162679 4.461273 5.874179 4.015671 33 H 4.404204 4.637691 4.466232 6.006662 4.128568 34 H 4.245437 5.240778 2.517986 4.046305 3.613924 35 H 5.642894 6.523833 2.528570 3.813869 3.082997 36 H 3.381797 2.145852 5.830684 6.547131 5.409421 37 H 1.082400 2.146729 4.692659 5.402039 5.936274 38 H 6.101675 6.242175 5.392950 6.879487 4.513661 39 O 6.052972 6.605964 2.593060 1.648936 2.546972 40 H 6.721086 7.224343 3.477776 2.253927 3.417398 41 O 5.974251 6.987746 2.669726 1.641770 4.302276 42 H 6.379910 7.451186 2.812452 2.244784 4.416350 11 12 13 14 15 11 C 0.000000 12 C 2.622449 0.000000 13 C 5.379184 6.014786 0.000000 14 C 6.289516 7.234800 1.396501 0.000000 15 C 5.881073 5.917336 1.398265 2.396630 0.000000 16 C 7.447033 8.186964 2.424559 1.389099 2.770681 17 C 7.103004 7.044929 2.426862 2.774631 1.387433 18 C 7.805191 8.104590 2.802552 2.405003 2.402425 19 H 6.290084 7.594052 2.145691 1.083545 3.380399 20 H 5.542945 5.171204 2.153502 3.384866 1.085659 21 H 8.233257 9.149599 3.403043 2.146479 3.853710 22 H 7.670553 7.259495 3.405356 3.857516 2.145691 23 H 8.803398 9.016953 3.885527 3.387198 3.384480 24 H 2.958025 1.097164 6.448030 7.711753 6.410044 25 H 3.630130 1.088136 6.244777 7.508493 5.899258 26 C 1.526941 2.418050 6.786437 7.745234 7.131270 27 C 2.474689 1.518025 6.899092 7.974650 6.940117 28 H 6.674562 6.240525 5.869174 6.302430 5.247322 29 H 4.531857 2.738222 5.264312 6.469319 4.582858 30 H 3.179361 4.376222 3.671534 4.193805 4.117730 31 H 2.173229 3.389047 7.418904 8.249926 7.836811 32 H 2.156497 2.762893 7.351328 8.359783 7.724134 33 H 2.837438 2.153248 6.806437 7.793524 6.789935 34 H 1.091009 3.407122 5.186299 5.907676 5.787569 35 H 1.088525 3.332553 5.415275 6.280823 6.092408 36 H 6.318686 4.952053 6.046755 6.935942 5.133136 37 H 5.427759 6.008812 4.780916 4.942812 4.777089 38 H 3.430783 2.193919 7.945683 9.048447 7.926672 39 O 4.592777 4.930306 2.863357 4.028618 3.309219 40 H 5.546714 5.813812 3.033641 4.061996 3.416135 41 O 4.684233 6.231972 2.772405 3.056720 4.070115 42 H 4.362099 6.173349 3.654479 3.961545 4.912610 16 17 18 19 20 16 C 0.000000 17 C 2.403519 0.000000 18 C 1.387906 1.389063 0.000000 19 H 2.143841 3.858161 3.384988 0.000000 20 H 3.856279 2.137648 3.381135 4.283456 0.000000 21 H 1.083033 3.385447 2.145189 2.467933 4.939308 22 H 3.385782 1.082889 2.147146 4.941048 2.458605 23 H 2.146309 2.146502 1.082976 4.279493 4.273894 24 H 8.745020 7.617208 8.704335 8.019181 5.613158 25 H 8.325267 6.903318 8.059869 8.003189 5.051975 26 C 8.847245 8.311857 9.101653 7.792125 6.666158 27 C 8.932789 8.018430 8.953232 8.222258 6.329549 28 H 6.191177 5.109062 5.614828 7.019494 5.239987 29 H 7.015832 5.320137 6.515852 7.168782 3.760673 30 H 5.008856 4.943965 5.341013 4.375714 4.245736 31 H 9.326865 8.960708 9.650142 8.220333 7.465634 32 H 9.529394 8.973746 9.805560 8.367559 7.197359 33 H 8.639649 7.742114 8.617349 8.082926 6.260693 34 H 7.013109 6.910457 7.458247 5.842895 5.626902 35 H 7.545112 7.387247 8.031575 6.148162 5.804208 36 H 7.042127 5.269207 6.278973 7.764954 4.624932 37 H 5.108640 4.947028 5.111388 5.352212 5.073931 38 H 9.994526 8.986894 9.967560 9.306182 7.253226 39 O 5.177203 4.638111 5.427156 4.286468 2.999597 40 H 5.107205 4.609469 5.335311 4.340624 3.204836 41 O 4.435039 5.187720 5.335220 2.585281 4.432049 42 H 5.339735 6.080528 6.258167 3.404927 5.170726 21 22 23 24 25 21 H 0.000000 22 H 4.281050 0.000000 23 H 2.472315 2.473691 0.000000 24 H 9.719966 7.847305 9.653668 0.000000 25 H 9.326265 6.955569 8.900222 1.754058 0.000000 26 C 9.652170 8.761294 10.063639 2.673192 3.414074 27 C 9.815186 8.287951 9.847184 2.147560 2.197161 28 H 6.837764 4.994511 5.884171 7.286749 5.886589 29 H 8.027362 5.211198 7.236857 3.544357 2.015693 30 H 5.696346 5.591932 6.209721 5.195802 4.819527 31 H 10.057972 9.443976 10.586203 3.726199 4.297960 32 H 10.351431 9.423337 10.800040 2.565814 3.775694 33 H 9.486048 7.984576 9.448701 3.056732 2.526782 34 H 7.712903 7.543729 8.423013 3.939480 4.298079 35 H 8.296739 8.037847 9.072879 3.355568 4.373641 36 H 7.929470 4.896259 6.689872 5.887999 4.246591 37 H 5.619072 5.352429 5.622633 7.005500 6.092887 38 H 10.888394 9.189410 10.843120 2.509177 2.609240 39 O 6.095654 5.265847 6.470848 4.868883 5.313476 40 H 5.989284 5.221149 6.333267 5.712711 6.121725 41 O 5.003844 6.158848 6.379668 6.371699 6.873538 42 H 5.863232 7.030993 7.303774 6.228165 6.934869 26 27 28 29 30 26 C 0.000000 27 C 1.532988 0.000000 28 H 7.175995 6.407562 0.000000 29 H 4.799824 3.699502 4.266977 0.000000 30 H 4.299696 4.463767 4.276751 4.283075 0.000000 31 H 1.090157 2.189586 7.405180 5.563708 4.540949 32 H 1.092451 2.147853 8.172759 5.416347 5.228692 33 H 2.167663 1.095136 5.528632 3.483109 4.001869 34 H 2.193287 3.068470 6.219504 4.844665 2.451639 35 H 2.206142 3.365672 7.568753 5.323178 3.783575 36 H 6.597602 5.468575 2.475565 2.442950 4.933007 37 H 6.226753 5.991579 2.476758 4.933366 2.458768 38 H 2.180662 1.091006 7.134801 4.320657 5.526623 39 O 5.853068 6.086824 7.568992 5.144207 4.792201 40 H 6.806668 7.019083 8.132971 5.825606 5.567943 41 O 6.191925 6.889359 7.869287 6.679146 4.236557 42 H 5.823469 6.703810 8.372451 7.003872 4.452522 31 32 33 34 35 31 H 0.000000 32 H 1.757503 0.000000 33 H 2.460259 3.048235 0.000000 34 H 2.384010 3.017928 3.061145 0.000000 35 H 2.795053 2.371515 3.880383 1.741707 0.000000 36 H 7.098577 7.412252 4.820002 6.274034 7.220704 37 H 6.304220 7.263383 5.178836 4.673769 6.178022 38 H 2.618492 2.422360 1.760829 4.057185 4.209603 39 O 6.735667 6.008302 6.455176 4.970599 4.277426 40 H 7.691453 6.929835 7.382953 5.898604 5.191036 41 O 6.731721 6.504437 7.068923 4.550841 4.189410 42 H 6.307817 6.042610 6.966343 4.267962 3.697783 36 37 38 39 40 36 H 0.000000 37 H 4.280031 0.000000 38 H 6.025627 6.916523 0.000000 39 O 6.908729 6.691461 6.985183 0.000000 40 H 7.474034 7.320684 7.899434 0.959820 0.000000 41 O 8.037344 6.201780 7.909181 2.726250 3.033363 42 H 8.508717 6.606148 7.683967 3.142784 3.555017 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3853254 0.2177286 0.1624939 Leave Link 202 at Tue Mar 6 10:13:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2060.8636325163 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033047110 Hartrees. Nuclear repulsion after empirical dispersion term = 2060.8603278053 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20515 GePol: Number of points with low weight = 236 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 390.941 Ang**2 GePol: Cavity volume = 491.581 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152255708 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2060.8451022345 Hartrees. Leave Link 301 at Tue Mar 6 10:13:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45007 LenP2D= 97361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.83D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 10:13:51 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 10:13:51 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000005 -0.000016 0.000033 Rot= 1.000000 0.000016 0.000005 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46657802593 Leave Link 401 at Tue Mar 6 10:14:00 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1901 1332. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 9.06D-13 for 1730 1172. E= -1479.00782429561 DIIS: error= 2.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00782429561 IErMin= 1 ErrMin= 2.30D-04 ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 2.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=4.59D-04 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 E= -1479.00786168176 Delta-E= -0.000037386148 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00786168176 IErMin= 2 ErrMin= 6.19D-05 ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.05D-04 DE=-3.74D-05 OVMax= 4.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.09D+00 E= -1479.00786403128 Delta-E= -0.000002349522 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00786403128 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 8.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.218D+00 0.819D+00 Coeff: -0.370D-01 0.218D+00 0.819D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.82D-07 MaxDP=5.12D-05 DE=-2.35D-06 OVMax= 1.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.90D-07 CP: 1.00D+00 1.13D+00 8.84D-01 E= -1479.00786414615 Delta-E= -0.000000114870 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00786414615 IErMin= 4 ErrMin= 9.25D-06 ErrMax= 9.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.112D+00 0.489D+00 0.622D+00 Coeff: 0.210D-02-0.112D+00 0.489D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=3.21D-05 DE=-1.15D-07 OVMax= 6.80D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.73D-01 E= -1479.00786423626 Delta-E= -0.000000090115 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00786423626 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 9.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.564D-01 0.119D+00 0.216D+00 0.718D+00 Coeff: 0.317D-02-0.564D-01 0.119D+00 0.216D+00 0.718D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=3.88D-06 DE=-9.01D-08 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.81D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.11D-01 8.40D-01 E= -1479.00786423882 Delta-E= -0.000000002553 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00786423882 IErMin= 6 ErrMin= 4.95D-07 ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.131D-01 0.302D-02 0.310D-01 0.300D+00 0.678D+00 Coeff: 0.114D-02-0.131D-01 0.302D-02 0.310D-01 0.300D+00 0.678D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=2.51D-06 DE=-2.55D-09 OVMax= 4.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.13D-01 8.84D-01 CP: 8.95D-01 E= -1479.00786423908 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00786423908 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 3.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-04 0.319D-02-0.150D-01-0.179D-01 0.125D-01 0.231D+00 Coeff-Com: 0.786D+00 Coeff: -0.224D-04 0.319D-02-0.150D-01-0.179D-01 0.125D-01 0.231D+00 Coeff: 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=6.97D-07 DE=-2.60D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.12D+00 1.09D+00 7.16D-01 8.99D-01 CP: 9.75D-01 9.13D-01 E= -1479.00786423911 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00786423911 IErMin= 8 ErrMin= 8.89D-08 ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-04 0.263D-02-0.837D-02-0.119D-01-0.130D-01 0.774D-01 Coeff-Com: 0.411D+00 0.542D+00 Coeff: -0.896D-04 0.263D-02-0.837D-02-0.119D-01-0.130D-01 0.774D-01 Coeff: 0.411D+00 0.542D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=1.45D-07 DE=-3.41D-11 OVMax= 6.71D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00786424 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737369842D+03 PE=-7.601289163346D+03 EE= 2.587698827030D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Tue Mar 6 10:30:14 2018, MaxMem= 3087007744 cpu: 11629.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 10:30:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50962176D+02 Leave Link 801 at Tue Mar 6 10:30:14 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 10:30:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 10:30:15 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 10:30:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 10:30:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45007 LenP2D= 97361. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 10:30:37 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 10:30:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 10:35:27 2018, MaxMem= 3087007744 cpu: 3469.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.05885639D-01-1.75361946D-01 1.62634694D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000025489 -0.000121728 -0.000108460 2 6 -0.000067281 0.000032403 -0.000034819 3 6 -0.000324802 0.000261897 -0.000052310 4 6 0.000099649 -0.000124957 -0.000059210 5 6 -0.000386485 0.000349194 -0.000029946 6 6 0.000053766 -0.000041694 -0.000038106 7 6 -0.000204504 0.000186256 -0.000049547 8 8 0.000002472 -0.000040769 -0.000101605 9 14 0.000070903 0.000026550 0.000004642 10 1 0.000004588 -0.000005981 -0.000007849 11 6 0.000006704 -0.000039595 -0.000050767 12 6 0.000042079 -0.000088779 0.000091515 13 6 0.000078786 -0.000036232 0.000036887 14 6 0.000050464 0.000008275 0.000018317 15 6 0.000136445 -0.000112378 0.000074205 16 6 0.000077657 -0.000016088 0.000037110 17 6 0.000160451 -0.000133891 0.000090398 18 6 0.000130432 -0.000086769 0.000070113 19 1 0.000001358 0.000006261 -0.000000156 20 1 0.000015172 -0.000015440 0.000008493 21 1 0.000005046 0.000001784 0.000001919 22 1 0.000016484 -0.000017099 0.000009311 23 1 0.000012520 -0.000008906 0.000006842 24 1 0.000013261 -0.000003383 0.000014086 25 1 -0.000001832 -0.000015123 0.000015035 26 6 0.000006937 -0.000043429 -0.000038262 27 6 -0.000016401 -0.000119838 0.000053091 28 1 -0.000021541 0.000020309 -0.000003974 29 1 -0.000043007 0.000025639 -0.000005655 30 1 0.000030545 -0.000018746 -0.000000181 31 1 -0.000001432 -0.000003508 -0.000009247 32 1 0.000003387 0.000002010 0.000000191 33 1 -0.000007845 -0.000013262 0.000001067 34 1 -0.000000007 -0.000003728 -0.000005314 35 1 0.000000976 -0.000002356 -0.000004411 36 1 -0.000057858 0.000035518 -0.000008243 37 1 0.000021099 -0.000009213 -0.000004916 38 1 -0.000000704 -0.000011826 0.000009579 39 8 0.000072918 0.000054505 0.000074235 40 1 0.000009083 0.000004462 0.000010910 41 8 -0.000011793 0.000111023 -0.000012583 42 1 -0.000003179 0.000008632 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386485 RMS 0.000081423 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 10:35:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 300 Point Number: 305 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.452963 -0.319842 -1.293135 2 6 1.516563 -0.369852 0.538024 3 6 2.359028 0.467964 1.265956 4 6 0.721391 -1.282567 1.231251 5 6 2.412083 0.389903 2.651391 6 6 0.791694 -1.377169 2.612689 7 6 1.638176 -0.540929 3.327313 8 8 -0.330108 -0.537635 -1.265083 9 14 -1.638190 0.390234 -1.307796 10 1 1.187540 0.929972 -1.872352 11 6 1.518343 -1.971761 -2.124936 12 6 3.316150 -0.136463 -1.598809 13 6 -2.271530 0.930390 0.354984 14 6 -3.450094 0.418237 0.901704 15 6 -1.552150 1.867825 1.102550 16 6 -3.897229 0.829468 2.150925 17 6 -1.992260 2.281257 2.351689 18 6 -3.168632 1.761557 2.876624 19 1 -4.025069 -0.306044 0.337001 20 1 -0.632407 2.283235 0.702345 21 1 -4.815375 0.424188 2.558008 22 1 -1.420346 3.007430 2.915811 23 1 -3.516314 2.083946 3.850287 24 1 3.407581 0.249463 -2.621781 25 1 3.825085 0.572670 -0.949074 26 6 2.958061 -2.378688 -2.430174 27 6 3.884148 -1.542954 -1.539127 28 1 1.686333 -0.607966 4.406649 29 1 2.969757 1.204640 0.763248 30 1 0.031102 -1.910297 0.684454 31 1 3.104487 -3.448926 -2.283230 32 1 3.189059 -2.160321 -3.475355 33 1 3.850598 -1.915516 -0.509858 34 1 1.025627 -2.653086 -1.429717 35 1 0.877334 -1.921290 -3.003257 36 1 3.062522 1.058987 3.200086 37 1 0.173051 -2.097750 3.131953 38 1 4.920482 -1.607402 -1.874018 39 8 -1.213513 1.719694 -2.185963 40 1 -1.862350 2.423733 -2.253746 41 8 -2.897487 -0.415027 -1.986866 42 1 -2.692887 -1.001541 -2.718339 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 33.83931 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. Point Number306 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 10:35:27 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453124 -0.320677 -1.293876 2 6 0 1.515260 -0.369388 0.537232 3 6 0 2.353496 0.472610 1.265177 4 6 0 0.723077 -1.284752 1.230300 5 6 0 2.405342 0.396031 2.650748 6 6 0 0.792440 -1.377977 2.611877 7 6 0 1.634667 -0.537541 3.326617 8 8 0 -0.330063 -0.538191 -1.266426 9 14 0 -1.637659 0.390425 -1.307758 10 1 0 1.188452 0.928832 -1.874025 11 6 0 1.518470 -1.972451 -2.125833 12 6 0 3.316866 -0.138053 -1.597210 13 6 0 -2.270141 0.929720 0.355629 14 6 0 -3.449222 0.418406 0.902017 15 6 0 -1.549706 1.865795 1.103878 16 6 0 -3.895885 0.829194 2.151552 17 6 0 -1.989396 2.278857 2.353290 18 6 0 -3.166326 1.760049 2.877865 19 1 0 -4.024960 -0.304872 0.336809 20 1 0 -0.629326 2.280234 0.704102 21 1 0 -4.814420 0.424546 2.558385 22 1 0 -1.416678 3.003986 2.917940 23 1 0 -3.513665 2.082132 3.851752 24 1 0 3.410316 0.249038 -2.619544 25 1 0 3.825221 0.569754 -0.945546 26 6 0 2.958179 -2.379425 -2.430841 27 6 0 3.883864 -1.545014 -1.538191 28 1 0 1.682000 -0.603462 4.406058 29 1 0 2.961602 1.211337 0.762204 30 1 0 0.035769 -1.915631 0.683328 31 1 0 3.104219 -3.449888 -2.285136 32 1 0 3.189815 -2.159817 -3.475627 33 1 0 3.849011 -1.918466 -0.509283 34 1 0 1.025628 -2.653893 -1.430811 35 1 0 0.877536 -1.921782 -3.004194 36 1 0 3.052333 1.068313 3.199607 37 1 0 0.176348 -2.100718 3.131166 38 1 0 4.920518 -1.609799 -1.872029 39 8 0 -1.212537 1.720385 -2.184984 40 1 0 -1.860784 2.425089 -2.251487 41 8 0 -2.897655 -0.413575 -1.987029 42 1 0 -2.693565 -0.999761 -2.718908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832809 0.000000 3 C 2.826433 1.393379 0.000000 4 C 2.798905 1.394915 2.397457 0.000000 5 C 4.120733 2.417656 1.388653 2.769967 0.000000 6 C 4.099913 2.417410 2.770409 1.386455 2.397930 7 C 4.629140 2.796999 2.405547 2.404967 1.386469 8 O 1.796614 2.585903 3.825208 2.810710 4.868209 9 Si 3.171560 3.731247 4.749323 3.849809 5.658238 10 H 1.402817 2.757959 3.379357 3.841010 4.715746 11 C 1.850616 3.108333 4.263161 3.516988 5.404810 12 C 1.897076 2.802702 3.081274 4.004681 4.377359 13 C 4.259937 4.006236 4.734369 3.824695 5.235699 14 C 5.422286 5.039819 5.814324 4.518473 6.110195 15 C 4.421185 3.835512 4.147526 3.886833 4.493931 16 C 6.465684 5.772618 6.321992 5.162585 6.335795 17 C 5.648924 4.753302 4.827756 4.617134 4.790327 18 C 6.562938 5.650691 5.892936 5.206989 5.740698 19 H 5.715661 5.544220 6.492384 4.929741 6.869816 20 H 3.885003 3.412857 3.532639 3.849026 4.068029 21 H 7.394416 6.691805 7.283799 5.945535 7.220410 22 H 6.085108 5.063960 4.832567 5.081334 4.634723 23 H 7.544532 6.502775 6.610939 6.013144 6.270566 24 H 2.431579 3.733487 4.032110 4.939136 5.367267 25 H 2.557547 2.901127 2.657576 4.218625 3.870345 26 C 2.792190 3.864158 4.707472 4.426956 5.816471 27 C 2.732615 3.361511 3.777791 4.209851 4.847772 28 H 5.711532 3.879485 3.387325 3.386610 2.145536 29 H 2.974901 2.154346 1.080968 3.385345 2.130902 30 H 2.908971 2.145019 3.378476 1.081471 3.850896 31 H 3.674327 4.469903 5.343622 4.766124 6.296227 32 H 3.340445 4.702425 5.486741 5.384819 6.684327 33 H 2.984759 2.990188 3.332044 3.633070 4.174550 34 H 2.376005 3.054815 4.336658 3.007922 5.278709 35 H 2.412473 3.918969 5.112641 4.284927 6.299588 36 H 4.967711 3.393791 2.141321 3.852339 1.082500 37 H 4.937580 3.393919 3.852779 2.139628 3.381268 38 H 3.744184 4.351889 4.557202 5.229589 5.550223 39 O 3.473580 4.383890 5.116361 4.943846 6.182820 40 H 4.408882 5.194587 5.825741 5.706321 6.807997 41 O 4.406628 5.084060 6.239933 4.921367 7.091278 42 H 4.436993 5.358548 6.596487 5.229810 7.535270 6 7 8 9 10 6 C 0.000000 7 C 1.387996 0.000000 8 O 4.123892 4.995618 0.000000 9 Si 4.939247 5.748623 1.604320 0.000000 10 H 5.059793 5.421811 2.197094 2.932140 0.000000 11 C 4.829743 5.639298 2.492540 4.026608 2.930830 12 C 5.062267 5.218569 3.683696 4.991030 2.396876 13 C 4.449216 5.121245 2.923992 1.859498 4.115000 14 C 4.913483 5.713007 3.917445 2.857561 5.429085 15 C 4.275718 4.566927 3.589571 2.828506 4.152507 16 C 5.202297 5.816850 5.125173 4.154387 6.485806 17 C 4.601946 4.691832 4.877652 4.134389 5.458157 18 C 5.058634 5.341332 5.522811 4.661774 6.498882 19 H 5.434596 6.405034 4.034484 2.981148 5.795643 20 H 4.363890 4.465770 3.451965 2.938656 3.431813 21 H 5.889723 6.565555 5.972061 5.004003 7.478974 22 H 4.916856 4.692562 5.588978 4.973537 5.835743 23 H 5.661464 5.800325 6.572454 5.744721 7.498301 24 H 6.071921 6.255275 4.054762 5.217550 2.440205 25 H 5.064255 4.927069 4.312411 5.477811 2.818432 26 C 5.578739 6.188097 3.944431 5.482254 3.792960 27 C 5.177631 5.453462 4.341051 5.855445 3.673954 28 H 2.147155 1.082487 6.019113 6.682488 6.483128 29 H 3.851116 3.375728 4.243965 5.109974 3.189604 30 H 2.140309 3.382688 2.415101 3.476015 3.994960 31 H 5.798092 6.491003 4.616280 6.179699 4.797121 32 H 6.589111 7.163853 4.460917 5.874342 4.013768 33 H 4.401862 4.639440 4.465767 6.006004 4.128946 34 H 4.245664 5.242422 2.518157 4.046740 3.613706 35 H 5.642979 6.524457 2.528331 3.814499 3.082199 36 H 3.381845 2.145851 5.828113 6.540023 5.406963 37 H 1.082398 2.146723 4.694332 5.403745 5.937547 38 H 6.099195 6.242794 5.392930 6.879605 4.513642 39 O 6.052244 6.601708 2.593005 1.648953 2.547156 40 H 6.719763 7.218767 3.477712 2.253945 3.417471 41 O 5.974680 6.985137 2.669706 1.641772 4.302453 42 H 6.380638 7.449538 2.812276 2.244749 4.416261 11 12 13 14 15 11 C 0.000000 12 C 2.622725 0.000000 13 C 5.379017 6.014014 0.000000 14 C 6.289836 7.234344 1.396500 0.000000 15 C 5.880210 5.915641 1.398264 2.396632 0.000000 16 C 7.447179 8.186120 2.424559 1.389097 2.770689 17 C 7.102203 7.043033 2.426858 2.774629 1.387436 18 C 7.804861 8.103139 2.802546 2.404997 2.402430 19 H 6.290869 7.594120 2.145684 1.083543 3.380396 20 H 5.541380 5.168808 2.153508 3.384877 1.085671 21 H 8.233650 9.148951 3.403042 2.146476 3.853719 22 H 7.669398 7.257095 3.405352 3.857513 2.145692 23 H 8.803042 9.015351 3.885522 3.387193 3.384486 24 H 2.959366 1.097150 6.448456 7.712545 6.409337 25 H 3.630012 1.088155 6.243082 7.506925 5.896584 26 C 1.526899 2.418129 6.786029 7.745359 7.130018 27 C 2.474493 1.518061 6.898017 7.973944 6.938143 28 H 6.675812 6.239281 5.863108 6.296980 5.238849 29 H 4.534302 2.741150 5.255069 6.461188 4.571319 30 H 3.176951 4.373355 3.677041 4.200085 4.121866 31 H 2.173201 3.389205 7.418784 8.250409 7.835875 32 H 2.156489 2.762629 7.350843 8.359893 7.722725 33 H 2.836824 2.153285 6.804723 7.792108 6.787420 34 H 1.091014 3.406892 5.186111 5.908078 5.786586 35 H 1.088522 3.333410 5.415473 6.281386 6.092086 36 H 6.321336 4.953257 6.036237 6.926148 5.119260 37 H 5.427133 6.006034 4.782517 4.945690 4.777278 38 H 3.430724 2.193915 7.944633 9.047734 7.924618 39 O 4.593357 4.931000 2.863284 4.028335 3.309297 40 H 5.547387 5.814278 3.033275 4.061342 3.415854 41 O 4.685245 6.232827 2.772411 3.056633 4.070160 42 H 4.363382 6.174628 3.654444 3.961478 4.912588 16 17 18 19 20 16 C 0.000000 17 C 2.403523 0.000000 18 C 1.387904 1.389065 0.000000 19 H 2.143842 3.858157 3.384984 0.000000 20 H 3.856299 2.137666 3.381155 4.283458 0.000000 21 H 1.083033 3.385453 2.145193 2.467935 4.939329 22 H 3.385785 1.082889 2.147150 4.941045 2.458622 23 H 2.146305 2.146505 1.082976 4.279490 4.273916 24 H 8.745314 7.616176 8.703843 8.020609 5.611692 25 H 8.323149 6.900227 8.057109 8.002172 5.048769 26 C 8.847132 8.310595 9.100943 7.792809 6.664119 27 C 8.931716 8.016283 8.951545 8.222109 6.326870 28 H 6.184505 5.099094 5.606052 7.015507 5.230909 29 H 7.007242 5.308816 6.506043 7.161836 3.747089 30 H 5.014743 4.948110 5.346029 4.382253 4.248302 31 H 9.327176 8.959823 9.649858 8.221370 7.463860 32 H 9.529243 8.972309 9.804730 8.368301 7.195139 33 H 8.637887 7.739434 8.615056 8.082015 6.257546 34 H 7.013309 6.909545 7.457885 5.843870 5.625152 35 H 7.545538 7.386969 8.031645 6.149079 5.803364 36 H 7.030884 5.253637 6.265280 7.756889 4.609871 37 H 5.111468 4.947344 5.113037 5.355789 5.072721 38 H 9.993340 8.984535 9.965661 9.306093 7.250487 39 O 5.176884 4.638032 5.426906 4.286120 3.000064 40 H 5.106395 4.608894 5.334508 4.340002 3.205149 41 O 4.434951 5.187726 5.335168 2.585122 4.432168 42 H 5.339665 6.080492 6.258108 3.404833 5.170730 21 22 23 24 25 21 H 0.000000 22 H 4.281057 0.000000 23 H 2.472317 2.473697 0.000000 24 H 9.720497 7.845594 9.652949 0.000000 25 H 9.324271 6.951943 8.897224 1.754216 0.000000 26 C 9.652354 8.759563 10.062863 2.673734 3.414019 27 C 9.814339 8.285303 9.845359 2.147602 2.197023 28 H 6.831850 4.982969 5.874913 7.285116 5.882984 29 H 8.019465 5.199050 7.227217 3.544515 2.018385 30 H 5.702333 5.595152 6.214458 5.194452 4.815633 31 H 10.058618 9.442617 10.585888 3.726604 4.297891 32 H 10.351619 9.421377 10.799132 2.565946 3.775660 33 H 9.484478 7.981470 9.446290 3.056751 2.526288 34 H 7.713406 7.542419 8.422623 3.940410 4.297104 35 H 8.297344 8.037306 9.072925 3.357885 4.374315 36 H 7.919054 4.878343 6.675736 5.887434 4.245964 37 H 5.622526 5.351748 5.624204 7.003611 6.088126 38 H 10.887431 9.186450 10.841008 2.508936 2.609309 39 O 6.095270 5.265847 6.470567 4.870778 5.314053 40 H 5.988407 5.220664 6.332390 5.714470 6.121961 41 O 5.003722 6.158875 6.379607 6.374138 6.873768 42 H 5.863148 7.030967 7.303711 6.231111 6.935616 26 27 28 29 30 26 C 0.000000 27 C 1.532958 0.000000 28 H 7.178152 6.408496 0.000000 29 H 4.805114 3.706731 4.267147 0.000000 30 H 4.295769 4.458738 4.276749 4.283065 0.000000 31 H 1.090160 2.189593 7.409246 5.570785 4.536641 32 H 1.092456 2.147869 8.174148 5.419961 5.225375 33 H 2.167591 1.095141 5.530438 3.492827 3.995390 34 H 2.193204 3.067679 6.221264 4.847403 2.448354 35 H 2.206183 3.365876 7.569476 5.324051 3.782384 36 H 6.602856 5.474272 2.475514 2.443280 4.933076 37 H 6.225125 5.988103 2.476714 4.933490 2.458847 38 H 2.180681 1.091007 7.135481 4.328434 5.521246 39 O 5.853525 6.087238 7.564420 5.135025 4.796467 40 H 6.807197 7.019365 8.126890 5.814717 5.572423 41 O 6.192925 6.889892 7.866439 6.673044 4.241693 42 H 5.824832 6.704772 8.370649 6.999144 4.456826 31 32 33 34 35 31 H 0.000000 32 H 1.757521 0.000000 33 H 2.460411 3.048276 0.000000 34 H 2.384119 3.018127 3.059666 0.000000 35 H 2.794686 2.371823 3.879981 1.741681 0.000000 36 H 7.106281 7.416095 4.828189 6.277190 7.222019 37 H 6.303096 7.261831 5.174411 4.673211 6.177890 38 H 2.618306 2.422680 1.760818 4.056473 4.210086 39 O 6.736181 6.008530 6.455112 4.971164 4.278422 40 H 7.692057 6.930255 7.382649 5.899232 5.192326 41 O 6.732798 6.505580 7.068658 4.551983 4.190631 42 H 6.309167 6.044214 6.966474 4.269397 3.699227 36 37 38 39 40 36 H 0.000000 37 H 4.280039 0.000000 38 H 6.031906 6.912316 0.000000 39 O 6.899865 6.692629 6.985873 0.000000 40 H 7.462841 7.321597 7.900023 0.959820 0.000000 41 O 8.031161 6.204181 7.909994 2.726278 3.033653 42 H 8.504181 6.608470 7.685285 3.142883 3.555503 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3854672 0.2178201 0.1625738 Leave Link 202 at Tue Mar 6 10:35:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2061.0780667684 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033053138 Hartrees. Nuclear repulsion after empirical dispersion term = 2061.0747614545 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3492 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20513 GePol: Number of points with low weight = 239 GePol: Fraction of low-weight points (<1% of avg) = 6.84% GePol: Cavity surface area = 390.878 Ang**2 GePol: Cavity volume = 491.582 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152223517 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2061.0595391028 Hartrees. Leave Link 301 at Tue Mar 6 10:35:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45011 LenP2D= 97376. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.83D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 10:35:31 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 10:35:31 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 -0.000014 0.000033 Rot= 1.000000 0.000016 0.000007 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46660371646 Leave Link 401 at Tue Mar 6 10:35:40 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2562 854. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-13 for 1730 1174. E= -1479.00785625963 DIIS: error= 2.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00785625963 IErMin= 1 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.728 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.44D-04 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 E= -1479.00789309341 Delta-E= -0.000036833781 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00789309341 IErMin= 2 ErrMin= 6.10D-05 ErrMax= 6.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.03D-04 DE=-3.68D-05 OVMax= 4.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.10D+00 E= -1479.00789540341 Delta-E= -0.000002310001 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00789540341 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 7.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.220D+00 0.817D+00 Coeff: -0.371D-01 0.220D+00 0.817D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=5.21D-05 DE=-2.31D-06 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.00D+00 1.13D+00 8.83D-01 E= -1479.00789551645 Delta-E= -0.000000113038 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00789551645 IErMin= 4 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-08 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.113D+00 0.488D+00 0.622D+00 Coeff: 0.213D-02-0.113D+00 0.488D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=3.20D-05 DE=-1.13D-07 OVMax= 6.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.73D-01 E= -1479.00789560522 Delta-E= -0.000000088771 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00789560522 IErMin= 5 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 9.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.561D-01 0.118D+00 0.214D+00 0.721D+00 Coeff: 0.317D-02-0.561D-01 0.118D+00 0.214D+00 0.721D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=3.95D-06 DE=-8.88D-08 OVMax= 1.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.74D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.11D-01 8.43D-01 E= -1479.00789560764 Delta-E= -0.000000002423 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00789560764 IErMin= 6 ErrMin= 4.84D-07 ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.285D-02 0.306D-01 0.301D+00 0.677D+00 Coeff: 0.114D-02-0.130D-01 0.285D-02 0.306D-01 0.301D+00 0.677D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.49D-06 DE=-2.42D-09 OVMax= 4.50D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.13D-01 8.88D-01 CP: 8.94D-01 E= -1479.00789560791 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00789560791 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-04 0.322D-02-0.151D-01-0.180D-01 0.123D-01 0.232D+00 Coeff-Com: 0.786D+00 Coeff: -0.247D-04 0.322D-02-0.151D-01-0.180D-01 0.123D-01 0.232D+00 Coeff: 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=6.88D-07 DE=-2.72D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.46D-09 CP: 1.00D+00 1.12D+00 1.09D+00 7.16D-01 9.03D-01 CP: 9.74D-01 9.13D-01 E= -1479.00789560794 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00789560794 IErMin= 8 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-04 0.264D-02-0.839D-02-0.119D-01-0.131D-01 0.782D-01 Coeff-Com: 0.412D+00 0.540D+00 Coeff: -0.903D-04 0.264D-02-0.839D-02-0.119D-01-0.131D-01 0.782D-01 Coeff: 0.412D+00 0.540D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=1.46D-07 DE=-2.23D-11 OVMax= 6.70D-07 Error on total polarization charges = 0.00935 SCF Done: E(RM062X) = -1479.00789561 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737340918D+03 PE=-7.601718320096D+03 EE= 2.587913544467D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Tue Mar 6 10:51:54 2018, MaxMem= 3087007744 cpu: 11636.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 10:51:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50772921D+02 Leave Link 801 at Tue Mar 6 10:51:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 10:51:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 10:51:55 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 10:51:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 10:51:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45011 LenP2D= 97376. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 10:52:18 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 10:52:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 10:57:08 2018, MaxMem= 3087007744 cpu: 3476.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.06304681D-01-1.75627677D-01 1.62908083D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000024646 -0.000122074 -0.000108653 2 6 -0.000068836 0.000032055 -0.000035374 3 6 -0.000325149 0.000258606 -0.000052852 4 6 0.000095093 -0.000121093 -0.000057469 5 6 -0.000388066 0.000348447 -0.000032194 6 6 0.000048006 -0.000035876 -0.000037268 7 6 -0.000208720 0.000189882 -0.000048902 8 8 0.000002701 -0.000042240 -0.000103893 9 14 0.000071767 0.000024149 0.000003969 10 1 0.000004516 -0.000005909 -0.000007767 11 6 0.000008107 -0.000039335 -0.000051488 12 6 0.000041101 -0.000087293 0.000091636 13 6 0.000080812 -0.000038475 0.000037722 14 6 0.000049546 0.000010729 0.000016579 15 6 0.000144332 -0.000120747 0.000077322 16 6 0.000076944 -0.000013052 0.000035623 17 6 0.000165409 -0.000139432 0.000092743 18 6 0.000132086 -0.000087409 0.000069755 19 1 0.000001208 0.000006913 -0.000000327 20 1 0.000015356 -0.000016438 0.000008921 21 1 0.000004908 0.000002376 0.000001643 22 1 0.000016908 -0.000017977 0.000009514 23 1 0.000012617 -0.000008860 0.000006784 24 1 0.000013105 -0.000003262 0.000013933 25 1 -0.000001774 -0.000014869 0.000014859 26 6 0.000008875 -0.000041685 -0.000038484 27 6 -0.000015819 -0.000117705 0.000053748 28 1 -0.000022022 0.000020745 -0.000004031 29 1 -0.000042140 0.000025365 -0.000005881 30 1 0.000029787 -0.000018540 -0.000000080 31 1 -0.000001183 -0.000003306 -0.000009307 32 1 0.000003568 0.000002212 0.000000251 33 1 -0.000007874 -0.000013058 0.000001103 34 1 0.000000136 -0.000003746 -0.000005384 35 1 0.000001130 -0.000002348 -0.000004479 36 1 -0.000057376 0.000035628 -0.000008275 37 1 0.000020032 -0.000008745 -0.000004545 38 1 -0.000000644 -0.000011567 0.000009692 39 8 0.000072752 0.000053981 0.000074596 40 1 0.000009555 0.000004203 0.000011307 41 8 -0.000012053 0.000110758 -0.000012637 42 1 -0.000003346 0.000008994 -0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388066 RMS 0.000081815 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 10:57:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 300 Point Number: 306 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453124 -0.320677 -1.293876 2 6 1.515260 -0.369388 0.537232 3 6 2.353496 0.472610 1.265177 4 6 0.723077 -1.284752 1.230300 5 6 2.405342 0.396031 2.650748 6 6 0.792440 -1.377977 2.611877 7 6 1.634667 -0.537541 3.326617 8 8 -0.330063 -0.538191 -1.266426 9 14 -1.637659 0.390425 -1.307758 10 1 1.188452 0.928832 -1.874025 11 6 1.518470 -1.972451 -2.125833 12 6 3.316866 -0.138053 -1.597210 13 6 -2.270141 0.929720 0.355629 14 6 -3.449222 0.418406 0.902017 15 6 -1.549706 1.865795 1.103878 16 6 -3.895885 0.829194 2.151552 17 6 -1.989396 2.278857 2.353290 18 6 -3.166326 1.760049 2.877865 19 1 -4.024960 -0.304872 0.336809 20 1 -0.629326 2.280234 0.704102 21 1 -4.814420 0.424546 2.558385 22 1 -1.416678 3.003986 2.917940 23 1 -3.513665 2.082132 3.851752 24 1 3.410316 0.249038 -2.619544 25 1 3.825221 0.569754 -0.945546 26 6 2.958179 -2.379425 -2.430841 27 6 3.883864 -1.545014 -1.538191 28 1 1.682000 -0.603462 4.406058 29 1 2.961602 1.211337 0.762204 30 1 0.035769 -1.915631 0.683328 31 1 3.104219 -3.449888 -2.285136 32 1 3.189815 -2.159817 -3.475627 33 1 3.849011 -1.918466 -0.509283 34 1 1.025628 -2.653893 -1.430811 35 1 0.877536 -1.921782 -3.004194 36 1 3.052333 1.068313 3.199607 37 1 0.176348 -2.100718 3.131166 38 1 4.920518 -1.609799 -1.872029 39 8 -1.212537 1.720385 -2.184984 40 1 -1.860784 2.425089 -2.251487 41 8 -2.897655 -0.413575 -1.987029 42 1 -2.693565 -0.999761 -2.718908 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 33.95082 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. Point Number307 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 10:57:08 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453276 -0.321509 -1.294615 2 6 0 1.513935 -0.368930 0.536442 3 6 0 2.347986 0.477180 1.264377 4 6 0 0.724679 -1.286856 1.229375 5 6 0 2.398600 0.402116 2.650082 6 6 0 0.793084 -1.378678 2.611092 7 6 0 1.631093 -0.534106 3.325925 8 8 0 -0.330014 -0.538767 -1.267795 9 14 0 -1.637123 0.390595 -1.307726 10 1 0 1.189345 0.927703 -1.875673 11 6 0 1.518622 -1.973134 -2.126736 12 6 0 3.317560 -0.139603 -1.595620 13 6 0 -2.268715 0.929008 0.356286 14 6 0 -3.448371 0.418622 0.902299 15 6 0 -1.547151 1.863630 1.105264 16 6 0 -3.894562 0.828978 2.152143 17 6 0 -1.986446 2.276361 2.354927 18 6 0 -3.163996 1.758541 2.879095 19 1 0 -4.024915 -0.303591 0.336554 20 1 0 -0.626064 2.276993 0.705966 21 1 0 -4.813528 0.425026 2.558698 22 1 0 -1.412884 3.000392 2.920132 23 1 0 -3.511001 2.080342 3.853194 24 1 0 3.413002 0.248626 -2.617323 25 1 0 3.825324 0.566916 -0.942068 26 6 0 2.958331 -2.380130 -2.431503 27 6 0 3.883591 -1.547020 -1.537250 28 1 0 1.677585 -0.598890 4.405471 29 1 0 2.953551 1.217857 0.761114 30 1 0 0.040321 -1.920839 0.682250 31 1 0 3.104008 -3.450813 -2.287033 32 1 0 3.190610 -2.159279 -3.475890 33 1 0 3.847433 -1.921354 -0.508702 34 1 0 1.025659 -2.654703 -1.431916 35 1 0 0.877772 -1.922275 -3.005142 36 1 0 3.042185 1.077540 3.199083 37 1 0 0.179494 -2.103510 3.130426 38 1 0 4.920567 -1.612125 -1.870027 39 8 0 -1.211564 1.721061 -2.184005 40 1 0 -1.859197 2.426454 -2.249168 41 8 0 -2.897827 -0.412132 -1.987189 42 1 0 -2.694267 -0.997947 -2.719512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832675 0.000000 3 C 2.826102 1.393353 0.000000 4 C 2.798799 1.394873 2.397535 0.000000 5 C 4.120426 2.417565 1.388660 2.770027 0.000000 6 C 4.099757 2.417311 2.770482 1.386454 2.398006 7 C 4.628845 2.796825 2.405539 2.404941 1.386486 8 O 1.796676 2.585394 3.823053 2.812094 4.866248 9 Si 3.171408 3.729208 4.743870 3.850821 5.652560 10 H 1.402789 2.757700 3.377178 3.842071 4.713916 11 C 1.850557 3.109020 4.265153 3.516362 5.406863 12 C 1.897168 2.802024 3.082220 4.002476 4.377663 13 C 4.259400 4.003192 4.726808 3.825277 5.227136 14 C 5.422211 5.037714 5.807950 4.519953 6.102630 15 C 4.420047 3.831204 4.137590 3.886151 4.482347 16 C 6.465535 5.770383 6.315164 5.163878 6.327247 17 C 5.647989 4.749433 4.818055 4.616663 4.777922 18 C 6.562444 5.647760 5.884823 5.207476 5.730167 19 H 5.715909 5.542841 6.487244 4.931793 6.863817 20 H 3.883065 3.407234 3.520813 3.847009 4.055040 21 H 7.394469 6.690042 7.277724 5.947215 7.212743 22 H 6.083913 5.059701 4.822060 5.080189 4.620755 23 H 7.544063 6.499982 6.603017 6.013604 6.259977 24 H 2.432105 3.732836 4.031637 4.937800 5.366389 25 H 2.557382 2.899021 2.656874 4.214931 3.868624 26 C 2.792065 3.865217 4.711292 4.425661 5.820370 27 C 2.732614 3.362047 3.782140 4.207211 4.851606 28 H 5.711238 3.879311 3.387305 3.386578 2.145522 29 H 2.974306 2.154266 1.081010 3.385369 2.131104 30 H 2.909002 2.145045 3.378563 1.081492 3.850970 31 H 3.674555 4.471951 5.349132 4.765401 6.302204 32 H 3.339714 4.702701 5.489177 5.383443 6.686970 33 H 2.984820 2.991247 3.338430 3.629751 4.180377 34 H 2.376026 3.055749 4.339036 3.007335 5.281271 35 H 2.412376 3.919235 5.113483 4.284662 6.300578 36 H 4.967423 3.393742 2.141362 3.852396 1.082497 37 H 4.937513 3.393855 3.852851 2.139660 3.381320 38 H 3.744181 4.352214 4.561563 5.226622 5.554177 39 O 3.473396 4.381465 5.109694 4.944467 6.175865 40 H 4.408509 5.191513 5.817650 5.706605 6.799223 41 O 4.406810 5.082738 6.235552 4.922801 7.086567 42 H 4.437343 5.357785 6.593306 5.231287 7.531933 6 7 8 9 10 6 C 0.000000 7 C 1.388002 0.000000 8 O 4.124629 4.994820 0.000000 9 Si 4.938964 5.745174 1.604320 0.000000 10 H 5.060383 5.421130 2.197386 2.932571 0.000000 11 C 4.829783 5.640476 2.492517 4.026998 2.930241 12 C 5.060110 5.217414 3.683965 4.991280 2.397263 13 C 4.447941 5.115463 2.924135 1.859498 4.115802 14 C 4.913267 5.708118 3.917914 2.857554 5.429982 15 C 4.272795 4.558696 3.589477 2.828506 4.153355 16 C 5.201769 5.811078 5.125691 4.154384 6.486845 17 C 4.598990 4.682750 4.877789 4.134388 5.459167 18 C 5.056921 5.333739 5.523203 4.661768 6.499976 19 H 5.435297 6.401555 4.035039 2.981125 5.796426 20 H 4.359750 4.456593 3.451360 2.938655 3.432369 21 H 5.889837 6.560618 5.972674 5.003995 7.480028 22 H 4.913049 4.682215 5.589006 4.973540 5.836727 23 H 5.659751 5.792624 6.572895 5.744716 7.499451 24 H 6.070290 6.253805 4.056031 5.219096 2.440459 25 H 5.060116 4.923684 4.312247 5.477511 2.819604 26 C 5.578438 6.190101 3.944369 5.482517 3.792099 27 C 5.175743 5.454375 4.340927 5.855366 3.673927 28 H 2.147139 1.082487 6.018307 6.678846 6.482409 29 H 3.851237 3.375873 4.240755 5.102818 3.185790 30 H 2.140332 3.382692 2.418666 3.480883 3.997176 31 H 5.798771 6.494764 4.616423 6.180112 4.796515 32 H 6.588537 7.165052 4.460553 5.874504 4.011884 33 H 4.399621 4.641227 4.465292 6.005323 4.129306 34 H 4.245968 5.244095 2.518326 4.047180 3.613495 35 H 5.643116 6.525099 2.528085 3.815139 3.081420 36 H 3.381892 2.145849 5.825563 6.532928 5.404500 37 H 1.082396 2.146716 4.695994 5.405353 5.938777 38 H 6.096807 6.243452 5.392901 6.879707 4.513621 39 O 6.051442 6.597409 2.592951 1.648971 2.547322 40 H 6.718314 7.213092 3.477647 2.253964 3.417508 41 O 5.975050 6.982491 2.669687 1.641772 4.302624 42 H 6.381372 7.447899 2.812120 2.244715 4.416179 11 12 13 14 15 11 C 0.000000 12 C 2.622994 0.000000 13 C 5.378824 6.013181 0.000000 14 C 6.290196 7.233881 1.396499 0.000000 15 C 5.879246 5.913808 1.398264 2.396639 0.000000 16 C 7.447362 8.185266 2.424559 1.389097 2.770704 17 C 7.101338 7.041035 2.426850 2.774626 1.387438 18 C 7.804527 8.101641 2.802537 2.404989 2.402438 19 H 6.291739 7.594217 2.145676 1.083541 3.380396 20 H 5.539626 5.166179 2.153519 3.384894 1.085683 21 H 8.234111 9.148319 3.403040 2.146474 3.853734 22 H 7.668152 7.254563 3.405346 3.857511 2.145694 23 H 8.802690 9.013711 3.885513 3.387185 3.384494 24 H 2.960670 1.097137 6.448813 7.713305 6.408510 25 H 3.629899 1.088174 6.241326 7.505353 5.893770 26 C 1.526857 2.418203 6.785586 7.745520 7.128645 27 C 2.474297 1.518097 6.896888 7.973256 6.936019 28 H 6.677091 6.238073 5.856932 6.291499 5.230133 29 H 4.536642 2.743975 5.245892 6.453163 4.559800 30 H 3.174667 4.370559 3.682326 4.206241 4.125677 31 H 2.173173 3.389361 7.418634 8.250941 7.834811 32 H 2.156481 2.762359 7.350328 8.360034 7.721214 33 H 2.836208 2.153321 6.802944 7.790710 6.784727 34 H 1.091019 3.406661 5.185899 5.908538 5.785495 35 H 1.088519 3.334252 5.415662 6.281990 6.091696 36 H 6.323939 4.954437 6.025713 6.916408 5.105293 37 H 5.426602 6.003324 4.783905 4.948444 4.777110 38 H 3.430664 2.193912 7.943526 9.047035 7.922411 39 O 4.593938 4.931656 2.863215 4.028017 3.309416 40 H 5.548065 5.814687 3.032893 4.060616 3.415605 41 O 4.686280 6.233670 2.772420 3.056532 4.070219 42 H 4.364723 6.175917 3.654420 3.961421 4.912577 16 17 18 19 20 16 C 0.000000 17 C 2.403528 0.000000 18 C 1.387902 1.389070 0.000000 19 H 2.143844 3.858152 3.384979 0.000000 20 H 3.856327 2.137688 3.381180 4.283465 0.000000 21 H 1.083034 3.385462 2.145197 2.467937 4.939357 22 H 3.385789 1.082890 2.147154 4.941041 2.458642 23 H 2.146301 2.146508 1.082977 4.279486 4.273942 24 H 8.745577 7.615052 8.703296 8.022029 5.610043 25 H 8.321026 6.897032 8.054307 8.001183 5.045319 26 C 8.847052 8.309250 9.100216 7.793580 6.661862 27 C 8.930658 8.014026 8.949822 8.222027 6.323929 28 H 6.177792 5.088901 5.597161 7.011547 5.221479 29 H 6.998774 5.297569 6.496350 7.155002 3.733424 30 H 5.020496 4.951981 5.350851 4.388751 4.250462 31 H 9.327534 8.958852 9.649566 8.222516 7.461853 32 H 9.529119 8.970799 9.803885 8.369117 7.192735 33 H 8.636140 7.736622 8.612719 8.081181 6.254096 34 H 7.013564 6.908570 7.457529 5.844956 5.623198 35 H 7.546003 7.386652 8.031721 6.150074 5.802387 36 H 7.019710 5.238024 6.251627 7.748903 4.594603 37 H 5.114143 4.947318 5.114443 5.359336 5.071069 38 H 9.992164 8.982059 9.963720 9.306069 7.247489 39 O 5.176531 4.637964 5.426636 4.285718 3.000634 40 H 5.105505 4.608298 5.333637 4.339290 3.205584 41 O 4.434851 5.187734 5.335109 2.584936 4.432312 42 H 5.339605 6.080463 6.258056 3.404746 5.170744 21 22 23 24 25 21 H 0.000000 22 H 4.281065 0.000000 23 H 2.472320 2.473700 0.000000 24 H 9.721013 7.843775 9.652181 0.000000 25 H 9.322299 6.948181 8.894194 1.754365 0.000000 26 C 9.652606 8.757713 10.062082 2.674250 3.413968 27 C 9.813543 8.282503 9.843508 2.147640 2.196898 28 H 6.825944 4.971122 5.865554 7.283515 5.879461 29 H 8.011704 5.186959 7.217706 3.544622 2.021026 30 H 5.708238 5.598073 6.219021 5.193144 4.811818 31 H 10.059354 9.441129 10.585576 3.726985 4.297834 32 H 10.351865 9.419313 10.798216 2.566048 3.775614 33 H 9.482968 7.978184 9.443848 3.056768 2.525824 34 H 7.714002 7.541015 8.422252 3.941309 4.296150 35 H 8.298014 8.036705 9.072985 3.360149 4.374976 36 H 7.908735 4.860331 6.661661 5.886866 4.245372 37 H 5.625889 5.350673 5.625546 7.001767 6.083458 38 H 10.886514 9.183330 10.838862 2.508705 2.609384 39 O 6.094841 5.265875 6.470261 4.872621 5.314574 40 H 5.987433 5.220178 6.331436 5.716166 6.122105 41 O 5.003582 6.158910 6.379537 6.376538 6.873978 42 H 5.863072 7.030949 7.303656 6.234029 6.936366 26 27 28 29 30 26 C 0.000000 27 C 1.532928 0.000000 28 H 7.180344 6.409473 0.000000 29 H 4.810233 3.713757 4.267317 0.000000 30 H 4.291992 4.453835 4.276746 4.283053 0.000000 31 H 1.090163 2.189601 7.413350 5.577662 4.532510 32 H 1.092462 2.147885 8.175568 5.423417 5.222194 33 H 2.167519 1.095146 5.532291 3.502300 3.989044 34 H 2.193123 3.066893 6.223058 4.850038 2.445229 35 H 2.206223 3.366077 7.570220 5.324845 3.781295 36 H 6.608027 5.479884 2.475464 2.443612 4.933144 37 H 6.223625 5.984748 2.476670 4.933610 2.458923 38 H 2.180701 1.091008 7.136208 4.335995 5.515998 39 O 5.853977 6.087631 7.559798 5.125927 4.800632 40 H 6.807721 7.019611 8.120698 5.803882 5.576767 41 O 6.193950 6.890432 7.863547 6.666983 4.246741 42 H 5.826254 6.705777 8.368853 6.994454 4.461130 31 32 33 34 35 31 H 0.000000 32 H 1.757538 0.000000 33 H 2.460566 3.048316 0.000000 34 H 2.384230 3.018325 3.058191 0.000000 35 H 2.794322 2.372129 3.879575 1.741655 0.000000 36 H 7.113879 7.419858 4.836265 6.280300 7.223295 37 H 6.302132 7.260395 5.170127 4.672769 6.177834 38 H 2.618120 2.422999 1.760808 4.055764 4.210567 39 O 6.736694 6.008755 6.455020 4.971731 4.279425 40 H 7.692665 6.930681 7.382295 5.899868 5.193644 41 O 6.733908 6.506752 7.068395 4.553152 4.191886 42 H 6.310593 6.045872 6.966649 4.270900 3.700733 36 37 38 39 40 36 H 0.000000 37 H 4.280046 0.000000 38 H 6.038088 6.908239 0.000000 39 O 6.891019 6.693695 6.986540 0.000000 40 H 7.451614 7.322353 7.900574 0.959820 0.000000 41 O 8.024979 6.206500 7.910815 2.726304 3.033967 42 H 8.499664 6.610789 7.686646 3.142957 3.555994 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3856145 0.2179142 0.1626546 Leave Link 202 at Tue Mar 6 10:57:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2061.3004232921 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033059003 Hartrees. Nuclear repulsion after empirical dispersion term = 2061.2971173917 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3485 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.82D-11 GePol: Maximum weight of points = 0.20511 GePol: Number of points with low weight = 222 GePol: Fraction of low-weight points (<1% of avg) = 6.37% GePol: Cavity surface area = 390.808 Ang**2 GePol: Cavity volume = 491.580 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152192076 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2061.2818981841 Hartrees. Leave Link 301 at Tue Mar 6 10:57:09 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45012 LenP2D= 97386. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.82D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 10:57:12 2018, MaxMem= 3087007744 cpu: 32.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 10:57:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000004 -0.000012 0.000033 Rot= 1.000000 0.000015 0.000008 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46662705626 Leave Link 401 at Tue Mar 6 10:57:21 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 2694. Iteration 1 A*A^-1 deviation from orthogonality is 7.63D-15 for 2372 2234. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-13 for 1726 1171. E= -1479.00788839112 DIIS: error= 2.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00788839112 IErMin= 1 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=4.28D-04 OVMax= 1.23D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1479.00792466286 Delta-E= -0.000036271736 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00792466286 IErMin= 2 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=1.01D-04 DE=-3.63D-05 OVMax= 3.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.10D+00 E= -1479.00792693384 Delta-E= -0.000002270983 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00792693384 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.221D+00 0.816D+00 Coeff: -0.371D-01 0.221D+00 0.816D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=5.27D-05 DE=-2.27D-06 OVMax= 1.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.13D+00 8.83D-01 E= -1479.00792704521 Delta-E= -0.000000111373 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00792704521 IErMin= 4 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-02-0.113D+00 0.488D+00 0.623D+00 Coeff: 0.215D-02-0.113D+00 0.488D+00 0.623D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.03D-07 MaxDP=3.18D-05 DE=-1.11D-07 OVMax= 6.57D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.73D-01 E= -1479.00792713268 Delta-E= -0.000000087468 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00792713268 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 9.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.558D-01 0.117D+00 0.212D+00 0.723D+00 Coeff: 0.316D-02-0.558D-01 0.117D+00 0.212D+00 0.723D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=3.98D-06 DE=-8.75D-08 OVMax= 1.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.66D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.11D-01 8.47D-01 E= -1479.00792713471 Delta-E= -0.000000002035 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00792713471 IErMin= 6 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.129D-01 0.269D-02 0.301D-01 0.303D+00 0.676D+00 Coeff: 0.113D-02-0.129D-01 0.269D-02 0.301D-01 0.303D+00 0.676D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=2.45D-06 DE=-2.03D-09 OVMax= 4.43D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.13D-01 8.92D-01 CP: 8.93D-01 E= -1479.00792713524 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00792713524 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-04 0.325D-02-0.151D-01-0.181D-01 0.121D-01 0.232D+00 Coeff-Com: 0.786D+00 Coeff: -0.273D-04 0.325D-02-0.151D-01-0.181D-01 0.121D-01 0.232D+00 Coeff: 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=6.76D-07 DE=-5.22D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.34D-09 CP: 1.00D+00 1.12D+00 1.09D+00 7.16D-01 9.06D-01 CP: 9.74D-01 9.13D-01 E= -1479.00792713521 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00792713524 IErMin= 8 ErrMin= 8.93D-08 ErrMax= 8.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-04 0.266D-02-0.842D-02-0.119D-01-0.132D-01 0.791D-01 Coeff-Com: 0.414D+00 0.538D+00 Coeff: -0.909D-04 0.266D-02-0.842D-02-0.119D-01-0.132D-01 0.791D-01 Coeff: 0.414D+00 0.538D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.45D-07 DE= 3.00D-11 OVMax= 6.69D-07 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00792714 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0036 KE= 1.473737328300D+03 PE=-7.602163308834D+03 EE= 2.588136155214D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Tue Mar 6 11:13:37 2018, MaxMem= 3087007744 cpu: 11645.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 11:13:37 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50549818D+02 Leave Link 801 at Tue Mar 6 11:13:37 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 11:13:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 11:13:38 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 11:13:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 11:13:38 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45012 LenP2D= 97386. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 11:14:00 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 11:14:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 11:18:51 2018, MaxMem= 3087007744 cpu: 3481.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.06676734D-01-1.75867078D-01 1.63195640D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000023138 -0.000122324 -0.000109443 2 6 -0.000070868 0.000031767 -0.000036105 3 6 -0.000326020 0.000255877 -0.000053618 4 6 0.000090453 -0.000117484 -0.000056066 5 6 -0.000390121 0.000347761 -0.000034656 6 6 0.000042009 -0.000030463 -0.000036610 7 6 -0.000213210 0.000193407 -0.000048363 8 8 0.000002778 -0.000044117 -0.000106710 9 14 0.000072697 0.000021487 0.000003338 10 1 0.000004407 -0.000005834 -0.000007713 11 6 0.000009672 -0.000039165 -0.000052123 12 6 0.000039995 -0.000085447 0.000091385 13 6 0.000083659 -0.000041198 0.000038992 14 6 0.000048835 0.000013775 0.000014592 15 6 0.000152494 -0.000129898 0.000081481 16 6 0.000076156 -0.000009170 0.000033905 17 6 0.000171741 -0.000146234 0.000095870 18 6 0.000134297 -0.000088063 0.000069443 19 1 0.000001059 0.000007725 -0.000000526 20 1 0.000015164 -0.000017289 0.000009337 21 1 0.000004750 0.000003133 0.000001301 22 1 0.000017458 -0.000019011 0.000009802 23 1 0.000012750 -0.000008779 0.000006727 24 1 0.000012857 -0.000003128 0.000013688 25 1 -0.000001843 -0.000014514 0.000014689 26 6 0.000011025 -0.000039982 -0.000038265 27 6 -0.000015157 -0.000114891 0.000054361 28 1 -0.000022507 0.000021183 -0.000004056 29 1 -0.000041438 0.000025275 -0.000006081 30 1 0.000029052 -0.000018389 -0.000000072 31 1 -0.000000896 -0.000003160 -0.000009257 32 1 0.000003770 0.000002362 0.000000278 33 1 -0.000007851 -0.000012799 0.000001205 34 1 0.000000271 -0.000003779 -0.000005449 35 1 0.000001308 -0.000002367 -0.000004567 36 1 -0.000056974 0.000035924 -0.000008227 37 1 0.000019050 -0.000008342 -0.000004253 38 1 -0.000000555 -0.000011233 0.000009784 39 8 0.000072607 0.000053361 0.000075192 40 1 0.000009955 0.000003988 0.000011692 41 8 -0.000012456 0.000110746 -0.000012462 42 1 -0.000003513 0.000009289 -0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390121 RMS 0.000082400 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 11:18:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 300 Point Number: 307 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453276 -0.321509 -1.294615 2 6 1.513935 -0.368930 0.536442 3 6 2.347986 0.477180 1.264377 4 6 0.724679 -1.286856 1.229375 5 6 2.398600 0.402116 2.650082 6 6 0.793084 -1.378678 2.611092 7 6 1.631093 -0.534106 3.325925 8 8 -0.330014 -0.538767 -1.267795 9 14 -1.637123 0.390595 -1.307726 10 1 1.189345 0.927703 -1.875673 11 6 1.518622 -1.973134 -2.126736 12 6 3.317560 -0.139603 -1.595620 13 6 -2.268715 0.929008 0.356286 14 6 -3.448371 0.418622 0.902299 15 6 -1.547151 1.863630 1.105264 16 6 -3.894562 0.828978 2.152143 17 6 -1.986446 2.276361 2.354927 18 6 -3.163996 1.758541 2.879095 19 1 -4.024915 -0.303591 0.336554 20 1 -0.626064 2.276993 0.705966 21 1 -4.813528 0.425026 2.558698 22 1 -1.412884 3.000392 2.920132 23 1 -3.511001 2.080342 3.853194 24 1 3.413002 0.248626 -2.617323 25 1 3.825324 0.566916 -0.942068 26 6 2.958331 -2.380130 -2.431503 27 6 3.883591 -1.547020 -1.537250 28 1 1.677585 -0.598890 4.405471 29 1 2.953551 1.217857 0.761114 30 1 0.040321 -1.920839 0.682250 31 1 3.104008 -3.450813 -2.287033 32 1 3.190610 -2.159279 -3.475890 33 1 3.847433 -1.921354 -0.508702 34 1 1.025659 -2.654703 -1.431916 35 1 0.877772 -1.922275 -3.005142 36 1 3.042185 1.077540 3.199083 37 1 0.179494 -2.103510 3.130426 38 1 4.920567 -1.612125 -1.870027 39 8 -1.211564 1.721061 -2.184005 40 1 -1.859197 2.426454 -2.249168 41 8 -2.897827 -0.412132 -1.987189 42 1 -2.694267 -0.997947 -2.719512 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.06233 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. Point Number308 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 11:18:51 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453416 -0.322337 -1.295356 2 6 0 1.512583 -0.368477 0.535651 3 6 0 2.342497 0.481674 1.263555 4 6 0 0.726192 -1.288880 1.228473 5 6 0 2.391862 0.408149 2.649394 6 6 0 0.793625 -1.379279 2.610331 7 6 0 1.627461 -0.530636 3.325235 8 8 0 -0.329966 -0.539367 -1.269195 9 14 0 -1.636583 0.390744 -1.307697 10 1 0 1.190210 0.926586 -1.877299 11 6 0 1.518802 -1.973811 -2.127642 12 6 0 3.318228 -0.141105 -1.594047 13 6 0 -2.267248 0.928253 0.356958 14 6 0 -3.447539 0.418892 0.902548 15 6 0 -1.544481 1.861327 1.106711 16 6 0 -3.893265 0.828833 2.152694 17 6 0 -1.983400 2.273761 2.356607 18 6 0 -3.161640 1.757033 2.880317 19 1 0 -4.024938 -0.302189 0.336234 20 1 0 -0.622634 2.273529 0.707932 21 1 0 -4.812708 0.425651 2.558934 22 1 0 -1.408955 2.996634 2.922397 23 1 0 -3.508322 2.078577 3.854617 24 1 0 3.415622 0.248230 -2.615131 25 1 0 3.825386 0.564174 -0.938656 26 6 0 2.958523 -2.380802 -2.432151 27 6 0 3.883333 -1.548959 -1.536304 28 1 0 1.673097 -0.594267 4.404885 29 1 0 2.945601 1.224205 0.759982 30 1 0 0.044753 -1.925920 0.681214 31 1 0 3.103860 -3.451698 -2.288899 32 1 0 3.191446 -2.158720 -3.476139 33 1 0 3.845875 -1.924159 -0.508113 34 1 0 1.025720 -2.655514 -1.433030 35 1 0 0.878045 -1.922772 -3.006102 36 1 0 3.032083 1.086659 3.198516 37 1 0 0.182488 -2.106133 3.129727 38 1 0 4.920632 -1.614364 -1.868018 39 8 0 -1.210596 1.721720 -2.183025 40 1 0 -1.857591 2.427824 -2.246793 41 8 0 -2.898005 -0.410699 -1.987344 42 1 0 -2.694993 -0.996110 -2.720141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832543 0.000000 3 C 2.825761 1.393326 0.000000 4 C 2.798710 1.394832 2.397610 0.000000 5 C 4.120114 2.417476 1.388665 2.770087 0.000000 6 C 4.099615 2.417213 2.770551 1.386453 2.398080 7 C 4.628557 2.796654 2.405529 2.404918 1.386502 8 O 1.796729 2.584890 3.820917 2.813465 4.864306 9 Si 3.171235 3.727143 4.738426 3.851753 5.646879 10 H 1.402763 2.757434 3.375008 3.843101 4.712079 11 C 1.850498 3.109704 4.267094 3.515802 5.408885 12 C 1.897257 2.801368 3.083147 4.000332 4.377970 13 C 4.258809 4.000070 4.719226 3.825689 5.218531 14 C 5.422137 5.035611 5.801619 4.521365 6.095096 15 C 4.418789 3.826719 4.127546 3.885175 4.470614 16 C 6.465387 5.768151 6.308392 5.165101 6.318742 17 C 5.646970 4.745440 4.808298 4.615949 4.765412 18 C 6.561918 5.644787 5.876732 5.207822 5.719633 19 H 5.716192 5.541507 6.482175 4.933851 6.857887 20 H 3.880936 3.401328 3.508770 3.844613 4.041795 21 H 7.394548 6.688319 7.271733 5.948878 7.205159 22 H 6.082612 5.055286 4.811463 5.078765 4.606625 23 H 7.543570 6.497161 6.595133 6.013943 6.249406 24 H 2.432613 3.732200 4.031166 4.936501 5.365527 25 H 2.557220 2.896977 2.656219 4.211325 3.866967 26 C 2.791940 3.866270 4.715029 4.424451 5.824212 27 C 2.732610 3.362587 3.786404 4.204661 4.855391 28 H 5.710951 3.879139 3.387285 3.386548 2.145510 29 H 2.973688 2.154182 1.081052 3.385389 2.131303 30 H 2.909062 2.145074 3.378647 1.081514 3.851043 31 H 3.674778 4.473979 5.354532 4.764766 6.308097 32 H 3.338992 4.702979 5.491548 5.382144 6.689567 33 H 2.984869 2.992297 3.344695 3.626532 4.186127 34 H 2.376046 3.056678 4.341362 3.006826 5.283801 35 H 2.412281 3.919501 5.114289 4.284449 6.301545 36 H 4.967126 3.393693 2.141404 3.852452 1.082494 37 H 4.937464 3.393793 3.852918 2.139692 3.381371 38 H 3.744177 4.352546 4.565841 5.223747 5.558080 39 O 3.473195 4.379021 5.103048 4.945015 6.168910 40 H 4.408105 5.188388 5.809543 5.706777 6.790404 41 O 4.406986 5.081395 6.231174 4.924174 7.081846 42 H 4.437711 5.357032 6.590142 5.232759 7.528608 6 7 8 9 10 6 C 0.000000 7 C 1.388008 0.000000 8 O 4.125364 4.994035 0.000000 9 Si 4.938607 5.741688 1.604319 0.000000 10 H 5.060940 5.420429 2.197668 2.932974 0.000000 11 C 4.829880 5.641669 2.492488 4.027391 2.929667 12 C 5.058013 5.216298 3.684217 4.991494 2.397635 13 C 4.446496 5.109577 2.924268 1.859498 4.116543 14 C 4.912984 5.703213 3.918417 2.857541 5.430840 15 C 4.269559 4.550225 3.589333 2.828509 4.154106 16 C 5.201165 5.805292 5.126246 4.154376 6.487844 17 C 4.595752 4.673457 4.877908 4.134388 5.460096 18 C 5.055043 5.326056 5.523612 4.661760 6.501012 19 H 5.436008 6.398119 4.035651 2.981091 5.797188 20 H 4.355217 4.447082 3.450663 2.938662 3.432795 21 H 5.889938 6.555721 5.973342 5.003981 7.481051 22 H 4.908905 4.671588 5.589004 4.973547 5.837623 23 H 5.657894 5.784851 6.573358 5.744708 7.500543 24 H 6.068700 6.252368 4.057251 5.220582 2.440701 25 H 5.056075 4.920391 4.312076 5.477168 2.820734 26 C 5.578213 6.192119 3.944300 5.482779 3.791254 27 C 5.173942 5.455319 4.340796 5.855270 3.673896 28 H 2.147123 1.082486 6.017513 6.675165 6.481668 29 H 3.851353 3.376016 4.237580 5.095720 3.182015 30 H 2.140355 3.382696 2.422197 3.485626 3.999357 31 H 5.799531 6.498527 4.616560 6.180527 4.795919 32 H 6.588034 7.166268 4.460184 5.874672 4.010031 33 H 4.397479 4.643040 4.464811 6.004620 4.129645 34 H 4.246341 5.245787 2.518492 4.047623 3.613292 35 H 5.643300 6.525757 2.527834 3.815795 3.080663 36 H 3.381938 2.145848 5.823038 6.525849 5.402038 37 H 1.082394 2.146709 4.697646 5.406861 5.939966 38 H 6.094511 6.244143 5.392864 6.879788 4.513597 39 O 6.050567 6.593072 2.592896 1.648988 2.547465 40 H 6.716743 7.207328 3.477580 2.253983 3.417505 41 O 5.975357 6.979808 2.669667 1.641772 4.302784 42 H 6.382100 7.446263 2.811976 2.244681 4.416101 11 12 13 14 15 11 C 0.000000 12 C 2.623255 0.000000 13 C 5.378604 6.012277 0.000000 14 C 6.290597 7.233408 1.396497 0.000000 15 C 5.878182 5.911832 1.398267 2.396651 0.000000 16 C 7.447586 8.184404 2.424558 1.389096 2.770724 17 C 7.100407 7.038928 2.426841 2.774623 1.387441 18 C 7.804190 8.100095 2.802526 2.404980 2.402449 19 H 6.292698 7.594341 2.145668 1.083540 3.380400 20 H 5.537700 5.163328 2.153533 3.384914 1.085696 21 H 8.234647 9.147709 3.403039 2.146473 3.853755 22 H 7.666810 7.251891 3.405340 3.857508 2.145694 23 H 8.802343 9.012031 3.885502 3.387176 3.384502 24 H 2.961932 1.097124 6.449090 7.714025 6.407559 25 H 3.629791 1.088193 6.239499 7.503771 5.890806 26 C 1.526815 2.418274 6.785105 7.745717 7.127148 27 C 2.474104 1.518134 6.895699 7.972586 6.933739 28 H 6.678387 6.236906 5.850649 6.285998 5.221178 29 H 4.538880 2.746702 5.236774 6.445238 4.548294 30 H 3.172504 4.367839 3.687383 4.212272 4.129159 31 H 2.173146 3.389513 7.418445 8.251523 7.833612 32 H 2.156473 2.762085 7.349787 8.360210 7.719605 33 H 2.835597 2.153357 6.801093 7.789335 6.781850 34 H 1.091025 3.406431 5.185661 5.909056 5.784295 35 H 1.088516 3.335075 5.415846 6.282644 6.091246 36 H 6.326488 4.955597 6.015185 6.906728 5.091237 37 H 5.426156 6.000686 4.785076 4.951079 4.776584 38 H 3.430606 2.193913 7.942357 9.046351 7.920046 39 O 4.594521 4.932266 2.863149 4.027659 3.309582 40 H 5.548749 5.815030 3.032500 4.059814 3.415399 41 O 4.687343 6.234494 2.772435 3.056416 4.070296 42 H 4.366121 6.177211 3.654405 3.961367 4.912578 16 17 18 19 20 16 C 0.000000 17 C 2.403535 0.000000 18 C 1.387899 1.389075 0.000000 19 H 2.143846 3.858148 3.384972 0.000000 20 H 3.856359 2.137712 3.381209 4.283475 0.000000 21 H 1.083034 3.385473 2.145201 2.467940 4.939390 22 H 3.385794 1.082890 2.147158 4.941036 2.458665 23 H 2.146295 2.146512 1.082977 4.279481 4.273970 24 H 8.745804 7.613830 8.702690 8.023432 5.608218 25 H 8.318897 6.893725 8.051459 8.000219 5.041630 26 C 8.847008 8.307814 9.099472 7.794441 6.659400 27 C 8.929618 8.011648 8.948059 8.222019 6.320740 28 H 6.171058 5.078484 5.588166 7.007627 5.211727 29 H 6.990426 5.286382 6.486765 7.148276 3.719690 30 H 5.026122 4.955570 5.355479 4.395213 4.252234 31 H 9.327939 8.957780 9.649257 8.223776 7.459623 32 H 9.529027 8.969217 9.803028 8.370012 7.190167 33 H 8.634416 7.733667 8.610337 8.080434 6.250354 34 H 7.013879 6.907525 7.457179 5.846159 5.621055 35 H 7.546516 7.386299 8.031809 6.151158 5.801296 36 H 7.008613 5.222365 6.238018 7.741002 4.579152 37 H 5.116677 4.946945 5.115609 5.362859 5.068999 38 H 9.991002 8.979457 9.961733 9.306114 7.244242 39 O 5.176140 4.637914 5.426348 4.285253 3.001304 40 H 5.104530 4.607696 5.332707 4.338478 3.206139 41 O 4.434737 5.187749 5.335043 2.584717 4.432483 42 H 5.339550 6.080443 6.258009 3.404660 5.170773 21 22 23 24 25 21 H 0.000000 22 H 4.281074 0.000000 23 H 2.472323 2.473703 0.000000 24 H 9.721515 7.841842 9.651364 0.000000 25 H 9.320353 6.944272 8.891128 1.754507 0.000000 26 C 9.652934 8.755733 10.061292 2.674740 3.413922 27 C 9.812807 8.279537 9.841626 2.147675 2.196786 28 H 6.820076 4.958970 5.856108 7.281952 5.876033 29 H 8.004078 5.174911 7.208318 3.544691 2.023618 30 H 5.714074 5.600688 6.223410 5.191877 4.808090 31 H 10.060187 9.439496 10.585258 3.727343 4.297788 32 H 10.352177 9.417145 10.797294 2.566125 3.775559 33 H 9.481531 7.974700 9.441373 3.056782 2.525388 34 H 7.714700 7.539507 8.421898 3.942173 4.295221 35 H 8.298758 8.036046 9.073064 3.362351 4.375620 36 H 7.898528 4.842217 6.647652 5.886303 4.244821 37 H 5.629185 5.349197 5.626664 6.999970 6.078896 38 H 10.885654 9.180036 10.836680 2.508484 2.609465 39 O 6.094357 5.265937 6.469932 4.874401 5.315024 40 H 5.986353 5.219707 6.330410 5.717787 6.122144 41 O 5.003419 6.158956 6.379458 6.378887 6.874162 42 H 5.862998 7.030941 7.303605 6.236908 6.937111 26 27 28 29 30 26 C 0.000000 27 C 1.532900 0.000000 28 H 7.182555 6.410484 0.000000 29 H 4.815180 3.720578 4.267485 0.000000 30 H 4.288358 4.449066 4.276743 4.283038 0.000000 31 H 1.090166 2.189611 7.417462 5.584334 4.528543 32 H 1.092467 2.147901 8.177007 5.426725 5.219143 33 H 2.167450 1.095150 5.534178 3.511517 3.982842 34 H 2.193043 3.066119 6.224877 4.852573 2.442259 35 H 2.206263 3.366274 7.570982 5.325565 3.780302 36 H 6.613101 5.485400 2.475416 2.443941 4.933212 37 H 6.222242 5.981516 2.476627 4.933724 2.458997 38 H 2.180722 1.091009 7.136974 4.343340 5.510885 39 O 5.854426 6.087996 7.555134 5.116911 4.804690 40 H 6.808245 7.019816 8.114408 5.793104 5.580970 41 O 6.195005 6.890982 7.860615 6.660964 4.251696 42 H 5.827739 6.706824 8.367059 6.989803 4.465419 31 32 33 34 35 31 H 0.000000 32 H 1.757556 0.000000 33 H 2.460724 3.048356 0.000000 34 H 2.384342 3.018521 3.056735 0.000000 35 H 2.793966 2.372431 3.879171 1.741630 0.000000 36 H 7.121345 7.423537 4.844210 6.283356 7.224530 37 H 6.301306 7.259067 5.165984 4.672431 6.177849 38 H 2.617937 2.423316 1.760800 4.055065 4.211040 39 O 6.737209 6.008987 6.454894 4.972301 4.280444 40 H 7.693280 6.931123 7.381890 5.900511 5.194993 41 O 6.735058 6.507958 7.068140 4.554348 4.193184 42 H 6.312097 6.047591 6.966871 4.272467 3.702307 36 37 38 39 40 36 H 0.000000 37 H 4.280052 0.000000 38 H 6.044163 6.904296 0.000000 39 O 6.882195 6.694661 6.987177 0.000000 40 H 7.440365 7.322955 7.901080 0.959819 0.000000 41 O 8.018801 6.208732 7.911646 2.726326 3.034302 42 H 8.495164 6.613093 7.688048 3.143012 3.556490 41 42 41 O 0.000000 42 H 0.959642 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3857673 0.2180110 0.1627363 Leave Link 202 at Tue Mar 6 11:18:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2061.5309237093 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033064710 Hartrees. Nuclear repulsion after empirical dispersion term = 2061.5276172383 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3479 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.40D-11 GePol: Maximum weight of points = 0.20508 GePol: Number of points with low weight = 215 GePol: Fraction of low-weight points (<1% of avg) = 6.18% GePol: Cavity surface area = 390.729 Ang**2 GePol: Cavity volume = 491.575 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152161344 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2061.5124011039 Hartrees. Leave Link 301 at Tue Mar 6 11:18:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45019 LenP2D= 97416. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.81D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 11:18:55 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 11:18:56 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000010 0.000033 Rot= 1.000000 0.000014 0.000009 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46664808102 Leave Link 401 at Tue Mar 6 11:19:04 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1895 404. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 7.19D-14 for 1813 1170. E= -1479.00792070305 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00792070305 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-05 BMatP= 2.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.09D-04 OVMax= 1.21D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00795643405 Delta-E= -0.000035731005 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00795643405 IErMin= 2 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-07 BMatP= 2.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=9.95D-05 DE=-3.57D-05 OVMax= 3.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.10D+00 E= -1479.00795866800 Delta-E= -0.000002233946 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00795866800 IErMin= 3 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 7.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.222D+00 0.816D+00 Coeff: -0.371D-01 0.222D+00 0.816D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=5.32D-05 DE=-2.23D-06 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 1.00D+00 1.13D+00 8.84D-01 E= -1479.00795877750 Delta-E= -0.000000109498 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00795877750 IErMin= 4 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.113D+00 0.488D+00 0.623D+00 Coeff: 0.218D-02-0.113D+00 0.488D+00 0.623D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=3.16D-05 DE=-1.09D-07 OVMax= 6.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.73D-01 E= -1479.00795886367 Delta-E= -0.000000086172 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00795886367 IErMin= 5 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 9.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.555D-01 0.116D+00 0.210D+00 0.726D+00 Coeff: 0.315D-02-0.555D-01 0.116D+00 0.210D+00 0.726D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=3.98D-06 DE=-8.62D-08 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.10D-01 8.51D-01 E= -1479.00795886586 Delta-E= -0.000000002186 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00795886586 IErMin= 6 ErrMin= 4.59D-07 ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.128D-01 0.255D-02 0.298D-01 0.304D+00 0.675D+00 Coeff: 0.113D-02-0.128D-01 0.255D-02 0.298D-01 0.304D+00 0.675D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.41D-06 DE=-2.19D-09 OVMax= 4.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.12D-01 8.96D-01 CP: 8.92D-01 E= -1479.00795886613 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00795886613 IErMin= 7 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.329D-02-0.151D-01-0.182D-01 0.117D-01 0.233D+00 Coeff-Com: 0.786D+00 Coeff: -0.302D-04 0.329D-02-0.151D-01-0.182D-01 0.117D-01 0.233D+00 Coeff: 0.786D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=6.64D-07 DE=-2.70D-10 OVMax= 1.97D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.15D-01 9.10D-01 CP: 9.75D-01 9.14D-01 E= -1479.00795886612 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00795886613 IErMin= 8 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.915D-04 0.267D-02-0.845D-02-0.120D-01-0.133D-01 0.802D-01 Coeff-Com: 0.415D+00 0.536D+00 Coeff: -0.915D-04 0.267D-02-0.845D-02-0.120D-01-0.133D-01 0.802D-01 Coeff: 0.415D+00 0.536D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.44D-07 DE= 6.82D-12 OVMax= 6.66D-07 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00795887 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0036 KE= 1.473737334461D+03 PE=-7.602624591551D+03 EE= 2.588366897120D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Tue Mar 6 11:35:20 2018, MaxMem= 3087007744 cpu: 11650.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 11:35:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.50281587D+02 Leave Link 801 at Tue Mar 6 11:35:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 11:35:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 11:35:21 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 11:35:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 11:35:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45019 LenP2D= 97416. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 11:35:44 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 11:35:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 11:40:35 2018, MaxMem= 3087007744 cpu: 3486.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.06983087D-01-1.76076609D-01 1.63492503D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000021016 -0.000122513 -0.000110860 2 6 -0.000073355 0.000031641 -0.000037119 3 6 -0.000326474 0.000253201 -0.000054535 4 6 0.000085917 -0.000114251 -0.000055023 5 6 -0.000391651 0.000346844 -0.000036949 6 6 0.000036020 -0.000025450 -0.000036332 7 6 -0.000217635 0.000196445 -0.000047944 8 8 0.000002618 -0.000046354 -0.000110007 9 14 0.000073747 0.000018729 0.000002956 10 1 0.000004271 -0.000005766 -0.000007698 11 6 0.000011370 -0.000039118 -0.000052670 12 6 0.000038688 -0.000083424 0.000090747 13 6 0.000086843 -0.000043967 0.000040495 14 6 0.000048134 0.000017241 0.000012625 15 6 0.000159403 -0.000138664 0.000085914 16 6 0.000075413 -0.000004742 0.000032178 17 6 0.000178860 -0.000153731 0.000099608 18 6 0.000137051 -0.000088983 0.000069453 19 1 0.000000921 0.000008617 -0.000000738 20 1 0.000014423 -0.000017802 0.000009266 21 1 0.000004600 0.000003994 0.000000927 22 1 0.000018081 -0.000020149 0.000010151 23 1 0.000012929 -0.000008730 0.000006703 24 1 0.000012588 -0.000002949 0.000013390 25 1 -0.000002269 -0.000014087 0.000014943 26 6 0.000013390 -0.000038276 -0.000037604 27 6 -0.000014374 -0.000111522 0.000055043 28 1 -0.000022986 0.000021586 -0.000004105 29 1 -0.000040515 0.000025234 -0.000006304 30 1 0.000028392 -0.000018240 -0.000000129 31 1 -0.000000571 -0.000003045 -0.000009132 32 1 0.000004004 0.000002481 0.000000296 33 1 -0.000007796 -0.000012490 0.000001351 34 1 0.000000397 -0.000003821 -0.000005499 35 1 0.000001511 -0.000002413 -0.000004656 36 1 -0.000056667 0.000036233 -0.000008203 37 1 0.000018126 -0.000007985 -0.000004014 38 1 -0.000000455 -0.000010836 0.000009883 39 8 0.000072464 0.000052763 0.000075970 40 1 0.000010352 0.000003781 0.000012093 41 8 -0.000013092 0.000110954 -0.000012030 42 1 -0.000003691 0.000009564 -0.000002441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391651 RMS 0.000083022 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 11:40:35 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 300 Point Number: 308 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453416 -0.322337 -1.295356 2 6 1.512583 -0.368477 0.535651 3 6 2.342497 0.481674 1.263555 4 6 0.726192 -1.288880 1.228473 5 6 2.391862 0.408149 2.649394 6 6 0.793625 -1.379279 2.610331 7 6 1.627461 -0.530636 3.325235 8 8 -0.329966 -0.539367 -1.269195 9 14 -1.636583 0.390744 -1.307697 10 1 1.190210 0.926586 -1.877299 11 6 1.518802 -1.973811 -2.127642 12 6 3.318228 -0.141105 -1.594047 13 6 -2.267248 0.928253 0.356958 14 6 -3.447539 0.418892 0.902548 15 6 -1.544481 1.861327 1.106711 16 6 -3.893265 0.828833 2.152694 17 6 -1.983400 2.273761 2.356607 18 6 -3.161640 1.757033 2.880317 19 1 -4.024938 -0.302189 0.336234 20 1 -0.622634 2.273529 0.707932 21 1 -4.812708 0.425651 2.558934 22 1 -1.408955 2.996634 2.922397 23 1 -3.508322 2.078577 3.854617 24 1 3.415622 0.248230 -2.615131 25 1 3.825386 0.564174 -0.938656 26 6 2.958523 -2.380802 -2.432151 27 6 3.883333 -1.548959 -1.536304 28 1 1.673097 -0.594267 4.404885 29 1 2.945601 1.224205 0.759982 30 1 0.044753 -1.925920 0.681214 31 1 3.103860 -3.451698 -2.288899 32 1 3.191446 -2.158720 -3.476139 33 1 3.845875 -1.924159 -0.508113 34 1 1.025720 -2.655514 -1.433030 35 1 0.878045 -1.922772 -3.006102 36 1 3.032083 1.086659 3.198516 37 1 0.182488 -2.106133 3.129727 38 1 4.920632 -1.614364 -1.868018 39 8 -1.210596 1.721720 -2.183025 40 1 -1.857591 2.427824 -2.246793 41 8 -2.898005 -0.410699 -1.987344 42 1 -2.694993 -0.996110 -2.720141 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.17383 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. Point Number309 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 11:40:35 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453540 -0.323160 -1.296102 2 6 0 1.511205 -0.368027 0.534856 3 6 0 2.337032 0.486090 1.262711 4 6 0 0.727621 -1.290829 1.227588 5 6 0 2.385134 0.414122 2.648681 6 6 0 0.794067 -1.379787 2.609587 7 6 0 1.623774 -0.527140 3.324544 8 8 0 -0.329920 -0.539995 -1.270629 9 14 0 -1.636041 0.390872 -1.307672 10 1 0 1.191042 0.925479 -1.878911 11 6 0 1.519010 -1.974486 -2.128548 12 6 0 3.318865 -0.142555 -1.592492 13 6 0 -2.265742 0.927459 0.357646 14 6 0 -3.446728 0.419216 0.902768 15 6 0 -1.541714 1.858906 1.108212 16 6 0 -3.891990 0.828759 2.153209 17 6 0 -1.980257 2.271055 2.358337 18 6 0 -3.159249 1.755515 2.881541 19 1 0 -4.025028 -0.300667 0.335854 20 1 0 -0.619089 2.269903 0.709962 21 1 0 -4.811961 0.426427 2.559097 22 1 0 -1.404887 2.992713 2.924738 23 1 0 -3.505613 2.076820 3.856034 24 1 0 3.418182 0.247860 -2.612965 25 1 0 3.825387 0.561528 -0.935295 26 6 0 2.958756 -2.381442 -2.432779 27 6 0 3.883091 -1.550824 -1.535349 28 1 0 1.668540 -0.589604 4.404298 29 1 0 2.937759 1.230385 0.758812 30 1 0 0.049073 -1.930881 0.680211 31 1 0 3.103782 -3.452542 -2.290721 32 1 0 3.192329 -2.158145 -3.476368 33 1 0 3.844339 -1.926871 -0.507511 34 1 0 1.025812 -2.656330 -1.434150 35 1 0 0.878361 -1.923282 -3.007074 36 1 0 3.022033 1.095664 3.197905 37 1 0 0.185337 -2.108601 3.129060 38 1 0 4.920713 -1.616508 -1.865999 39 8 0 -1.209631 1.722364 -2.182041 40 1 0 -1.855968 2.429200 -2.244361 41 8 0 -2.898193 -0.409271 -1.987490 42 1 0 -2.695746 -0.994252 -2.720787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832416 0.000000 3 C 2.825415 1.393298 0.000000 4 C 2.798635 1.394792 2.397682 0.000000 5 C 4.119802 2.417388 1.388670 2.770146 0.000000 6 C 4.099485 2.417117 2.770616 1.386452 2.398152 7 C 4.628278 2.796488 2.405520 2.404897 1.386519 8 O 1.796774 2.584394 3.818809 2.814824 4.862391 9 Si 3.171039 3.725049 4.732995 3.852604 5.641198 10 H 1.402737 2.757160 3.372854 3.844102 4.710247 11 C 1.850440 3.110385 4.268985 3.515301 5.410872 12 C 1.897340 2.800728 3.084051 3.998241 4.378274 13 C 4.258168 3.996876 4.711633 3.825941 5.209895 14 C 5.422064 5.033509 5.795336 4.522715 6.087598 15 C 4.417431 3.822079 4.117423 3.883937 4.458765 16 C 6.465243 5.765925 6.301677 5.166260 6.310286 17 C 5.645869 4.741323 4.798488 4.614999 4.752803 18 C 6.561358 5.641765 5.868659 5.208026 5.709093 19 H 5.716510 5.540218 6.477180 4.935917 6.852026 20 H 3.878667 3.395216 3.496595 3.841923 4.028388 21 H 7.394657 6.686639 7.265830 5.950534 7.197663 22 H 6.081210 5.050713 4.800776 5.077069 4.592341 23 H 7.543051 6.494302 6.587279 6.014154 6.238843 24 H 2.433107 3.731575 4.030695 4.935234 5.364676 25 H 2.557051 2.894970 2.655583 4.207784 3.865351 26 C 2.791816 3.867312 4.718679 4.423312 5.827989 27 C 2.732603 3.363124 3.790575 4.202192 4.859115 28 H 5.710672 3.878973 3.387265 3.386521 2.145499 29 H 2.973059 2.154096 1.081093 3.385407 2.131498 30 H 2.909143 2.145104 3.378730 1.081535 3.851116 31 H 3.674996 4.475982 5.359814 4.764205 6.313893 32 H 3.338280 4.703256 5.493850 5.380914 6.692111 33 H 2.984909 2.993332 3.350827 3.623403 4.191786 34 H 2.376066 3.057601 4.343635 3.006388 5.286298 35 H 2.412186 3.919767 5.115062 4.284283 6.302490 36 H 4.966824 3.393645 2.141444 3.852509 1.082491 37 H 4.937429 3.393732 3.852982 2.139724 3.381420 38 H 3.744172 4.352879 4.570028 5.220955 5.561920 39 O 3.472972 4.376553 5.096422 4.945488 6.161957 40 H 4.407667 5.185208 5.801421 5.706836 6.781545 41 O 4.407155 5.080032 6.226802 4.925485 7.077118 42 H 4.438092 5.356286 6.586997 5.234221 7.525293 6 7 8 9 10 6 C 0.000000 7 C 1.388014 0.000000 8 O 4.126097 4.993265 0.000000 9 Si 4.938175 5.738166 1.604318 0.000000 10 H 5.061468 5.419714 2.197941 2.933345 0.000000 11 C 4.830025 5.642871 2.492455 4.027791 2.929108 12 C 5.055968 5.215216 3.684452 4.991669 2.397991 13 C 4.444891 5.103594 2.924399 1.859497 4.117225 14 C 4.912636 5.698296 3.918958 2.857522 5.431662 15 C 4.266045 4.541548 3.589159 2.828518 4.154774 16 C 5.200490 5.799495 5.126842 4.154365 6.488803 17 C 4.592239 4.663957 4.878013 4.134391 5.460951 18 C 5.052998 5.318277 5.524038 4.661751 6.501992 19 H 5.436731 6.394725 4.036321 2.981050 5.797930 20 H 4.350382 4.437332 3.449911 2.938672 3.433120 21 H 5.890035 6.550869 5.974066 5.003962 7.482046 22 H 4.904434 4.660686 5.588979 4.973560 5.838437 23 H 5.655883 5.776997 6.573844 5.744700 7.501583 24 H 6.067146 6.250963 4.058429 5.222012 2.440933 25 H 5.052108 4.917166 4.311888 5.476767 2.821816 26 C 5.578051 6.194141 3.944225 5.483043 3.790424 27 C 5.172216 5.456281 4.340658 5.855155 3.673859 28 H 2.147109 1.082486 6.016735 6.671445 6.480910 29 H 3.851465 3.376156 4.234454 5.088691 3.178296 30 H 2.140377 3.382701 2.425691 3.490247 4.001499 31 H 5.800355 6.502276 4.616690 6.180949 4.795334 32 H 6.587591 7.167492 4.459813 5.874852 4.008211 33 H 4.395425 4.644868 4.464327 6.003895 4.129966 34 H 4.246773 5.247492 2.518655 4.048074 3.613097 35 H 5.643525 6.526425 2.527581 3.816477 3.079928 36 H 3.381983 2.145847 5.820547 6.518789 5.399588 37 H 1.082393 2.146702 4.699286 5.408269 5.941116 38 H 6.092299 6.244859 5.392819 6.879850 4.513570 39 O 6.049616 6.588697 2.592842 1.649005 2.547576 40 H 6.715049 7.201475 3.477513 2.254004 3.417455 41 O 5.975601 6.977090 2.669645 1.641771 4.302928 42 H 6.382814 7.444626 2.811839 2.244647 4.416021 11 12 13 14 15 11 C 0.000000 12 C 2.623510 0.000000 13 C 5.378363 6.011306 0.000000 14 C 6.291045 7.232921 1.396494 0.000000 15 C 5.877036 5.909727 1.398271 2.396663 0.000000 16 C 7.447856 8.183530 2.424556 1.389096 2.770743 17 C 7.099410 7.036707 2.426833 2.774622 1.387443 18 C 7.803846 8.098494 2.802513 2.404971 2.402458 19 H 6.293751 7.594489 2.145659 1.083538 3.380405 20 H 5.535652 5.160303 2.153544 3.384931 1.085707 21 H 8.235266 9.147117 3.403036 2.146471 3.853775 22 H 7.665373 7.249075 3.405335 3.857507 2.145694 23 H 8.801996 9.010302 3.885490 3.387167 3.384510 24 H 2.963162 1.097111 6.449292 7.714708 6.406497 25 H 3.629682 1.088212 6.237584 7.502158 5.887689 26 C 1.526774 2.418342 6.784592 7.745953 7.125546 27 C 2.473914 1.518170 6.894452 7.971934 6.931320 28 H 6.679696 6.235776 5.844266 6.280477 5.212016 29 H 4.541023 2.749333 5.227726 6.437421 4.536827 30 H 3.170449 4.365184 3.692225 4.218188 4.132345 31 H 2.173120 3.389661 7.418224 8.252155 7.832296 32 H 2.156466 2.761812 7.349228 8.360424 7.717917 33 H 2.834993 2.153390 6.799175 7.787982 6.778808 34 H 1.091030 3.406205 5.185403 5.909635 5.783006 35 H 1.088513 3.335879 5.416036 6.283355 6.090755 36 H 6.328982 4.956733 6.004660 6.897109 5.077120 37 H 5.425783 5.998115 4.786041 4.953598 4.775736 38 H 3.430549 2.193915 7.941127 9.045679 7.917538 39 O 4.595111 4.932825 2.863084 4.027262 3.309787 40 H 5.549445 5.815303 3.032092 4.058938 3.415222 41 O 4.688441 6.235300 2.772454 3.056285 4.070385 42 H 4.367582 6.178509 3.654398 3.961315 4.912590 16 17 18 19 20 16 C 0.000000 17 C 2.403543 0.000000 18 C 1.387895 1.389081 0.000000 19 H 2.143848 3.858145 3.384964 0.000000 20 H 3.856390 2.137737 3.381237 4.283481 0.000000 21 H 1.083034 3.385485 2.145205 2.467943 4.939421 22 H 3.385799 1.082890 2.147163 4.941033 2.458692 23 H 2.146289 2.146517 1.082978 4.279475 4.273999 24 H 8.745998 7.612510 8.702024 8.024823 5.606251 25 H 8.316741 6.890283 8.048539 7.999263 5.037735 26 C 8.847000 8.306285 9.098704 7.795395 6.656787 27 C 8.928593 8.009145 8.946249 8.222082 6.317357 28 H 6.164304 5.067845 5.579061 7.003744 5.201744 29 H 6.982200 5.275259 6.477287 7.141667 3.705961 30 H 5.031632 4.958886 5.359916 4.401644 4.253694 31 H 9.328391 8.956604 9.648923 8.225152 7.457227 32 H 9.528973 8.967566 9.802158 8.370991 7.187480 33 H 8.632712 7.730562 8.607897 8.079773 6.246386 34 H 7.014256 6.906413 7.456830 5.847482 5.618780 35 H 7.547086 7.385918 8.031914 6.152338 5.800130 36 H 6.997596 5.206662 6.224447 7.733185 4.563603 37 H 5.119079 4.946231 5.116534 5.366358 5.066600 38 H 9.989851 8.976723 9.959692 9.306227 7.240799 39 O 5.175710 4.637883 5.426046 4.284729 3.002036 40 H 5.103472 4.607091 5.331723 4.337569 3.206754 41 O 4.434608 5.187771 5.334971 2.584469 4.432667 42 H 5.339496 6.080432 6.257966 3.404571 5.170807 21 22 23 24 25 21 H 0.000000 22 H 4.281083 0.000000 23 H 2.472325 2.473706 0.000000 24 H 9.722004 7.839793 9.650491 0.000000 25 H 9.318412 6.940193 8.887997 1.754645 0.000000 26 C 9.653342 8.753623 10.060484 2.675214 3.413881 27 C 9.812133 8.276401 9.839703 2.147711 2.196686 28 H 6.814248 4.946518 5.846560 7.280424 5.872678 29 H 7.996595 5.162907 7.199047 3.544720 2.026142 30 H 5.719857 5.603006 6.227625 5.190647 4.804426 31 H 10.061119 9.437712 10.584920 3.727689 4.297750 32 H 10.352560 9.414876 10.796364 2.566191 3.775505 33 H 9.480170 7.971010 9.438848 3.056796 2.524973 34 H 7.715505 7.537897 8.421554 3.943014 4.294309 35 H 8.299588 8.035335 9.073163 3.364501 4.376243 36 H 7.888436 4.824006 6.633699 5.885739 4.244293 37 H 5.632426 5.347332 5.627553 6.998217 6.074416 38 H 10.884852 9.176562 10.834450 2.508272 2.609558 39 O 6.093819 5.266033 6.469584 4.876116 5.315385 40 H 5.985166 5.219254 6.329322 5.719333 6.122062 41 O 5.003235 6.159013 6.379372 6.381193 6.874306 42 H 5.862924 7.030943 7.303557 6.239757 6.937838 26 27 28 29 30 26 C 0.000000 27 C 1.532873 0.000000 28 H 7.184773 6.411520 0.000000 29 H 4.819957 3.727191 4.267651 0.000000 30 H 4.284854 4.444418 4.276742 4.283023 0.000000 31 H 1.090168 2.189621 7.421564 5.590798 4.524725 32 H 1.092473 2.147917 8.178457 5.429889 5.216211 33 H 2.167383 1.095155 5.536086 3.520472 3.976776 34 H 2.192965 3.065359 6.226711 4.855016 2.439430 35 H 2.206302 3.366467 7.571757 5.326220 3.779398 36 H 6.618072 5.490813 2.475370 2.444265 4.933280 37 H 6.220961 5.978396 2.476584 4.933835 2.459068 38 H 2.180743 1.091010 7.137771 4.350464 5.505897 39 O 5.854874 6.088332 7.550425 5.107984 4.808640 40 H 6.808770 7.019978 8.108021 5.782389 5.585034 41 O 6.196095 6.891545 7.857641 6.654996 4.256560 42 H 5.829291 6.707915 8.365259 6.985197 4.469686 31 32 33 34 35 31 H 0.000000 32 H 1.757573 0.000000 33 H 2.460881 3.048396 0.000000 34 H 2.384455 3.018714 3.055301 0.000000 35 H 2.793616 2.372729 3.878769 1.741605 0.000000 36 H 7.128666 7.427126 4.852011 6.286358 7.225727 37 H 6.300597 7.257833 5.161973 4.672183 6.177926 38 H 2.617757 2.423629 1.760794 4.054378 4.211505 39 O 6.737729 6.009233 6.454733 4.972877 4.281486 40 H 7.693904 6.931585 7.381429 5.901162 5.196382 41 O 6.736256 6.509207 7.067898 4.555576 4.194537 42 H 6.313688 6.049377 6.967142 4.274100 3.703957 36 37 38 39 40 36 H 0.000000 37 H 4.280058 0.000000 38 H 6.050123 6.900475 0.000000 39 O 6.873395 6.695523 6.987780 0.000000 40 H 7.429097 7.323403 7.901539 0.959819 0.000000 41 O 8.012630 6.210875 7.912489 2.726345 3.034655 42 H 8.490681 6.615371 7.689494 3.143053 3.556997 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3859254 0.2181102 0.1628188 Leave Link 202 at Tue Mar 6 11:40:36 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2061.7690751771 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033070286 Hartrees. Nuclear repulsion after empirical dispersion term = 2061.7657681485 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3472 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-11 GePol: Maximum weight of points = 0.20506 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 390.642 Ang**2 GePol: Cavity volume = 491.567 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152131031 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2061.7505550454 Hartrees. Leave Link 301 at Tue Mar 6 11:40:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45018 LenP2D= 97428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.80D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 11:40:39 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 11:40:39 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000008 0.000033 Rot= 1.000000 0.000012 0.000010 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46666687604 Leave Link 401 at Tue Mar 6 11:40:48 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 7.66D-15 for 1457 1238. Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 2700. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-13 for 1722 1167. E= -1479.00795315006 DIIS: error= 2.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00795315006 IErMin= 1 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.25D-04 OVMax= 1.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00798837445 Delta-E= -0.000035224389 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00798837445 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 2.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=9.79D-05 DE=-3.52D-05 OVMax= 3.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.10D+00 E= -1479.00799057394 Delta-E= -0.000002199496 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00799057394 IErMin= 3 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.221D+00 0.816D+00 Coeff: -0.370D-01 0.221D+00 0.816D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=5.35D-05 DE=-2.20D-06 OVMax= 1.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.54D-07 CP: 1.00D+00 1.13D+00 8.86D-01 E= -1479.00799068141 Delta-E= -0.000000107462 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00799068141 IErMin= 4 ErrMin= 9.32D-06 ErrMax= 9.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.113D+00 0.489D+00 0.622D+00 Coeff: 0.220D-02-0.113D+00 0.489D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=3.13D-05 DE=-1.07D-07 OVMax= 6.40D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.72D-01 E= -1479.00799076619 Delta-E= -0.000000084784 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00799076619 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 9.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.552D-01 0.115D+00 0.208D+00 0.729D+00 Coeff: 0.314D-02-0.552D-01 0.115D+00 0.208D+00 0.729D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.78D-08 MaxDP=3.99D-06 DE=-8.48D-08 OVMax= 1.28D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.10D-01 8.54D-01 E= -1479.00799076840 Delta-E= -0.000000002205 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00799076840 IErMin= 6 ErrMin= 4.46D-07 ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.128D-01 0.245D-02 0.295D-01 0.305D+00 0.674D+00 Coeff: 0.112D-02-0.128D-01 0.245D-02 0.295D-01 0.305D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.37D-06 DE=-2.21D-09 OVMax= 4.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.11D-01 8.99D-01 CP: 8.92D-01 E= -1479.00799076869 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00799076869 IErMin= 7 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.333D-02-0.152D-01-0.183D-01 0.113D-01 0.234D+00 Coeff-Com: 0.785D+00 Coeff: -0.330D-04 0.333D-02-0.152D-01-0.183D-01 0.113D-01 0.234D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=6.57D-07 DE=-2.90D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.14D-01 9.13D-01 CP: 9.76D-01 9.13D-01 E= -1479.00799076888 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00799076888 IErMin= 8 ErrMin= 8.86D-08 ErrMax= 8.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-04 0.268D-02-0.849D-02-0.120D-01-0.133D-01 0.813D-01 Coeff-Com: 0.415D+00 0.535D+00 Coeff: -0.920D-04 0.268D-02-0.849D-02-0.120D-01-0.133D-01 0.813D-01 Coeff: 0.415D+00 0.535D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=1.43D-07 DE=-1.93D-10 OVMax= 6.59D-07 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00799077 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473737359868D+03 PE=-7.603101194900D+03 EE= 2.588605289217D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.55 (included in total energy above) Leave Link 502 at Tue Mar 6 11:57:08 2018, MaxMem= 3087007744 cpu: 11697.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 11:57:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49947936D+02 Leave Link 801 at Tue Mar 6 11:57:08 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 11:57:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 11:57:08 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 11:57:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 11:57:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45018 LenP2D= 97428. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 11:57:31 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 11:57:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 12:02:21 2018, MaxMem= 3087007744 cpu: 3482.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07217772D-01-1.76249398D-01 1.63798500D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000018573 -0.000122614 -0.000112688 2 6 -0.000075692 0.000031413 -0.000038238 3 6 -0.000325637 0.000249128 -0.000055382 4 6 0.000081454 -0.000110984 -0.000054261 5 6 -0.000391684 0.000344797 -0.000038990 6 6 0.000030217 -0.000020797 -0.000036288 7 6 -0.000221822 0.000198777 -0.000047802 8 8 0.000002110 -0.000048736 -0.000113367 9 14 0.000074376 0.000016189 0.000002681 10 1 0.000004108 -0.000005732 -0.000007704 11 6 0.000013143 -0.000039203 -0.000053103 12 6 0.000037152 -0.000080869 0.000090073 13 6 0.000089465 -0.000046239 0.000041807 14 6 0.000047380 0.000020603 0.000011028 15 6 0.000164338 -0.000145812 0.000089395 16 6 0.000074819 -0.000000528 0.000030851 17 6 0.000185635 -0.000160881 0.000103290 18 6 0.000140046 -0.000090330 0.000070042 19 1 0.000000762 0.000009448 -0.000000917 20 1 0.000013756 -0.000017402 0.000009152 21 1 0.000004489 0.000004842 0.000000589 22 1 0.000018728 -0.000021245 0.000010485 23 1 0.000013181 -0.000008792 0.000006737 24 1 0.000012334 -0.000002797 0.000013253 25 1 -0.000002330 -0.000013865 0.000014894 26 6 0.000015942 -0.000036533 -0.000036582 27 6 -0.000013552 -0.000107754 0.000055823 28 1 -0.000023426 0.000021901 -0.000004192 29 1 -0.000040005 0.000025409 -0.000006524 30 1 0.000027735 -0.000018006 -0.000000169 31 1 -0.000000216 -0.000002930 -0.000008955 32 1 0.000004252 0.000002580 0.000000348 33 1 -0.000007732 -0.000012127 0.000001508 34 1 0.000000553 -0.000003868 -0.000005560 35 1 0.000001726 -0.000002491 -0.000004752 36 1 -0.000056353 0.000036510 -0.000008172 37 1 0.000017272 -0.000007590 -0.000003850 38 1 -0.000000362 -0.000010407 0.000009998 39 8 0.000072373 0.000052255 0.000076900 40 1 0.000010779 0.000003571 0.000012502 41 8 -0.000014002 0.000111302 -0.000011445 42 1 -0.000003881 0.000009805 -0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391684 RMS 0.000083438 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 12:02:22 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 300 Point Number: 309 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453540 -0.323160 -1.296102 2 6 1.511205 -0.368027 0.534856 3 6 2.337032 0.486090 1.262711 4 6 0.727621 -1.290829 1.227588 5 6 2.385134 0.414122 2.648681 6 6 0.794067 -1.379787 2.609587 7 6 1.623774 -0.527140 3.324544 8 8 -0.329920 -0.539995 -1.270629 9 14 -1.636041 0.390872 -1.307672 10 1 1.191042 0.925479 -1.878911 11 6 1.519010 -1.974486 -2.128548 12 6 3.318865 -0.142555 -1.592492 13 6 -2.265742 0.927459 0.357646 14 6 -3.446728 0.419216 0.902768 15 6 -1.541714 1.858906 1.108212 16 6 -3.891990 0.828759 2.153209 17 6 -1.980257 2.271055 2.358337 18 6 -3.159249 1.755515 2.881541 19 1 -4.025028 -0.300667 0.335854 20 1 -0.619089 2.269903 0.709962 21 1 -4.811961 0.426427 2.559097 22 1 -1.404887 2.992713 2.924738 23 1 -3.505613 2.076820 3.856034 24 1 3.418182 0.247860 -2.612965 25 1 3.825387 0.561528 -0.935295 26 6 2.958756 -2.381442 -2.432779 27 6 3.883091 -1.550824 -1.535349 28 1 1.668540 -0.589604 4.404298 29 1 2.937759 1.230385 0.758812 30 1 0.049073 -1.930881 0.680211 31 1 3.103782 -3.452542 -2.290721 32 1 3.192329 -2.158145 -3.476368 33 1 3.844339 -1.926871 -0.507511 34 1 1.025812 -2.656330 -1.434150 35 1 0.878361 -1.923282 -3.007074 36 1 3.022033 1.095664 3.197905 37 1 0.185337 -2.108601 3.129060 38 1 4.920713 -1.616508 -1.865999 39 8 -1.209631 1.722364 -2.182041 40 1 -1.855968 2.429200 -2.244361 41 8 -2.898193 -0.409271 -1.987490 42 1 -2.695746 -0.994252 -2.720787 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.28534 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 Calculating another point on the path. Point Number310 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 3 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 12:02:22 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453648 -0.323981 -1.296858 2 6 0 1.509803 -0.367582 0.534054 3 6 0 2.331595 0.490427 1.261844 4 6 0 0.728973 -1.292710 1.226715 5 6 0 2.378420 0.420032 2.647943 6 6 0 0.794417 -1.380212 2.608854 7 6 0 1.620033 -0.523623 3.323846 8 8 0 -0.329882 -0.540652 -1.272100 9 14 0 -1.635497 0.390983 -1.307648 10 1 0 1.191838 0.924376 -1.880519 11 6 0 1.519249 -1.975160 -2.129458 12 6 0 3.319474 -0.143954 -1.590951 13 6 0 -2.264208 0.926639 0.358345 14 6 0 -3.445932 0.419589 0.902968 15 6 0 -1.538879 1.856402 1.109753 16 6 0 -3.890731 0.828748 2.153701 17 6 0 -1.977023 2.268251 2.360117 18 6 0 -3.156813 1.753975 2.882783 19 1 0 -4.025174 -0.299039 0.335427 20 1 0 -0.615493 2.266207 0.712014 21 1 0 -4.811274 0.427337 2.559202 22 1 0 -1.400689 2.988639 2.927153 23 1 0 -3.502853 2.075041 3.857470 24 1 0 3.420688 0.247515 -2.610821 25 1 0 3.825335 0.558973 -0.931981 26 6 0 2.959035 -2.382052 -2.433384 27 6 0 3.882865 -1.552619 -1.534383 28 1 0 1.663909 -0.584904 4.403704 29 1 0 2.930010 1.236411 0.757605 30 1 0 0.053287 -1.935731 0.679234 31 1 0 3.103775 -3.453348 -2.292497 32 1 0 3.193261 -2.157556 -3.476575 33 1 0 3.842821 -1.929491 -0.506891 34 1 0 1.025937 -2.657152 -1.435278 35 1 0 0.878722 -1.923808 -3.008059 36 1 0 3.012030 1.104562 3.197252 37 1 0 0.188047 -2.110924 3.128418 38 1 0 4.920812 -1.618559 -1.863960 39 8 0 -1.208667 1.722996 -2.181049 40 1 0 -1.854319 2.430587 -2.241866 41 8 0 -2.898393 -0.407843 -1.987628 42 1 0 -2.696529 -0.992375 -2.721443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832291 0.000000 3 C 2.825067 1.393270 0.000000 4 C 2.798572 1.394754 2.397752 0.000000 5 C 4.119491 2.417304 1.388675 2.770208 0.000000 6 C 4.099365 2.417022 2.770676 1.386452 2.398223 7 C 4.628007 2.796327 2.405509 2.404880 1.386536 8 O 1.796814 2.583909 3.816734 2.816175 4.860509 9 Si 3.170822 3.722929 4.727579 3.853380 5.635519 10 H 1.402712 2.756885 3.370727 3.845077 4.708429 11 C 1.850383 3.111059 4.270826 3.514850 5.412825 12 C 1.897421 2.800101 3.084929 3.996195 4.378571 13 C 4.257487 3.993624 4.704040 3.826056 5.201240 14 C 5.421994 5.031405 5.789096 4.524003 6.080132 15 C 4.416001 3.817328 4.107260 3.882491 4.446843 16 C 6.465101 5.763699 6.295015 5.167354 6.301871 17 C 5.644699 4.737095 4.788637 4.613833 4.740109 18 C 6.560766 5.638691 5.860599 5.208088 5.698540 19 H 5.716858 5.538963 6.472250 4.937983 6.846225 20 H 3.876336 3.389010 3.484398 3.839062 4.014934 21 H 7.394791 6.684993 7.260007 5.952178 7.190246 22 H 6.079717 5.045999 4.790017 5.075126 4.577921 23 H 7.542500 6.491395 6.579442 6.014230 6.228272 24 H 2.433588 3.730960 4.030219 4.933995 5.363831 25 H 2.556881 2.893001 2.654963 4.204303 3.863770 26 C 2.791691 3.868340 4.722238 4.422236 5.831696 27 C 2.732592 3.363654 3.794649 4.199791 4.862772 28 H 5.710403 3.878811 3.387245 3.386497 2.145489 29 H 2.972421 2.154009 1.081133 3.385422 2.131690 30 H 2.909242 2.145136 3.378812 1.081555 3.851192 31 H 3.675208 4.477956 5.364976 4.763706 6.319586 32 H 3.337577 4.703529 5.496081 5.379741 6.694599 33 H 2.984939 2.994346 3.356819 3.620350 4.197346 34 H 2.376086 3.058517 4.345857 3.006010 5.288759 35 H 2.412094 3.920034 5.115804 4.284159 6.303415 36 H 4.966519 3.393600 2.141485 3.852568 1.082489 37 H 4.937406 3.393672 3.853041 2.139755 3.381469 38 H 3.744164 4.353206 4.574114 5.218234 5.565688 39 O 3.472727 4.374057 5.089812 4.945885 6.155003 40 H 4.407192 5.181968 5.793279 5.706785 6.772639 41 O 4.407319 5.078651 6.222438 4.926741 7.072387 42 H 4.438487 5.355544 6.583867 5.235667 7.521988 6 7 8 9 10 6 C 0.000000 7 C 1.388021 0.000000 8 O 4.126829 4.992513 0.000000 9 Si 4.937672 5.734607 1.604319 0.000000 10 H 5.061969 5.418991 2.198206 2.933686 0.000000 11 C 4.830212 5.644080 2.492421 4.028205 2.928563 12 C 5.053970 5.214162 3.684675 4.991809 2.398335 13 C 4.443145 5.097527 2.924536 1.859498 4.117859 14 C 4.912218 5.693355 3.919535 2.857501 5.432450 15 C 4.262305 4.532709 3.588979 2.828536 4.155383 16 C 5.199738 5.793674 5.127477 4.154353 6.489729 17 C 4.588466 4.654260 4.878115 4.134401 5.461745 18 C 5.050780 5.310390 5.524482 4.661744 6.502925 19 H 5.437449 6.391357 4.037041 2.981003 5.798653 20 H 4.345367 4.427459 3.449165 2.938691 3.433391 21 H 5.890116 6.546046 5.974844 5.003940 7.483016 22 H 4.899659 4.649528 5.588940 4.973579 5.839185 23 H 5.653701 5.769035 6.574350 5.744694 7.502577 24 H 6.065625 6.249583 4.059576 5.223395 2.441158 25 H 5.048209 4.914005 4.311692 5.476316 2.822862 26 C 5.577941 6.196160 3.944149 5.483315 3.789606 27 C 5.170556 5.457255 4.340519 5.855025 3.673818 28 H 2.147095 1.082485 6.015972 6.667682 6.480142 29 H 3.851570 3.376293 4.231377 5.081720 3.174634 30 H 2.140399 3.382708 2.429151 3.494753 4.003604 31 H 5.801230 6.506005 4.616818 6.181384 4.794757 32 H 6.587197 7.168718 4.459443 5.875050 4.006420 33 H 4.393444 4.646699 4.463841 6.003148 4.130269 34 H 4.247256 5.249206 2.518818 4.048537 3.612909 35 H 5.643786 6.527104 2.527330 3.817193 3.079212 36 H 3.382029 2.145849 5.818094 6.511745 5.397158 37 H 1.082391 2.146695 4.700911 5.409578 5.942229 38 H 6.090157 6.245588 5.392770 6.879894 4.513540 39 O 6.048587 6.584277 2.592788 1.649021 2.547653 40 H 6.713232 7.195529 3.477444 2.254025 3.417356 41 O 5.975784 6.974334 2.669620 1.641768 4.303054 42 H 6.383509 7.442980 2.811702 2.244612 4.415935 11 12 13 14 15 11 C 0.000000 12 C 2.623759 0.000000 13 C 5.378117 6.010276 0.000000 14 C 6.291538 7.232422 1.396491 0.000000 15 C 5.875841 5.907522 1.398276 2.396673 0.000000 16 C 7.448170 8.182641 2.424554 1.389097 2.770759 17 C 7.098361 7.034383 2.426827 2.774622 1.387443 18 C 7.803497 8.096834 2.802502 2.404962 2.402465 19 H 6.294892 7.594658 2.145650 1.083536 3.380409 20 H 5.533559 5.157178 2.153552 3.384944 1.085716 21 H 8.235961 9.146541 3.403032 2.146470 3.853791 22 H 7.663854 7.246126 3.405332 3.857507 2.145693 23 H 8.801644 9.008516 3.885479 3.387158 3.384515 24 H 2.964366 1.097099 6.449433 7.715361 6.405349 25 H 3.629575 1.088230 6.235596 7.500520 5.884454 26 C 1.526734 2.418407 6.784059 7.746228 7.123872 27 C 2.473728 1.518205 6.893158 7.971295 6.928794 28 H 6.681014 6.234679 5.837790 6.274921 5.202686 29 H 4.543079 2.751874 5.218741 6.429693 4.525413 30 H 3.168493 4.362589 3.696879 4.223994 4.135289 31 H 2.173095 3.389806 7.417984 8.252836 7.830900 32 H 2.156458 2.761540 7.348662 8.360680 7.716179 33 H 2.834395 2.153421 6.797199 7.786643 6.775635 34 H 1.091035 3.405982 5.185141 5.910274 5.781664 35 H 1.088509 3.336667 5.416247 6.284129 6.090252 36 H 6.331423 4.957843 5.994142 6.887539 5.062972 37 H 5.425476 5.995603 4.786820 4.955999 4.774616 38 H 3.430493 2.193919 7.939848 9.045018 7.914919 39 O 4.595709 4.933333 2.863018 4.026833 3.310017 40 H 5.550154 5.815504 3.031661 4.057995 3.415047 41 O 4.689580 6.236093 2.772476 3.056140 4.070486 42 H 4.369107 6.179815 3.654396 3.961263 4.912611 16 17 18 19 20 16 C 0.000000 17 C 2.403550 0.000000 18 C 1.387891 1.389088 0.000000 19 H 2.143851 3.858143 3.384957 0.000000 20 H 3.856415 2.137759 3.381262 4.283483 0.000000 21 H 1.083034 3.385496 2.145208 2.467945 4.939447 22 H 3.385804 1.082890 2.147170 4.941031 2.458716 23 H 2.146281 2.146521 1.082978 4.279469 4.274025 24 H 8.746162 7.611102 8.701300 8.026204 5.604204 25 H 8.314559 6.886719 8.045548 7.998312 5.033718 26 C 8.847027 8.304675 9.097909 7.796437 6.654103 27 C 8.927579 8.006525 8.944382 8.222209 6.313869 28 H 6.157512 5.056988 5.569822 6.999875 5.191636 29 H 6.974079 5.264190 6.467894 7.135153 3.692309 30 H 5.037031 4.961954 5.364168 4.408039 4.254953 31 H 9.328887 8.955334 9.648559 8.226637 7.454753 32 H 9.528954 8.965856 9.801273 8.372052 7.184745 33 H 8.631018 7.727312 8.605388 8.079184 6.242289 34 H 7.014691 6.905243 7.456479 5.848915 5.616459 35 H 7.547716 7.385523 8.032039 6.153615 5.798952 36 H 6.986643 5.190916 6.210898 7.725436 4.548049 37 H 5.121345 4.945198 5.117212 5.369818 5.063986 38 H 9.988704 8.973864 9.957589 9.306401 7.237245 39 O 5.175249 4.637872 5.425737 4.284155 3.002789 40 H 5.102339 4.606480 5.330696 4.336578 3.207354 41 O 4.434467 5.187802 5.334898 2.584194 4.432859 42 H 5.339442 6.080429 6.257927 3.404478 5.170850 21 22 23 24 25 21 H 0.000000 22 H 4.281093 0.000000 23 H 2.472326 2.473711 0.000000 24 H 9.722483 7.837639 9.649562 0.000000 25 H 9.316476 6.935959 8.884798 1.754779 0.000000 26 C 9.653823 8.751393 10.059648 2.675674 3.413842 27 C 9.811509 8.273105 9.837724 2.147745 2.196593 28 H 6.808438 4.933779 5.836875 7.278926 5.869392 29 H 7.989232 5.150940 7.189866 3.544711 2.028604 30 H 5.725586 5.605052 6.231662 5.189452 4.800824 31 H 10.062142 9.435790 10.584550 3.728022 4.297717 32 H 10.353013 9.412515 10.795418 2.566247 3.775448 33 H 9.478868 7.967124 9.436252 3.056808 2.524571 34 H 7.716410 7.536198 8.421209 3.943834 4.293414 35 H 8.300503 8.034588 9.073284 3.366605 4.376852 36 H 7.878441 4.805704 6.619774 5.885172 4.243784 37 H 5.635600 5.345103 5.628193 6.996504 6.070013 38 H 10.884097 9.172918 10.832155 2.508069 2.609655 39 O 6.093233 5.266161 6.469229 4.877773 5.315665 40 H 5.983883 5.218809 6.328189 5.720807 6.121864 41 O 5.003030 6.159082 6.379283 6.383467 6.874420 42 H 5.862845 7.030954 7.303512 6.242588 6.938557 26 27 28 29 30 26 C 0.000000 27 C 1.532848 0.000000 28 H 7.186993 6.412575 0.000000 29 H 4.824576 3.733609 4.267814 0.000000 30 H 4.281468 4.439880 4.276741 4.283009 0.000000 31 H 1.090171 2.189632 7.425652 5.597067 4.521042 32 H 1.092478 2.147932 8.179912 5.432919 5.213386 33 H 2.167317 1.095160 5.538007 3.529181 3.970831 34 H 2.192890 3.064613 6.228558 4.857373 2.436731 35 H 2.206341 3.366656 7.572544 5.326819 3.778574 36 H 6.622941 5.496120 2.475329 2.444583 4.933351 37 H 6.219770 5.975374 2.476542 4.933940 2.459137 38 H 2.180765 1.091011 7.138591 4.357380 5.501021 39 O 5.855325 6.088639 7.545665 5.099127 4.812487 40 H 6.809299 7.020096 8.101526 5.771715 5.588965 41 O 6.197231 6.892126 7.854622 6.649072 4.261340 42 H 5.830916 6.709054 8.363443 6.980630 4.473926 31 32 33 34 35 31 H 0.000000 32 H 1.757590 0.000000 33 H 2.461040 3.048436 0.000000 34 H 2.384568 3.018905 3.053888 0.000000 35 H 2.793274 2.373023 3.878370 1.741581 0.000000 36 H 7.135847 7.430628 4.859668 6.289308 7.226888 37 H 6.299992 7.256682 5.158078 4.672018 6.178058 38 H 2.617579 2.423939 1.760789 4.053702 4.211963 39 O 6.738257 6.009496 6.454533 4.973462 4.282560 40 H 7.694540 6.932073 7.380910 5.901826 5.197819 41 O 6.737512 6.510508 7.067671 4.556846 4.195954 42 H 6.315371 6.051240 6.967462 4.275798 3.705690 36 37 38 39 40 36 H 0.000000 37 H 4.280066 0.000000 38 H 6.055965 6.896763 0.000000 39 O 6.864609 6.696281 6.988351 0.000000 40 H 7.417797 7.323697 7.901950 0.959818 0.000000 41 O 8.006463 6.212932 7.913350 2.726364 3.035030 42 H 8.486209 6.617613 7.690986 3.143087 3.557524 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3860885 0.2182114 0.1629021 Leave Link 202 at Tue Mar 6 12:02:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.0136722597 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033075774 Hartrees. Nuclear repulsion after empirical dispersion term = 2062.0103646823 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.83% GePol: Cavity surface area = 390.548 Ang**2 GePol: Cavity volume = 491.556 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152100815 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2061.9951546008 Hartrees. Leave Link 301 at Tue Mar 6 12:02:23 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45021 LenP2D= 97435. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.80D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 880 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 12:02:26 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 12:02:26 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000006 0.000034 Rot= 1.000000 0.000010 0.000010 -0.000013 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46668376715 Leave Link 401 at Tue Mar 6 12:02:35 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 7.33D-15 for 2201 82. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 9.07D-14 for 1181 1166. E= -1479.00798564944 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00798564944 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.60D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00802039299 Delta-E= -0.000034743548 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00802039299 IErMin= 2 ErrMin= 5.69D-05 ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 2.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=9.64D-05 DE=-3.47D-05 OVMax= 3.73D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.10D+00 E= -1479.00802255986 Delta-E= -0.000002166873 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00802255986 IErMin= 3 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 7.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.220D+00 0.817D+00 Coeff: -0.369D-01 0.220D+00 0.817D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.38D-07 MaxDP=5.38D-05 DE=-2.17D-06 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 1.13D+00 8.88D-01 E= -1479.00802266565 Delta-E= -0.000000105787 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00802266565 IErMin= 4 ErrMin= 9.28D-06 ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.113D+00 0.489D+00 0.622D+00 Coeff: 0.222D-02-0.113D+00 0.489D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=3.11D-05 DE=-1.06D-07 OVMax= 6.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.71D-01 E= -1479.00802274921 Delta-E= -0.000000083565 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00802274921 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 9.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.549D-01 0.114D+00 0.207D+00 0.731D+00 Coeff: 0.313D-02-0.549D-01 0.114D+00 0.207D+00 0.731D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=4.01D-06 DE=-8.36D-08 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.09D-01 8.56D-01 E= -1479.00802275111 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00802275111 IErMin= 6 ErrMin= 4.34D-07 ErrMax= 4.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.127D-01 0.236D-02 0.294D-01 0.306D+00 0.674D+00 Coeff: 0.112D-02-0.127D-01 0.236D-02 0.294D-01 0.306D+00 0.674D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.36D-06 DE=-1.90D-09 OVMax= 4.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.11D-01 9.02D-01 CP: 8.91D-01 E= -1479.00802275152 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00802275152 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.336D-02-0.153D-01-0.184D-01 0.109D-01 0.235D+00 Coeff-Com: 0.785D+00 Coeff: -0.357D-04 0.336D-02-0.153D-01-0.184D-01 0.109D-01 0.235D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=6.58D-07 DE=-4.10D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.99D-09 CP: 1.00D+00 1.12D+00 1.10D+00 7.14D-01 9.15D-01 CP: 9.77D-01 9.13D-01 E= -1479.00802275151 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00802275152 IErMin= 8 ErrMin= 8.76D-08 ErrMax= 8.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.924D-04 0.268D-02-0.852D-02-0.120D-01-0.134D-01 0.824D-01 Coeff-Com: 0.415D+00 0.534D+00 Coeff: -0.924D-04 0.268D-02-0.852D-02-0.120D-01-0.134D-01 0.824D-01 Coeff: 0.415D+00 0.534D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=1.41D-07 DE= 1.00D-11 OVMax= 6.50D-07 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00802275 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473737398338D+03 PE=-7.603590713271D+03 EE= 2.588850137581D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Tue Mar 6 12:18:53 2018, MaxMem= 3087007744 cpu: 11685.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 12:18:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.49518284D+02 Leave Link 801 at Tue Mar 6 12:18:54 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 12:18:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 12:18:54 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 12:18:54 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 12:18:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45021 LenP2D= 97435. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 12:19:17 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 12:19:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 12:24:08 2018, MaxMem= 3087007744 cpu: 3478.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07387301D-01-1.76375375D-01 1.64117445D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016112 -0.000122516 -0.000114535 2 6 -0.000077303 0.000030755 -0.000039342 3 6 -0.000323461 0.000244676 -0.000056331 4 6 0.000077005 -0.000107650 -0.000053549 5 6 -0.000390544 0.000341660 -0.000040830 6 6 0.000024745 -0.000016514 -0.000036260 7 6 -0.000225285 0.000200030 -0.000047955 8 8 0.000001249 -0.000050962 -0.000116347 9 14 0.000074594 0.000014197 0.000002533 10 1 0.000003945 -0.000005703 -0.000007726 11 6 0.000014912 -0.000039257 -0.000053409 12 6 0.000035554 -0.000078260 0.000089089 13 6 0.000091138 -0.000047509 0.000042659 14 6 0.000046713 0.000023399 0.000010055 15 6 0.000167083 -0.000150235 0.000091204 16 6 0.000074563 0.000002796 0.000030124 17 6 0.000191054 -0.000166597 0.000106435 18 6 0.000143070 -0.000092240 0.000071273 19 1 0.000000619 0.000010104 -0.000001027 20 1 0.000013782 -0.000017161 0.000009344 21 1 0.000004414 0.000005517 0.000000348 22 1 0.000019275 -0.000022113 0.000010760 23 1 0.000013484 -0.000008992 0.000006839 24 1 0.000012070 -0.000002652 0.000013073 25 1 -0.000002261 -0.000013555 0.000014920 26 6 0.000018546 -0.000034872 -0.000035349 27 6 -0.000012692 -0.000103806 0.000056675 28 1 -0.000023811 0.000022085 -0.000004321 29 1 -0.000039765 0.000025241 -0.000006700 30 1 0.000027056 -0.000017744 -0.000000216 31 1 0.000000141 -0.000002808 -0.000008736 32 1 0.000004503 0.000002651 0.000000427 33 1 -0.000007664 -0.000011697 0.000001669 34 1 0.000000703 -0.000003908 -0.000005608 35 1 0.000001946 -0.000002572 -0.000004842 36 1 -0.000055996 0.000036347 -0.000008318 37 1 0.000016319 -0.000007227 -0.000003676 38 1 -0.000000286 -0.000009973 0.000010125 39 8 0.000072384 0.000051951 0.000077767 40 1 0.000011240 0.000003327 0.000012901 41 8 -0.000015096 0.000111801 -0.000010780 42 1 -0.000004057 0.000009987 -0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390544 RMS 0.000083570 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 12:24:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt310 Step number 1 out of a maximum of 300 Point Number: 310 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453648 -0.323981 -1.296858 2 6 1.509803 -0.367582 0.534054 3 6 2.331595 0.490427 1.261844 4 6 0.728973 -1.292710 1.226715 5 6 2.378420 0.420032 2.647943 6 6 0.794417 -1.380212 2.608854 7 6 1.620033 -0.523623 3.323846 8 8 -0.329882 -0.540652 -1.272100 9 14 -1.635497 0.390983 -1.307648 10 1 1.191838 0.924376 -1.880519 11 6 1.519249 -1.975160 -2.129458 12 6 3.319474 -0.143954 -1.590951 13 6 -2.264208 0.926639 0.358345 14 6 -3.445932 0.419589 0.902968 15 6 -1.538879 1.856402 1.109753 16 6 -3.890731 0.828748 2.153701 17 6 -1.977023 2.268251 2.360117 18 6 -3.156813 1.753975 2.882783 19 1 -4.025174 -0.299039 0.335427 20 1 -0.615493 2.266207 0.712014 21 1 -4.811274 0.427337 2.559202 22 1 -1.400689 2.988639 2.927153 23 1 -3.502853 2.075041 3.857470 24 1 3.420688 0.247515 -2.610821 25 1 3.825335 0.558973 -0.931981 26 6 2.959035 -2.382052 -2.433384 27 6 3.882865 -1.552619 -1.534383 28 1 1.663909 -0.584904 4.403704 29 1 2.930010 1.236411 0.757605 30 1 0.053287 -1.935731 0.679234 31 1 3.103775 -3.453348 -2.292497 32 1 3.193261 -2.157556 -3.476575 33 1 3.842821 -1.929491 -0.506891 34 1 1.025937 -2.657152 -1.435278 35 1 0.878722 -1.923808 -3.008059 36 1 3.012030 1.104562 3.197252 37 1 0.188047 -2.110924 3.128418 38 1 4.920812 -1.618559 -1.863960 39 8 -1.208667 1.722996 -2.181049 40 1 -1.854319 2.430587 -2.241866 41 8 -2.898393 -0.407843 -1.987628 42 1 -2.696529 -0.992375 -2.721443 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.39685 # OF POINTS ALONG THE PATH = 310 # OF STEPS = 1 Calculating another point on the path. Point Number311 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 12:24:08 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453742 -0.324801 -1.297624 2 6 0 1.508379 -0.367145 0.533241 3 6 0 2.326185 0.494686 1.260952 4 6 0 0.730253 -1.294533 1.225846 5 6 0 2.371720 0.425878 2.647177 6 6 0 0.794678 -1.380562 2.608126 7 6 0 1.616240 -0.520090 3.323139 8 8 0 -0.329854 -0.541337 -1.273607 9 14 0 -1.634953 0.391082 -1.307626 10 1 0 1.192600 0.923274 -1.882128 11 6 0 1.519519 -1.975836 -2.130371 12 6 0 3.320058 -0.145306 -1.589424 13 6 0 -2.262652 0.925805 0.359052 14 6 0 -3.445145 0.420004 0.903156 15 6 0 -1.535996 1.853845 1.111320 16 6 0 -3.889474 0.828782 2.154181 17 6 0 -1.973708 2.265362 2.361944 18 6 0 -3.154325 1.752400 2.884052 19 1 0 -4.025363 -0.297321 0.334969 20 1 0 -0.611875 2.262486 0.714073 21 1 0 -4.810624 0.428348 2.559272 22 1 0 -1.396378 2.984436 2.929633 23 1 0 -3.500028 2.073215 3.858942 24 1 0 3.423150 0.247194 -2.608697 25 1 0 3.825237 0.556498 -0.928706 26 6 0 2.959360 -2.382636 -2.433966 27 6 0 3.882653 -1.554349 -1.533400 28 1 0 1.659206 -0.580174 4.403101 29 1 0 2.922340 1.242297 0.756362 30 1 0 0.057407 -1.940483 0.678276 31 1 0 3.103838 -3.454119 -2.294226 32 1 0 3.194248 -2.156958 -3.476758 33 1 0 3.841318 -1.932025 -0.506250 34 1 0 1.026091 -2.657981 -1.436416 35 1 0 0.879130 -1.924352 -3.009062 36 1 0 3.002070 1.113353 3.196555 37 1 0 0.190621 -2.113112 3.127794 38 1 0 4.920930 -1.620526 -1.861896 39 8 0 -1.207696 1.723621 -2.180046 40 1 0 -1.852636 2.431993 -2.239303 41 8 0 -2.898608 -0.406407 -1.987758 42 1 0 -2.697342 -0.990480 -2.722102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832170 0.000000 3 C 2.824717 1.393242 0.000000 4 C 2.798521 1.394716 2.397819 0.000000 5 C 4.119182 2.417223 1.388678 2.770273 0.000000 6 C 4.099254 2.416926 2.770731 1.386452 2.398294 7 C 4.627742 2.796169 2.405496 2.404864 1.386554 8 O 1.796853 2.583437 3.814692 2.817516 4.858658 9 Si 3.170588 3.720785 4.722175 3.854086 5.629841 10 H 1.402687 2.756611 3.368628 3.846029 4.706626 11 C 1.850327 3.111726 4.272617 3.514443 5.414743 12 C 1.897499 2.799482 3.085777 3.994191 4.378856 13 C 4.256780 3.990331 4.696457 3.826057 5.192576 14 C 5.421924 5.029299 5.782892 4.525231 6.072690 15 C 4.414527 3.812505 4.097090 3.880887 4.434884 16 C 6.464958 5.761468 6.288394 5.168380 6.293483 17 C 5.643474 4.732777 4.778761 4.612480 4.727347 18 C 6.560142 5.635565 5.852545 5.208013 5.687965 19 H 5.717229 5.537733 6.467370 4.940038 6.840468 20 H 3.873984 3.382771 3.472231 3.836093 4.001482 21 H 7.394942 6.683368 7.254245 5.953794 7.182883 22 H 6.078152 5.041171 4.779207 5.072970 4.563394 23 H 7.541915 6.488435 6.571610 6.014166 6.217678 24 H 2.434062 3.730353 4.029735 4.932782 5.362988 25 H 2.556712 2.891062 2.654352 4.200874 3.862216 26 C 2.791566 3.869349 4.725707 4.421211 5.835330 27 C 2.732579 3.364169 3.798624 4.197448 4.866358 28 H 5.710140 3.878653 3.387224 3.386474 2.145481 29 H 2.971773 2.153920 1.081173 3.385435 2.131878 30 H 2.909358 2.145168 3.378892 1.081575 3.851269 31 H 3.675414 4.479896 5.370019 4.763258 6.325175 32 H 3.336882 4.703793 5.498240 5.378618 6.697027 33 H 2.984955 2.995328 3.362671 3.617358 4.202799 34 H 2.376105 3.059424 4.348028 3.005686 5.291184 35 H 2.412004 3.920301 5.116516 4.284073 6.304319 36 H 4.966211 3.393557 2.141525 3.852630 1.082487 37 H 4.937394 3.393611 3.853096 2.139785 3.381517 38 H 3.744155 4.353521 4.578100 5.215572 5.569378 39 O 3.472456 4.371532 5.083213 4.946211 6.148043 40 H 4.406678 5.178668 5.785109 5.706625 6.763680 41 O 4.407482 5.077254 6.218082 4.927946 7.067650 42 H 4.438893 5.354801 6.580749 5.237094 7.518685 6 7 8 9 10 6 C 0.000000 7 C 1.388027 0.000000 8 O 4.127557 4.991774 0.000000 9 Si 4.937099 5.731010 1.604321 0.000000 10 H 5.062449 5.418263 2.198466 2.933998 0.000000 11 C 4.830435 5.645292 2.492391 4.028636 2.928026 12 C 5.052013 5.213131 3.684894 4.991920 2.398670 13 C 4.441276 5.091387 2.924686 1.859502 4.118454 14 C 4.911727 5.688384 3.920142 2.857479 5.433210 15 C 4.258386 4.523748 3.588810 2.828563 4.155952 16 C 5.198899 5.787815 5.128143 4.154341 6.490624 17 C 4.584466 4.644391 4.878221 4.134419 5.462495 18 C 5.048387 5.302386 5.524943 4.661742 6.503821 19 H 5.438147 6.387994 4.037802 2.980952 5.799355 20 H 4.340234 4.417517 3.448454 2.938725 3.433639 21 H 5.890157 6.541224 5.975663 5.003915 7.483962 22 H 4.894619 4.638147 5.588898 4.973607 5.839884 23 H 5.651337 5.760946 6.574872 5.744692 7.503533 24 H 6.064132 6.248226 4.060700 5.224739 2.441380 25 H 5.044371 4.910896 4.311495 5.475822 2.823883 26 C 5.577875 6.198170 3.944077 5.483600 3.788800 27 C 5.168949 5.458232 4.340380 5.854883 3.673773 28 H 2.147082 1.082485 6.015221 6.663874 6.479366 29 H 3.851671 3.376426 4.228344 5.074794 3.171026 30 H 2.140421 3.382717 2.432576 3.499155 4.005676 31 H 5.802148 6.509706 4.616948 6.181836 4.794187 32 H 6.586846 7.169941 4.459080 5.875273 4.004656 33 H 4.391522 4.648522 4.463353 6.002381 4.130554 34 H 4.247784 5.250925 2.518983 4.049016 3.612724 35 H 5.644081 6.527791 2.527089 3.817950 3.078509 36 H 3.382076 2.145853 5.815674 6.504714 5.394751 37 H 1.082390 2.146688 4.702521 5.410791 5.943310 38 H 6.088073 6.246321 5.392723 6.879926 4.513509 39 O 6.047482 6.579810 2.592734 1.649037 2.547692 40 H 6.711290 7.189482 3.477374 2.254046 3.417202 41 O 5.975909 6.971542 2.669591 1.641765 4.303161 42 H 6.384176 7.441317 2.811559 2.244577 4.415843 11 12 13 14 15 11 C 0.000000 12 C 2.624005 0.000000 13 C 5.377877 6.009200 0.000000 14 C 6.292076 7.231909 1.396486 0.000000 15 C 5.874622 5.905243 1.398282 2.396681 0.000000 16 C 7.448522 8.181735 2.424552 1.389098 2.770771 17 C 7.097273 7.031969 2.426824 2.774623 1.387442 18 C 7.803140 8.095117 2.802493 2.404955 2.402469 19 H 6.296112 7.594841 2.145640 1.083533 3.380412 20 H 5.531462 5.153994 2.153560 3.384954 1.085723 21 H 8.236720 9.145969 3.403027 2.146467 3.853802 22 H 7.662271 7.243061 3.405331 3.857508 2.145691 23 H 8.801280 9.006670 3.885470 3.387150 3.384519 24 H 2.965546 1.097087 6.449526 7.715986 6.404138 25 H 3.629469 1.088247 6.233547 7.498854 5.881126 26 C 1.526695 2.418470 6.783519 7.746538 7.122152 27 C 2.473545 1.518240 6.891829 7.970665 6.926189 28 H 6.682338 6.233610 5.831232 6.269320 5.193224 29 H 4.545054 2.754330 5.209814 6.422039 4.514061 30 H 3.166626 4.360048 3.701376 4.229697 4.138041 31 H 2.173071 3.389947 7.417738 8.253561 7.829451 32 H 2.156451 2.761268 7.348103 8.360976 7.714416 33 H 2.833803 2.153448 6.795173 7.785307 6.772359 34 H 1.091039 3.405764 5.184887 5.910967 5.780296 35 H 1.088506 3.337440 5.416492 6.284967 6.089759 36 H 6.333813 4.958925 5.983636 6.878008 5.048820 37 H 5.425230 5.993145 4.787432 4.958275 4.773272 38 H 3.430440 2.193924 7.938530 9.044362 7.912216 39 O 4.596319 4.933790 2.862945 4.026378 3.310261 40 H 5.550878 5.815632 3.031198 4.056998 3.414849 41 O 4.690767 6.236878 2.772498 3.055984 4.070594 42 H 4.370697 6.181132 3.654396 3.961208 4.912640 16 17 18 19 20 16 C 0.000000 17 C 2.403556 0.000000 18 C 1.387885 1.389094 0.000000 19 H 2.143853 3.858141 3.384950 0.000000 20 H 3.856433 2.137774 3.381280 4.283484 0.000000 21 H 1.083034 3.385505 2.145209 2.467945 4.939465 22 H 3.385808 1.082890 2.147177 4.941030 2.458732 23 H 2.146273 2.146526 1.082978 4.279462 4.274044 24 H 8.746298 7.609622 8.700524 8.027578 5.602109 25 H 8.312347 6.883049 8.042487 7.997363 5.029621 26 C 8.847080 8.302998 9.097086 7.797557 6.651392 27 C 8.926563 8.003803 8.942457 8.222387 6.310321 28 H 6.150662 5.045935 5.560440 6.996000 5.181453 29 H 6.966040 5.253175 6.458570 7.128715 3.678757 30 H 5.042321 4.964805 5.368245 4.414391 4.256074 31 H 9.329416 8.953986 9.648161 8.228217 7.452246 32 H 9.528968 8.964101 9.800376 8.373189 7.181999 33 H 8.629316 7.723931 8.602799 8.078649 6.238111 34 H 7.015175 6.904030 7.456124 5.850445 5.614136 35 H 7.548405 7.385126 8.032189 6.154984 5.797797 36 H 6.975737 5.175140 6.197357 7.717739 4.532530 37 H 5.123460 4.943873 5.117642 5.373220 5.061217 38 H 9.987552 8.970896 9.955420 9.306623 7.233624 39 O 5.174765 4.637879 5.425429 4.283544 3.003548 40 H 5.101146 4.605854 5.329635 4.335525 3.207904 41 O 4.434317 5.187841 5.334826 2.583900 4.433061 42 H 5.339385 6.080433 6.257890 3.404379 5.170905 21 22 23 24 25 21 H 0.000000 22 H 4.281102 0.000000 23 H 2.472325 2.473718 0.000000 24 H 9.722950 7.835397 9.648580 0.000000 25 H 9.314533 6.931590 8.881527 1.754910 0.000000 26 C 9.654361 8.749063 10.058776 2.676123 3.413803 27 C 9.810918 8.269667 9.835677 2.147780 2.196503 28 H 6.802611 4.920786 5.827029 7.277454 5.866164 29 H 7.981963 5.139015 7.180754 3.544667 2.031010 30 H 5.731250 5.606864 6.235523 5.188289 4.797275 31 H 10.063235 9.433750 10.584136 3.728347 4.297687 32 H 10.353523 9.410081 10.794451 2.566295 3.775388 33 H 9.477599 7.963060 9.433568 3.056818 2.524177 34 H 7.717395 7.534428 8.420853 3.944638 4.292535 35 H 8.301497 8.033818 9.073425 3.368670 4.377447 36 H 7.868516 4.787331 6.605859 5.884598 4.243286 37 H 5.638678 5.342549 5.628570 6.994828 6.065678 38 H 10.883370 9.169122 10.829784 2.507874 2.609754 39 O 6.092614 5.266315 6.468877 4.879377 5.315868 40 H 5.982525 5.218358 6.327022 5.722213 6.121552 41 O 5.002809 6.159160 6.379195 6.385717 6.874509 42 H 5.862759 7.030973 7.303469 6.245408 6.939269 26 27 28 29 30 26 C 0.000000 27 C 1.532823 0.000000 28 H 7.189210 6.413640 0.000000 29 H 4.829047 3.739845 4.267975 0.000000 30 H 4.278186 4.435439 4.276741 4.282993 0.000000 31 H 1.090174 2.189643 7.429718 5.603156 4.517478 32 H 1.092483 2.147947 8.181367 5.435823 5.210656 33 H 2.167253 1.095164 5.539931 3.537659 3.964991 34 H 2.192817 3.063879 6.230415 4.859650 2.434148 35 H 2.206380 3.366842 7.573341 5.327363 3.777824 36 H 6.627709 5.501321 2.475292 2.444898 4.933424 37 H 6.218660 5.972441 2.476499 4.934040 2.459204 38 H 2.180787 1.091012 7.139422 4.364102 5.496244 39 O 5.855781 6.088915 7.540850 5.090321 4.816238 40 H 6.809835 7.020168 8.094919 5.761058 5.592770 41 O 6.198416 6.892729 7.851556 6.643181 4.266046 42 H 5.832615 6.710238 8.361601 6.976090 4.478138 31 32 33 34 35 31 H 0.000000 32 H 1.757607 0.000000 33 H 2.461200 3.048477 0.000000 34 H 2.384682 3.019093 3.052494 0.000000 35 H 2.792938 2.373313 3.877974 1.741558 0.000000 36 H 7.142887 7.434041 4.867179 6.292207 7.228016 37 H 6.299479 7.255605 5.154285 4.671927 6.178243 38 H 2.617403 2.424246 1.760786 4.053038 4.212415 39 O 6.738795 6.009781 6.454291 4.974055 4.283669 40 H 7.695192 6.932590 7.380327 5.902502 5.199310 41 O 6.738830 6.511869 7.067459 4.558160 4.197443 42 H 6.317143 6.053182 6.967825 4.277558 3.707509 36 37 38 39 40 36 H 0.000000 37 H 4.280076 0.000000 38 H 6.061686 6.893146 0.000000 39 O 6.855829 6.696938 6.988891 0.000000 40 H 7.406452 7.323839 7.902312 0.959818 0.000000 41 O 8.000298 6.214906 7.914234 2.726385 3.035432 42 H 8.481740 6.619813 7.692528 3.143122 3.558082 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3862564 0.2183142 0.1629860 Leave Link 202 at Tue Mar 6 12:24:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.2637038244 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033081205 Hartrees. Nuclear repulsion after empirical dispersion term = 2062.2603957039 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.33D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 390.446 Ang**2 GePol: Cavity volume = 491.543 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152070258 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2062.2451886781 Hartrees. Leave Link 301 at Tue Mar 6 12:24:09 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45030 LenP2D= 97453. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.79D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 12:24:12 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 12:24:12 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000004 0.000034 Rot= 1.000000 0.000008 0.000010 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46669884339 Leave Link 401 at Tue Mar 6 12:24:21 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2633 868. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3362. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-13 for 1237 1167. E= -1479.00801811369 DIIS: error= 1.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00801811369 IErMin= 1 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.94D-04 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00805240048 Delta-E= -0.000034286789 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00805240048 IErMin= 2 ErrMin= 5.60D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 2.42D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=9.50D-05 DE=-3.43D-05 OVMax= 3.67D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.10D+00 E= -1479.00805453623 Delta-E= -0.000002135755 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00805453623 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.220D+00 0.817D+00 Coeff: -0.369D-01 0.220D+00 0.817D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=5.42D-05 DE=-2.14D-06 OVMax= 1.26D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.38D-07 CP: 1.00D+00 1.13D+00 8.89D-01 E= -1479.00805464010 Delta-E= -0.000000103866 Rises=F Damp=F DIIS: error= 9.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00805464010 IErMin= 4 ErrMin= 9.18D-06 ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.113D+00 0.490D+00 0.622D+00 Coeff: 0.223D-02-0.113D+00 0.490D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=3.10D-05 DE=-1.04D-07 OVMax= 6.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.13D+00 1.08D+00 6.71D-01 E= -1479.00805472224 Delta-E= -0.000000082146 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00805472224 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.547D-01 0.113D+00 0.206D+00 0.733D+00 Coeff: 0.313D-02-0.547D-01 0.113D+00 0.206D+00 0.733D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=4.07D-06 DE=-8.21D-08 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.38D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.09D-01 8.58D-01 E= -1479.00805472424 Delta-E= -0.000000001995 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00805472424 IErMin= 6 ErrMin= 4.23D-07 ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.127D-01 0.229D-02 0.292D-01 0.307D+00 0.673D+00 Coeff: 0.112D-02-0.127D-01 0.229D-02 0.292D-01 0.307D+00 0.673D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=2.36D-06 DE=-1.99D-09 OVMax= 4.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.11D-01 9.03D-01 CP: 8.90D-01 E= -1479.00805472438 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00805472438 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.340D-02-0.153D-01-0.185D-01 0.105D-01 0.235D+00 Coeff-Com: 0.785D+00 Coeff: -0.383D-04 0.340D-02-0.153D-01-0.185D-01 0.105D-01 0.235D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.97D-09 MaxDP=6.64D-07 DE=-1.40D-10 OVMax= 1.91D-06 Error on total polarization charges = 0.00934 SCF Done: E(RM062X) = -1479.00805472 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0036 KE= 1.473737445087D+03 PE=-7.604091176560D+03 EE= 2.589100488071D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Tue Mar 6 12:38:55 2018, MaxMem= 3087007744 cpu: 10428.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 12:38:55 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48958280D+02 Leave Link 801 at Tue Mar 6 12:38:55 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 12:38:55 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 12:38:56 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 12:38:56 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 12:38:56 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45030 LenP2D= 97453. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 12:39:18 2018, MaxMem= 3087007744 cpu: 265.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 12:39:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 12:44:11 2018, MaxMem= 3087007744 cpu: 3490.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07518748D-01-1.76455846D-01 1.64452548D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013938 -0.000122028 -0.000116000 2 6 -0.000078160 0.000029834 -0.000040188 3 6 -0.000320765 0.000239656 -0.000057250 4 6 0.000072694 -0.000104275 -0.000053175 5 6 -0.000389961 0.000337992 -0.000043298 6 6 0.000019279 -0.000012421 -0.000036326 7 6 -0.000227508 0.000200065 -0.000048154 8 8 0.000000094 -0.000052804 -0.000118803 9 14 0.000074488 0.000013018 0.000002385 10 1 0.000003775 -0.000005797 -0.000007696 11 6 0.000016503 -0.000039221 -0.000053597 12 6 0.000034101 -0.000075483 0.000087971 13 6 0.000092013 -0.000047770 0.000043165 14 6 0.000046197 0.000025606 0.000009572 15 6 0.000169768 -0.000152809 0.000092037 16 6 0.000074765 0.000004962 0.000029943 17 6 0.000195035 -0.000170777 0.000108803 18 6 0.000145795 -0.000094346 0.000072896 19 1 0.000000495 0.000010551 -0.000001072 20 1 0.000014066 -0.000017322 0.000009460 21 1 0.000004321 0.000005940 0.000000253 22 1 0.000019690 -0.000022754 0.000010970 23 1 0.000013773 -0.000009265 0.000007018 24 1 0.000011814 -0.000002550 0.000012926 25 1 -0.000002321 -0.000013564 0.000014579 26 6 0.000021030 -0.000033271 -0.000033949 27 6 -0.000011867 -0.000099801 0.000057528 28 1 -0.000024108 0.000022134 -0.000004319 29 1 -0.000039427 0.000025076 -0.000006537 30 1 0.000026384 -0.000017418 -0.000000180 31 1 0.000000486 -0.000002752 -0.000008472 32 1 0.000004752 0.000002699 0.000000525 33 1 -0.000007577 -0.000011298 0.000001802 34 1 0.000000840 -0.000003956 -0.000005649 35 1 0.000002185 -0.000002657 -0.000004926 36 1 -0.000055388 0.000035954 -0.000008388 37 1 0.000015295 -0.000006941 -0.000003416 38 1 -0.000000206 -0.000009571 0.000010232 39 8 0.000072431 0.000051844 0.000078453 40 1 0.000011756 0.000003015 0.000013284 41 8 -0.000016255 0.000112436 -0.000010085 42 1 -0.000004220 0.000010069 -0.000002323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389961 RMS 0.000083531 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 12:44:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt311 Step number 1 out of a maximum of 300 Point Number: 311 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453742 -0.324801 -1.297624 2 6 1.508379 -0.367145 0.533241 3 6 2.326185 0.494686 1.260952 4 6 0.730253 -1.294533 1.225846 5 6 2.371720 0.425878 2.647177 6 6 0.794678 -1.380562 2.608126 7 6 1.616240 -0.520090 3.323139 8 8 -0.329854 -0.541337 -1.273607 9 14 -1.634953 0.391082 -1.307626 10 1 1.192600 0.923274 -1.882128 11 6 1.519519 -1.975836 -2.130371 12 6 3.320058 -0.145306 -1.589424 13 6 -2.262652 0.925805 0.359052 14 6 -3.445145 0.420004 0.903156 15 6 -1.535996 1.853845 1.111320 16 6 -3.889474 0.828782 2.154181 17 6 -1.973708 2.265362 2.361944 18 6 -3.154325 1.752400 2.884052 19 1 -4.025363 -0.297321 0.334969 20 1 -0.611875 2.262486 0.714073 21 1 -4.810624 0.428348 2.559272 22 1 -1.396378 2.984436 2.929633 23 1 -3.500028 2.073215 3.858942 24 1 3.423150 0.247194 -2.608697 25 1 3.825237 0.556498 -0.928706 26 6 2.959360 -2.382636 -2.433966 27 6 3.882653 -1.554349 -1.533400 28 1 1.659206 -0.580174 4.403101 29 1 2.922340 1.242297 0.756362 30 1 0.057407 -1.940483 0.678276 31 1 3.103838 -3.454119 -2.294226 32 1 3.194248 -2.156958 -3.476758 33 1 3.841318 -1.932025 -0.506250 34 1 1.026091 -2.657981 -1.436416 35 1 0.879130 -1.924352 -3.009062 36 1 3.002070 1.113353 3.196555 37 1 0.190621 -2.113112 3.127794 38 1 4.920930 -1.620526 -1.861896 39 8 -1.207696 1.723621 -2.180046 40 1 -1.852636 2.431993 -2.239303 41 8 -2.898608 -0.406407 -1.987758 42 1 -2.697342 -0.990480 -2.722102 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.50836 # OF POINTS ALONG THE PATH = 311 # OF STEPS = 1 Calculating another point on the path. Point Number312 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 12:44:11 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453823 -0.325620 -1.298402 2 6 0 1.506939 -0.366720 0.532416 3 6 0 2.320799 0.498870 1.260036 4 6 0 0.731466 -1.296302 1.224981 5 6 0 2.365028 0.431660 2.646383 6 6 0 0.794852 -1.380846 2.607401 7 6 0 1.612399 -0.516552 3.322421 8 8 0 -0.329839 -0.542047 -1.275146 9 14 0 -1.634410 0.391174 -1.307605 10 1 0 1.193330 0.922172 -1.883740 11 6 0 1.519816 -1.976512 -2.131288 12 6 0 3.320619 -0.146616 -1.587912 13 6 0 -2.261079 0.924967 0.359765 14 6 0 -3.444362 0.420454 0.903338 15 6 0 -1.533073 1.851249 1.112907 16 6 0 -3.888209 0.828845 2.154662 17 6 0 -1.970325 2.262403 2.363810 18 6 0 -3.151784 1.750789 2.885352 19 1 0 -4.025584 -0.295529 0.334490 20 1 0 -0.608240 2.258752 0.716132 21 1 0 -4.809988 0.429427 2.559326 22 1 0 -1.391971 2.980125 2.932168 23 1 0 -3.497133 2.071335 3.860456 24 1 0 3.425571 0.246891 -2.606593 25 1 0 3.825099 0.554093 -0.925473 26 6 0 2.959726 -2.383196 -2.434522 27 6 0 3.882455 -1.556018 -1.532403 28 1 0 1.654437 -0.575429 4.402485 29 1 0 2.914740 1.248057 0.755090 30 1 0 0.061436 -1.945138 0.677333 31 1 0 3.103965 -3.454861 -2.295905 32 1 0 3.195285 -2.156355 -3.476915 33 1 0 3.839826 -1.934475 -0.505588 34 1 0 1.026271 -2.658815 -1.437563 35 1 0 0.879584 -1.924912 -3.010082 36 1 0 2.992145 1.122037 3.195817 37 1 0 0.193063 -2.115178 3.127183 38 1 0 4.921063 -1.622415 -1.859806 39 8 0 -1.206719 1.724241 -2.179033 40 1 0 -1.850915 2.433423 -2.236671 41 8 0 -2.898839 -0.404960 -1.987878 42 1 0 -2.698186 -0.988571 -2.722757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.832050 0.000000 3 C 2.824364 1.393213 0.000000 4 C 2.798479 1.394678 2.397885 0.000000 5 C 4.118871 2.417143 1.388680 2.770336 0.000000 6 C 4.099151 2.416832 2.770782 1.386453 2.398363 7 C 4.627484 2.796014 2.405482 2.404851 1.386573 8 O 1.796895 2.582978 3.812681 2.818847 4.856830 9 Si 3.170341 3.718623 4.716784 3.854729 5.624159 10 H 1.402662 2.756339 3.366555 3.846958 4.704837 11 C 1.850271 3.112382 4.274362 3.514075 5.416624 12 C 1.897574 2.798870 3.086600 3.992225 4.379134 13 C 4.256052 3.987007 4.688886 3.825959 5.183902 14 C 5.421853 5.027186 5.776717 4.526394 6.065256 15 C 4.413017 3.807628 4.086919 3.879146 4.422891 16 C 6.464808 5.759226 6.281801 5.169328 6.285103 17 C 5.642202 4.728388 4.768869 4.610964 4.714526 18 C 6.559488 5.632393 5.844494 5.207804 5.677360 19 H 5.717616 5.536520 6.462528 4.942068 6.834732 20 H 3.871618 3.376513 3.460099 3.833034 3.988039 21 H 7.395099 6.681749 7.248523 5.955361 7.175544 22 H 6.076529 5.036255 4.768366 5.070632 4.548778 23 H 7.541297 6.485422 6.563776 6.013963 6.207047 24 H 2.434528 3.729752 4.029247 4.931593 5.362150 25 H 2.556545 2.889153 2.653755 4.197497 3.860693 26 C 2.791440 3.870335 4.729090 4.420231 5.838894 27 C 2.732561 3.364667 3.802505 4.195157 4.869876 28 H 5.709883 3.878498 3.387203 3.386454 2.145474 29 H 2.971123 2.153833 1.081212 3.385447 2.132059 30 H 2.909486 2.145200 3.378970 1.081595 3.851346 31 H 3.675613 4.481797 5.374947 4.762852 6.330662 32 H 3.336196 4.704046 5.500332 5.377538 6.699398 33 H 2.984959 2.996276 3.368388 3.614421 4.208152 34 H 2.376124 3.060320 4.350151 3.005410 5.293574 35 H 2.411916 3.920566 5.117199 4.284022 6.305202 36 H 4.965899 3.393515 2.141564 3.852692 1.082486 37 H 4.937392 3.393551 3.853147 2.139815 3.381565 38 H 3.744143 4.353819 4.581991 5.212963 5.572996 39 O 3.472164 4.368984 5.076624 4.946469 6.141073 40 H 4.406127 5.175310 5.776907 5.706362 6.754661 41 O 4.407645 5.075847 6.213732 4.929104 7.062903 42 H 4.439309 5.354057 6.577638 5.238496 7.515374 6 7 8 9 10 6 C 0.000000 7 C 1.388034 0.000000 8 O 4.128279 4.991047 0.000000 9 Si 4.936461 5.727379 1.604326 0.000000 10 H 5.062907 5.417532 2.198720 2.934281 0.000000 11 C 4.830690 5.646503 2.492368 4.029086 2.927498 12 C 5.050097 5.212124 3.685110 4.992005 2.398996 13 C 4.439297 5.085188 2.924850 1.859508 4.119013 14 C 4.911155 5.683376 3.920771 2.857455 5.433940 15 C 4.254313 4.514689 3.588653 2.828598 4.156483 16 C 5.197958 5.781906 5.128833 4.154330 6.491490 17 C 4.580262 4.634375 4.878333 4.134443 5.463205 18 C 5.045823 5.294270 5.525415 4.661745 6.504680 19 H 5.438809 6.384624 4.038592 2.980897 5.800035 20 H 4.335001 4.407526 3.447777 2.938773 3.433866 21 H 5.890130 6.536378 5.976509 5.003889 7.484882 22 H 4.889349 4.626585 5.588855 4.973642 5.840541 23 H 5.648790 5.752734 6.575402 5.744696 7.504452 24 H 6.062668 6.246891 4.061808 5.226050 2.441602 25 H 5.040593 4.907843 4.311300 5.475291 2.824883 26 C 5.577847 6.200165 3.944011 5.483900 3.788004 27 C 5.167393 5.459208 4.340246 5.854732 3.673725 28 H 2.147070 1.082484 6.014479 6.660028 6.478584 29 H 3.851767 3.376555 4.225355 5.067912 3.167472 30 H 2.140442 3.382726 2.435967 3.503460 4.007711 31 H 5.803099 6.513372 4.617082 6.182307 4.793623 32 H 6.586532 7.171154 4.458731 5.875523 4.002919 33 H 4.389655 4.650332 4.462867 6.001595 4.130820 34 H 4.248353 5.252645 2.519151 4.049512 3.612540 35 H 5.644405 6.528483 2.526861 3.818750 3.077819 36 H 3.382122 2.145857 5.813284 6.497691 5.392364 37 H 1.082390 2.146680 4.704112 5.411914 5.944357 38 H 6.086043 6.247053 5.392680 6.879949 4.513479 39 O 6.046305 6.575300 2.592681 1.649053 2.547695 40 H 6.709230 7.183341 3.477301 2.254067 3.416997 41 O 5.975977 6.968715 2.669558 1.641761 4.303251 42 H 6.384808 7.439631 2.811410 2.244542 4.415743 11 12 13 14 15 11 C 0.000000 12 C 2.624247 0.000000 13 C 5.377648 6.008086 0.000000 14 C 6.292651 7.231380 1.396482 0.000000 15 C 5.873388 5.902899 1.398290 2.396688 0.000000 16 C 7.448902 8.180807 2.424551 1.389100 2.770781 17 C 7.096153 7.029479 2.426823 2.774624 1.387441 18 C 7.802775 8.093345 2.802486 2.404948 2.402473 19 H 6.297398 7.595032 2.145630 1.083531 3.380414 20 H 5.529366 5.150762 2.153569 3.384963 1.085729 21 H 8.237525 9.145391 3.403023 2.146465 3.853813 22 H 7.660636 7.239899 3.405331 3.857509 2.145689 23 H 8.800900 9.004763 3.885463 3.387143 3.384522 24 H 2.966706 1.097075 6.449578 7.716587 6.402874 25 H 3.629365 1.088264 6.231448 7.497164 5.877722 26 C 1.526657 2.418530 6.782978 7.746877 7.120395 27 C 2.473367 1.518273 6.890471 7.970038 6.923516 28 H 6.683663 6.232568 5.824606 6.263670 5.183657 29 H 4.546960 2.756721 5.200940 6.414443 4.502768 30 H 3.164839 4.357556 3.705729 4.235295 4.140621 31 H 2.173049 3.390085 7.417491 8.254320 7.827958 32 H 2.156444 2.760995 7.347555 8.361307 7.712634 33 H 2.833216 2.153472 6.793106 7.783968 6.768994 34 H 1.091044 3.405552 5.184645 5.911706 5.778911 35 H 1.088503 3.338197 5.416774 6.285865 6.089281 36 H 6.336152 4.959984 5.973140 6.868501 5.034666 37 H 5.425037 5.990740 4.787891 4.960422 4.771729 38 H 3.430389 2.193930 7.937179 9.043705 7.909440 39 O 4.596939 4.934199 2.862868 4.025906 3.310515 40 H 5.551618 5.815691 3.030702 4.055955 3.414620 41 O 4.691999 6.237658 2.772521 3.055820 4.070708 42 H 4.372345 6.182457 3.654399 3.961148 4.912676 16 17 18 19 20 16 C 0.000000 17 C 2.403562 0.000000 18 C 1.387880 1.389101 0.000000 19 H 2.143856 3.858140 3.384943 0.000000 20 H 3.856449 2.137786 3.381295 4.283485 0.000000 21 H 1.083034 3.385515 2.145211 2.467944 4.939482 22 H 3.385813 1.082890 2.147185 4.941028 2.458745 23 H 2.146265 2.146532 1.082979 4.279456 4.274061 24 H 8.746405 7.608080 8.699699 8.028941 5.599975 25 H 8.310105 6.879291 8.039363 7.996411 5.025457 26 C 8.847149 8.301264 9.096232 7.798739 6.648661 27 C 8.925538 8.000990 8.940472 8.222602 6.306720 28 H 6.143746 5.034718 5.550922 6.992107 5.171217 29 H 6.958065 5.242208 6.449300 7.122336 3.665298 30 H 5.047493 4.967460 5.372151 4.420687 4.257073 31 H 9.329962 8.952568 9.647726 8.229873 7.449712 32 H 9.529007 8.962311 9.799464 8.374391 7.179249 33 H 8.627595 7.720433 8.600131 8.078152 6.233863 34 H 7.015694 6.902783 7.455759 5.852053 5.611817 35 H 7.549147 7.384734 8.032362 6.156437 5.796666 36 H 6.964858 5.159340 6.183816 7.710072 4.517049 37 H 5.125413 4.942288 5.117830 5.376545 5.058312 38 H 9.986386 8.967830 9.953185 9.306882 7.229945 39 O 5.174267 4.637902 5.425125 4.282905 3.004307 40 H 5.099906 4.605207 5.328543 4.334424 3.208395 41 O 4.434160 5.187885 5.334755 2.583588 4.433270 42 H 5.339323 6.080442 6.257853 3.404269 5.170971 21 22 23 24 25 21 H 0.000000 22 H 4.281111 0.000000 23 H 2.472324 2.473727 0.000000 24 H 9.723398 7.833080 9.647546 0.000000 25 H 9.312577 6.927109 8.878187 1.755039 0.000000 26 C 9.654938 8.746648 10.057864 2.676562 3.413762 27 C 9.810341 8.266108 9.833561 2.147815 2.196411 28 H 6.796746 4.907586 5.817029 7.276009 5.862996 29 H 7.974763 5.127132 7.171694 3.544601 2.033379 30 H 5.736831 5.608466 6.239210 5.187154 4.793778 31 H 10.064373 9.431608 10.583672 3.728663 4.297655 32 H 10.354075 9.407587 10.793462 2.566337 3.775322 33 H 9.476339 7.958841 9.430791 3.056826 2.523785 34 H 7.718437 7.532602 8.420481 3.945428 4.291673 35 H 8.302557 8.033037 9.073584 3.370695 4.378028 36 H 7.858633 4.768907 6.591938 5.884021 4.242806 37 H 5.641631 5.339708 5.628688 6.993188 6.061412 38 H 10.882653 9.165194 10.827336 2.507687 2.609848 39 O 6.091973 5.266492 6.468531 4.880930 5.315999 40 H 5.981112 5.217893 6.325828 5.723554 6.121132 41 O 5.002575 6.159246 6.379107 6.387948 6.874578 42 H 5.862663 7.030997 7.303426 6.248221 6.939978 26 27 28 29 30 26 C 0.000000 27 C 1.532799 0.000000 28 H 7.191416 6.414710 0.000000 29 H 4.833389 3.745922 4.268132 0.000000 30 H 4.275000 4.431087 4.276741 4.282977 0.000000 31 H 1.090176 2.189655 7.433753 5.609084 4.514021 32 H 1.092487 2.147961 8.182817 5.438621 5.208013 33 H 2.167190 1.095169 5.541851 3.545928 3.959249 34 H 2.192747 3.063159 6.232275 4.861861 2.431671 35 H 2.206419 3.367025 7.574144 5.327863 3.777142 36 H 6.632378 5.506423 2.475258 2.445204 4.933497 37 H 6.217622 5.969590 2.476456 4.934137 2.459270 38 H 2.180810 1.091013 7.140260 4.370655 5.491557 39 O 5.856243 6.089164 7.535985 5.081561 4.819895 40 H 6.810377 7.020196 8.088206 5.750409 5.596454 41 O 6.199652 6.893354 7.848447 6.637322 4.270682 42 H 5.834383 6.711466 8.359730 6.971576 4.482314 31 32 33 34 35 31 H 0.000000 32 H 1.757624 0.000000 33 H 2.461362 3.048516 0.000000 34 H 2.384796 3.019279 3.051121 0.000000 35 H 2.792609 2.373599 3.877579 1.741536 0.000000 36 H 7.149791 7.437371 4.874549 6.295055 7.229108 37 H 6.299046 7.254595 5.150588 4.671904 6.178474 38 H 2.617229 2.424550 1.760784 4.052385 4.212861 39 O 6.739344 6.010088 6.454009 4.974656 4.284813 40 H 7.695858 6.933137 7.379682 5.903190 5.200853 41 O 6.740210 6.513291 7.067263 4.559516 4.199003 42 H 6.318998 6.055202 6.968226 4.279370 3.709410 36 37 38 39 40 36 H 0.000000 37 H 4.280086 0.000000 38 H 6.067295 6.889620 0.000000 39 O 6.847053 6.697497 6.989401 0.000000 40 H 7.395059 7.323835 7.902628 0.959817 0.000000 41 O 7.994130 6.216797 7.915141 2.726410 3.035862 42 H 8.477267 6.621961 7.694114 3.143161 3.558678 41 42 41 O 0.000000 42 H 0.959640 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3864286 0.2184184 0.1630706 Leave Link 202 at Tue Mar 6 12:44:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.5187240909 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033086588 Hartrees. Nuclear repulsion after empirical dispersion term = 2062.5154154321 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 203 GePol: Fraction of low-weight points (<1% of avg) = 5.86% GePol: Cavity surface area = 390.337 Ang**2 GePol: Cavity volume = 491.528 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152038928 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2062.5002115393 Hartrees. Leave Link 301 at Tue Mar 6 12:44:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45031 LenP2D= 97470. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.78D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 12:44:15 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 12:44:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000002 0.000035 Rot= 1.000000 0.000006 0.000010 -0.000011 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46671224725 Leave Link 401 at Tue Mar 6 12:44:24 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 1882 1326. Iteration 1 A^-1*A deviation from unit magnitude is 1.21D-14 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 9.44D-14 for 1790 1166. E= -1479.00805051621 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00805051621 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=5.23D-04 OVMax= 1.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00808435317 Delta-E= -0.000033836955 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00808435317 IErMin= 2 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-07 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=9.36D-05 DE=-3.38D-05 OVMax= 3.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 1.10D+00 E= -1479.00808645841 Delta-E= -0.000002105239 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00808645841 IErMin= 3 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 7.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.220D+00 0.817D+00 Coeff: -0.369D-01 0.220D+00 0.817D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=5.54D-05 DE=-2.11D-06 OVMax= 1.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.29D-07 CP: 1.00D+00 1.13D+00 8.89D-01 E= -1479.00808656092 Delta-E= -0.000000102516 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00808656092 IErMin= 4 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.113D+00 0.489D+00 0.622D+00 Coeff: 0.226D-02-0.113D+00 0.489D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=3.10D-05 DE=-1.03D-07 OVMax= 6.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-07 CP: 1.00D+00 1.13D+00 1.08D+00 6.72D-01 E= -1479.00808664165 Delta-E= -0.000000080726 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00808664165 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 8.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.543D-01 0.112D+00 0.204D+00 0.736D+00 Coeff: 0.312D-02-0.543D-01 0.112D+00 0.204D+00 0.736D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=4.17D-06 DE=-8.07D-08 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.31D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.10D-01 8.60D-01 E= -1479.00808664341 Delta-E= -0.000000001756 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00808664341 IErMin= 6 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.126D-01 0.214D-02 0.289D-01 0.308D+00 0.673D+00 Coeff: 0.111D-02-0.126D-01 0.214D-02 0.289D-01 0.308D+00 0.673D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.40D-06 DE=-1.76D-09 OVMax= 4.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.11D-01 9.06D-01 CP: 8.89D-01 E= -1479.00808664366 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00808664366 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-04 0.345D-02-0.154D-01-0.186D-01 0.972D-02 0.236D+00 Coeff-Com: 0.785D+00 Coeff: -0.425D-04 0.345D-02-0.154D-01-0.186D-01 0.972D-02 0.236D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=6.80D-07 DE=-2.55D-10 OVMax= 1.87D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00808664 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0036 KE= 1.473737492610D+03 PE=-7.604601575207D+03 EE= 2.589355784414D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Tue Mar 6 12:58:58 2018, MaxMem= 3087007744 cpu: 10439.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 12:58:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.48224945D+02 Leave Link 801 at Tue Mar 6 12:58:59 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 12:58:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 12:58:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 12:59:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 12:59:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45031 LenP2D= 97470. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 12:59:22 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 12:59:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 13:04:13 2018, MaxMem= 3087007744 cpu: 3489.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07628141D-01-1.76515145D-01 1.64827779D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011720 -0.000121883 -0.000117805 2 6 -0.000078829 0.000029051 -0.000041120 3 6 -0.000317978 0.000234790 -0.000057645 4 6 0.000068341 -0.000101477 -0.000052144 5 6 -0.000389756 0.000333093 -0.000045272 6 6 0.000014225 -0.000008846 -0.000036445 7 6 -0.000229533 0.000199749 -0.000048516 8 8 -0.000000754 -0.000054378 -0.000120689 9 14 0.000073925 0.000012234 0.000002107 10 1 0.000003604 -0.000005547 -0.000007759 11 6 0.000018103 -0.000039185 -0.000053679 12 6 0.000032608 -0.000073256 0.000086772 13 6 0.000092722 -0.000047726 0.000043311 14 6 0.000046009 0.000027249 0.000009551 15 6 0.000171481 -0.000154116 0.000092690 16 6 0.000075363 0.000006297 0.000030220 17 6 0.000198143 -0.000173808 0.000110795 18 6 0.000148403 -0.000096403 0.000074536 19 1 0.000000466 0.000010924 -0.000001102 20 1 0.000015008 -0.000017545 0.000009604 21 1 0.000004391 0.000006251 0.000000178 22 1 0.000020103 -0.000023214 0.000011137 23 1 0.000014115 -0.000009547 0.000007114 24 1 0.000011509 -0.000002337 0.000012585 25 1 -0.000002060 -0.000013512 0.000014402 26 6 0.000023219 -0.000031933 -0.000032296 27 6 -0.000011073 -0.000096143 0.000058174 28 1 -0.000024349 0.000022164 -0.000004666 29 1 -0.000039012 0.000025316 -0.000006526 30 1 0.000025647 -0.000017159 -0.000000388 31 1 0.000000782 -0.000002586 -0.000008199 32 1 0.000004970 0.000002711 0.000000560 33 1 -0.000007495 -0.000010867 0.000001958 34 1 0.000000932 -0.000003925 -0.000005670 35 1 0.000002359 -0.000002691 -0.000004995 36 1 -0.000054788 0.000035594 -0.000008519 37 1 0.000014528 -0.000006473 -0.000003444 38 1 -0.000000196 -0.000009113 0.000010351 39 8 0.000072652 0.000052003 0.000078853 40 1 0.000012192 0.000002836 0.000013595 41 8 -0.000017359 0.000113236 -0.000009402 42 1 -0.000004335 0.000010171 -0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389756 RMS 0.000083407 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 13:04:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt312 Step number 1 out of a maximum of 300 Point Number: 312 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453823 -0.325620 -1.298402 2 6 1.506939 -0.366720 0.532416 3 6 2.320799 0.498870 1.260036 4 6 0.731466 -1.296302 1.224981 5 6 2.365028 0.431660 2.646383 6 6 0.794852 -1.380846 2.607401 7 6 1.612399 -0.516552 3.322421 8 8 -0.329839 -0.542047 -1.275146 9 14 -1.634410 0.391174 -1.307605 10 1 1.193330 0.922172 -1.883740 11 6 1.519816 -1.976512 -2.131288 12 6 3.320619 -0.146616 -1.587912 13 6 -2.261079 0.924967 0.359765 14 6 -3.444362 0.420454 0.903338 15 6 -1.533073 1.851249 1.112907 16 6 -3.888209 0.828845 2.154662 17 6 -1.970325 2.262403 2.363810 18 6 -3.151784 1.750789 2.885352 19 1 -4.025584 -0.295529 0.334490 20 1 -0.608240 2.258752 0.716132 21 1 -4.809988 0.429427 2.559326 22 1 -1.391971 2.980125 2.932168 23 1 -3.497133 2.071335 3.860456 24 1 3.425571 0.246891 -2.606593 25 1 3.825099 0.554093 -0.925473 26 6 2.959726 -2.383196 -2.434522 27 6 3.882455 -1.556018 -1.532403 28 1 1.654437 -0.575429 4.402485 29 1 2.914740 1.248057 0.755090 30 1 0.061436 -1.945138 0.677333 31 1 3.103965 -3.454861 -2.295905 32 1 3.195285 -2.156355 -3.476915 33 1 3.839826 -1.934475 -0.505588 34 1 1.026271 -2.658815 -1.437563 35 1 0.879584 -1.924912 -3.010082 36 1 2.992145 1.122037 3.195817 37 1 0.193063 -2.115178 3.127183 38 1 4.921063 -1.622415 -1.859806 39 8 -1.206719 1.724241 -2.179033 40 1 -1.850915 2.433423 -2.236671 41 8 -2.898839 -0.404960 -1.987878 42 1 -2.698186 -0.988571 -2.722757 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.61987 # OF POINTS ALONG THE PATH = 312 # OF STEPS = 1 Calculating another point on the path. Point Number313 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 13:04:14 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453891 -0.326437 -1.299191 2 6 0 1.505484 -0.366307 0.531581 3 6 0 2.315433 0.502983 1.259099 4 6 0 0.732616 -1.298024 1.224115 5 6 0 2.358337 0.437375 2.645565 6 6 0 0.794945 -1.381074 2.606675 7 6 0 1.608511 -0.513019 3.321690 8 8 0 -0.329836 -0.542776 -1.276712 9 14 0 -1.633869 0.391263 -1.307586 10 1 0 1.194031 0.921072 -1.885355 11 6 0 1.520137 -1.977190 -2.132208 12 6 0 3.321160 -0.147888 -1.586416 13 6 0 -2.259489 0.924129 0.360483 14 6 0 -3.443574 0.420933 0.903518 15 6 0 -1.530113 1.848625 1.114511 16 6 0 -3.886927 0.828925 2.155150 17 6 0 -1.966882 2.259390 2.365709 18 6 0 -3.149192 1.749144 2.886681 19 1 0 -4.025821 -0.293677 0.333997 20 1 0 -0.604580 2.255005 0.718199 21 1 0 -4.809348 0.430551 2.559378 22 1 0 -1.387483 2.975729 2.934747 23 1 0 -3.494171 2.069404 3.862010 24 1 0 3.427954 0.246609 -2.604510 25 1 0 3.824930 0.551748 -0.922276 26 6 0 2.960129 -2.383739 -2.435054 27 6 0 3.882269 -1.557632 -1.531393 28 1 0 1.649607 -0.570682 4.401855 29 1 0 2.907193 1.253714 0.753799 30 1 0 0.065381 -1.949706 0.676396 31 1 0 3.104147 -3.455576 -2.297532 32 1 0 3.196366 -2.155755 -3.477049 33 1 0 3.838347 -1.936846 -0.504907 34 1 0 1.026470 -2.659651 -1.438719 35 1 0 0.880078 -1.925486 -3.011118 36 1 0 2.982247 1.130616 3.195044 37 1 0 0.195380 -2.117137 3.126577 38 1 0 4.921210 -1.624234 -1.857697 39 8 0 -1.205733 1.724861 -2.178014 40 1 0 -1.849155 2.434877 -2.233979 41 8 0 -2.899084 -0.403500 -1.987990 42 1 0 -2.699055 -0.986652 -2.723402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831933 0.000000 3 C 2.824012 1.393185 0.000000 4 C 2.798445 1.394642 2.397949 0.000000 5 C 4.118559 2.417063 1.388680 2.770397 0.000000 6 C 4.099056 2.416740 2.770833 1.386454 2.398429 7 C 4.627231 2.795862 2.405469 2.404838 1.386591 8 O 1.796939 2.582530 3.810695 2.820166 4.855020 9 Si 3.170082 3.716447 4.711405 3.855314 5.618473 10 H 1.402638 2.756071 3.364511 3.847869 4.703063 11 C 1.850214 3.113026 4.276063 3.513739 5.418470 12 C 1.897649 2.798267 3.087406 3.990296 4.379409 13 C 4.255305 3.983656 4.681323 3.825770 5.175214 14 C 5.421775 5.025062 5.770557 4.527488 6.057818 15 C 4.411477 3.802707 4.076749 3.877287 4.410872 16 C 6.464648 5.756966 6.275222 5.170195 6.276714 17 C 5.640894 4.723943 4.758968 4.609308 4.701657 18 C 6.558806 5.629177 5.836443 5.207474 5.666723 19 H 5.718008 5.535308 6.457707 4.944061 6.829000 20 H 3.869238 3.370233 3.447989 3.829890 3.974594 21 H 7.395251 6.680123 7.242822 5.956866 7.168206 22 H 6.074861 5.031269 4.757505 5.068140 4.534097 23 H 7.540647 6.482360 6.555937 6.013633 6.196378 24 H 2.434987 3.729159 4.028760 4.930427 5.361321 25 H 2.556384 2.887275 2.653179 4.194170 3.859206 26 C 2.791313 3.871298 4.732395 4.419288 5.842390 27 C 2.732541 3.365148 3.806304 4.192915 4.873335 28 H 5.709631 3.878345 3.387181 3.386433 2.145468 29 H 2.970477 2.153750 1.081252 3.385462 2.132236 30 H 2.909624 2.145232 3.379048 1.081614 3.851419 31 H 3.675806 4.483658 5.379767 4.762477 6.336048 32 H 3.335519 4.704287 5.502366 5.376496 6.701717 33 H 2.984952 2.997191 3.373982 3.611535 4.213411 34 H 2.376141 3.061203 4.352229 3.005173 5.295924 35 H 2.411828 3.920828 5.117858 4.284000 6.306063 36 H 4.965584 3.393470 2.141599 3.852751 1.082485 37 H 4.937397 3.393492 3.853197 2.139844 3.381610 38 H 3.744130 4.354104 4.585798 5.210404 5.576551 39 O 3.471851 4.366415 5.070044 4.946666 6.134095 40 H 4.405541 5.171900 5.768674 5.706006 6.745587 41 O 4.407808 5.074430 6.209387 4.930216 7.058142 42 H 4.439732 5.353306 6.574528 5.239867 7.512049 6 7 8 9 10 6 C 0.000000 7 C 1.388039 0.000000 8 O 4.128991 4.990328 0.000000 9 Si 4.935763 5.723718 1.604332 0.000000 10 H 5.063347 5.416801 2.198970 2.934541 0.000000 11 C 4.830970 5.647708 2.492352 4.029556 2.926979 12 C 5.048220 5.211141 3.685326 4.992067 2.399316 13 C 4.437218 5.078933 2.925026 1.859517 4.119539 14 C 4.910500 5.678325 3.921415 2.857428 5.434642 15 C 4.250106 4.505548 3.588511 2.828644 4.156984 16 C 5.196912 5.775939 5.129536 4.154319 6.492327 17 C 4.575886 4.624240 4.878451 4.134477 5.463883 18 C 5.043102 5.286053 5.525894 4.661751 6.505507 19 H 5.439419 6.381231 4.039398 2.980834 5.800689 20 H 4.329674 4.397488 3.447134 2.938839 3.434075 21 H 5.890019 6.531490 5.977372 5.003861 7.485775 22 H 4.883887 4.614875 5.588817 4.973687 5.841166 23 H 5.646076 5.744408 6.575938 5.744702 7.505339 24 H 6.061233 6.245579 4.062901 5.227330 2.441822 25 H 5.036875 4.904844 4.311112 5.474733 2.825872 26 C 5.577848 6.202141 3.943954 5.484216 3.787221 27 C 5.165883 5.460183 4.340118 5.854575 3.673674 28 H 2.147057 1.082484 6.013742 6.656145 6.477800 29 H 3.851863 3.376683 4.222406 5.061065 3.163971 30 H 2.140464 3.382735 2.439320 3.507673 4.009712 31 H 5.804069 6.516995 4.617220 6.182795 4.793066 32 H 6.586247 7.172357 4.458395 5.875801 4.001212 33 H 4.387838 4.652128 4.462384 6.000794 4.131070 34 H 4.248950 5.254359 2.519320 4.050021 3.612359 35 H 5.644753 6.529176 2.526647 3.819591 3.077142 36 H 3.382167 2.145863 5.810915 6.490674 5.389998 37 H 1.082389 2.146672 4.705680 5.412950 5.945375 38 H 6.084062 6.247786 5.392642 6.879964 4.513448 39 O 6.045063 6.570755 2.592627 1.649069 2.547664 40 H 6.707062 7.177117 3.477227 2.254088 3.416742 41 O 5.975989 6.965853 2.669522 1.641757 4.303326 42 H 6.385400 7.437916 2.811252 2.244506 4.415637 11 12 13 14 15 11 C 0.000000 12 C 2.624484 0.000000 13 C 5.377429 6.006936 0.000000 14 C 6.293255 7.230833 1.396478 0.000000 15 C 5.872144 5.900502 1.398299 2.396697 0.000000 16 C 7.449300 8.179853 2.424551 1.389101 2.770792 17 C 7.095011 7.026925 2.426823 2.774625 1.387441 18 C 7.802400 8.091525 2.802480 2.404940 2.402478 19 H 6.298733 7.595220 2.145619 1.083528 3.380417 20 H 5.527270 5.147483 2.153582 3.384974 1.085734 21 H 8.238360 9.144799 3.403019 2.146463 3.853824 22 H 7.658962 7.236658 3.405333 3.857510 2.145685 23 H 8.800503 9.002803 3.885458 3.387136 3.384526 24 H 2.967846 1.097064 6.449591 7.717159 6.401563 25 H 3.629260 1.088281 6.229310 7.495451 5.874256 26 C 1.526621 2.418586 6.782435 7.747235 7.118609 27 C 2.473191 1.518305 6.889087 7.969409 6.920785 28 H 6.684984 6.231551 5.817919 6.257967 5.174002 29 H 4.548813 2.759069 5.192103 6.406885 4.491517 30 H 3.163121 4.355108 3.709953 4.240787 4.143051 31 H 2.173027 3.390219 7.417241 8.255101 7.826427 32 H 2.156438 2.760724 7.347019 8.361668 7.710842 33 H 2.832637 2.153489 6.791001 7.782619 6.765551 34 H 1.091049 3.405344 5.184413 5.912475 5.777513 35 H 1.088500 3.338940 5.417092 6.286813 6.088822 36 H 6.338441 4.961027 5.962648 6.859002 5.020513 37 H 5.424886 5.988384 4.788211 4.962437 4.770012 38 H 3.430340 2.193935 7.935800 9.043043 7.906601 39 O 4.597569 4.934565 2.862785 4.025419 3.310780 40 H 5.552371 5.815683 3.030176 4.054877 3.414361 41 O 4.693273 6.238432 2.772545 3.055647 4.070831 42 H 4.374044 6.183790 3.654402 3.961080 4.912718 16 17 18 19 20 16 C 0.000000 17 C 2.403568 0.000000 18 C 1.387873 1.389107 0.000000 19 H 2.143858 3.858139 3.384936 0.000000 20 H 3.856466 2.137797 3.381310 4.283489 0.000000 21 H 1.083034 3.385524 2.145212 2.467942 4.939498 22 H 3.385817 1.082889 2.147194 4.941027 2.458753 23 H 2.146256 2.146537 1.082979 4.279448 4.274077 24 H 8.746482 7.606486 8.698830 8.030286 5.597802 25 H 8.307835 6.875463 8.036187 7.995452 5.021236 26 C 8.847223 8.299482 9.095349 7.799967 6.645908 27 C 8.924498 7.998101 8.938433 8.222842 6.303069 28 H 6.136758 5.023365 5.541283 6.988181 5.160929 29 H 6.950130 5.231276 6.440065 7.115992 3.651904 30 H 5.052549 4.969946 5.375903 4.426917 4.257956 31 H 9.330512 8.951089 9.647250 8.231585 7.447149 32 H 9.529062 8.960494 9.798541 8.375642 7.176496 33 H 8.625849 7.716834 8.597389 8.077679 6.229543 34 H 7.016234 6.901507 7.455381 5.853716 5.609497 35 H 7.549930 7.384351 8.032556 6.157957 5.795561 36 H 6.953988 5.143521 6.170268 7.702416 4.501593 37 H 5.127201 4.940475 5.117797 5.379782 5.055280 38 H 9.985200 8.964682 9.950889 9.307162 7.226209 39 O 5.173762 4.637940 5.424828 4.282241 3.005077 40 H 5.098632 4.604539 5.327427 4.333288 3.208843 41 O 4.433996 5.187936 5.334683 2.583258 4.433492 42 H 5.339254 6.080454 6.257814 3.404146 5.171052 21 22 23 24 25 21 H 0.000000 22 H 4.281121 0.000000 23 H 2.472323 2.473737 0.000000 24 H 9.723822 7.830703 9.646465 0.000000 25 H 9.310605 6.922541 8.874791 1.755167 0.000000 26 C 9.655534 8.744163 10.056912 2.676995 3.413716 27 C 9.809764 8.262448 9.831380 2.147852 2.196313 28 H 6.790824 4.894216 5.806887 7.274588 5.859885 29 H 7.967605 5.115283 7.162667 3.544530 2.035737 30 H 5.742319 5.609891 6.242739 5.186043 4.790328 31 H 10.065533 9.429378 10.583155 3.728976 4.297616 32 H 10.354655 9.405048 10.792453 2.566380 3.775252 33 H 9.475075 7.954491 9.427928 3.056833 2.523385 34 H 7.719514 7.530729 8.420088 3.946205 4.290824 35 H 8.303668 8.032251 9.073758 3.372684 4.378596 36 H 7.848765 4.750446 6.578006 5.883447 4.242349 37 H 5.644443 5.336623 5.628568 6.991580 6.057210 38 H 10.881933 9.161157 10.824817 2.507508 2.609930 39 O 6.091318 5.266691 6.468195 4.882436 5.316074 40 H 5.979660 5.217412 6.324613 5.724831 6.120620 41 O 5.002330 6.159340 6.379019 6.390160 6.874635 42 H 5.862556 7.031027 7.303378 6.251024 6.940685 26 27 28 29 30 26 C 0.000000 27 C 1.532775 0.000000 28 H 7.193606 6.415783 0.000000 29 H 4.837628 3.751871 4.268285 0.000000 30 H 4.271893 4.426815 4.276742 4.282966 0.000000 31 H 1.090179 2.189666 7.437747 5.614876 4.510653 32 H 1.092492 2.147974 8.184256 5.441339 5.205442 33 H 2.167129 1.095173 5.543763 3.554021 3.953596 34 H 2.192680 3.062453 6.234131 4.864019 2.429285 35 H 2.206459 3.367203 7.574949 5.328332 3.776517 36 H 6.636955 5.511435 2.475224 2.445498 4.933566 37 H 6.216643 5.966814 2.476415 4.934232 2.459333 38 H 2.180832 1.091013 7.141103 4.377072 5.486952 39 O 5.856711 6.089387 7.531080 5.072837 4.823467 40 H 6.810926 7.020183 8.081399 5.739757 5.600027 41 O 6.200934 6.894001 7.845295 6.631487 4.275250 42 H 5.836211 6.712729 8.357822 6.967079 4.486447 31 32 33 34 35 31 H 0.000000 32 H 1.757641 0.000000 33 H 2.461523 3.048555 0.000000 34 H 2.384911 3.019462 3.049771 0.000000 35 H 2.792287 2.373880 3.877188 1.741513 0.000000 36 H 7.156564 7.440625 4.881789 6.297852 7.230168 37 H 6.298675 7.253639 5.146979 4.671933 6.178742 38 H 2.617057 2.424851 1.760784 4.051744 4.213299 39 O 6.739902 6.010420 6.453691 4.975262 4.285989 40 H 7.696537 6.933716 7.378980 5.903887 5.202444 41 O 6.741644 6.514768 7.067083 4.560909 4.200630 42 H 6.320926 6.057291 6.968660 4.281224 3.711386 36 37 38 39 40 36 H 0.000000 37 H 4.280095 0.000000 38 H 6.072805 6.886176 0.000000 39 O 6.838279 6.697967 6.989884 0.000000 40 H 7.383619 7.323696 7.902900 0.959817 0.000000 41 O 7.987954 6.218606 7.916070 2.726438 3.036321 42 H 8.472781 6.624048 7.695739 3.143208 3.559315 41 42 41 O 0.000000 42 H 0.959640 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3866049 0.2185238 0.1631560 Leave Link 202 at Tue Mar 6 13:04:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2062.7783181892 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033091934 Hartrees. Nuclear repulsion after empirical dispersion term = 2062.7750089959 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3463 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-09 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 204 GePol: Fraction of low-weight points (<1% of avg) = 5.89% GePol: Cavity surface area = 390.222 Ang**2 GePol: Cavity volume = 491.512 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0152006506 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2062.7598083453 Hartrees. Leave Link 301 at Tue Mar 6 13:04:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45038 LenP2D= 97493. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.77D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 13:04:18 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 13:04:18 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000001 0.000036 Rot= 1.000000 0.000003 0.000011 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46672410526 Leave Link 401 at Tue Mar 6 13:04:27 2018, MaxMem= 3087007744 cpu: 102.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 3444 3059. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-13 for 2663 2531. E= -1479.00808282442 DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00808282442 IErMin= 1 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=5.48D-04 OVMax= 1.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00811623320 Delta-E= -0.000033408774 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00811623320 IErMin= 2 ErrMin= 5.43D-05 ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-07 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=9.23D-05 DE=-3.34D-05 OVMax= 3.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.00D+00 1.10D+00 E= -1479.00811830969 Delta-E= -0.000002076487 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00811830969 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 7.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01 0.220D+00 0.816D+00 Coeff: -0.369D-01 0.220D+00 0.816D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.18D-07 MaxDP=5.58D-05 DE=-2.08D-06 OVMax= 1.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.22D-07 CP: 1.00D+00 1.13D+00 8.89D-01 E= -1479.00811841057 Delta-E= -0.000000100879 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00811841057 IErMin= 4 ErrMin= 8.95D-06 ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.113D+00 0.489D+00 0.622D+00 Coeff: 0.227D-02-0.113D+00 0.489D+00 0.622D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=3.09D-05 DE=-1.01D-07 OVMax= 6.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.13D+00 1.08D+00 6.71D-01 E= -1479.00811848999 Delta-E= -0.000000079423 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00811848999 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.542D-01 0.111D+00 0.203D+00 0.737D+00 Coeff: 0.312D-02-0.542D-01 0.111D+00 0.203D+00 0.737D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.45D-08 MaxDP=4.24D-06 DE=-7.94D-08 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.10D-01 8.61D-01 E= -1479.00811849174 Delta-E= -0.000000001751 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00811849174 IErMin= 6 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.126D-01 0.210D-02 0.289D-01 0.308D+00 0.672D+00 Coeff: 0.111D-02-0.126D-01 0.210D-02 0.289D-01 0.308D+00 0.672D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.41D-06 DE=-1.75D-09 OVMax= 3.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.11D-01 9.08D-01 CP: 8.87D-01 E= -1479.00811849209 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00811849209 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-04 0.348D-02-0.155D-01-0.187D-01 0.938D-02 0.237D+00 Coeff-Com: 0.785D+00 Coeff: -0.444D-04 0.348D-02-0.155D-01-0.187D-01 0.938D-02 0.237D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=6.88D-07 DE=-3.49D-10 OVMax= 1.85D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00811849 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473737537805D+03 PE=-7.605121131339D+03 EE= 2.589615666698D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Tue Mar 6 13:18:59 2018, MaxMem= 3087007744 cpu: 10397.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 13:18:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.47264241D+02 Leave Link 801 at Tue Mar 6 13:18:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 13:18:59 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 13:18:59 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 13:19:00 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 13:19:00 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45038 LenP2D= 97493. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 13:19:22 2018, MaxMem= 3087007744 cpu: 267.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 13:19:22 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 13:24:13 2018, MaxMem= 3087007744 cpu: 3488.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07723137D-01-1.76556160D-01 1.65230869D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000010016 -0.000121178 -0.000119037 2 6 -0.000079436 0.000028216 -0.000041889 3 6 -0.000315013 0.000229624 -0.000058392 4 6 0.000064647 -0.000098606 -0.000052167 5 6 -0.000389020 0.000328466 -0.000047287 6 6 0.000009312 -0.000006103 -0.000037026 7 6 -0.000231517 0.000199061 -0.000048625 8 8 -0.000001759 -0.000055515 -0.000122485 9 14 0.000073788 0.000012250 0.000001971 10 1 0.000003462 -0.000005641 -0.000007716 11 6 0.000019244 -0.000039103 -0.000053722 12 6 0.000031405 -0.000070988 0.000085646 13 6 0.000093601 -0.000047351 0.000043600 14 6 0.000046405 0.000028666 0.000009643 15 6 0.000172500 -0.000154427 0.000093023 16 6 0.000076408 0.000007082 0.000030650 17 6 0.000201039 -0.000176273 0.000112347 18 6 0.000151008 -0.000098075 0.000076122 19 1 0.000000416 0.000011161 -0.000001108 20 1 0.000014839 -0.000017107 0.000009839 21 1 0.000004379 0.000006398 0.000000211 22 1 0.000020433 -0.000023581 0.000011312 23 1 0.000014386 -0.000009773 0.000007317 24 1 0.000011288 -0.000002253 0.000012403 25 1 -0.000001980 -0.000013395 0.000014076 26 6 0.000025055 -0.000030838 -0.000030802 27 6 -0.000010406 -0.000092803 0.000058715 28 1 -0.000024584 0.000022078 -0.000004616 29 1 -0.000039015 0.000024827 -0.000006216 30 1 0.000024994 -0.000016834 -0.000000414 31 1 0.000001036 -0.000002624 -0.000007916 32 1 0.000005170 0.000002703 0.000000580 33 1 -0.000007379 -0.000010621 0.000002069 34 1 0.000001006 -0.000003954 -0.000005697 35 1 0.000002548 -0.000002759 -0.000005065 36 1 -0.000054450 0.000035149 -0.000008627 37 1 0.000013646 -0.000006268 -0.000003279 38 1 -0.000000099 -0.000008785 0.000010406 39 8 0.000072863 0.000052173 0.000079102 40 1 0.000012622 0.000002634 0.000013886 41 8 -0.000018403 0.000114199 -0.000008645 42 1 -0.000004456 0.000010170 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389020 RMS 0.000083228 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 13:24:13 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt313 Step number 1 out of a maximum of 300 Point Number: 313 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453891 -0.326437 -1.299191 2 6 1.505484 -0.366307 0.531581 3 6 2.315433 0.502983 1.259099 4 6 0.732616 -1.298024 1.224115 5 6 2.358337 0.437375 2.645565 6 6 0.794945 -1.381074 2.606675 7 6 1.608511 -0.513019 3.321690 8 8 -0.329836 -0.542776 -1.276712 9 14 -1.633869 0.391263 -1.307586 10 1 1.194031 0.921072 -1.885355 11 6 1.520137 -1.977190 -2.132208 12 6 3.321160 -0.147888 -1.586416 13 6 -2.259489 0.924129 0.360483 14 6 -3.443574 0.420933 0.903518 15 6 -1.530113 1.848625 1.114511 16 6 -3.886927 0.828925 2.155150 17 6 -1.966882 2.259390 2.365709 18 6 -3.149192 1.749144 2.886681 19 1 -4.025821 -0.293677 0.333997 20 1 -0.604580 2.255005 0.718199 21 1 -4.809348 0.430551 2.559378 22 1 -1.387483 2.975729 2.934747 23 1 -3.494171 2.069404 3.862010 24 1 3.427954 0.246609 -2.604510 25 1 3.824930 0.551748 -0.922276 26 6 2.960129 -2.383739 -2.435054 27 6 3.882269 -1.557632 -1.531393 28 1 1.649607 -0.570682 4.401855 29 1 2.907193 1.253714 0.753799 30 1 0.065381 -1.949706 0.676396 31 1 3.104147 -3.455576 -2.297532 32 1 3.196366 -2.155755 -3.477049 33 1 3.838347 -1.936846 -0.504907 34 1 1.026470 -2.659651 -1.438719 35 1 0.880078 -1.925486 -3.011118 36 1 2.982247 1.130616 3.195044 37 1 0.195380 -2.117137 3.126577 38 1 4.921210 -1.624234 -1.857697 39 8 -1.205733 1.724861 -2.178014 40 1 -1.849155 2.434877 -2.233979 41 8 -2.899084 -0.403500 -1.987990 42 1 -2.699055 -0.986652 -2.723402 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.73139 # OF POINTS ALONG THE PATH = 313 # OF STEPS = 1 Calculating another point on the path. Point Number314 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 13:24:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.453949 -0.327252 -1.299991 2 6 0 1.504016 -0.365908 0.530733 3 6 0 2.310087 0.507024 1.258144 4 6 0 0.733708 -1.299705 1.223245 5 6 0 2.351640 0.443026 2.644723 6 6 0 0.794959 -1.381256 2.605944 7 6 0 1.604572 -0.509495 3.320946 8 8 0 -0.329844 -0.543520 -1.278304 9 14 0 -1.633326 0.391353 -1.307568 10 1 0 1.194708 0.919973 -1.886974 11 6 0 1.520479 -1.977868 -2.133132 12 6 0 3.321684 -0.149127 -1.584934 13 6 0 -2.257881 0.923301 0.361206 14 6 0 -3.442771 0.421433 0.903704 15 6 0 -1.527131 1.846000 1.116125 16 6 0 -3.885621 0.829013 2.155651 17 6 0 -1.963390 2.256336 2.367640 18 6 0 -3.146549 1.747462 2.888044 19 1 0 -4.026056 -0.291783 0.333502 20 1 0 -0.600933 2.251303 0.720255 21 1 0 -4.808692 0.431699 2.559436 22 1 0 -1.382931 2.971267 2.937368 23 1 0 -3.491142 2.067414 3.863611 24 1 0 3.430304 0.246339 -2.602447 25 1 0 3.824739 0.549451 -0.919116 26 6 0 2.960564 -2.384267 -2.435562 27 6 0 3.882093 -1.559200 -1.530372 28 1 0 1.644707 -0.565935 4.401212 29 1 0 2.899693 1.259269 0.752493 30 1 0 0.069249 -1.954196 0.675462 31 1 0 3.104376 -3.456272 -2.299110 32 1 0 3.197487 -2.155162 -3.477161 33 1 0 3.836881 -1.939151 -0.504211 34 1 0 1.026685 -2.660488 -1.439883 35 1 0 0.880608 -1.926072 -3.012171 36 1 0 2.972358 1.139097 3.194238 37 1 0 0.197578 -2.119005 3.125970 38 1 0 4.921370 -1.625994 -1.855572 39 8 0 -1.204738 1.725481 -2.176990 40 1 0 -1.847358 2.436357 -2.231231 41 8 0 -2.899342 -0.402022 -1.988091 42 1 0 -2.699948 -0.984721 -2.724034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831817 0.000000 3 C 2.823658 1.393157 0.000000 4 C 2.798416 1.394606 2.398012 0.000000 5 C 4.118246 2.416981 1.388677 2.770454 0.000000 6 C 4.098966 2.416649 2.770880 1.386455 2.398492 7 C 4.626982 2.795715 2.405456 2.404826 1.386609 8 O 1.796987 2.582092 3.808732 2.821472 4.853223 9 Si 3.169814 3.714258 4.706035 3.855845 5.612774 10 H 1.402613 2.755806 3.362493 3.848760 4.701302 11 C 1.850157 3.113657 4.277723 3.513428 5.420281 12 C 1.897723 2.797670 3.088196 3.988398 4.379684 13 C 4.254544 3.980285 4.673769 3.825503 5.166508 14 C 5.421685 5.022919 5.764402 4.528509 6.050357 15 C 4.409930 3.797772 4.066604 3.875349 4.398843 16 C 6.464474 5.754683 6.268651 5.170978 6.268301 17 C 5.639561 4.719459 4.749071 4.607537 4.688747 18 C 6.558099 5.625922 5.828391 5.207032 5.656045 19 H 5.718393 5.534084 6.452888 4.945999 6.823247 20 H 3.866896 3.364004 3.435967 3.826738 3.961203 21 H 7.395394 6.678480 7.237130 5.958302 7.160849 22 H 6.073164 5.026240 4.746648 5.065528 4.519365 23 H 7.539969 6.479254 6.548094 6.013184 6.185663 24 H 2.435442 3.728572 4.028275 4.929280 5.360503 25 H 2.556231 2.885429 2.652628 4.190891 3.857758 26 C 2.791186 3.872236 4.735626 4.418374 5.845825 27 C 2.732518 3.365613 3.810027 4.190713 4.876742 28 H 5.709385 3.878197 3.387159 3.386416 2.145463 29 H 2.969834 2.153670 1.081292 3.385477 2.132405 30 H 2.909769 2.145264 3.379123 1.081633 3.851489 31 H 3.675991 4.485478 5.384483 4.762125 6.341342 32 H 3.334853 4.704517 5.504345 5.375483 6.703991 33 H 2.984937 2.998077 3.379462 3.608695 4.218589 34 H 2.376156 3.062070 4.354263 3.004965 5.298237 35 H 2.411743 3.921086 5.118491 4.284000 6.306901 36 H 4.965264 3.393424 2.141630 3.852808 1.082485 37 H 4.937407 3.393433 3.853245 2.139872 3.381654 38 H 3.744116 4.354375 4.589531 5.207888 5.580055 39 O 3.471521 4.363831 5.063475 4.946809 6.127107 40 H 4.404926 5.168447 5.760417 5.705565 6.736459 41 O 4.407972 5.073001 6.205043 4.931284 7.053360 42 H 4.440161 5.352546 6.571415 5.241204 7.508699 6 7 8 9 10 6 C 0.000000 7 C 1.388045 0.000000 8 O 4.129693 4.989612 0.000000 9 Si 4.935007 5.720023 1.604341 0.000000 10 H 5.063769 5.416069 2.199216 2.934779 0.000000 11 C 4.831269 5.648908 2.492345 4.030044 2.926466 12 C 5.046379 5.210183 3.685542 4.992111 2.399631 13 C 4.435049 5.072624 2.925215 1.859528 4.120036 14 C 4.909752 5.673214 3.922067 2.857398 5.435314 15 C 4.245803 4.496350 3.588396 2.828703 4.157467 16 C 5.195756 5.769899 5.130248 4.154307 6.493137 17 C 4.571362 4.613996 4.878583 4.134520 5.464539 18 C 5.040233 5.277728 5.526380 4.661763 6.506308 19 H 5.439957 6.377789 4.040207 2.980762 5.801314 20 H 4.324329 4.387465 3.446558 2.938931 3.434299 21 H 5.889811 6.526538 5.978242 5.003828 7.486640 22 H 4.878268 4.603043 5.588793 4.973744 5.841772 23 H 5.643201 5.735961 6.576478 5.744715 7.506200 24 H 6.059822 6.244291 4.063982 5.228584 2.442043 25 H 5.033214 4.901902 4.310935 5.474154 2.826853 26 C 5.577872 6.204102 3.943904 5.484548 3.786449 27 C 5.164414 5.461161 4.339995 5.854413 3.673622 28 H 2.147046 1.082483 6.013007 6.652223 6.477013 29 H 3.851956 3.376807 4.219490 5.054245 3.160519 30 H 2.140485 3.382745 2.442638 3.511804 4.011680 31 H 5.805054 6.520578 4.617362 6.183300 4.792516 32 H 6.585987 7.173552 4.458074 5.876106 3.999534 33 H 4.386069 4.653918 4.461906 5.999984 4.131308 34 H 4.249570 5.256066 2.519491 4.050544 3.612178 35 H 5.645119 6.529869 2.526448 3.820471 3.076475 36 H 3.382209 2.145868 5.808560 6.483650 5.387649 37 H 1.082389 2.146665 4.707224 5.413906 5.946365 38 H 6.082128 6.248525 5.392609 6.879974 4.513418 39 O 6.043762 6.566175 2.592575 1.649084 2.547606 40 H 6.704795 7.170812 3.477152 2.254108 3.416445 41 O 5.975945 6.962950 2.669483 1.641753 4.303387 42 H 6.385944 7.436163 2.811083 2.244468 4.415527 11 12 13 14 15 11 C 0.000000 12 C 2.624719 0.000000 13 C 5.377221 6.005757 0.000000 14 C 6.293876 7.230263 1.396474 0.000000 15 C 5.870908 5.898072 1.398310 2.396704 0.000000 16 C 7.449708 8.178874 2.424553 1.389104 2.770803 17 C 7.093854 7.024322 2.426826 2.774625 1.387439 18 C 7.802015 8.089662 2.802478 2.404934 2.402482 19 H 6.300097 7.595395 2.145609 1.083526 3.380420 20 H 5.525223 5.144209 2.153598 3.384985 1.085738 21 H 8.239212 9.144188 3.403016 2.146461 3.853834 22 H 7.657264 7.233358 3.405336 3.857510 2.145681 23 H 8.800089 9.000794 3.885455 3.387129 3.384530 24 H 2.968970 1.097052 6.449572 7.717702 6.400223 25 H 3.629157 1.088296 6.227139 7.493715 5.870755 26 C 1.526587 2.418641 6.781894 7.747603 7.116814 27 C 2.473019 1.518334 6.887682 7.968768 6.918023 28 H 6.686302 6.230564 5.811167 6.252191 5.164280 29 H 4.550617 2.761380 5.183296 6.399351 4.480319 30 H 3.161459 4.352699 3.714065 4.246174 4.145371 31 H 2.173006 3.390350 7.416990 8.255891 7.824881 32 H 2.156432 2.760456 7.346498 8.362047 7.709058 33 H 2.832066 2.153503 6.788866 7.781254 6.762062 34 H 1.091054 3.405142 5.184192 5.913263 5.776122 35 H 1.088497 3.339668 5.417445 6.287803 6.088395 36 H 6.340685 4.962060 5.952146 6.849487 5.006363 37 H 5.424771 5.986073 4.788405 4.964316 4.768162 38 H 3.430293 2.193940 7.934397 9.042368 7.903726 39 O 4.598209 4.934895 2.862699 4.024923 3.311052 40 H 5.553137 5.815619 3.029621 4.053774 3.414068 41 O 4.694587 6.239203 2.772571 3.055466 4.070961 42 H 4.375787 6.185129 3.654405 3.961002 4.912769 16 17 18 19 20 16 C 0.000000 17 C 2.403572 0.000000 18 C 1.387867 1.389114 0.000000 19 H 2.143859 3.858136 3.384928 0.000000 20 H 3.856480 2.137800 3.381320 4.283495 0.000000 21 H 1.083034 3.385533 2.145212 2.467940 4.939512 22 H 3.385822 1.082889 2.147203 4.941024 2.458751 23 H 2.146247 2.146543 1.082979 4.279440 4.274086 24 H 8.746529 7.604853 8.697923 8.031605 5.595633 25 H 8.305540 6.871583 8.032967 7.994480 5.017012 26 C 8.847296 8.297666 9.094438 7.801222 6.643189 27 C 8.923436 7.995153 8.936343 8.223089 6.299427 28 H 6.129677 5.011885 5.531512 6.984195 5.150648 29 H 6.942223 5.220385 6.430860 7.109664 3.638620 30 H 5.057490 4.972290 5.379512 4.433067 4.258799 31 H 9.331056 8.949563 9.646734 8.233328 7.444615 32 H 9.529128 8.958663 9.797606 8.376927 7.173787 33 H 8.624073 7.713156 8.594580 8.077213 6.225224 34 H 7.016782 6.900213 7.454989 5.855412 5.607230 35 H 7.550749 7.383984 8.032769 6.159528 5.794517 36 H 6.943104 5.127679 6.156695 7.694741 4.486201 37 H 5.128825 4.938467 5.117555 5.382909 5.052195 38 H 9.983990 8.961468 9.948538 9.307448 7.222475 39 O 5.173254 4.637997 5.424544 4.281560 3.005844 40 H 5.097333 4.603856 5.326298 4.332128 3.209220 41 O 4.433824 5.187993 5.334612 2.582912 4.433730 42 H 5.339174 6.080470 6.257771 3.404005 5.171155 21 22 23 24 25 21 H 0.000000 22 H 4.281131 0.000000 23 H 2.472322 2.473749 0.000000 24 H 9.724220 7.828283 9.645343 0.000000 25 H 9.308615 6.917910 8.871348 1.755294 0.000000 26 C 9.656138 8.741628 10.055921 2.677423 3.413665 27 C 9.809177 8.258711 9.829139 2.147888 2.196208 28 H 6.784819 4.880700 5.796593 7.273196 5.856835 29 H 7.960473 5.103478 7.153666 3.544460 2.038094 30 H 5.747709 5.611170 6.246121 5.184952 4.786922 31 H 10.066699 9.427082 10.582584 3.729285 4.297571 32 H 10.355252 9.402482 10.791424 2.566424 3.775177 33 H 9.473795 7.950038 9.424986 3.056839 2.522981 34 H 7.720609 7.528827 8.419672 3.946972 4.289990 35 H 8.304819 8.031472 9.073946 3.374639 4.379154 36 H 7.838886 4.731952 6.564044 5.882881 4.241924 37 H 5.647105 5.333334 5.628222 6.990002 6.053072 38 H 10.881199 9.157035 10.822230 2.507334 2.610002 39 O 6.090655 5.266914 6.467875 4.883902 5.316102 40 H 5.978181 5.216918 6.323389 5.726054 6.120028 41 O 5.002071 6.159442 6.378931 6.392357 6.874684 42 H 5.862431 7.031063 7.303327 6.253822 6.941394 26 27 28 29 30 26 C 0.000000 27 C 1.532750 0.000000 28 H 7.195783 6.416865 0.000000 29 H 4.841772 3.757705 4.268432 0.000000 30 H 4.268856 4.422613 4.276745 4.282955 0.000000 31 H 1.090181 2.189677 7.441706 5.620543 4.507361 32 H 1.092496 2.147986 8.185690 5.443986 5.202934 33 H 2.167067 1.095178 5.545676 3.561954 3.948025 34 H 2.192616 3.061762 6.235984 4.866125 2.426977 35 H 2.206498 3.367378 7.575754 5.328770 3.775940 36 H 6.641452 5.516372 2.475193 2.445780 4.933633 37 H 6.215714 5.964106 2.476378 4.934325 2.459395 38 H 2.180855 1.091014 7.141960 4.383369 5.482419 39 O 5.857187 6.089590 7.526132 5.064147 4.826960 40 H 6.811481 7.020134 8.074502 5.729105 5.603499 41 O 6.202259 6.894667 7.842094 6.625670 4.279754 42 H 5.838094 6.714025 8.355868 6.962594 4.490535 31 32 33 34 35 31 H 0.000000 32 H 1.757657 0.000000 33 H 2.461683 3.048592 0.000000 34 H 2.385025 3.019641 3.048445 0.000000 35 H 2.791972 2.374157 3.876800 1.741492 0.000000 36 H 7.163220 7.443815 4.888920 6.300601 7.231195 37 H 6.298353 7.252730 5.143451 4.672006 6.179039 38 H 2.616889 2.425147 1.760784 4.051117 4.213730 39 O 6.740471 6.010775 6.453344 4.975872 4.287195 40 H 7.697230 6.934323 7.378228 5.904590 5.204081 41 O 6.743130 6.516299 7.066921 4.562334 4.202320 42 H 6.322919 6.059445 6.969124 4.283110 3.713428 36 37 38 39 40 36 H 0.000000 37 H 4.280105 0.000000 38 H 6.078236 6.882807 0.000000 39 O 6.829500 6.698355 6.990343 0.000000 40 H 7.372127 7.323435 7.903132 0.959816 0.000000 41 O 7.981757 6.220335 7.917020 2.726469 3.036805 42 H 8.468271 6.626070 7.697399 3.143264 3.559992 41 42 41 O 0.000000 42 H 0.959639 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3867850 0.2186302 0.1632422 Leave Link 202 at Tue Mar 6 13:24:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2063.0418635540 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033097260 Hartrees. Nuclear repulsion after empirical dispersion term = 2063.0385538280 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3465 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.44D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 5.97% GePol: Cavity surface area = 390.101 Ang**2 GePol: Cavity volume = 491.496 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151972645 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2063.0233565636 Hartrees. Leave Link 301 at Tue Mar 6 13:24:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45037 LenP2D= 97503. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.76D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 13:24:18 2018, MaxMem= 3087007744 cpu: 35.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 13:24:18 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000000 0.000037 Rot= 1.000000 0.000001 0.000011 -0.000009 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46673478442 Leave Link 401 at Tue Mar 6 13:24:27 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2346. Iteration 1 A*A^-1 deviation from orthogonality is 9.10D-15 for 2125 1629. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-13 for 1715 1165. E= -1479.00811499744 DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00811499744 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 2.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.69D-04 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00814798278 Delta-E= -0.000032985342 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00814798278 IErMin= 2 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=9.12D-05 DE=-3.30D-05 OVMax= 3.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.10D+00 E= -1479.00815003093 Delta-E= -0.000002048149 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00815003093 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-01 0.222D+00 0.815D+00 Coeff: -0.370D-01 0.222D+00 0.815D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=5.65D-05 DE=-2.05D-06 OVMax= 1.21D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 1.13D+00 8.88D-01 E= -1479.00815013089 Delta-E= -0.000000099966 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00815013089 IErMin= 4 ErrMin= 8.80D-06 ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.113D+00 0.489D+00 0.623D+00 Coeff: 0.228D-02-0.113D+00 0.489D+00 0.623D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=3.08D-05 DE=-1.00D-07 OVMax= 5.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.13D+00 1.08D+00 6.72D-01 E= -1479.00815020889 Delta-E= -0.000000078001 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00815020889 IErMin= 5 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 8.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.541D-01 0.111D+00 0.203D+00 0.738D+00 Coeff: 0.312D-02-0.541D-01 0.111D+00 0.203D+00 0.738D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=4.33D-06 DE=-7.80D-08 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.23D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.10D-01 8.62D-01 E= -1479.00815021095 Delta-E= -0.000000002061 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00815021095 IErMin= 6 ErrMin= 3.85D-07 ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.125D-01 0.206D-02 0.288D-01 0.308D+00 0.672D+00 Coeff: 0.111D-02-0.125D-01 0.206D-02 0.288D-01 0.308D+00 0.672D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=2.44D-06 DE=-2.06D-09 OVMax= 3.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.13D+00 1.10D+00 7.12D-01 9.09D-01 CP: 8.85D-01 E= -1479.00815021118 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00815021118 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-04 0.350D-02-0.155D-01-0.188D-01 0.902D-02 0.237D+00 Coeff-Com: 0.785D+00 Coeff: -0.464D-04 0.350D-02-0.155D-01-0.188D-01 0.902D-02 0.237D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.78D-09 MaxDP=6.99D-07 DE=-2.22D-10 OVMax= 1.82D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00815021 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473737585034D+03 PE=-7.605648606312D+03 EE= 2.589879514504D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.54 (included in total energy above) Leave Link 502 at Tue Mar 6 13:38:58 2018, MaxMem= 3087007744 cpu: 10397.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 13:38:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.46003699D+02 Leave Link 801 at Tue Mar 6 13:38:58 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 13:38:58 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 13:38:59 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 13:38:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 13:38:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45037 LenP2D= 97503. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 13:39:21 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 13:39:21 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 13:44:12 2018, MaxMem= 3087007744 cpu: 3486.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07815925D-01-1.76574711D-01 1.65661267D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008702 -0.000120650 -0.000120229 2 6 -0.000079569 0.000027057 -0.000042649 3 6 -0.000311370 0.000224196 -0.000058336 4 6 0.000061093 -0.000096329 -0.000051976 5 6 -0.000386489 0.000322767 -0.000047750 6 6 0.000004614 -0.000003487 -0.000037373 7 6 -0.000233857 0.000197640 -0.000049032 8 8 -0.000002562 -0.000056214 -0.000123945 9 14 0.000073695 0.000012872 0.000001899 10 1 0.000003362 -0.000005614 -0.000007710 11 6 0.000020241 -0.000038998 -0.000053755 12 6 0.000030412 -0.000069307 0.000084465 13 6 0.000094322 -0.000046458 0.000043641 14 6 0.000047189 0.000029549 0.000010215 15 6 0.000170548 -0.000152480 0.000092050 16 6 0.000077837 0.000007181 0.000031435 17 6 0.000203016 -0.000177670 0.000113536 18 6 0.000153393 -0.000099800 0.000077900 19 1 0.000000406 0.000011229 -0.000001110 20 1 0.000014512 -0.000016314 0.000009293 21 1 0.000004470 0.000006434 0.000000281 22 1 0.000020712 -0.000023738 0.000011458 23 1 0.000014654 -0.000010040 0.000007492 24 1 0.000011092 -0.000002156 0.000012151 25 1 -0.000001688 -0.000013283 0.000013837 26 6 0.000026541 -0.000030052 -0.000029440 27 6 -0.000009830 -0.000090075 0.000059070 28 1 -0.000024887 0.000021925 -0.000004798 29 1 -0.000038957 0.000024680 -0.000006070 30 1 0.000024408 -0.000016528 -0.000000509 31 1 0.000001235 -0.000002607 -0.000007649 32 1 0.000005331 0.000002662 0.000000606 33 1 -0.000007272 -0.000010310 0.000002182 34 1 0.000001054 -0.000003948 -0.000005718 35 1 0.000002706 -0.000002789 -0.000005124 36 1 -0.000054314 0.000034435 -0.000008924 37 1 0.000012876 -0.000005947 -0.000003246 38 1 -0.000000047 -0.000008493 0.000010436 39 8 0.000073250 0.000052591 0.000079146 40 1 0.000012974 0.000002531 0.000014110 41 8 -0.000019266 0.000115372 -0.000007754 42 1 -0.000004535 0.000010166 -0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386489 RMS 0.000082797 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 13:44:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt314 Step number 1 out of a maximum of 300 Point Number: 314 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.453949 -0.327252 -1.299991 2 6 1.504016 -0.365908 0.530733 3 6 2.310087 0.507024 1.258144 4 6 0.733708 -1.299705 1.223245 5 6 2.351640 0.443026 2.644723 6 6 0.794959 -1.381256 2.605944 7 6 1.604572 -0.509495 3.320946 8 8 -0.329844 -0.543520 -1.278304 9 14 -1.633326 0.391353 -1.307568 10 1 1.194708 0.919973 -1.886974 11 6 1.520479 -1.977868 -2.133132 12 6 3.321684 -0.149127 -1.584934 13 6 -2.257881 0.923301 0.361206 14 6 -3.442771 0.421433 0.903704 15 6 -1.527131 1.846000 1.116125 16 6 -3.885621 0.829013 2.155651 17 6 -1.963390 2.256336 2.367640 18 6 -3.146549 1.747462 2.888044 19 1 -4.026056 -0.291783 0.333502 20 1 -0.600933 2.251303 0.720255 21 1 -4.808692 0.431699 2.559436 22 1 -1.382931 2.971267 2.937368 23 1 -3.491142 2.067414 3.863611 24 1 3.430304 0.246339 -2.602447 25 1 3.824739 0.549451 -0.919116 26 6 2.960564 -2.384267 -2.435562 27 6 3.882093 -1.559200 -1.530372 28 1 1.644707 -0.565935 4.401212 29 1 2.899693 1.259269 0.752493 30 1 0.069249 -1.954196 0.675462 31 1 3.104376 -3.456272 -2.299110 32 1 3.197487 -2.155162 -3.477161 33 1 3.836881 -1.939151 -0.504211 34 1 1.026685 -2.660488 -1.439883 35 1 0.880608 -1.926072 -3.012171 36 1 2.972358 1.139097 3.194238 37 1 0.197578 -2.119005 3.125970 38 1 4.921370 -1.625994 -1.855572 39 8 -1.204738 1.725481 -2.176990 40 1 -1.847358 2.436357 -2.231231 41 8 -2.899342 -0.402022 -1.988091 42 1 -2.699948 -0.984721 -2.724034 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.84290 # OF POINTS ALONG THE PATH = 314 # OF STEPS = 1 Calculating another point on the path. Point Number315 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 13:44:13 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454003 -0.328068 -1.300802 2 6 0 1.502541 -0.365526 0.529873 3 6 0 2.304757 0.510996 1.257176 4 6 0 0.734752 -1.301357 1.222366 5 6 0 2.344934 0.448610 2.643866 6 6 0 0.794893 -1.381399 2.605203 7 6 0 1.600572 -0.505979 3.320192 8 8 0 -0.329862 -0.544274 -1.279922 9 14 0 -1.632781 0.391451 -1.307552 10 1 0 1.195371 0.918872 -1.888598 11 6 0 1.520839 -1.978547 -2.134062 12 6 0 3.322198 -0.150347 -1.583463 13 6 0 -2.256264 0.922490 0.361929 14 6 0 -3.441946 0.421940 0.903904 15 6 0 -1.524158 1.843408 1.117725 16 6 0 -3.884276 0.829093 2.156176 17 6 0 -1.959856 2.253254 2.369595 18 6 0 -3.143847 1.745736 2.889448 19 1 0 -4.026273 -0.289873 0.333023 20 1 0 -0.597354 2.247717 0.722252 21 1 0 -4.807998 0.432844 2.559520 22 1 0 -1.378327 2.966763 2.940014 23 1 0 -3.488029 2.065345 3.865272 24 1 0 3.432637 0.246075 -2.600395 25 1 0 3.824539 0.547180 -0.915981 26 6 0 2.961025 -2.384789 -2.436053 27 6 0 3.881927 -1.560737 -1.529342 28 1 0 1.639717 -0.561188 4.400557 29 1 0 2.892223 1.264744 0.751182 30 1 0 0.073059 -1.958623 0.674520 31 1 0 3.104641 -3.456955 -2.300650 32 1 0 3.198643 -2.154579 -3.477254 33 1 0 3.835422 -1.941408 -0.503500 34 1 0 1.026909 -2.661328 -1.441060 35 1 0 0.881173 -1.926666 -3.013241 36 1 0 2.962466 1.147486 3.193411 37 1 0 0.199654 -2.120788 3.125355 38 1 0 4.921540 -1.627716 -1.853430 39 8 0 -1.203729 1.726110 -2.175958 40 1 0 -1.845518 2.437868 -2.228430 41 8 0 -2.899612 -0.400520 -1.988183 42 1 0 -2.700863 -0.982779 -2.724648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831702 0.000000 3 C 2.823308 1.393131 0.000000 4 C 2.798391 1.394570 2.398074 0.000000 5 C 4.117936 2.416901 1.388673 2.770512 0.000000 6 C 4.098879 2.416559 2.770925 1.386457 2.398553 7 C 4.626740 2.795570 2.405442 2.404817 1.386627 8 O 1.797040 2.581668 3.806794 2.822768 4.851439 9 Si 3.169541 3.712060 4.700674 3.856332 5.607066 10 H 1.402589 2.755547 3.360506 3.849635 4.699561 11 C 1.850100 3.114277 4.279352 3.513137 5.422068 12 C 1.897798 2.797078 3.088980 3.986525 4.379966 13 C 4.253781 3.976909 4.666231 3.825183 5.157792 14 C 5.421583 5.020752 5.758240 4.529456 6.042860 15 C 4.408404 3.792870 4.056521 3.873393 4.386848 16 C 6.464283 5.752371 6.262070 5.171677 6.259846 17 C 5.638216 4.714953 4.739184 4.605682 4.675808 18 C 6.557369 5.622627 5.820325 5.206483 5.645313 19 H 5.718765 5.532835 6.448054 4.947867 6.817451 20 H 3.864645 3.357917 3.424119 3.823682 3.947966 21 H 7.395521 6.676808 7.231424 5.959657 7.153446 22 H 6.071452 5.021188 4.735804 5.062831 4.504605 23 H 7.539260 6.476095 6.540225 6.012613 6.174878 24 H 2.435893 3.727990 4.027798 4.928148 5.359701 25 H 2.556089 2.883610 2.652105 4.187649 3.856353 26 C 2.791059 3.873153 4.738798 4.417482 5.849213 27 C 2.732493 3.366062 3.813690 4.188542 4.880111 28 H 5.709144 3.878052 3.387137 3.386400 2.145457 29 H 2.969203 2.153596 1.081333 3.385494 2.132569 30 H 2.909916 2.145297 3.379199 1.081652 3.851560 31 H 3.676171 4.487262 5.389117 4.761787 6.346560 32 H 3.334194 4.704736 5.506283 5.374493 6.706230 33 H 2.984914 2.998933 3.384849 3.605889 4.223702 34 H 2.376170 3.062925 4.356262 3.004782 5.300522 35 H 2.411658 3.921341 5.119107 4.284019 6.307725 36 H 4.964945 3.393379 2.141659 3.852865 1.082485 37 H 4.937419 3.393374 3.853290 2.139898 3.381696 38 H 3.744101 4.354631 4.593203 5.205403 5.583520 39 O 3.471179 4.361234 5.056915 4.946905 6.120108 40 H 4.404285 5.164954 5.752136 5.705049 6.727280 41 O 4.408141 5.071566 6.200700 4.932315 7.048557 42 H 4.440596 5.351776 6.568297 5.242505 7.505323 6 7 8 9 10 6 C 0.000000 7 C 1.388051 0.000000 8 O 4.130381 4.988896 0.000000 9 Si 4.934192 5.716289 1.604352 0.000000 10 H 5.064176 5.415338 2.199459 2.935002 0.000000 11 C 4.831586 5.650106 2.492346 4.030550 2.925957 12 C 5.044570 5.209252 3.685765 4.992144 2.399944 13 C 4.432803 5.066264 2.925423 1.859543 4.120519 14 C 4.908895 5.668021 3.922720 2.857367 5.435966 15 C 4.241458 4.487139 3.588326 2.828771 4.157955 16 C 5.194471 5.763758 5.130962 4.154296 6.493927 17 C 4.566712 4.603656 4.878731 4.134573 5.465185 18 C 5.037206 5.269276 5.526871 4.661782 6.507092 19 H 5.440394 6.374266 4.041011 2.980686 5.801917 20 H 4.319067 4.377557 3.446080 2.939036 3.434564 21 H 5.889478 6.521486 5.979112 5.003794 7.487484 22 H 4.872524 4.591112 5.588785 4.973810 5.842369 23 H 5.640146 5.727363 6.577018 5.744734 7.507041 24 H 6.058434 6.243028 4.065059 5.229823 2.442268 25 H 5.029604 4.899014 4.310774 5.473566 2.827837 26 C 5.577920 6.206055 3.943865 5.484896 3.785686 27 C 5.162984 5.462149 4.339881 5.854250 3.673569 28 H 2.147036 1.082483 6.012268 6.648253 6.476225 29 H 3.852046 3.376927 4.216605 5.047444 3.157114 30 H 2.140507 3.382758 2.445930 3.515871 4.013619 31 H 5.806054 6.524135 4.617510 6.183821 4.791968 32 H 6.585750 7.174746 4.457768 5.876439 3.997878 33 H 4.384343 4.655709 4.461435 5.999165 4.131534 34 H 4.250212 5.257769 2.519664 4.051079 3.611995 35 H 5.645501 6.530563 2.526264 3.821389 3.075814 36 H 3.382251 2.145875 5.806220 6.476616 5.385323 37 H 1.082388 2.146657 4.708742 5.414779 5.947329 38 H 6.080238 6.249278 5.392585 6.879981 4.513389 39 O 6.042401 6.561554 2.592522 1.649100 2.547527 40 H 6.702431 7.164424 3.477075 2.254128 3.416114 41 O 5.975842 6.960001 2.669441 1.641748 4.303441 42 H 6.386432 7.434364 2.810901 2.244430 4.415416 11 12 13 14 15 11 C 0.000000 12 C 2.624951 0.000000 13 C 5.377035 6.004563 0.000000 14 C 6.294507 7.229672 1.396470 0.000000 15 C 5.869708 5.895647 1.398319 2.396706 0.000000 16 C 7.450118 8.177866 2.424555 1.389106 2.770807 17 C 7.092694 7.021686 2.426832 2.774626 1.387438 18 C 7.801617 8.087757 2.802479 2.404929 2.402485 19 H 6.301475 7.595553 2.145598 1.083523 3.380418 20 H 5.523276 5.141004 2.153611 3.384991 1.085739 21 H 8.240067 9.143550 3.403014 2.146458 3.853838 22 H 7.655553 7.230018 3.405340 3.857510 2.145676 23 H 8.799650 8.998734 3.885457 3.387123 3.384533 24 H 2.970081 1.097041 6.449535 7.718221 6.398884 25 H 3.629057 1.088312 6.224956 7.491960 5.867259 26 C 1.526554 2.418695 6.781365 7.747973 7.115044 27 C 2.472850 1.518362 6.886270 7.968112 6.915267 28 H 6.687621 6.229609 5.804350 6.246312 5.154529 29 H 4.552391 2.763680 5.174512 6.391818 4.469186 30 H 3.159841 4.350317 3.718101 4.251465 4.147647 31 H 2.172986 3.390478 7.416749 8.256681 7.823357 32 H 2.156427 2.760191 7.345998 8.362441 7.707307 33 H 2.831502 2.153513 6.786716 7.779864 6.758572 34 H 1.091058 3.404946 5.183990 5.914056 5.774770 35 H 1.088495 3.340386 5.417839 6.288826 6.088018 36 H 6.342897 4.963094 5.941638 6.839938 4.992252 37 H 5.424687 5.983802 4.788487 4.966041 4.766231 38 H 3.430248 2.193944 7.932984 9.041674 7.900853 39 O 4.598860 4.935196 2.862605 4.024429 3.311311 40 H 5.553916 5.815508 3.029033 4.052662 3.413709 41 O 4.695939 6.239977 2.772594 3.055280 4.071087 42 H 4.377570 6.186478 3.654405 3.960913 4.912820 16 17 18 19 20 16 C 0.000000 17 C 2.403575 0.000000 18 C 1.387860 1.389120 0.000000 19 H 2.143860 3.858134 3.384921 0.000000 20 H 3.856487 2.137798 3.381324 4.283497 0.000000 21 H 1.083033 3.385539 2.145213 2.467935 4.939518 22 H 3.385825 1.082889 2.147213 4.941022 2.458742 23 H 2.146238 2.146549 1.082979 4.279433 4.274089 24 H 8.746548 7.603194 8.696983 8.032903 5.593513 25 H 8.303220 6.867673 8.029709 7.993492 5.012860 26 C 8.847359 8.295828 9.093495 7.802486 6.640562 27 C 8.922345 7.992163 8.934202 8.223328 6.295868 28 H 6.122469 5.000282 5.521578 6.980106 5.140462 29 H 6.934316 5.209519 6.421657 7.103329 3.625496 30 H 5.062329 4.974529 5.382998 4.439130 4.259698 31 H 9.331585 8.948005 9.646176 8.235082 7.442176 32 H 9.529196 8.956827 9.796659 8.378231 7.171168 33 H 8.622256 7.709417 8.591701 8.076731 6.220992 34 H 7.017328 6.898911 7.454577 5.857117 5.605076 35 H 7.551596 7.383638 8.032998 6.161136 5.793568 36 H 6.932180 5.111815 6.143074 7.687022 4.470957 37 H 5.130263 4.936284 5.117095 5.385893 5.049154 38 H 9.982747 8.958207 9.946131 9.307725 7.218816 39 O 5.172752 4.638067 5.424277 4.280879 3.006558 40 H 5.096025 4.603150 5.325165 4.330970 3.209454 41 O 4.433647 5.188052 5.334543 2.582557 4.433961 42 H 5.339081 6.080486 6.257723 3.403848 5.171264 21 22 23 24 25 21 H 0.000000 22 H 4.281140 0.000000 23 H 2.472320 2.473763 0.000000 24 H 9.724592 7.825832 9.644181 0.000000 25 H 9.306604 6.913240 8.867856 1.755421 0.000000 26 C 9.656735 8.739060 10.054884 2.677848 3.413608 27 C 9.808565 8.254917 9.826830 2.147926 2.196092 28 H 6.778683 4.867054 5.786103 7.271834 5.853845 29 H 7.953336 5.091704 7.144658 3.544404 2.040476 30 H 5.753005 5.612344 6.249366 5.183872 4.783550 31 H 10.067852 9.424739 10.581951 3.729592 4.297518 32 H 10.355853 9.399900 10.790368 2.566471 3.775098 33 H 9.472480 7.945508 9.421952 3.056843 2.522565 34 H 7.721702 7.526910 8.419220 3.947731 4.289169 35 H 8.305999 8.030705 9.074141 3.376569 4.379705 36 H 7.828962 4.713434 6.550020 5.882329 4.241537 37 H 5.649583 5.329873 5.627628 6.988451 6.048987 38 H 10.880438 9.152849 10.819570 2.507166 2.610056 39 O 6.089995 5.267150 6.467579 4.885340 5.316098 40 H 5.976694 5.216398 6.322169 5.727236 6.119376 41 O 5.001803 6.159547 6.378845 6.394550 6.874733 42 H 5.862289 7.031100 7.303269 6.256624 6.942112 26 27 28 29 30 26 C 0.000000 27 C 1.532725 0.000000 28 H 7.197959 6.417967 0.000000 29 H 4.845852 3.763462 4.268576 0.000000 30 H 4.265868 4.418460 4.276750 4.282949 0.000000 31 H 1.090183 2.189687 7.445645 5.626121 4.504122 32 H 1.092501 2.147996 8.187126 5.446588 5.200471 33 H 2.167006 1.095182 5.547603 3.569771 3.942512 34 H 2.192553 3.061082 6.237837 4.868199 2.424727 35 H 2.206538 3.367549 7.576563 5.329193 3.775401 36 H 6.645888 5.521256 2.475164 2.446051 4.933701 37 H 6.214832 5.961459 2.476342 4.934415 2.459455 38 H 2.180877 1.091015 7.142842 4.389584 5.477937 39 O 5.857672 6.089776 7.521134 5.055475 4.830391 40 H 6.812046 7.020056 8.067506 5.718434 5.606888 41 O 6.203626 6.895354 7.838833 6.619862 4.284209 42 H 5.840025 6.715349 8.353856 6.958114 4.494581 31 32 33 34 35 31 H 0.000000 32 H 1.757674 0.000000 33 H 2.461843 3.048629 0.000000 34 H 2.385138 3.019819 3.047138 0.000000 35 H 2.791662 2.374430 3.876416 1.741470 0.000000 36 H 7.169783 7.446958 4.895965 6.303314 7.232200 37 H 6.298081 7.251863 5.139997 4.672118 6.179362 38 H 2.616723 2.425440 1.760785 4.050500 4.214154 39 O 6.741050 6.011156 6.452972 4.976488 4.288430 40 H 7.697936 6.934961 7.377433 5.905301 5.205759 41 O 6.744663 6.517881 7.066774 4.563788 4.204070 42 H 6.324966 6.061658 6.969611 4.285021 3.715534 36 37 38 39 40 36 H 0.000000 37 H 4.280114 0.000000 38 H 6.083610 6.879507 0.000000 39 O 6.820712 6.698659 6.990786 0.000000 40 H 7.360581 7.323052 7.903332 0.959815 0.000000 41 O 7.975537 6.221981 7.917991 2.726506 3.037314 42 H 8.463731 6.628016 7.699090 3.143334 3.560712 41 42 41 O 0.000000 42 H 0.959639 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3869685 0.2187370 0.1633290 Leave Link 202 at Tue Mar 6 13:44:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2063.3080785470 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033102615 Hartrees. Nuclear repulsion after empirical dispersion term = 2063.3047682855 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.73% GePol: Cavity surface area = 389.976 Ang**2 GePol: Cavity volume = 491.480 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151937112 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2063.2895745743 Hartrees. Leave Link 301 at Tue Mar 6 13:44:14 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45043 LenP2D= 97520. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.75D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 13:44:17 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 13:44:17 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000001 0.000038 Rot= 1.000000 -0.000002 0.000011 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46674463168 Leave Link 401 at Tue Mar 6 13:44:25 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 2534 695. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-13 for 1295 1269. E= -1479.00814691657 DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00814691657 IErMin= 1 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=5.89D-04 OVMax= 1.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1479.00817947990 Delta-E= -0.000032563330 Rises=F Damp=F DIIS: error= 5.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00817947990 IErMin= 2 ErrMin= 5.30D-05 ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=9.03D-05 DE=-3.26D-05 OVMax= 3.50D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1479.00818149973 Delta-E= -0.000002019836 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00818149973 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.223D+00 0.814D+00 Coeff: -0.372D-01 0.223D+00 0.814D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=5.69D-05 DE=-2.02D-06 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.13D+00 8.86D-01 E= -1479.00818159858 Delta-E= -0.000000098850 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00818159858 IErMin= 4 ErrMin= 8.63D-06 ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.113D+00 0.488D+00 0.624D+00 Coeff: 0.228D-02-0.113D+00 0.488D+00 0.624D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=3.06D-05 DE=-9.88D-08 OVMax= 5.83D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 1.00D+00 1.13D+00 1.07D+00 6.74D-01 E= -1479.00818167566 Delta-E= -0.000000077074 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00818167566 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 8.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.541D-01 0.110D+00 0.203D+00 0.738D+00 Coeff: 0.312D-02-0.541D-01 0.110D+00 0.203D+00 0.738D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=4.47D-06 DE=-7.71D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.12D-01 8.62D-01 E= -1479.00818167740 Delta-E= -0.000000001745 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00818167740 IErMin= 6 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.126D-01 0.210D-02 0.288D-01 0.309D+00 0.672D+00 Coeff: 0.111D-02-0.126D-01 0.210D-02 0.288D-01 0.309D+00 0.672D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.49D-06 DE=-1.74D-09 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.13D-01 9.08D-01 CP: 8.83D-01 E= -1479.00818167756 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00818167756 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-04 0.352D-02-0.155D-01-0.189D-01 0.889D-02 0.237D+00 Coeff-Com: 0.785D+00 Coeff: -0.474D-04 0.352D-02-0.155D-01-0.189D-01 0.889D-02 0.237D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=7.13D-07 DE=-1.56D-10 OVMax= 1.79D-06 Error on total polarization charges = 0.00933 SCF Done: E(RM062X) = -1479.00818168 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473737626426D+03 PE=-7.606181416665D+03 EE= 2.590146033988D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Tue Mar 6 13:59:03 2018, MaxMem= 3087007744 cpu: 10471.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 13:59:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.44366410D+02 Leave Link 801 at Tue Mar 6 13:59:03 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 13:59:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 13:59:04 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 13:59:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 13:59:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45043 LenP2D= 97520. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 13:59:26 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 13:59:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 14:04:18 2018, MaxMem= 3087007744 cpu: 3489.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.07914691D-01-1.76570386D-01 1.66120766D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008264 -0.000119907 -0.000120622 2 6 -0.000078971 0.000025922 -0.000043013 3 6 -0.000307341 0.000218287 -0.000058525 4 6 0.000057836 -0.000094077 -0.000051739 5 6 -0.000381753 0.000316058 -0.000047074 6 6 0.000000077 -0.000001269 -0.000037817 7 6 -0.000236165 0.000195232 -0.000049105 8 8 -0.000003282 -0.000056304 -0.000124703 9 14 0.000073542 0.000014257 0.000001648 10 1 0.000003295 -0.000005597 -0.000007664 11 6 0.000020958 -0.000038802 -0.000053732 12 6 0.000029823 -0.000067980 0.000083238 13 6 0.000093910 -0.000044743 0.000042939 14 6 0.000048002 0.000029433 0.000011400 15 6 0.000166142 -0.000147764 0.000089480 16 6 0.000079707 0.000006050 0.000032738 17 6 0.000203491 -0.000177136 0.000113399 18 6 0.000155382 -0.000101633 0.000079815 19 1 0.000000376 0.000010990 -0.000001061 20 1 0.000014457 -0.000015072 0.000008728 21 1 0.000004584 0.000006212 0.000000477 22 1 0.000020865 -0.000023597 0.000011444 23 1 0.000014946 -0.000010400 0.000007655 24 1 0.000010928 -0.000002134 0.000012006 25 1 -0.000001985 -0.000012765 0.000013695 26 6 0.000027649 -0.000029617 -0.000028247 27 6 -0.000009281 -0.000087988 0.000059141 28 1 -0.000025200 0.000021660 -0.000005004 29 1 -0.000038435 0.000023537 -0.000005862 30 1 0.000024062 -0.000015899 -0.000000459 31 1 0.000001370 -0.000002610 -0.000007414 32 1 0.000005449 0.000002585 0.000000641 33 1 -0.000007180 -0.000010056 0.000002259 34 1 0.000001069 -0.000003927 -0.000005735 35 1 0.000002830 -0.000002791 -0.000005177 36 1 -0.000054007 0.000033533 -0.000009155 37 1 0.000012020 -0.000005749 -0.000003133 38 1 -0.000000032 -0.000008285 0.000010445 39 8 0.000073789 0.000053286 0.000078943 40 1 0.000013288 0.000002432 0.000014245 41 8 -0.000019900 0.000116531 -0.000007042 42 1 -0.000004581 0.000010096 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381753 RMS 0.000082005 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 14:04:18 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt315 Step number 1 out of a maximum of 300 Point Number: 315 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454003 -0.328068 -1.300802 2 6 1.502541 -0.365526 0.529873 3 6 2.304757 0.510996 1.257176 4 6 0.734752 -1.301357 1.222366 5 6 2.344934 0.448610 2.643866 6 6 0.794893 -1.381399 2.605203 7 6 1.600572 -0.505979 3.320192 8 8 -0.329862 -0.544274 -1.279922 9 14 -1.632781 0.391451 -1.307552 10 1 1.195371 0.918872 -1.888598 11 6 1.520839 -1.978547 -2.134062 12 6 3.322198 -0.150347 -1.583463 13 6 -2.256264 0.922490 0.361929 14 6 -3.441946 0.421940 0.903904 15 6 -1.524158 1.843408 1.117725 16 6 -3.884276 0.829093 2.156176 17 6 -1.959856 2.253254 2.369595 18 6 -3.143847 1.745736 2.889448 19 1 -4.026273 -0.289873 0.333023 20 1 -0.597354 2.247717 0.722252 21 1 -4.807998 0.432844 2.559520 22 1 -1.378327 2.966763 2.940014 23 1 -3.488029 2.065345 3.865272 24 1 3.432637 0.246075 -2.600395 25 1 3.824539 0.547180 -0.915981 26 6 2.961025 -2.384789 -2.436053 27 6 3.881927 -1.560737 -1.529342 28 1 1.639717 -0.561188 4.400557 29 1 2.892223 1.264744 0.751182 30 1 0.073059 -1.958623 0.674520 31 1 3.104641 -3.456955 -2.300650 32 1 3.198643 -2.154579 -3.477254 33 1 3.835422 -1.941408 -0.503500 34 1 1.026909 -2.661328 -1.441060 35 1 0.881173 -1.926666 -3.013241 36 1 2.962466 1.147486 3.193411 37 1 0.199654 -2.120788 3.125355 38 1 4.921540 -1.627716 -1.853430 39 8 -1.203729 1.726110 -2.175958 40 1 -1.845518 2.437868 -2.228430 41 8 -2.899612 -0.400520 -1.988183 42 1 -2.700863 -0.982779 -2.724648 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 34.95441 # OF POINTS ALONG THE PATH = 315 # OF STEPS = 1 Calculating another point on the path. Point Number316 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 14:04:18 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454056 -0.328889 -1.301625 2 6 0 1.501063 -0.365163 0.529003 3 6 0 2.299445 0.514900 1.256202 4 6 0 0.735753 -1.302986 1.221476 5 6 0 2.338214 0.454132 2.643000 6 6 0 0.794745 -1.381505 2.604451 7 6 0 1.596496 -0.502467 3.319428 8 8 0 -0.329889 -0.545035 -1.281565 9 14 0 -1.632232 0.391564 -1.307538 10 1 0 1.196029 0.917766 -1.890231 11 6 0 1.521214 -1.979231 -2.135002 12 6 0 3.322708 -0.151559 -1.581997 13 6 0 -2.254647 0.921709 0.362644 14 6 0 -3.441089 0.422440 0.904128 15 6 0 -1.521219 1.840885 1.119292 16 6 0 -3.882878 0.829143 2.156741 17 6 0 -1.956294 2.250162 2.371563 18 6 0 -3.141075 1.743952 2.890901 19 1 0 -4.026455 -0.287977 0.332578 20 1 0 -0.593883 2.244304 0.724157 21 1 0 -4.807236 0.433945 2.559657 22 1 0 -1.373688 2.962243 2.942667 23 1 0 -3.484813 2.063172 3.867010 24 1 0 3.434964 0.245809 -2.598349 25 1 0 3.824323 0.544928 -0.912860 26 6 0 2.961510 -2.385309 -2.436529 27 6 0 3.881767 -1.562259 -1.528298 28 1 0 1.634611 -0.556433 4.399892 29 1 0 2.884798 1.270122 0.749872 30 1 0 0.076823 -1.962999 0.673564 31 1 0 3.104934 -3.457633 -2.302161 32 1 0 3.199834 -2.154006 -3.477331 33 1 0 3.833960 -1.943637 -0.502773 34 1 0 1.027137 -2.662173 -1.442257 35 1 0 0.881769 -1.927265 -3.014334 36 1 0 2.952564 1.155786 3.192571 37 1 0 0.201609 -2.122495 3.124728 38 1 0 4.921718 -1.629419 -1.851262 39 8 0 -1.202698 1.726754 -2.174917 40 1 0 -1.843627 2.439415 -2.225577 41 8 0 -2.899891 -0.398986 -1.988268 42 1 0 -2.701796 -0.980821 -2.725244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831591 0.000000 3 C 2.822967 1.393106 0.000000 4 C 2.798367 1.394535 2.398134 0.000000 5 C 4.117635 2.416826 1.388669 2.770572 0.000000 6 C 4.098795 2.416468 2.770966 1.386458 2.398613 7 C 4.626505 2.795430 2.405426 2.404810 1.386644 8 O 1.797104 2.581258 3.804882 2.824056 4.849671 9 Si 3.169268 3.709860 4.695324 3.856782 5.601349 10 H 1.402564 2.755294 3.358552 3.850495 4.697842 11 C 1.850042 3.114891 4.280958 3.512862 5.423840 12 C 1.897871 2.796487 3.089759 3.984668 4.380261 13 C 4.253030 3.973547 4.658723 3.824834 5.149080 14 C 5.421466 5.018556 5.752065 4.530322 6.035315 15 C 4.406928 3.788044 4.046536 3.871471 4.374927 16 C 6.464069 5.750019 6.255465 5.172277 6.251325 17 C 5.636870 4.710442 4.729321 4.603768 4.662853 18 C 6.556613 5.619286 5.812235 5.205825 5.634510 19 H 5.719116 5.531545 6.443191 4.949648 6.811592 20 H 3.862534 3.352044 3.412515 3.820801 3.934954 21 H 7.395619 6.675085 7.225681 5.960905 7.145964 22 H 6.069736 5.016133 4.724993 5.060081 4.489837 23 H 7.538512 6.472871 6.532313 6.011909 6.163997 24 H 2.436343 3.727411 4.027329 4.927024 5.358917 25 H 2.555946 2.881800 2.651600 4.184428 3.854984 26 C 2.790930 3.874052 4.741921 4.416607 5.852567 27 C 2.732465 3.366494 3.817299 4.186392 4.883453 28 H 5.708911 3.877911 3.387114 3.386387 2.145453 29 H 2.968585 2.153523 1.081373 3.385511 2.132728 30 H 2.910061 2.145328 3.379275 1.081671 3.851633 31 H 3.676345 4.489016 5.393680 4.761463 6.351722 32 H 3.333540 4.704944 5.508185 5.373519 6.708444 33 H 2.984882 2.999759 3.390153 3.603103 4.228763 34 H 2.376184 3.063776 4.358238 3.004624 5.302791 35 H 2.411575 3.921598 5.119713 4.284055 6.308542 36 H 4.964633 3.393337 2.141687 3.852925 1.082485 37 H 4.937433 3.393314 3.853331 2.139924 3.381737 38 H 3.744084 4.354870 4.596820 5.202940 5.586956 39 O 3.470828 4.358626 5.050364 4.946959 6.113096 40 H 4.403624 5.161426 5.743831 5.704467 6.718049 41 O 4.408316 5.070128 6.196360 4.933314 7.043735 42 H 4.441038 5.350999 6.565175 5.243771 7.501922 6 7 8 9 10 6 C 0.000000 7 C 1.388058 0.000000 8 O 4.131054 4.988176 0.000000 9 Si 4.933321 5.712512 1.604366 0.000000 10 H 5.064568 5.414608 2.199702 2.935214 0.000000 11 C 4.831920 5.651310 2.492359 4.031078 2.925449 12 C 5.042788 5.208350 3.685994 4.992168 2.400256 13 C 4.430495 5.059857 2.925655 1.859560 4.120998 14 C 4.907913 5.662720 3.923370 2.857339 5.436603 15 C 4.237120 4.477951 3.588314 2.828845 4.158462 16 C 5.193031 5.757479 5.131670 4.154288 6.494700 17 C 4.561958 4.593226 4.878900 4.134633 5.465830 18 C 5.034007 5.260667 5.527360 4.661809 6.507863 19 H 5.440697 6.370625 4.041798 2.980614 5.802502 20 H 4.313964 4.367830 3.445726 2.939150 3.434896 21 H 5.888978 6.516280 5.979968 5.003763 7.488309 22 H 4.866687 4.579100 5.588797 4.973880 5.842964 23 H 5.636886 5.718571 6.577546 5.744761 7.507866 24 H 6.057065 6.241792 4.066138 5.231053 2.442497 25 H 5.026029 4.896173 4.310620 5.472960 2.828815 26 C 5.577991 6.208011 3.943838 5.485263 3.784927 27 C 5.161588 5.463155 4.339778 5.854088 3.673515 28 H 2.147027 1.082482 6.011517 6.644225 6.475435 29 H 3.852131 3.377042 4.213756 5.040671 3.153765 30 H 2.140530 3.382773 2.449197 3.519887 4.015529 31 H 5.807075 6.527683 4.617667 6.184362 4.791422 32 H 6.585536 7.175946 4.457479 5.876801 3.996237 33 H 4.382655 4.657514 4.460969 5.998339 4.131749 34 H 4.250878 5.259481 2.519844 4.051629 3.611809 35 H 5.645899 6.531265 2.526097 3.822345 3.075154 36 H 3.382294 2.145883 5.803894 6.469573 5.383024 37 H 1.082388 2.146651 4.710231 5.415574 5.948266 38 H 6.078384 6.250053 5.392571 6.879991 4.513362 39 O 6.040978 6.556885 2.592470 1.649115 2.547429 40 H 6.699971 7.157946 3.476997 2.254147 3.415754 41 O 5.975681 6.957000 2.669396 1.641744 4.303488 42 H 6.386862 7.432510 2.810705 2.244392 4.415305 11 12 13 14 15 11 C 0.000000 12 C 2.625182 0.000000 13 C 5.376878 6.003368 0.000000 14 C 6.295140 7.229056 1.396467 0.000000 15 C 5.868570 5.893252 1.398327 2.396703 0.000000 16 C 7.450519 8.176821 2.424559 1.389108 2.770804 17 C 7.091541 7.019028 2.426841 2.774627 1.387437 18 C 7.801201 8.085807 2.802485 2.404926 2.402484 19 H 6.302850 7.595683 2.145588 1.083520 3.380411 20 H 5.521474 5.137917 2.153622 3.384991 1.085739 21 H 8.240905 9.142871 3.403012 2.146454 3.853835 22 H 7.653845 7.226651 3.405347 3.857511 2.145672 23 H 8.799175 8.996613 3.885464 3.387120 3.384534 24 H 2.971183 1.097030 6.449496 7.718721 6.397568 25 H 3.628956 1.088327 6.222761 7.490171 5.863784 26 C 1.526523 2.418746 6.780858 7.748337 7.113328 27 C 2.472684 1.518389 6.884863 7.967431 6.912552 28 H 6.688950 6.228691 5.797465 6.240296 5.144777 29 H 4.554135 2.765963 5.165775 6.384294 4.458164 30 H 3.158255 4.347946 3.722091 4.256664 4.149933 31 H 2.172967 3.390603 7.416531 8.257462 7.821887 32 H 2.156422 2.759925 7.345529 8.362842 7.705611 33 H 2.830942 2.153519 6.784563 7.778434 6.755120 34 H 1.091063 3.404755 5.183819 5.914846 5.773489 35 H 1.088492 3.341094 5.418279 6.289878 6.087707 36 H 6.345087 4.964137 5.931132 6.830342 4.978211 37 H 5.424633 5.981564 4.788473 4.967595 4.764272 38 H 3.430205 2.193948 7.931574 9.040955 7.898015 39 O 4.599523 4.935474 2.862501 4.023948 3.311540 40 H 5.554709 5.815355 3.028409 4.051559 3.413259 41 O 4.697327 6.240755 2.772610 3.055093 4.071203 42 H 4.379386 6.187838 3.654397 3.960813 4.912865 16 17 18 19 20 16 C 0.000000 17 C 2.403575 0.000000 18 C 1.387855 1.389125 0.000000 19 H 2.143861 3.858132 3.384916 0.000000 20 H 3.856484 2.137790 3.381319 4.283495 0.000000 21 H 1.083033 3.385543 2.145212 2.467929 4.939515 22 H 3.385829 1.082889 2.147224 4.941019 2.458723 23 H 2.146231 2.146555 1.082980 4.279426 4.274086 24 H 8.746541 7.601521 8.696011 8.034179 5.591479 25 H 8.300854 6.863730 8.026396 7.992469 5.008817 26 C 8.847400 8.293982 9.092517 7.803743 6.638078 27 C 8.921212 7.989144 8.932003 8.223541 6.292449 28 H 6.115082 4.988556 5.511443 6.975871 5.130432 29 H 6.926412 5.198704 6.412462 7.096987 3.612604 30 H 5.067060 4.976694 5.386366 4.445094 4.260727 31 H 9.332082 8.946432 9.645570 8.236824 7.439888 32 H 9.529258 8.954994 9.795693 8.379542 7.168676 33 H 8.620378 7.705634 8.588741 8.076209 6.216912 34 H 7.017857 6.897617 7.454139 5.858808 5.603085 35 H 7.552461 7.383318 8.033239 6.162771 5.792742 36 H 6.921193 5.095939 6.129387 7.679240 4.455920 37 H 5.131490 4.933956 5.116407 5.388699 5.046233 38 H 9.981459 8.954912 9.943661 9.307977 7.215287 39 O 5.172266 4.638141 5.424032 4.280219 3.007183 40 H 5.094726 4.602414 5.324039 4.329845 3.209496 41 O 4.433471 5.188111 5.334478 2.582207 4.434175 42 H 5.338979 6.080499 6.257671 3.403678 5.171373 21 22 23 24 25 21 H 0.000000 22 H 4.281150 0.000000 23 H 2.472318 2.473781 0.000000 24 H 9.724931 7.823363 9.642977 0.000000 25 H 9.304542 6.908532 8.864293 1.755547 0.000000 26 C 9.657302 8.736476 10.053789 2.678269 3.413548 27 C 9.807904 8.251088 9.824439 2.147965 2.195974 28 H 6.772348 4.853292 5.775361 7.270505 5.850912 29 H 7.946188 5.079992 7.135645 3.544359 2.042863 30 H 5.758187 5.613450 6.252472 5.182794 4.780187 31 H 10.068966 9.422371 10.581244 3.729897 4.297462 32 H 10.356442 9.397313 10.789275 2.566517 3.775016 33 H 9.471095 7.940927 9.418809 3.056846 2.522146 34 H 7.722769 7.524996 8.418723 3.948485 4.288357 35 H 8.307194 8.029959 9.074334 3.378476 4.380247 36 H 7.818960 4.694911 6.535904 5.881796 4.241188 37 H 5.651832 5.326280 5.626766 6.986920 6.044941 38 H 10.879625 9.148621 10.816822 2.507002 2.610108 39 O 6.089355 5.267385 6.467311 4.886757 5.316054 40 H 5.975228 5.215836 6.320971 5.728385 6.118657 41 O 5.001536 6.159650 6.378765 6.396746 6.874775 42 H 5.862134 7.031134 7.303206 6.259437 6.942830 26 27 28 29 30 26 C 0.000000 27 C 1.532700 0.000000 28 H 7.200146 6.419099 0.000000 29 H 4.849867 3.769136 4.268714 0.000000 30 H 4.262915 4.414339 4.276756 4.282944 0.000000 31 H 1.090186 2.189698 7.449585 5.631610 4.500925 32 H 1.092505 2.148006 8.188577 5.449141 5.198039 33 H 2.166946 1.095187 5.549559 3.577468 3.937032 34 H 2.192494 3.060413 6.239701 4.870243 2.422528 35 H 2.206578 3.367718 7.577381 5.329602 3.774892 36 H 6.650279 5.526101 2.475140 2.446313 4.933771 37 H 6.213993 5.958865 2.476305 4.934500 2.459514 38 H 2.180900 1.091016 7.143760 4.395712 5.473484 39 O 5.858168 6.089951 7.516075 5.046833 4.833766 40 H 6.812621 7.019952 8.060402 5.707762 5.610205 41 O 6.205034 6.896062 7.835502 6.614073 4.288627 42 H 5.842002 6.716700 8.351772 6.953647 4.498589 31 32 33 34 35 31 H 0.000000 32 H 1.757690 0.000000 33 H 2.462003 3.048666 0.000000 34 H 2.385253 3.019995 3.045846 0.000000 35 H 2.791358 2.374701 3.876034 1.741450 0.000000 36 H 7.176276 7.450065 4.902944 6.306006 7.233193 37 H 6.297857 7.251036 5.136607 4.672269 6.179710 38 H 2.616559 2.425732 1.760787 4.049892 4.214575 39 O 6.741643 6.011561 6.452577 4.977111 4.289694 40 H 7.698655 6.935626 7.376598 5.906020 5.207477 41 O 6.746242 6.519513 7.066640 4.565271 4.205877 42 H 6.327062 6.063930 6.970115 4.286951 3.717697 36 37 38 39 40 36 H 0.000000 37 H 4.280126 0.000000 38 H 6.088940 6.876266 0.000000 39 O 6.811911 6.698883 6.991217 0.000000 40 H 7.348979 7.322552 7.903507 0.959814 0.000000 41 O 7.969294 6.223545 7.918985 2.726550 3.037850 42 H 8.459162 6.629883 7.700812 3.143425 3.561479 41 42 41 O 0.000000 42 H 0.959639 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3871546 0.2188442 0.1634164 Leave Link 202 at Tue Mar 6 14:04:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2063.5759757406 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033108040 Hartrees. Nuclear repulsion after empirical dispersion term = 2063.5726649366 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3458 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.64% GePol: Cavity surface area = 389.850 Ang**2 GePol: Cavity volume = 491.465 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151899677 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2063.5574749689 Hartrees. Leave Link 301 at Tue Mar 6 14:04:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97530. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.75D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 14:04:22 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 14:04:22 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000002 0.000038 Rot= 1.000000 -0.000005 0.000011 -0.000005 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46675356057 Leave Link 401 at Tue Mar 6 14:04:31 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1873 1325. Iteration 1 A^-1*A deviation from unit magnitude is 2.05D-14 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-14 for 1336 1270. E= -1479.00817847707 DIIS: error= 1.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00817847707 IErMin= 1 ErrMin= 1.80D-04 ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=6.04D-04 OVMax= 1.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1479.00821058191 Delta-E= -0.000032104836 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00821058191 IErMin= 2 ErrMin= 5.24D-05 ErrMax= 5.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=8.96D-05 DE=-3.21D-05 OVMax= 3.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 1.10D+00 E= -1479.00821257075 Delta-E= -0.000001988847 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00821257075 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.227D+00 0.811D+00 Coeff: -0.375D-01 0.227D+00 0.811D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=5.75D-05 DE=-1.99D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 1.13D+00 8.84D-01 E= -1479.00821266884 Delta-E= -0.000000098090 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00821266884 IErMin= 4 ErrMin= 8.44D-06 ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.113D+00 0.486D+00 0.625D+00 Coeff: 0.230D-02-0.113D+00 0.486D+00 0.625D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=3.05D-05 DE=-9.81D-08 OVMax= 5.75D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.77D-01 E= -1479.00821274471 Delta-E= -0.000000075866 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00821274471 IErMin= 5 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.541D-01 0.110D+00 0.203D+00 0.738D+00 Coeff: 0.313D-02-0.541D-01 0.110D+00 0.203D+00 0.738D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=4.67D-06 DE=-7.59D-08 OVMax= 1.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.15D-01 8.60D-01 E= -1479.00821274641 Delta-E= -0.000000001698 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00821274641 IErMin= 6 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.126D-01 0.215D-02 0.288D-01 0.309D+00 0.671D+00 Coeff: 0.112D-02-0.126D-01 0.215D-02 0.288D-01 0.309D+00 0.671D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=2.57D-06 DE=-1.70D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.12D+00 1.10D+00 7.16D-01 9.08D-01 CP: 8.79D-01 E= -1479.00821274662 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00821274662 IErMin= 7 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-04 0.353D-02-0.155D-01-0.191D-01 0.890D-02 0.238D+00 Coeff-Com: 0.785D+00 Coeff: -0.479D-04 0.353D-02-0.155D-01-0.191D-01 0.890D-02 0.238D+00 Coeff: 0.785D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=7.29D-07 DE=-2.08D-10 OVMax= 1.77D-06 Error on total polarization charges = 0.00932 SCF Done: E(RM062X) = -1479.00821275 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0036 KE= 1.473737652124D+03 PE=-7.606717563330D+03 EE= 2.590414223490D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Tue Mar 6 14:19:01 2018, MaxMem= 3087007744 cpu: 10379.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 14:19:01 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.42301565D+02 Leave Link 801 at Tue Mar 6 14:19:01 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 14:19:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 14:19:01 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 14:19:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 14:19:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97530. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 14:19:24 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 14:19:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 14:24:15 2018, MaxMem= 3087007744 cpu: 3487.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.08042241D-01-1.76554236D-01 1.66613591D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008373 -0.000118893 -0.000120083 2 6 -0.000077767 0.000024493 -0.000042885 3 6 -0.000303545 0.000211579 -0.000057999 4 6 0.000054467 -0.000091613 -0.000051213 5 6 -0.000375866 0.000307796 -0.000046192 6 6 -0.000004458 0.000001191 -0.000037797 7 6 -0.000238209 0.000191690 -0.000049144 8 8 -0.000003963 -0.000055669 -0.000124493 9 14 0.000073143 0.000016454 0.000001110 10 1 0.000003240 -0.000005565 -0.000007583 11 6 0.000021393 -0.000038456 -0.000053523 12 6 0.000029291 -0.000066838 0.000081763 13 6 0.000092319 -0.000042120 0.000041414 14 6 0.000048917 0.000028224 0.000013130 15 6 0.000161092 -0.000141105 0.000085854 16 6 0.000082047 0.000003402 0.000034514 17 6 0.000202208 -0.000174446 0.000111751 18 6 0.000156837 -0.000103468 0.000081709 19 1 0.000000346 0.000010457 -0.000000946 20 1 0.000015285 -0.000014413 0.000008034 21 1 0.000004684 0.000005663 0.000000825 22 1 0.000020817 -0.000023099 0.000011259 23 1 0.000015216 -0.000010816 0.000007795 24 1 0.000010761 -0.000002129 0.000011824 25 1 -0.000002359 -0.000012253 0.000013487 26 6 0.000028358 -0.000029296 -0.000026996 27 6 -0.000008850 -0.000086224 0.000059128 28 1 -0.000025489 0.000021261 -0.000005256 29 1 -0.000037009 0.000022943 -0.000005960 30 1 0.000023715 -0.000015154 -0.000000325 31 1 0.000001458 -0.000002600 -0.000007174 32 1 0.000005515 0.000002481 0.000000715 33 1 -0.000007091 -0.000009785 0.000002258 34 1 0.000001050 -0.000003885 -0.000005745 35 1 0.000002930 -0.000002753 -0.000005200 36 1 -0.000053318 0.000032372 -0.000009314 37 1 0.000011210 -0.000005333 -0.000003065 38 1 -0.000000053 -0.000008111 0.000010425 39 8 0.000074520 0.000054156 0.000078377 40 1 0.000013556 0.000002322 0.000014277 41 8 -0.000020196 0.000117559 -0.000006766 42 1 -0.000004574 0.000009980 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375866 RMS 0.000080890 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 14:24:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt316 Step number 1 out of a maximum of 300 Point Number: 316 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454056 -0.328889 -1.301625 2 6 1.501063 -0.365163 0.529003 3 6 2.299445 0.514900 1.256202 4 6 0.735753 -1.302986 1.221476 5 6 2.338214 0.454132 2.643000 6 6 0.794745 -1.381505 2.604451 7 6 1.596496 -0.502467 3.319428 8 8 -0.329889 -0.545035 -1.281565 9 14 -1.632232 0.391564 -1.307538 10 1 1.196029 0.917766 -1.890231 11 6 1.521214 -1.979231 -2.135002 12 6 3.322708 -0.151559 -1.581997 13 6 -2.254647 0.921709 0.362644 14 6 -3.441089 0.422440 0.904128 15 6 -1.521219 1.840885 1.119292 16 6 -3.882878 0.829143 2.156741 17 6 -1.956294 2.250162 2.371563 18 6 -3.141075 1.743952 2.890901 19 1 -4.026455 -0.287977 0.332578 20 1 -0.593883 2.244304 0.724157 21 1 -4.807236 0.433945 2.559657 22 1 -1.373688 2.962243 2.942667 23 1 -3.484813 2.063172 3.867010 24 1 3.434964 0.245809 -2.598349 25 1 3.824323 0.544928 -0.912860 26 6 2.961510 -2.385309 -2.436529 27 6 3.881767 -1.562259 -1.528298 28 1 1.634611 -0.556433 4.399892 29 1 2.884798 1.270122 0.749872 30 1 0.076823 -1.962999 0.673564 31 1 3.104934 -3.457633 -2.302161 32 1 3.199834 -2.154006 -3.477331 33 1 3.833960 -1.943637 -0.502773 34 1 1.027137 -2.662173 -1.442257 35 1 0.881769 -1.927265 -3.014334 36 1 2.952564 1.155786 3.192571 37 1 0.201609 -2.122495 3.124728 38 1 4.921718 -1.629419 -1.851262 39 8 -1.202698 1.726754 -2.174917 40 1 -1.843627 2.439415 -2.225577 41 8 -2.899891 -0.398986 -1.988268 42 1 -2.701796 -0.980821 -2.725244 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.06592 # OF POINTS ALONG THE PATH = 316 # OF STEPS = 1 Calculating another point on the path. Point Number317 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 14:24:15 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454110 -0.329715 -1.302455 2 6 0 1.499581 -0.364817 0.528126 3 6 0 2.294145 0.518739 1.255226 4 6 0 0.736711 -1.304591 1.220575 5 6 0 2.331479 0.459585 2.642130 6 6 0 0.794507 -1.381573 2.603688 7 6 0 1.592337 -0.498959 3.318657 8 8 0 -0.329925 -0.545797 -1.283227 9 14 0 -1.631679 0.391696 -1.307531 10 1 0 1.196685 0.916655 -1.891869 11 6 0 1.521600 -1.979918 -2.135952 12 6 0 3.323214 -0.152768 -1.580534 13 6 0 -2.253036 0.920962 0.363346 14 6 0 -3.440195 0.422921 0.904381 15 6 0 -1.518316 1.838438 1.120814 16 6 0 -3.881410 0.829139 2.157355 17 6 0 -1.952708 2.247076 2.373530 18 6 0 -3.138230 1.742110 2.892402 19 1 0 -4.026589 -0.286118 0.332179 20 1 0 -0.590503 2.241045 0.725967 21 1 0 -4.806376 0.434958 2.559872 22 1 0 -1.369026 2.957734 2.945308 23 1 0 -3.481486 2.060891 3.868824 24 1 0 3.437288 0.245534 -2.596305 25 1 0 3.824087 0.542690 -0.909748 26 6 0 2.962013 -2.385833 -2.436991 27 6 0 3.881611 -1.563773 -1.527238 28 1 0 1.629381 -0.551674 4.399219 29 1 0 2.877422 1.275406 0.748570 30 1 0 0.080542 -1.967322 0.672594 31 1 0 3.105246 -3.458312 -2.303644 32 1 0 3.201056 -2.153448 -3.477390 33 1 0 3.832492 -1.945845 -0.502029 34 1 0 1.027362 -2.663022 -1.443474 35 1 0 0.882393 -1.927865 -3.015449 36 1 0 2.942659 1.163984 3.191725 37 1 0 0.203429 -2.124120 3.124086 38 1 0 4.921903 -1.631115 -1.849067 39 8 0 -1.201638 1.727418 -2.173869 40 1 0 -1.841681 2.441002 -2.222681 41 8 0 -2.900177 -0.397415 -1.988355 42 1 0 -2.702742 -0.978847 -2.725825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831482 0.000000 3 C 2.822635 1.393083 0.000000 4 C 2.798343 1.394500 2.398194 0.000000 5 C 4.117344 2.416756 1.388666 2.770636 0.000000 6 C 4.098712 2.416378 2.771002 1.386460 2.398672 7 C 4.626276 2.795293 2.405408 2.404805 1.386660 8 O 1.797177 2.580861 3.802990 2.825332 4.847917 9 Si 3.168998 3.707658 4.689985 3.857198 5.595627 10 H 1.402538 2.755048 3.356630 3.851339 4.696149 11 C 1.849984 3.115501 4.282547 3.512604 5.425601 12 C 1.897942 2.795898 3.090540 3.982825 4.380571 13 C 4.252295 3.970202 4.651246 3.824462 5.140380 14 C 5.421330 5.016322 5.745862 4.531095 6.027715 15 C 4.405501 3.783294 4.036648 3.869590 4.363091 16 C 6.463823 5.747607 6.248814 5.172756 6.242722 17 C 5.635524 4.705933 4.719483 4.601807 4.649896 18 C 6.555827 5.615891 5.804109 5.205052 5.623631 19 H 5.719440 5.530202 6.438283 4.951319 6.805658 20 H 3.860537 3.346357 3.401124 3.818071 3.922150 21 H 7.395673 6.673284 7.219869 5.962010 7.138371 22 H 6.068024 5.011090 4.714223 5.057297 4.475087 23 H 7.537720 6.469571 6.524342 6.011063 6.153009 24 H 2.436792 3.726836 4.026874 4.925908 5.358156 25 H 2.555798 2.879997 2.651115 4.181221 3.853651 26 C 2.790799 3.874936 4.745003 4.415748 5.855889 27 C 2.732433 3.366910 3.820866 4.184261 4.886769 28 H 5.708685 3.877774 3.387091 3.386374 2.145449 29 H 2.967985 2.153456 1.081414 3.385530 2.132882 30 H 2.910200 2.145358 3.379349 1.081690 3.851710 31 H 3.676513 4.490745 5.398183 4.761154 6.356832 32 H 3.332891 4.705143 5.510057 5.372562 6.710635 33 H 2.984838 3.000557 3.395385 3.600337 4.233777 34 H 2.376199 3.064627 4.360198 3.004491 5.305050 35 H 2.411492 3.921857 5.120311 4.284109 6.309356 36 H 4.964330 3.393298 2.141714 3.852986 1.082485 37 H 4.937445 3.393253 3.853367 2.139947 3.381777 38 H 3.744064 4.355094 4.600394 5.200495 5.590364 39 O 3.470468 4.356007 5.043817 4.946970 6.106075 40 H 4.402945 5.157867 5.735503 5.703822 6.708775 41 O 4.408499 5.068689 6.192023 4.934284 7.038897 42 H 4.441484 5.350210 6.562044 5.245000 7.498494 6 7 8 9 10 6 C 0.000000 7 C 1.388064 0.000000 8 O 4.131704 4.987446 0.000000 9 Si 4.932392 5.708691 1.604383 0.000000 10 H 5.064942 5.413878 2.199943 2.935417 0.000000 11 C 4.832274 5.652522 2.492386 4.031624 2.924941 12 C 5.041035 5.207480 3.686229 4.992187 2.400566 13 C 4.428128 5.053408 2.925907 1.859579 4.121478 14 C 4.906786 5.657294 3.924006 2.857317 5.437228 15 C 4.232793 4.468792 3.588351 2.828917 4.158987 16 C 5.191403 5.751033 5.132358 4.154285 6.495455 17 C 4.557111 4.582720 4.879082 4.134695 5.466473 18 C 5.030624 5.251890 5.527836 4.661839 6.508618 19 H 5.440840 6.366842 4.042560 2.980549 5.803072 20 H 4.308997 4.358262 3.445468 2.939260 3.435275 21 H 5.888259 6.510874 5.980794 5.003736 7.489110 22 H 4.860779 4.567033 5.588825 4.973950 5.843557 23 H 5.633404 5.709571 6.578053 5.744793 7.508671 24 H 6.055716 6.240584 4.067220 5.232277 2.442731 25 H 5.022488 4.893378 4.310465 5.472332 2.829780 26 C 5.578088 6.209974 3.943825 5.485649 3.784172 27 C 5.160228 5.464183 4.339684 5.853930 3.673460 28 H 2.147017 1.082482 6.010750 6.640139 6.474643 29 H 3.852212 3.377153 4.210945 5.033933 3.150476 30 H 2.140554 3.382789 2.452438 3.523855 4.017407 31 H 5.808121 6.531227 4.617835 6.184921 4.790876 32 H 6.585346 7.177155 4.457210 5.877191 3.994610 33 H 4.381008 4.659336 4.460507 5.997507 4.131953 34 H 4.251571 5.261203 2.520030 4.052194 3.611622 35 H 5.646314 6.531974 2.525950 3.823337 3.074493 36 H 3.382338 2.145894 5.801582 6.462530 5.380755 37 H 1.082388 2.146643 4.711685 5.416288 5.949174 38 H 6.076570 6.250853 5.392568 6.880004 4.513337 39 O 6.039493 6.552166 2.592418 1.649130 2.547315 40 H 6.697418 7.151383 3.476916 2.254164 3.415368 41 O 5.975460 6.953947 2.669348 1.641739 4.303530 42 H 6.387226 7.430596 2.810495 2.244354 4.415195 11 12 13 14 15 11 C 0.000000 12 C 2.625410 0.000000 13 C 5.376752 6.002176 0.000000 14 C 6.295766 7.228411 1.396464 0.000000 15 C 5.867491 5.890890 1.398333 2.396696 0.000000 16 C 7.450893 8.175730 2.424563 1.389110 2.770797 17 C 7.090397 7.016354 2.426854 2.774628 1.387437 18 C 7.800759 8.083809 2.802495 2.404926 2.402483 19 H 6.304207 7.595778 2.145578 1.083517 3.380402 20 H 5.519790 5.134926 2.153631 3.384989 1.085741 21 H 8.241703 9.142133 3.403010 2.146449 3.853827 22 H 7.652145 7.223267 3.405355 3.857512 2.145668 23 H 8.798655 8.994427 3.885474 3.387118 3.384535 24 H 2.972276 1.097018 6.449459 7.719200 6.396275 25 H 3.628853 1.088342 6.220553 7.488339 5.860326 26 C 1.526493 2.418794 6.780376 7.748686 7.111665 27 C 2.472522 1.518415 6.883466 7.966717 6.909879 28 H 6.690289 6.227812 5.790517 6.234127 5.135034 29 H 4.555859 2.768236 5.157095 6.376778 4.447256 30 H 3.156697 4.345585 3.726043 4.261758 4.152235 31 H 2.172949 3.390726 7.416337 8.258220 7.820473 32 H 2.156419 2.759657 7.345091 8.363242 7.703967 33 H 2.830386 2.153523 6.782411 7.776954 6.751708 34 H 1.091067 3.404569 5.183680 5.915618 5.772278 35 H 1.088489 3.341790 5.418762 6.290949 6.087456 36 H 6.347257 4.965190 5.920645 6.820700 4.964258 37 H 5.424608 5.979359 4.788364 4.968954 4.762286 38 H 3.430165 2.193953 7.930171 9.040201 7.895215 39 O 4.600195 4.935729 2.862388 4.023490 3.311728 40 H 5.555512 5.815164 3.027750 4.050483 3.412712 41 O 4.698746 6.241535 2.772617 3.054913 4.071303 42 H 4.381228 6.189204 3.654379 3.960706 4.912901 16 17 18 19 20 16 C 0.000000 17 C 2.403574 0.000000 18 C 1.387849 1.389129 0.000000 19 H 2.143862 3.858130 3.384912 0.000000 20 H 3.856478 2.137780 3.381314 4.283492 0.000000 21 H 1.083032 3.385545 2.145211 2.467921 4.939508 22 H 3.385832 1.082889 2.147236 4.941018 2.458702 23 H 2.146223 2.146562 1.082980 4.279421 4.274083 24 H 8.746498 7.599836 8.695003 8.035430 5.589514 25 H 8.298426 6.859754 8.023018 7.991397 5.004856 26 C 8.847401 8.292131 9.091496 7.804976 6.635711 27 C 8.920020 7.986104 8.929739 8.223713 6.289148 28 H 6.107489 4.976724 5.501096 6.971466 5.120541 29 H 6.918501 5.187948 6.403273 7.090635 3.599928 30 H 5.071664 4.978799 5.389613 4.450938 4.261865 31 H 9.332530 8.944848 9.644909 8.238534 7.437726 32 H 9.529297 8.953165 9.794701 8.380847 7.166289 33 H 8.618419 7.701816 8.585694 8.075627 6.212963 34 H 7.018348 6.896333 7.453668 5.860464 5.601235 35 H 7.553330 7.383023 8.033482 6.164418 5.792014 36 H 6.910135 5.080074 6.115639 7.671389 4.441087 37 H 5.132467 4.931493 5.115476 5.391293 5.043408 38 H 9.980110 8.951591 9.941123 9.308188 7.211869 39 O 5.171807 4.638210 5.423809 4.279597 3.007714 40 H 5.093458 4.601640 5.322927 4.328777 3.209354 41 O 4.433302 5.188167 5.334419 2.581874 4.434367 42 H 5.338869 6.080506 6.257614 3.403503 5.171473 21 22 23 24 25 21 H 0.000000 22 H 4.281160 0.000000 23 H 2.472315 2.473802 0.000000 24 H 9.725227 7.820880 9.641724 0.000000 25 H 9.302406 6.903791 8.860648 1.755673 0.000000 26 C 9.657813 8.733885 10.052627 2.678686 3.413486 27 C 9.807166 8.247235 9.821958 2.148004 2.195857 28 H 6.765767 4.839447 5.764354 7.269211 5.848034 29 H 7.939013 5.068354 7.126618 3.544330 2.045255 30 H 5.763222 5.614504 6.255431 5.181715 4.776829 31 H 10.070010 9.419992 10.580453 3.730198 4.297405 32 H 10.356995 9.394726 10.788136 2.566560 3.774932 33 H 9.469609 7.936310 9.415549 3.056848 2.521728 34 H 7.723779 7.523096 8.418169 3.949235 4.287554 35 H 8.308383 8.029234 9.074515 3.380360 4.380774 36 H 7.808857 4.676419 6.521698 5.881284 4.240874 37 H 5.653791 5.322576 5.625615 6.985412 6.040932 38 H 10.878732 9.144362 10.813979 2.506842 2.610162 39 O 6.088751 5.267605 6.467074 4.888155 5.315966 40 H 5.973813 5.215220 6.319800 5.729502 6.117869 41 O 5.001281 6.159747 6.378693 6.398942 6.874804 42 H 5.861972 7.031161 7.303139 6.262257 6.943538 26 27 28 29 30 26 C 0.000000 27 C 1.532675 0.000000 28 H 7.202348 6.420263 0.000000 29 H 4.853825 3.774736 4.268848 0.000000 30 H 4.259993 4.410242 4.276763 4.282942 0.000000 31 H 1.090188 2.189709 7.453529 5.637020 4.497763 32 H 1.092508 2.148014 8.190044 5.451652 5.195634 33 H 2.166887 1.095191 5.551545 3.585054 3.931581 34 H 2.192437 3.059755 6.241577 4.872267 2.420374 35 H 2.206619 3.367884 7.578206 5.330002 3.774411 36 H 6.654624 5.530904 2.475120 2.446565 4.933843 37 H 6.213200 5.956327 2.476266 4.934582 2.459573 38 H 2.180922 1.091016 7.144717 4.401759 5.469057 39 O 5.858673 6.090114 7.510953 5.038223 4.837089 40 H 6.813203 7.019825 8.053195 5.697095 5.613455 41 O 6.206476 6.896787 7.832101 6.608309 4.293011 42 H 5.844013 6.718070 8.349613 6.949195 4.502556 31 32 33 34 35 31 H 0.000000 32 H 1.757706 0.000000 33 H 2.462165 3.048701 0.000000 34 H 2.385368 3.020170 3.044571 0.000000 35 H 2.791059 2.374968 3.875653 1.741429 0.000000 36 H 7.182697 7.453135 4.909854 6.308677 7.234172 37 H 6.297687 7.250249 5.133283 4.672460 6.180081 38 H 2.616397 2.426022 1.760791 4.049294 4.214991 39 O 6.742246 6.011988 6.452160 4.977738 4.290983 40 H 7.699386 6.936315 7.375724 5.906744 5.209229 41 O 6.747859 6.521190 7.066515 4.566775 4.207735 42 H 6.329195 6.066249 6.970627 4.288887 3.719908 36 37 38 39 40 36 H 0.000000 37 H 4.280139 0.000000 38 H 6.094225 6.873086 0.000000 39 O 6.803106 6.699021 6.991637 0.000000 40 H 7.337335 7.321935 7.903657 0.959813 0.000000 41 O 7.963036 6.225025 7.919997 2.726603 3.038409 42 H 8.454566 6.631662 7.702557 3.143540 3.562295 41 42 41 O 0.000000 42 H 0.959638 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3873431 0.2189518 0.1635048 Leave Link 202 at Tue Mar 6 14:24:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2063.8457936895 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033113556 Hartrees. Nuclear repulsion after empirical dispersion term = 2063.8424823339 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3456 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.56% GePol: Cavity surface area = 389.722 Ang**2 GePol: Cavity volume = 491.451 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151860181 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2063.8272963159 Hartrees. Leave Link 301 at Tue Mar 6 14:24:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97538. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.74D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 14:24:19 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 14:24:19 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000002 0.000039 Rot= 1.000000 -0.000008 0.000012 -0.000003 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46676142083 Leave Link 401 at Tue Mar 6 14:24:28 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1809 193. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 6.65D-14 for 1296 1270. E= -1479.00820960826 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00820960826 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=6.13D-04 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 E= -1479.00824118428 Delta-E= -0.000031576021 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00824118428 IErMin= 2 ErrMin= 5.18D-05 ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=8.88D-05 DE=-3.16D-05 OVMax= 3.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 1.09D+00 E= -1479.00824313739 Delta-E= -0.000001953113 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00824313739 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.231D+00 0.807D+00 Coeff: -0.379D-01 0.231D+00 0.807D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=5.80D-05 DE=-1.95D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.10D-07 CP: 1.00D+00 1.13D+00 8.79D-01 E= -1479.00824323482 Delta-E= -0.000000097431 Rises=F Damp=F DIIS: error= 8.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00824323482 IErMin= 4 ErrMin= 8.22D-06 ErrMax= 8.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-02-0.113D+00 0.483D+00 0.628D+00 Coeff: 0.231D-02-0.113D+00 0.483D+00 0.628D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=3.03D-05 DE=-9.74D-08 OVMax= 5.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.12D+00 1.07D+00 6.81D-01 E= -1479.00824330933 Delta-E= -0.000000074507 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00824330933 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 8.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.542D-01 0.110D+00 0.204D+00 0.737D+00 Coeff: 0.313D-02-0.542D-01 0.110D+00 0.204D+00 0.737D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.29D-08 MaxDP=4.90D-06 DE=-7.45D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.15D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.18D-01 8.59D-01 E= -1479.00824331103 Delta-E= -0.000000001704 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00824331103 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.127D-01 0.221D-02 0.287D-01 0.310D+00 0.671D+00 Coeff: 0.112D-02-0.127D-01 0.221D-02 0.287D-01 0.310D+00 0.671D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=2.65D-06 DE=-1.70D-09 OVMax= 3.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.20D-01 9.07D-01 CP: 8.75D-01 E= -1479.00824331132 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00824331132 IErMin= 7 ErrMin= 1.32D-07 ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-04 0.353D-02-0.155D-01-0.192D-01 0.914D-02 0.238D+00 Coeff-Com: 0.784D+00 Coeff: -0.476D-04 0.353D-02-0.155D-01-0.192D-01 0.914D-02 0.238D+00 Coeff: 0.784D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.75D-09 MaxDP=7.43D-07 DE=-2.85D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00932 SCF Done: E(RM062X) = -1479.00824331 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737659146D+03 PE=-7.607257505062D+03 EE= 2.590684306289D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Tue Mar 6 14:39:05 2018, MaxMem= 3087007744 cpu: 10466.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 14:39:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41473183D+02 Leave Link 801 at Tue Mar 6 14:39:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 14:39:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 14:39:06 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 14:39:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 14:39:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97538. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 14:39:28 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 14:39:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 14:44:20 2018, MaxMem= 3087007744 cpu: 3496.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.08214323D-01-1.76544267D-01 1.67148409D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008521 -0.000117418 -0.000118718 2 6 -0.000076231 0.000023252 -0.000042330 3 6 -0.000297503 0.000204082 -0.000057140 4 6 0.000050832 -0.000088657 -0.000050547 5 6 -0.000369690 0.000298817 -0.000045316 6 6 -0.000009369 0.000003386 -0.000037778 7 6 -0.000239648 0.000187995 -0.000049020 8 8 -0.000004542 -0.000054538 -0.000123585 9 14 0.000072482 0.000019070 0.000000013 10 1 0.000003205 -0.000005527 -0.000007459 11 6 0.000021461 -0.000037959 -0.000053030 12 6 0.000028655 -0.000065801 0.000080151 13 6 0.000090513 -0.000039302 0.000039589 14 6 0.000050137 0.000026339 0.000014955 15 6 0.000156335 -0.000134441 0.000081495 16 6 0.000084722 -0.000000268 0.000036458 17 6 0.000200060 -0.000170578 0.000109090 18 6 0.000158018 -0.000104804 0.000083121 19 1 0.000000395 0.000009796 -0.000000772 20 1 0.000014398 -0.000013661 0.000007626 21 1 0.000004766 0.000004897 0.000001283 22 1 0.000020654 -0.000022366 0.000011019 23 1 0.000015483 -0.000011160 0.000007908 24 1 0.000010570 -0.000002098 0.000011515 25 1 -0.000002317 -0.000012018 0.000013245 26 6 0.000028620 -0.000029087 -0.000025616 27 6 -0.000008547 -0.000084560 0.000058998 28 1 -0.000025661 0.000020830 -0.000005361 29 1 -0.000035922 0.000022366 -0.000005813 30 1 0.000023228 -0.000014328 -0.000000194 31 1 0.000001494 -0.000002636 -0.000006902 32 1 0.000005545 0.000002370 0.000000735 33 1 -0.000006993 -0.000009546 0.000002326 34 1 0.000001000 -0.000003830 -0.000005727 35 1 0.000002995 -0.000002697 -0.000005209 36 1 -0.000052164 0.000031407 -0.000009090 37 1 0.000010208 -0.000005003 -0.000002904 38 1 -0.000000062 -0.000007949 0.000010374 39 8 0.000075341 0.000055045 0.000077398 40 1 0.000013724 0.000002312 0.000014214 41 8 -0.000020203 0.000118466 -0.000007009 42 1 -0.000004512 0.000009800 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369690 RMS 0.000079547 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 14:44:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt317 Step number 1 out of a maximum of 300 Point Number: 317 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454110 -0.329715 -1.302455 2 6 1.499581 -0.364817 0.528126 3 6 2.294145 0.518739 1.255226 4 6 0.736711 -1.304591 1.220575 5 6 2.331479 0.459585 2.642130 6 6 0.794507 -1.381573 2.603688 7 6 1.592337 -0.498959 3.318657 8 8 -0.329925 -0.545797 -1.283227 9 14 -1.631679 0.391696 -1.307531 10 1 1.196685 0.916655 -1.891869 11 6 1.521600 -1.979918 -2.135952 12 6 3.323214 -0.152768 -1.580534 13 6 -2.253036 0.920962 0.363346 14 6 -3.440195 0.422921 0.904381 15 6 -1.518316 1.838438 1.120814 16 6 -3.881410 0.829139 2.157355 17 6 -1.952708 2.247076 2.373530 18 6 -3.138230 1.742110 2.892402 19 1 -4.026589 -0.286118 0.332179 20 1 -0.590503 2.241045 0.725967 21 1 -4.806376 0.434958 2.559872 22 1 -1.369026 2.957734 2.945308 23 1 -3.481486 2.060891 3.868824 24 1 3.437288 0.245534 -2.596305 25 1 3.824087 0.542690 -0.909748 26 6 2.962013 -2.385833 -2.436991 27 6 3.881611 -1.563773 -1.527238 28 1 1.629381 -0.551674 4.399219 29 1 2.877422 1.275406 0.748570 30 1 0.080542 -1.967322 0.672594 31 1 3.105246 -3.458312 -2.303644 32 1 3.201056 -2.153448 -3.477390 33 1 3.832492 -1.945845 -0.502029 34 1 1.027362 -2.663022 -1.443474 35 1 0.882393 -1.927865 -3.015449 36 1 2.942659 1.163984 3.191725 37 1 0.203429 -2.124120 3.124086 38 1 4.921903 -1.631115 -1.849067 39 8 -1.201638 1.727418 -2.173869 40 1 -1.841681 2.441002 -2.222681 41 8 -2.900177 -0.397415 -1.988355 42 1 -2.702742 -0.978847 -2.725825 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.17743 # OF POINTS ALONG THE PATH = 317 # OF STEPS = 1 Calculating another point on the path. Point Number318 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 14:44:20 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454167 -0.330545 -1.303291 2 6 0 1.498098 -0.364486 0.527243 3 6 0 2.288864 0.522514 1.254253 4 6 0 0.737622 -1.306167 1.219663 5 6 0 2.324730 0.464973 2.641261 6 6 0 0.794170 -1.381600 2.602914 7 6 0 1.588087 -0.495451 3.317880 8 8 0 -0.329970 -0.546554 -1.284906 9 14 0 -1.631120 0.391852 -1.307533 10 1 0 1.197347 0.915539 -1.893510 11 6 0 1.521991 -1.980608 -2.136910 12 6 0 3.323718 -0.153982 -1.579072 13 6 0 -2.251431 0.920246 0.364030 14 6 0 -3.439256 0.423368 0.904669 15 6 0 -1.515456 1.836071 1.122283 16 6 0 -3.879861 0.829065 2.158028 17 6 0 -1.949107 2.244005 2.375486 18 6 0 -3.135308 1.740206 2.893947 19 1 0 -4.026663 -0.284319 0.331838 20 1 0 -0.587234 2.237957 0.727666 21 1 0 -4.805397 0.435855 2.560182 22 1 0 -1.364355 2.953256 2.947918 23 1 0 -3.478044 2.058500 3.870710 24 1 0 3.439613 0.245245 -2.594262 25 1 0 3.823845 0.540450 -0.906645 26 6 0 2.962526 -2.386364 -2.437437 27 6 0 3.881456 -1.565289 -1.526163 28 1 0 1.624016 -0.546905 4.398541 29 1 0 2.870104 1.280596 0.747284 30 1 0 0.084209 -1.971581 0.671606 31 1 0 3.105566 -3.458996 -2.305099 32 1 0 3.202301 -2.152909 -3.477432 33 1 0 3.831012 -1.948043 -0.501269 34 1 0 1.027577 -2.663873 -1.444710 35 1 0 0.883040 -1.928461 -3.016583 36 1 0 2.932752 1.172080 3.190882 37 1 0 0.205101 -2.125659 3.123430 38 1 0 4.922090 -1.632817 -1.846846 39 8 0 -1.200546 1.728106 -2.172814 40 1 0 -1.839679 2.442631 -2.219750 41 8 0 -2.900466 -0.395802 -1.988452 42 1 0 -2.703696 -0.976853 -2.726399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831376 0.000000 3 C 2.822315 1.393062 0.000000 4 C 2.798316 1.394465 2.398254 0.000000 5 C 4.117065 2.416691 1.388665 2.770702 0.000000 6 C 4.098629 2.416288 2.771037 1.386460 2.398732 7 C 4.626051 2.795157 2.405389 2.404800 1.386676 8 O 1.797260 2.580478 3.801121 2.826593 4.846174 9 Si 3.168733 3.705462 4.684665 3.857579 5.589907 10 H 1.402512 2.754807 3.354741 3.852164 4.694481 11 C 1.849926 3.116108 4.284121 3.512362 5.427354 12 C 1.898012 2.795311 3.091327 3.980998 4.380901 13 C 4.251576 3.966881 4.643809 3.824063 5.131696 14 C 5.421168 5.014043 5.739633 4.531756 6.020051 15 C 4.404123 3.778628 4.026871 3.867751 4.351348 16 C 6.463535 5.745126 6.242111 5.173093 6.234022 17 C 5.634180 4.701430 4.709680 4.599799 4.636946 18 C 6.555006 5.612439 5.795948 5.204152 5.612672 19 H 5.719728 5.528797 6.433328 4.952859 6.799637 20 H 3.858666 3.340881 3.389981 3.815509 3.909584 21 H 7.395671 6.671390 7.213979 5.962943 7.130648 22 H 6.066317 5.006068 4.703511 5.054488 4.460374 23 H 7.536879 6.466191 6.516313 6.010064 6.141910 24 H 2.437239 3.726265 4.026434 4.924801 5.357420 25 H 2.555647 2.878201 2.650654 4.178032 3.852360 26 C 2.790667 3.875806 4.748049 4.414907 5.859188 27 C 2.732397 3.367313 3.824393 4.182152 4.890070 28 H 5.708463 3.877638 3.387067 3.386360 2.145444 29 H 2.967408 2.153396 1.081456 3.385553 2.133032 30 H 2.910327 2.145386 3.379422 1.081708 3.851788 31 H 3.676676 4.492451 5.402630 4.760860 6.361896 32 H 3.332247 4.705336 5.511905 5.371622 6.712812 33 H 2.984784 3.001330 3.400549 3.597593 4.238753 34 H 2.376215 3.065480 4.362144 3.004384 5.307300 35 H 2.411409 3.922119 5.120904 4.284178 6.310167 36 H 4.964040 3.393264 2.141743 3.853052 1.082485 37 H 4.937455 3.393193 3.853402 2.139970 3.381817 38 H 3.744042 4.355305 4.603927 5.198072 5.593756 39 O 3.470103 4.353381 5.037283 4.946939 6.099048 40 H 4.402252 5.154283 5.727164 5.703115 6.699467 41 O 4.408689 5.067255 6.187697 4.935226 7.034050 42 H 4.441934 5.349416 6.558913 5.246191 7.495045 6 7 8 9 10 6 C 0.000000 7 C 1.388070 0.000000 8 O 4.132329 4.986701 0.000000 9 Si 4.931405 5.704825 1.604402 0.000000 10 H 5.065296 5.413146 2.200184 2.935616 0.000000 11 C 4.832646 5.653741 2.492425 4.032187 2.924432 12 C 5.039312 5.206645 3.686473 4.992203 2.400875 13 C 4.425696 5.046912 2.926176 1.859599 4.121962 14 C 4.905491 5.651724 3.924620 2.857304 5.437841 15 C 4.228480 4.459665 3.588430 2.828984 4.159529 16 C 5.189560 5.744393 5.133016 4.154288 6.496190 17 C 4.552175 4.572139 4.879271 4.134757 5.467112 18 C 5.027044 5.242932 5.528291 4.661875 6.509356 19 H 5.440795 6.362895 4.043287 2.980498 5.803629 20 H 4.304186 4.348878 3.445305 2.939360 3.435706 21 H 5.887285 6.505234 5.981578 5.003718 7.489886 22 H 4.854815 4.554927 5.588865 4.974014 5.844145 23 H 5.629690 5.700348 6.578530 5.744828 7.509452 24 H 6.054390 6.239407 4.068306 5.233498 2.442971 25 H 5.018985 4.890635 4.310317 5.471693 2.830740 26 C 5.578213 6.211949 3.943826 5.486050 3.783422 27 C 5.158910 5.465239 4.339601 5.853775 3.673404 28 H 2.147005 1.082482 6.009960 6.635996 6.473846 29 H 3.852292 3.377259 4.208176 5.027241 3.147249 30 H 2.140579 3.382806 2.455644 3.527769 4.019248 31 H 5.809193 6.534772 4.618011 6.185496 4.790331 32 H 6.585182 7.178378 4.456960 5.877604 3.992997 33 H 4.379409 4.661184 4.460049 5.996670 4.132146 34 H 4.252289 5.262935 2.520220 4.052769 3.611430 35 H 5.646743 6.532689 2.525820 3.824356 3.073828 36 H 3.382383 2.145906 5.799287 6.455495 5.378521 37 H 1.082388 2.146634 4.713099 5.416918 5.950052 38 H 6.074801 6.251686 5.392576 6.880022 4.513315 39 O 6.037942 6.547396 2.592366 1.649146 2.547187 40 H 6.694774 7.144735 3.476834 2.254181 3.414962 41 O 5.975181 6.950841 2.669299 1.641734 4.303568 42 H 6.387525 7.428624 2.810273 2.244316 4.415086 11 12 13 14 15 11 C 0.000000 12 C 2.625637 0.000000 13 C 5.376650 6.000992 0.000000 14 C 6.296369 7.227733 1.396462 0.000000 15 C 5.866468 5.888568 1.398335 2.396684 0.000000 16 C 7.451225 8.174586 2.424568 1.389112 2.770784 17 C 7.089258 7.013669 2.426869 2.774629 1.387437 18 C 7.800282 8.081761 2.802508 2.404927 2.402479 19 H 6.305527 7.595832 2.145568 1.083514 3.380387 20 H 5.518234 5.132052 2.153635 3.384980 1.085740 21 H 8.242439 9.141327 3.403008 2.146444 3.853813 22 H 7.650456 7.219875 3.405365 3.857514 2.145665 23 H 8.798082 8.992173 3.885487 3.387117 3.384536 24 H 2.973359 1.097007 6.449427 7.719656 6.395009 25 H 3.628748 1.088357 6.218347 7.486468 5.856903 26 C 1.526465 2.418839 6.779914 7.749005 7.110055 27 C 2.472362 1.518440 6.882079 7.965960 6.907255 28 H 6.691638 6.226976 5.783502 6.227784 5.125302 29 H 4.557569 2.770507 5.148481 6.369273 4.436475 30 H 3.155163 4.343229 3.729944 4.266721 4.154546 31 H 2.172931 3.390845 7.416160 8.258938 7.819113 32 H 2.156416 2.759388 7.344679 8.363629 7.702374 33 H 2.829834 2.153524 6.780261 7.775413 6.748345 34 H 1.091071 3.404390 5.183564 5.916353 5.771131 35 H 1.088487 3.342473 5.419279 6.292023 6.087257 36 H 6.349414 4.966262 5.910183 6.811007 4.950408 37 H 5.424611 5.977191 4.788150 4.970088 4.760274 38 H 3.430127 2.193957 7.928777 9.039405 7.892459 39 O 4.600875 4.935965 2.862267 4.023066 3.311871 40 H 5.556323 5.814941 3.027064 4.049452 3.412070 41 O 4.700189 6.242319 2.772617 3.054747 4.071386 42 H 4.383087 6.190574 3.654351 3.960596 4.912923 16 17 18 19 20 16 C 0.000000 17 C 2.403572 0.000000 18 C 1.387845 1.389132 0.000000 19 H 2.143862 3.858129 3.384910 0.000000 20 H 3.856463 2.137766 3.381303 4.283483 0.000000 21 H 1.083032 3.385545 2.145211 2.467913 4.939493 22 H 3.385836 1.082889 2.147248 4.941017 2.458676 23 H 2.146217 2.146569 1.082980 4.279416 4.274075 24 H 8.746418 7.598141 8.693960 8.036652 5.587630 25 H 8.295939 6.855760 8.019584 7.990279 5.001011 26 C 8.847347 8.290276 9.090424 7.806167 6.633477 27 C 8.918758 7.983047 8.927410 8.223831 6.285985 28 H 6.099660 4.964789 5.490523 6.966864 5.110812 29 H 6.910580 5.177257 6.394090 7.084275 3.587494 30 H 5.076113 4.980838 5.392722 4.456631 4.263119 31 H 9.332908 8.943255 9.644185 8.240188 7.435705 32 H 9.529303 8.951341 9.793677 8.382129 7.164016 33 H 8.616366 7.697971 8.582557 8.074968 6.209168 34 H 7.018781 6.895056 7.453151 5.862059 5.599532 35 H 7.554189 7.382746 8.033717 6.166061 5.791385 36 H 6.898996 5.064231 6.101826 7.663464 4.426491 37 H 5.133158 4.928894 5.114285 5.393639 5.040696 38 H 9.978689 8.948250 9.938514 9.308345 7.208582 39 O 5.171383 4.638267 5.423607 4.279027 3.008136 40 H 5.092238 4.600829 5.321838 4.327789 3.209015 41 O 4.433149 5.188219 5.334370 2.581568 4.434527 42 H 5.338758 6.080507 6.257555 3.403331 5.171555 21 22 23 24 25 21 H 0.000000 22 H 4.281170 0.000000 23 H 2.472312 2.473826 0.000000 24 H 9.725473 7.818389 9.640423 0.000000 25 H 9.300196 6.899037 8.856929 1.755800 0.000000 26 C 9.658248 8.731294 10.051392 2.679099 3.413420 27 C 9.806335 8.243372 9.819385 2.148044 2.195737 28 H 6.758901 4.825536 5.753065 7.267956 5.845219 29 H 7.931804 5.056801 7.117578 3.544323 2.047661 30 H 5.768078 5.615510 6.258233 5.180632 4.773474 31 H 10.070957 9.417609 10.579571 3.730497 4.297345 32 H 10.357496 9.392145 10.786945 2.566602 3.774844 33 H 9.468000 7.931675 9.412168 3.056849 2.521305 34 H 7.724704 7.521213 8.417548 3.949981 4.286760 35 H 8.309550 8.028525 9.074675 3.382221 4.381290 36 H 7.798638 4.657977 6.507397 5.880802 4.240605 37 H 5.655413 5.318776 5.624160 6.983928 6.036965 38 H 10.877744 9.140089 10.811038 2.506688 2.610213 39 O 6.088195 5.267800 6.466865 4.889537 5.315845 40 H 5.972469 5.214544 6.318664 5.730592 6.117028 41 O 5.001048 6.159836 6.378635 6.401137 6.874826 42 H 5.861811 7.031178 7.303070 6.265080 6.944242 26 27 28 29 30 26 C 0.000000 27 C 1.532650 0.000000 28 H 7.204569 6.421468 0.000000 29 H 4.857735 3.780272 4.268978 0.000000 30 H 4.257100 4.406171 4.276769 4.282943 0.000000 31 H 1.090190 2.189720 7.457483 5.642360 4.494638 32 H 1.092512 2.148022 8.191531 5.454130 5.193254 33 H 2.166828 1.095195 5.553571 3.592540 3.926159 34 H 2.192383 3.059108 6.243466 4.874277 2.418264 35 H 2.206660 3.368048 7.579037 5.330401 3.773954 36 H 6.658933 5.535679 2.475104 2.446809 4.933919 37 H 6.212455 5.953848 2.476225 4.934662 2.459634 38 H 2.180945 1.091017 7.145723 4.407735 5.464655 39 O 5.859186 6.090267 7.505766 5.029655 4.840352 40 H 6.813791 7.019677 8.045886 5.686446 5.616631 41 O 6.207947 6.897527 7.828630 6.602579 4.297357 42 H 5.846049 6.719453 8.347377 6.944768 4.506477 31 32 33 34 35 31 H 0.000000 32 H 1.757722 0.000000 33 H 2.462327 3.048737 0.000000 34 H 2.385483 3.020342 3.043311 0.000000 35 H 2.790765 2.375233 3.875272 1.741410 0.000000 36 H 7.189058 7.456180 4.916708 6.311334 7.235144 37 H 6.297572 7.249505 5.130031 4.672691 6.180473 38 H 2.616235 2.426310 1.760795 4.048706 4.215403 39 O 6.742858 6.012435 6.451722 4.978368 4.292291 40 H 7.700125 6.937024 7.374817 5.907471 5.211006 41 O 6.749508 6.522903 7.066398 4.568296 4.209634 42 H 6.331355 6.068605 6.971142 4.290823 3.722155 36 37 38 39 40 36 H 0.000000 37 H 4.280153 0.000000 38 H 6.099477 6.869972 0.000000 39 O 6.794302 6.699071 6.992048 0.000000 40 H 7.325663 7.321200 7.903787 0.959812 0.000000 41 O 7.956770 6.226419 7.921026 2.726666 3.038991 42 H 8.449951 6.633352 7.704318 3.143680 3.563157 41 42 41 O 0.000000 42 H 0.959638 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3875333 0.2190602 0.1635941 Leave Link 202 at Tue Mar 6 14:44:21 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2064.1175385792 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033119180 Hartrees. Nuclear repulsion after empirical dispersion term = 2064.1142266611 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3455 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-09 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 189 GePol: Fraction of low-weight points (<1% of avg) = 5.47% GePol: Cavity surface area = 389.594 Ang**2 GePol: Cavity volume = 491.438 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151818773 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2064.0990447838 Hartrees. Leave Link 301 at Tue Mar 6 14:44:21 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97547. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.73D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 14:44:24 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 14:44:25 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000002 0.000040 Rot= 1.000000 -0.000011 0.000013 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46676846185 Leave Link 401 at Tue Mar 6 14:44:33 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 6.14D-15 for 1800 192. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2846. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-13 for 1298 1272. E= -1479.00824023913 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00824023913 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=6.20D-04 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00827121667 Delta-E= -0.000030977533 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00827121667 IErMin= 2 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-07 BMatP= 2.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=8.80D-05 DE=-3.10D-05 OVMax= 3.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.09D+00 E= -1479.00827312913 Delta-E= -0.000001912458 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00827312913 IErMin= 3 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.237D+00 0.802D+00 Coeff: -0.385D-01 0.237D+00 0.802D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=5.85D-05 DE=-1.91D-06 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.08D-07 CP: 1.00D+00 1.13D+00 8.74D-01 E= -1479.00827322596 Delta-E= -0.000000096831 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00827322596 IErMin= 4 ErrMin= 7.98D-06 ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.113D+00 0.480D+00 0.631D+00 Coeff: 0.232D-02-0.113D+00 0.480D+00 0.631D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.66D-07 MaxDP=3.01D-05 DE=-9.68D-08 OVMax= 5.56D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.12D+00 1.06D+00 6.86D-01 E= -1479.00827329922 Delta-E= -0.000000073268 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00827329922 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.544D-01 0.110D+00 0.205D+00 0.736D+00 Coeff: 0.314D-02-0.544D-01 0.110D+00 0.205D+00 0.736D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.26D-08 MaxDP=5.14D-06 DE=-7.33D-08 OVMax= 1.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.22D-01 8.57D-01 E= -1479.00827330103 Delta-E= -0.000000001801 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00827330103 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.127D-01 0.228D-02 0.287D-01 0.310D+00 0.670D+00 Coeff: 0.112D-02-0.127D-01 0.228D-02 0.287D-01 0.310D+00 0.670D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.74D-06 DE=-1.80D-09 OVMax= 3.86D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.12D+00 1.09D+00 7.24D-01 9.05D-01 CP: 8.70D-01 E= -1479.00827330124 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00827330124 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.353D-02-0.154D-01-0.194D-01 0.945D-02 0.238D+00 Coeff-Com: 0.784D+00 Coeff: -0.469D-04 0.353D-02-0.154D-01-0.194D-01 0.945D-02 0.238D+00 Coeff: 0.784D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=7.52D-07 DE=-2.13D-10 OVMax= 1.73D-06 Error on total polarization charges = 0.00932 SCF Done: E(RM062X) = -1479.00827330 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737648403D+03 PE=-7.607801248720D+03 EE= 2.590956282232D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.53 (included in total energy above) Leave Link 502 at Tue Mar 6 14:59:11 2018, MaxMem= 3087007744 cpu: 10475.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 14:59:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40659396D+02 Leave Link 801 at Tue Mar 6 14:59:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 14:59:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 14:59:12 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 14:59:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 14:59:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45049 LenP2D= 97547. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 14:59:34 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 14:59:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 15:04:26 2018, MaxMem= 3087007744 cpu: 3489.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.08419635D-01-1.76531032D-01 1.67723070D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009034 -0.000115473 -0.000116645 2 6 -0.000074441 0.000022230 -0.000041664 3 6 -0.000289951 0.000197066 -0.000055909 4 6 0.000046969 -0.000085211 -0.000049483 5 6 -0.000363361 0.000290012 -0.000044478 6 6 -0.000014489 0.000006186 -0.000037413 7 6 -0.000240413 0.000183764 -0.000048268 8 8 -0.000004915 -0.000052855 -0.000122153 9 14 0.000071745 0.000021844 -0.000001433 10 1 0.000003186 -0.000005448 -0.000007307 11 6 0.000021217 -0.000037303 -0.000052213 12 6 0.000028142 -0.000064949 0.000078412 13 6 0.000088238 -0.000036790 0.000037471 14 6 0.000051463 0.000023548 0.000016912 15 6 0.000150773 -0.000127440 0.000076856 16 6 0.000087562 -0.000004790 0.000038593 17 6 0.000197249 -0.000166255 0.000105701 18 6 0.000158829 -0.000105997 0.000084116 19 1 0.000000447 0.000009005 -0.000000589 20 1 0.000014037 -0.000012927 0.000007241 21 1 0.000004942 0.000004025 0.000001765 22 1 0.000020449 -0.000021416 0.000010723 23 1 0.000015711 -0.000011457 0.000007986 24 1 0.000010362 -0.000002118 0.000011206 25 1 -0.000002236 -0.000011745 0.000012994 26 6 0.000028395 -0.000029065 -0.000024171 27 6 -0.000008298 -0.000083127 0.000058654 28 1 -0.000025857 0.000020347 -0.000005531 29 1 -0.000034969 0.000021507 -0.000005578 30 1 0.000022554 -0.000013679 -0.000000156 31 1 0.000001479 -0.000002713 -0.000006625 32 1 0.000005534 0.000002231 0.000000719 33 1 -0.000006883 -0.000009339 0.000002417 34 1 0.000000911 -0.000003771 -0.000005676 35 1 0.000003030 -0.000002612 -0.000005186 36 1 -0.000051156 0.000030118 -0.000009123 37 1 0.000009151 -0.000004638 -0.000002773 38 1 -0.000000068 -0.000007826 0.000010286 39 8 0.000076130 0.000055924 0.000076148 40 1 0.000013796 0.000002347 0.000014055 41 8 -0.000019878 0.000119159 -0.000007867 42 1 -0.000004420 0.000009632 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363361 RMS 0.000078059 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 15:04:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt318 Step number 1 out of a maximum of 300 Point Number: 318 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454167 -0.330545 -1.303291 2 6 1.498098 -0.364486 0.527243 3 6 2.288864 0.522514 1.254253 4 6 0.737622 -1.306167 1.219663 5 6 2.324730 0.464973 2.641261 6 6 0.794170 -1.381600 2.602914 7 6 1.588087 -0.495451 3.317880 8 8 -0.329970 -0.546554 -1.284906 9 14 -1.631120 0.391852 -1.307533 10 1 1.197347 0.915539 -1.893510 11 6 1.521991 -1.980608 -2.136910 12 6 3.323718 -0.153982 -1.579072 13 6 -2.251431 0.920246 0.364030 14 6 -3.439256 0.423368 0.904669 15 6 -1.515456 1.836071 1.122283 16 6 -3.879861 0.829065 2.158028 17 6 -1.949107 2.244005 2.375486 18 6 -3.135308 1.740206 2.893947 19 1 -4.026663 -0.284319 0.331838 20 1 -0.587234 2.237957 0.727666 21 1 -4.805397 0.435855 2.560182 22 1 -1.364355 2.953256 2.947918 23 1 -3.478044 2.058500 3.870710 24 1 3.439613 0.245245 -2.594262 25 1 3.823845 0.540450 -0.906645 26 6 2.962526 -2.386364 -2.437437 27 6 3.881456 -1.565289 -1.526163 28 1 1.624016 -0.546905 4.398541 29 1 2.870104 1.280596 0.747284 30 1 0.084209 -1.971581 0.671606 31 1 3.105566 -3.458996 -2.305099 32 1 3.202301 -2.152909 -3.477432 33 1 3.831012 -1.948043 -0.501269 34 1 1.027577 -2.663873 -1.444710 35 1 0.883040 -1.928461 -3.016583 36 1 2.932752 1.172080 3.190882 37 1 0.205101 -2.125659 3.123430 38 1 4.922090 -1.632817 -1.846846 39 8 -1.200546 1.728106 -2.172814 40 1 -1.839679 2.442631 -2.219750 41 8 -2.900466 -0.395802 -1.988452 42 1 -2.703696 -0.976853 -2.726399 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.28895 # OF POINTS ALONG THE PATH = 318 # OF STEPS = 1 Calculating another point on the path. Point Number319 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 15:04:26 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454230 -0.331377 -1.304129 2 6 0 1.496617 -0.364165 0.526359 3 6 0 2.283607 0.526226 1.253285 4 6 0 0.738480 -1.307704 1.218745 5 6 0 2.317965 0.470299 2.640397 6 6 0 0.793728 -1.381576 2.602133 7 6 0 1.583742 -0.491940 3.317100 8 8 0 -0.330020 -0.547298 -1.286598 9 14 0 -1.630555 0.392033 -1.307548 10 1 0 1.198019 0.914422 -1.895149 11 6 0 1.522383 -1.981299 -2.137870 12 6 0 3.324225 -0.155205 -1.577612 13 6 0 -2.249835 0.919559 0.364694 14 6 0 -3.438267 0.423767 0.904993 15 6 0 -1.512640 1.833781 1.123694 16 6 0 -3.878225 0.828904 2.158764 17 6 0 -1.945493 2.240951 2.377422 18 6 0 -3.132310 1.738238 2.895533 19 1 0 -4.026671 -0.282600 0.331561 20 1 0 -0.584067 2.235025 0.729256 21 1 0 -4.804288 0.436611 2.560596 22 1 0 -1.359684 2.948820 2.950485 23 1 0 -3.474490 2.056001 3.872665 24 1 0 3.441941 0.244935 -2.592221 25 1 0 3.823602 0.538204 -0.903552 26 6 0 2.963043 -2.386908 -2.437867 27 6 0 3.881299 -1.566814 -1.525074 28 1 0 1.618513 -0.542126 4.397859 29 1 0 2.862853 1.285694 0.746016 30 1 0 0.087816 -1.975767 0.670602 31 1 0 3.105883 -3.459692 -2.306526 32 1 0 3.203562 -2.152396 -3.477455 33 1 0 3.829523 -1.950237 -0.500492 34 1 0 1.027775 -2.664722 -1.445959 35 1 0 0.883703 -1.929049 -3.017732 36 1 0 2.922846 1.180073 3.190046 37 1 0 0.206614 -2.127101 3.122761 38 1 0 4.922276 -1.634535 -1.844604 39 8 0 -1.199421 1.728822 -2.171754 40 1 0 -1.837622 2.444299 -2.216798 41 8 0 -2.900755 -0.394146 -1.988568 42 1 0 -2.704650 -0.974836 -2.726975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831272 0.000000 3 C 2.822006 1.393044 0.000000 4 C 2.798286 1.394430 2.398315 0.000000 5 C 4.116796 2.416629 1.388664 2.770769 0.000000 6 C 4.098544 2.416198 2.771072 1.386461 2.398792 7 C 4.625831 2.795023 2.405370 2.404794 1.386691 8 O 1.797353 2.580107 3.799277 2.827834 4.844441 9 Si 3.168475 3.703277 4.679374 3.857925 5.584192 10 H 1.402485 2.754569 3.352885 3.852967 4.692835 11 C 1.849868 3.116714 4.285683 3.512136 5.429099 12 C 1.898081 2.794729 3.092122 3.979189 4.381258 13 C 4.250872 3.963583 4.636422 3.823628 5.123032 14 C 5.420978 5.011715 5.733381 4.532290 6.012321 15 C 4.402789 3.774043 4.017211 3.865941 4.339701 16 C 6.463200 5.742568 6.235357 5.173267 6.225217 17 C 5.632833 4.696934 4.699920 4.597738 4.624006 18 C 6.554146 5.608926 5.787755 5.203115 5.601630 19 H 5.719977 5.527324 6.428327 4.954250 6.793525 20 H 3.856907 3.335597 3.379076 3.813091 3.897244 21 H 7.395604 6.669391 7.208006 5.963680 7.122779 22 H 6.064614 5.001071 4.692869 5.051655 4.445708 23 H 7.535984 6.462730 6.508229 6.008904 6.130699 24 H 2.437686 3.725699 4.026013 4.923703 5.356716 25 H 2.555495 2.876417 2.650221 4.174865 3.851121 26 C 2.790535 3.876665 4.751062 4.414087 5.862467 27 C 2.732359 3.367707 3.827887 4.180071 4.893362 28 H 5.708245 3.877504 3.387044 3.386345 2.145439 29 H 2.966856 2.153343 1.081499 3.385580 2.133179 30 H 2.910441 2.145411 3.379495 1.081726 3.851869 31 H 3.676834 4.494136 5.407026 4.760586 6.366921 32 H 3.331609 4.705524 5.513732 5.370701 6.714978 33 H 2.984720 3.002082 3.405652 3.594881 4.243700 34 H 2.376232 3.066336 4.364079 3.004303 5.309543 35 H 2.411326 3.922385 5.121493 4.284261 6.310974 36 H 4.963761 3.393232 2.141771 3.853118 1.082486 37 H 4.937461 3.393133 3.853438 2.139993 3.381857 38 H 3.744019 4.355507 4.607427 5.195678 5.597142 39 O 3.469735 4.350751 5.030767 4.946861 6.092018 40 H 4.401549 5.150683 5.718830 5.702349 6.690136 41 O 4.408888 5.065830 6.183390 4.936139 7.029197 42 H 4.442389 5.348622 6.555789 5.247347 7.491579 6 7 8 9 10 6 C 0.000000 7 C 1.388075 0.000000 8 O 4.132923 4.985938 0.000000 9 Si 4.930359 5.700920 1.604424 0.000000 10 H 5.065630 5.412410 2.200424 2.935813 0.000000 11 C 4.833036 5.654968 2.492473 4.032761 2.923923 12 C 5.037626 5.205851 3.686724 4.992219 2.401184 13 C 4.423192 5.040371 2.926453 1.859620 4.122453 14 C 4.904012 5.646004 3.925206 2.857301 5.438446 15 C 4.224172 4.450571 3.588542 2.829042 4.160085 16 C 5.187479 5.737548 5.133635 4.154298 6.496905 17 C 4.547145 4.561489 4.879460 4.134814 5.467743 18 C 5.023255 5.233790 5.528718 4.661913 6.510074 19 H 5.440541 6.358773 4.043975 2.980466 5.804178 20 H 4.299510 4.339663 3.445218 2.939443 3.436179 21 H 5.886026 6.499341 5.982312 5.003709 7.490638 22 H 4.848800 4.542796 5.588910 4.974070 5.844723 23 H 5.625733 5.690902 6.578971 5.744867 7.510208 24 H 6.053089 6.238266 4.069395 5.234715 2.443217 25 H 5.015528 4.887952 4.310175 5.471052 2.831694 26 C 5.578371 6.213938 3.943836 5.486463 3.782676 27 C 5.157640 5.466331 4.339527 5.853626 3.673348 28 H 2.146992 1.082482 6.009147 6.631799 6.473043 29 H 3.852373 3.377363 4.205451 5.020605 3.144085 30 H 2.140604 3.382823 2.458808 3.531622 4.021047 31 H 5.810298 6.538320 4.618194 6.186080 4.789786 32 H 6.585048 7.179618 4.456725 5.878036 3.991399 33 H 4.377866 4.663065 4.459595 5.995834 4.132330 34 H 4.253033 5.264676 2.520414 4.053348 3.611236 35 H 5.647185 6.533409 2.525704 3.825394 3.073160 36 H 3.382430 2.145919 5.797006 6.448474 5.376319 37 H 1.082387 2.146625 4.714467 5.417459 5.950896 38 H 6.073086 6.252561 5.392594 6.880044 4.513295 39 O 6.036325 6.542576 2.592313 1.649162 2.547053 40 H 6.692041 7.138015 3.476750 2.254198 3.414542 41 O 5.974843 6.947689 2.669250 1.641729 4.303606 42 H 6.387760 7.426597 2.810044 2.244279 4.414981 11 12 13 14 15 11 C 0.000000 12 C 2.625860 0.000000 13 C 5.376564 5.999819 0.000000 14 C 6.296937 7.227022 1.396461 0.000000 15 C 5.865492 5.886288 1.398335 2.396666 0.000000 16 C 7.451501 8.173388 2.424573 1.389114 2.770765 17 C 7.088119 7.010977 2.426886 2.774632 1.387438 18 C 7.799762 8.079667 2.802525 2.404931 2.402473 19 H 6.306795 7.595844 2.145560 1.083512 3.380369 20 H 5.516786 5.129288 2.153634 3.384966 1.085737 21 H 8.243097 9.140446 3.403006 2.146438 3.853793 22 H 7.648774 7.216484 3.405375 3.857517 2.145663 23 H 8.797447 8.989855 3.885504 3.387119 3.384535 24 H 2.974433 1.096996 6.449402 7.720088 6.393773 25 H 3.628642 1.088371 6.216150 7.484563 5.853522 26 C 1.526439 2.418882 6.779467 7.749283 7.108493 27 C 2.472206 1.518463 6.880704 7.965155 6.904679 28 H 6.692997 6.226188 5.776422 6.221261 5.115584 29 H 4.559266 2.772780 5.139946 6.361786 4.425831 30 H 3.153654 4.340882 3.733778 4.271530 4.156850 31 H 2.172915 3.390961 7.415994 8.259601 7.817801 32 H 2.156414 2.759118 7.344288 8.363992 7.700827 33 H 2.829287 2.153521 6.778117 7.773806 6.745033 34 H 1.091075 3.404216 5.183461 5.917033 5.770039 35 H 1.088485 3.343144 5.419818 6.293087 6.087097 36 H 6.351556 4.967357 5.899755 6.801267 4.936666 37 H 5.424643 5.975063 4.787819 4.970974 4.758223 38 H 3.430091 2.193961 7.927394 9.038561 7.889750 39 O 4.601561 4.936187 2.862141 4.022683 3.311964 40 H 5.557138 5.814693 3.026361 4.048481 3.411339 41 O 4.701648 6.243105 2.772609 3.054602 4.071449 42 H 4.384954 6.191944 3.654314 3.960490 4.912929 16 17 18 19 20 16 C 0.000000 17 C 2.403569 0.000000 18 C 1.387842 1.389135 0.000000 19 H 2.143863 3.858129 3.384911 0.000000 20 H 3.856441 2.137748 3.381286 4.283470 0.000000 21 H 1.083031 3.385544 2.145210 2.467904 4.939470 22 H 3.385840 1.082890 2.147261 4.941018 2.458646 23 H 2.146212 2.146577 1.082980 4.279413 4.274063 24 H 8.746297 7.596439 8.692881 8.037845 5.585823 25 H 8.293396 6.851758 8.016099 7.989118 4.997281 26 C 8.847226 8.288414 9.089297 7.807300 6.631359 27 C 8.917418 7.979979 8.925013 8.223885 6.282952 28 H 6.091584 4.952758 5.479723 6.962056 5.101232 29 H 6.902655 5.166642 6.384920 7.077914 3.575300 30 H 5.080382 4.982799 5.395680 4.462148 4.264462 31 H 9.333200 8.941649 9.643389 8.241768 7.433808 32 H 9.529261 8.949517 9.792614 8.383376 7.161844 33 H 8.614211 7.694105 8.579333 8.074224 6.205520 34 H 7.019137 6.893780 7.452579 5.863575 5.597956 35 H 7.555022 7.382475 8.033932 6.167684 5.790835 36 H 6.887774 5.048419 6.087955 7.655464 4.412125 37 H 5.133533 4.926152 5.112816 5.395710 5.038073 38 H 9.977189 8.944895 9.935837 9.308441 7.205419 39 O 5.170999 4.638309 5.423426 4.278522 3.008448 40 H 5.091081 4.599984 5.320778 4.326898 3.208493 41 O 4.433019 5.188269 5.334334 2.581303 4.434653 42 H 5.338652 6.080501 6.257497 3.403171 5.171616 21 22 23 24 25 21 H 0.000000 22 H 4.281180 0.000000 23 H 2.472309 2.473853 0.000000 24 H 9.725665 7.815893 9.639074 0.000000 25 H 9.297910 6.894282 8.853141 1.755926 0.000000 26 C 9.658588 8.728705 10.050079 2.679509 3.413351 27 C 9.805398 8.239507 9.816721 2.148086 2.195614 28 H 6.751728 4.811575 5.741496 7.266744 5.842472 29 H 7.924563 5.045343 7.108532 3.544341 2.050087 30 H 5.772722 5.616465 6.260861 5.179545 4.770126 31 H 10.071785 9.415225 10.578590 3.730793 4.297281 32 H 10.357928 9.389570 10.785697 2.566644 3.774753 33 H 9.466256 7.927034 9.408669 3.056850 2.520879 34 H 7.725524 7.519344 8.416851 3.950723 4.285975 35 H 8.310675 8.027826 9.074802 3.384058 4.381792 36 H 7.788295 4.639603 6.493006 5.880353 4.240389 37 H 5.656659 5.314879 5.622386 6.982472 6.033046 38 H 10.876649 9.135811 10.808002 2.506538 2.610260 39 O 6.087694 5.267961 6.466683 4.890906 5.315701 40 H 5.971216 5.213806 6.317569 5.731661 6.116148 41 O 5.000848 6.159915 6.378592 6.403328 6.874846 42 H 5.861661 7.031185 7.303005 6.267901 6.944943 26 27 28 29 30 26 C 0.000000 27 C 1.532625 0.000000 28 H 7.206811 6.422719 0.000000 29 H 4.861601 3.785748 4.269105 0.000000 30 H 4.254238 4.402130 4.276775 4.282949 0.000000 31 H 1.090192 2.189731 7.461449 5.647634 4.491553 32 H 1.092515 2.148029 8.193041 5.456580 5.190901 33 H 2.166769 1.095199 5.555644 3.599929 3.920776 34 H 2.192332 3.058473 6.245366 4.876275 2.416198 35 H 2.206702 3.368208 7.579873 5.330798 3.773516 36 H 6.663210 5.540431 2.475089 2.447046 4.933996 37 H 6.211761 5.951437 2.476182 4.934743 2.459695 38 H 2.180969 1.091017 7.146786 4.413646 5.460284 39 O 5.859706 6.090413 7.500518 5.021138 4.843547 40 H 6.814383 7.019514 8.038488 5.675835 5.619731 41 O 6.209436 6.898278 7.825095 6.596893 4.301658 42 H 5.848100 6.720843 8.345072 6.940372 4.510350 31 32 33 34 35 31 H 0.000000 32 H 1.757737 0.000000 33 H 2.462491 3.048771 0.000000 34 H 2.385599 3.020513 3.042069 0.000000 35 H 2.790478 2.375495 3.874893 1.741390 0.000000 36 H 7.195361 7.459204 4.923513 6.313975 7.236107 37 H 6.297516 7.248806 5.126862 4.672959 6.180884 38 H 2.616076 2.426596 1.760799 4.048128 4.215809 39 O 6.743477 6.012900 6.451269 4.978997 4.293612 40 H 7.700870 6.937751 7.373885 5.908197 5.212799 41 O 6.751175 6.524639 7.066288 4.569824 4.211558 42 H 6.333528 6.070983 6.971660 4.292751 3.724424 36 37 38 39 40 36 H 0.000000 37 H 4.280168 0.000000 38 H 6.104706 6.866935 0.000000 39 O 6.785507 6.699028 6.992452 0.000000 40 H 7.313978 7.320348 7.903900 0.959810 0.000000 41 O 7.950505 6.227725 7.922065 2.726736 3.039591 42 H 8.445323 6.634952 7.706088 3.143844 3.564058 41 42 41 O 0.000000 42 H 0.959638 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3877249 0.2191694 0.1636846 Leave Link 202 at Tue Mar 6 15:04:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2064.3913978493 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033124918 Hartrees. Nuclear repulsion after empirical dispersion term = 2064.3880853575 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3449 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.61D-09 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.54% GePol: Cavity surface area = 389.467 Ang**2 GePol: Cavity volume = 491.426 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151775693 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2064.3729077882 Hartrees. Leave Link 301 at Tue Mar 6 15:04:27 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45059 LenP2D= 97569. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.72D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 15:04:30 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 15:04:30 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000001 0.000041 Rot= 1.000000 -0.000014 0.000014 0.000002 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46677472940 Leave Link 401 at Tue Mar 6 15:04:38 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35686803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 2184 82. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-13 for 1707 1165. E= -1479.00827033831 DIIS: error= 1.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00827033831 IErMin= 1 ErrMin= 1.73D-04 ErrMax= 1.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=6.23D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00830065375 Delta-E= -0.000030315441 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00830065375 IErMin= 2 ErrMin= 5.03D-05 ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=8.71D-05 DE=-3.03D-05 OVMax= 3.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 1.09D+00 E= -1479.00830252152 Delta-E= -0.000001867777 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00830252152 IErMin= 3 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.244D+00 0.795D+00 Coeff: -0.391D-01 0.244D+00 0.795D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=5.89D-05 DE=-1.87D-06 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.06D-07 CP: 1.00D+00 1.12D+00 8.68D-01 E= -1479.00830261776 Delta-E= -0.000000096233 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00830261776 IErMin= 4 ErrMin= 7.74D-06 ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.113D+00 0.476D+00 0.635D+00 Coeff: 0.233D-02-0.113D+00 0.476D+00 0.635D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=2.97D-05 DE=-9.62D-08 OVMax= 5.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.12D+00 1.06D+00 6.92D-01 E= -1479.00830268984 Delta-E= -0.000000072082 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00830268984 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 7.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.546D-01 0.110D+00 0.207D+00 0.735D+00 Coeff: 0.314D-02-0.546D-01 0.110D+00 0.207D+00 0.735D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.23D-08 MaxDP=5.38D-06 DE=-7.21D-08 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 1.00D+00 1.12D+00 1.08D+00 7.28D-01 8.54D-01 E= -1479.00830269162 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00830269162 IErMin= 6 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.128D-01 0.238D-02 0.287D-01 0.311D+00 0.670D+00 Coeff: 0.113D-02-0.128D-01 0.238D-02 0.287D-01 0.311D+00 0.670D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.81D-06 DE=-1.78D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.12D+00 1.08D+00 7.30D-01 9.04D-01 CP: 8.65D-01 E= -1479.00830269180 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00830269180 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.353D-02-0.154D-01-0.196D-01 0.989D-02 0.238D+00 Coeff-Com: 0.784D+00 Coeff: -0.455D-04 0.353D-02-0.154D-01-0.196D-01 0.989D-02 0.238D+00 Coeff: 0.784D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=7.56D-07 DE=-1.73D-10 OVMax= 1.72D-06 Error on total polarization charges = 0.00932 SCF Done: E(RM062X) = -1479.00830269 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737621144D+03 PE=-7.608349167080D+03 EE= 2.591230335457D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Tue Mar 6 15:19:14 2018, MaxMem= 3087007744 cpu: 10444.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 15:19:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.39579745D+02 Leave Link 801 at Tue Mar 6 15:19:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 15:19:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 15:19:15 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 15:19:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 15:19:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45059 LenP2D= 97569. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Tue Mar 6 15:19:37 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 15:19:37 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 15:24:30 2018, MaxMem= 3087007744 cpu: 3507.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.08653211D-01-1.76518072D-01 1.68334627D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009878 -0.000113065 -0.000114056 2 6 -0.000072415 0.000021460 -0.000040736 3 6 -0.000282674 0.000189591 -0.000054481 4 6 0.000042917 -0.000081312 -0.000048382 5 6 -0.000357336 0.000281457 -0.000043870 6 6 -0.000019803 0.000009084 -0.000037071 7 6 -0.000240505 0.000180100 -0.000047170 8 8 -0.000005021 -0.000050794 -0.000120416 9 14 0.000070943 0.000024600 -0.000003269 10 1 0.000003186 -0.000005362 -0.000007132 11 6 0.000020759 -0.000036600 -0.000051138 12 6 0.000027710 -0.000064301 0.000076762 13 6 0.000085914 -0.000034703 0.000035334 14 6 0.000052878 0.000020129 0.000018864 15 6 0.000145936 -0.000120781 0.000072415 16 6 0.000090416 -0.000009926 0.000040724 17 6 0.000194079 -0.000161912 0.000101909 18 6 0.000159379 -0.000107137 0.000084740 19 1 0.000000509 0.000008157 -0.000000393 20 1 0.000013500 -0.000011799 0.000006847 21 1 0.000005123 0.000003075 0.000002265 22 1 0.000020192 -0.000020463 0.000010359 23 1 0.000015906 -0.000011720 0.000008020 24 1 0.000010165 -0.000002118 0.000010811 25 1 -0.000002091 -0.000011472 0.000012766 26 6 0.000027777 -0.000029224 -0.000022661 27 6 -0.000008200 -0.000081924 0.000058154 28 1 -0.000026015 0.000019932 -0.000005640 29 1 -0.000033893 0.000020725 -0.000005415 30 1 0.000021890 -0.000012939 0.000000008 31 1 0.000001407 -0.000002811 -0.000006327 32 1 0.000005484 0.000002078 0.000000661 33 1 -0.000006782 -0.000009163 0.000002548 34 1 0.000000804 -0.000003692 -0.000005589 35 1 0.000003022 -0.000002517 -0.000005134 36 1 -0.000050029 0.000029020 -0.000008996 37 1 0.000008077 -0.000004246 -0.000002643 38 1 -0.000000051 -0.000007732 0.000010152 39 8 0.000076863 0.000056710 0.000074732 40 1 0.000013686 0.000002518 0.000013802 41 8 -0.000019276 0.000119589 -0.000009300 42 1 -0.000004308 0.000009488 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357336 RMS 0.000076576 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 15:24:30 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt319 Step number 1 out of a maximum of 300 Point Number: 319 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454230 -0.331377 -1.304129 2 6 1.496617 -0.364165 0.526359 3 6 2.283607 0.526226 1.253285 4 6 0.738480 -1.307704 1.218745 5 6 2.317965 0.470299 2.640397 6 6 0.793728 -1.381576 2.602133 7 6 1.583742 -0.491940 3.317100 8 8 -0.330020 -0.547298 -1.286598 9 14 -1.630555 0.392033 -1.307548 10 1 1.198019 0.914422 -1.895149 11 6 1.522383 -1.981299 -2.137870 12 6 3.324225 -0.155205 -1.577612 13 6 -2.249835 0.919559 0.364694 14 6 -3.438267 0.423767 0.904993 15 6 -1.512640 1.833781 1.123694 16 6 -3.878225 0.828904 2.158764 17 6 -1.945493 2.240951 2.377422 18 6 -3.132310 1.738238 2.895533 19 1 -4.026671 -0.282600 0.331561 20 1 -0.584067 2.235025 0.729256 21 1 -4.804288 0.436611 2.560596 22 1 -1.359684 2.948820 2.950485 23 1 -3.474490 2.056001 3.872665 24 1 3.441941 0.244935 -2.592221 25 1 3.823602 0.538204 -0.903552 26 6 2.963043 -2.386908 -2.437867 27 6 3.881299 -1.566814 -1.525074 28 1 1.618513 -0.542126 4.397859 29 1 2.862853 1.285694 0.746016 30 1 0.087816 -1.975767 0.670602 31 1 3.105883 -3.459692 -2.306526 32 1 3.203562 -2.152396 -3.477455 33 1 3.829523 -1.950237 -0.500492 34 1 1.027775 -2.664722 -1.445959 35 1 0.883703 -1.929049 -3.017732 36 1 2.922846 1.180073 3.190046 37 1 0.206614 -2.127101 3.122761 38 1 4.922276 -1.634535 -1.844604 39 8 -1.199421 1.728822 -2.171754 40 1 -1.837622 2.444299 -2.216798 41 8 -2.900755 -0.394146 -1.988568 42 1 -2.704650 -0.974836 -2.726975 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.40046 # OF POINTS ALONG THE PATH = 319 # OF STEPS = 1 Calculating another point on the path. Point Number320 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 15:24:30 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454301 -0.332209 -1.304965 2 6 0 1.495140 -0.363854 0.525477 3 6 0 2.278380 0.529877 1.252324 4 6 0 0.739280 -1.309196 1.217823 5 6 0 2.311184 0.475567 2.639539 6 6 0 0.793175 -1.381494 2.601348 7 6 0 1.579305 -0.488420 3.316321 8 8 0 -0.330072 -0.548025 -1.288299 9 14 0 -1.629985 0.392242 -1.307579 10 1 0 1.198708 0.913309 -1.896781 11 6 0 1.522773 -1.981990 -2.138830 12 6 0 3.324736 -0.156442 -1.576155 13 6 0 -2.248248 0.918893 0.365338 14 6 0 -3.437225 0.424106 0.905356 15 6 0 -1.509867 1.831565 1.125046 16 6 0 -3.876496 0.828645 2.159562 17 6 0 -1.941872 2.237917 2.379334 18 6 0 -3.129239 1.736204 2.897156 19 1 0 -4.026603 -0.280978 0.331350 20 1 0 -0.581007 2.232256 0.730734 21 1 0 -4.803041 0.437206 2.561118 22 1 0 -1.355023 2.944436 2.952998 23 1 0 -3.470830 2.053394 3.874680 24 1 0 3.444271 0.244601 -2.590182 25 1 0 3.823366 0.535946 -0.900471 26 6 0 2.963556 -2.387469 -2.438278 27 6 0 3.881140 -1.568352 -1.523974 28 1 0 1.612874 -0.537329 4.397176 29 1 0 2.855678 1.290695 0.744768 30 1 0 0.091352 -1.979866 0.669589 31 1 0 3.106187 -3.460401 -2.307919 32 1 0 3.204828 -2.151915 -3.477461 33 1 0 3.828023 -1.952432 -0.499702 34 1 0 1.027953 -2.665565 -1.447215 35 1 0 0.884376 -1.929626 -3.018888 36 1 0 2.912945 1.187969 3.189216 37 1 0 0.207960 -2.128435 3.122084 38 1 0 4.922459 -1.636277 -1.842345 39 8 0 -1.198266 1.729567 -2.170694 40 1 0 -1.835520 2.446002 -2.213840 41 8 0 -2.901038 -0.392450 -1.988709 42 1 0 -2.705598 -0.972794 -2.727564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831170 0.000000 3 C 2.821706 1.393028 0.000000 4 C 2.798253 1.394396 2.398377 0.000000 5 C 4.116535 2.416571 1.388665 2.770837 0.000000 6 C 4.098459 2.416110 2.771108 1.386460 2.398852 7 C 4.625614 2.794890 2.405352 2.404789 1.386706 8 O 1.797454 2.579748 3.797454 2.829053 4.842714 9 Si 3.168226 3.701105 4.674116 3.858234 5.578485 10 H 1.402458 2.754333 3.351056 3.853747 4.691206 11 C 1.849810 3.117315 4.287230 3.511927 5.430836 12 C 1.898148 2.794155 3.092926 3.977404 4.381643 13 C 4.250181 3.960308 4.629086 3.823145 5.114387 14 C 5.420752 5.009332 5.727103 4.532677 6.004519 15 C 4.401496 3.769538 4.007669 3.864150 4.328147 16 C 6.462811 5.739927 6.228551 5.173261 6.216304 17 C 5.631482 4.692446 4.690211 4.595617 4.611081 18 C 6.553243 5.605354 5.779537 5.201929 5.590508 19 H 5.720180 5.525776 6.423278 4.955473 6.787315 20 H 3.855259 3.330510 3.368419 3.810813 3.885133 21 H 7.395466 6.667279 7.201948 5.964200 7.114761 22 H 6.062916 4.996105 4.682308 5.048794 4.431100 23 H 7.535034 6.459188 6.500098 6.007573 6.119380 24 H 2.438130 3.725139 4.025611 4.922619 5.356045 25 H 2.555342 2.874648 2.649820 4.171727 3.849936 26 C 2.790402 3.877513 4.754042 4.413293 5.865730 27 C 2.732318 3.368095 3.831349 4.178026 4.896652 28 H 5.708032 3.877372 3.387022 3.386330 2.145434 29 H 2.966324 2.153297 1.081541 3.385611 2.133322 30 H 2.910544 2.145433 3.379568 1.081744 3.851949 31 H 3.676987 4.495799 5.411369 4.760335 6.371908 32 H 3.330978 4.705710 5.515540 5.369804 6.717138 33 H 2.984648 3.002818 3.410696 3.592211 4.248625 34 H 2.376250 3.067190 4.365997 3.004247 5.311775 35 H 2.411243 3.922651 5.122075 4.284356 6.311777 36 H 4.963491 3.393204 2.141800 3.853186 1.082486 37 H 4.937465 3.393074 3.853474 2.140015 3.381897 38 H 3.743994 4.355704 4.610895 5.193323 5.600529 39 O 3.469369 4.348124 5.024279 4.946738 6.084989 40 H 4.400845 5.147081 5.710517 5.701528 6.680798 41 O 4.409095 5.064418 6.179106 4.937022 7.024343 42 H 4.442848 5.347829 6.552676 5.248469 7.488100 6 7 8 9 10 6 C 0.000000 7 C 1.388081 0.000000 8 O 4.133486 4.985158 0.000000 9 Si 4.929255 5.696978 1.604446 0.000000 10 H 5.065940 5.411666 2.200662 2.936012 0.000000 11 C 4.833445 5.656202 2.492527 4.033340 2.923416 12 C 5.035980 5.205100 3.686980 4.992239 2.401493 13 C 4.420608 5.033785 2.926733 1.859640 4.122950 14 C 4.902333 5.640127 3.925756 2.857309 5.439040 15 C 4.219861 4.441509 3.588677 2.829089 4.160650 16 C 5.185144 5.730491 5.134208 4.154315 6.497598 17 C 4.542016 4.550774 4.879642 4.134866 5.468362 18 C 5.019251 5.224466 5.529112 4.661952 6.510769 19 H 5.440063 6.354470 4.044617 2.980452 5.804719 20 H 4.294969 4.330622 3.445203 2.939511 3.436690 21 H 5.884464 6.493185 5.982988 5.003711 7.491363 22 H 4.842735 4.530650 5.588954 4.974115 5.845286 23 H 5.621528 5.681237 6.579370 5.744907 7.510935 24 H 6.051817 6.237163 4.070482 5.235928 2.443467 25 H 5.012122 4.885332 4.310040 5.470413 2.832643 26 C 5.578564 6.215943 3.943855 5.486884 3.781937 27 C 5.156426 5.467463 4.339460 5.853482 3.673292 28 H 2.146979 1.082482 6.008309 6.627554 6.472232 29 H 3.852455 3.377464 4.202768 5.014032 3.140980 30 H 2.140630 3.382840 2.461929 3.535406 4.022805 31 H 5.811436 6.541874 4.618380 6.186669 4.789244 32 H 6.584948 7.180878 4.456502 5.878481 3.989821 33 H 4.376390 4.664986 4.459147 5.994999 4.132505 34 H 4.253801 5.266424 2.520608 4.053926 3.611040 35 H 5.647638 6.534131 2.525598 3.826442 3.072493 36 H 3.382478 2.145934 5.794737 6.441472 5.374143 37 H 1.082388 2.146616 4.715788 5.417913 5.951706 38 H 6.071434 6.253486 5.392619 6.880071 4.513278 39 O 6.034644 6.537714 2.592260 1.649177 2.546917 40 H 6.689231 7.131238 3.476665 2.254214 3.414120 41 O 5.974449 6.944496 2.669203 1.641723 4.303646 42 H 6.387938 7.424524 2.809811 2.244243 4.414882 11 12 13 14 15 11 C 0.000000 12 C 2.626080 0.000000 13 C 5.376483 5.998658 0.000000 14 C 6.297455 7.226275 1.396460 0.000000 15 C 5.864554 5.884051 1.398332 2.396646 0.000000 16 C 7.451708 8.172132 2.424578 1.389116 2.770741 17 C 7.086972 7.008281 2.426905 2.774635 1.387439 18 C 7.799188 8.077526 2.802543 2.404937 2.402465 19 H 6.307996 7.595807 2.145552 1.083510 3.380348 20 H 5.515446 5.126641 2.153631 3.384949 1.085733 21 H 8.243660 9.139486 3.403005 2.146433 3.853769 22 H 7.647097 7.213101 3.405387 3.857521 2.145662 23 H 8.796744 8.987475 3.885523 3.387122 3.384535 24 H 2.975497 1.096985 6.449383 7.720492 6.392563 25 H 3.628534 1.088385 6.213969 7.482626 5.850190 26 C 1.526414 2.418922 6.779026 7.749506 7.106972 27 C 2.472051 1.518485 6.879337 7.964295 6.902152 28 H 6.694366 6.225451 5.769278 6.214553 5.105880 29 H 4.560947 2.775051 5.131497 6.354321 4.415330 30 H 3.152172 4.338550 3.737526 4.276157 4.159129 31 H 2.172900 3.391075 7.415828 8.260192 7.816529 32 H 2.156413 2.758850 7.343909 8.364319 7.699320 33 H 2.828744 2.153515 6.775978 7.772126 6.741774 34 H 1.091079 3.404048 5.183356 5.917641 5.768990 35 H 1.088482 3.343803 5.420367 6.294123 6.086965 36 H 6.353683 4.968478 5.889363 6.791477 4.923036 37 H 5.424703 5.972981 4.787361 4.971592 4.756122 38 H 3.430056 2.193966 7.926020 9.037663 7.887088 39 O 4.602252 4.936401 2.862011 4.022343 3.312008 40 H 5.557956 5.814431 3.025651 4.047580 3.410534 41 O 4.703114 6.243890 2.772596 3.054484 4.071494 42 H 4.386821 6.193311 3.654270 3.960393 4.912922 16 17 18 19 20 16 C 0.000000 17 C 2.403564 0.000000 18 C 1.387841 1.389136 0.000000 19 H 2.143864 3.858131 3.384914 0.000000 20 H 3.856413 2.137724 3.381263 4.283455 0.000000 21 H 1.083031 3.385542 2.145210 2.467895 4.939441 22 H 3.385844 1.082890 2.147275 4.941019 2.458609 23 H 2.146208 2.146585 1.082981 4.279412 4.274046 24 H 8.746132 7.594731 8.691767 8.039002 5.584096 25 H 8.290799 6.847758 8.012572 7.987913 4.993676 26 C 8.847025 8.286543 9.088108 7.808360 6.629361 27 C 8.915994 7.976902 8.922550 8.223865 6.280054 28 H 6.083255 4.940637 5.468697 6.957037 5.091808 29 H 6.894730 5.156114 6.375774 7.071553 3.563360 30 H 5.084444 4.984668 5.398466 4.467458 4.265885 31 H 9.333391 8.940026 9.642513 8.243251 7.432036 32 H 9.529161 8.947692 9.791508 8.384572 7.159777 33 H 8.611951 7.690225 8.576024 8.073386 6.202026 34 H 7.019399 6.892494 7.451938 5.864989 5.596505 35 H 7.555813 7.382201 8.034115 6.169267 5.790360 36 H 6.876468 5.032648 6.074031 7.647387 4.397996 37 H 5.133572 4.923260 5.111060 5.397484 5.035539 38 H 9.975606 8.941531 9.933094 9.308464 7.202390 39 O 5.170657 4.638331 5.423265 4.278084 3.008652 40 H 5.089998 4.599115 5.319757 4.326114 3.207805 41 O 4.432916 5.188316 5.334315 2.581084 4.434748 42 H 5.338557 6.080489 6.257445 3.403031 5.171659 21 22 23 24 25 21 H 0.000000 22 H 4.281191 0.000000 23 H 2.472306 2.473883 0.000000 24 H 9.725798 7.813398 9.637677 0.000000 25 H 9.295549 6.889540 8.849295 1.756052 0.000000 26 C 9.658819 8.726121 10.048684 2.679916 3.413279 27 C 9.804348 8.235650 9.813969 2.148128 2.195487 28 H 6.744241 4.797578 5.729651 7.265577 5.839800 29 H 7.917294 5.033998 7.099491 3.544383 2.052530 30 H 5.777127 5.617358 6.263301 5.178459 4.766794 31 H 10.072475 9.412842 10.577506 3.731088 4.297214 32 H 10.358279 9.387004 10.784388 2.566688 3.774660 33 H 9.464368 7.922400 9.405059 3.056849 2.520448 34 H 7.726216 7.517484 8.416068 3.951460 4.285200 35 H 8.311743 8.027130 9.074886 3.385870 4.382282 36 H 7.777827 4.621312 6.478535 5.879940 4.240229 37 H 5.657502 5.310888 5.620285 6.981046 6.029182 38 H 10.875439 9.131540 10.804877 2.506392 2.610303 39 O 6.087252 5.268083 6.466526 4.892264 5.315542 40 H 5.970064 5.213016 6.316523 5.732713 6.115247 41 O 5.000687 6.159987 6.378569 6.405510 6.874866 42 H 5.861529 7.031183 7.302947 6.270711 6.945641 26 27 28 29 30 26 C 0.000000 27 C 1.532600 0.000000 28 H 7.209077 6.424022 0.000000 29 H 4.865420 3.791163 4.269230 0.000000 30 H 4.251416 4.398131 4.276780 4.282957 0.000000 31 H 1.090194 2.189742 7.465430 5.652838 4.488516 32 H 1.092519 2.148035 8.194578 5.459001 5.188580 33 H 2.166711 1.095203 5.557771 3.607220 3.915445 34 H 2.192283 3.057850 6.247274 4.878255 2.414180 35 H 2.206744 3.368364 7.580712 5.331192 3.773099 36 H 6.667459 5.545166 2.475077 2.447275 4.934074 37 H 6.211123 5.949101 2.476138 4.934825 2.459757 38 H 2.180992 1.091018 7.147913 4.419492 5.455957 39 O 5.860235 6.090557 7.495215 5.012683 4.846671 40 H 6.814980 7.019342 8.031016 5.665283 5.622749 41 O 6.210932 6.899033 7.821503 6.591256 4.305907 42 H 5.850153 6.722234 8.342706 6.936012 4.514174 31 32 33 34 35 31 H 0.000000 32 H 1.757752 0.000000 33 H 2.462655 3.048805 0.000000 34 H 2.385715 3.020682 3.040845 0.000000 35 H 2.790196 2.375752 3.874516 1.741372 0.000000 36 H 7.201609 7.462211 4.930274 6.316598 7.237060 37 H 6.297523 7.248156 5.123785 4.673264 6.181311 38 H 2.615919 2.426879 1.760805 4.047560 4.216209 39 O 6.744103 6.013384 6.450807 4.979625 4.294942 40 H 7.701619 6.938493 7.372938 5.908918 5.214601 41 O 6.752850 6.526385 7.066184 4.571350 4.213495 42 H 6.335703 6.073368 6.972177 4.294667 3.726702 36 37 38 39 40 36 H 0.000000 37 H 4.280185 0.000000 38 H 6.109919 6.863984 0.000000 39 O 6.776726 6.698892 6.992853 0.000000 40 H 7.302300 7.319384 7.904005 0.959809 0.000000 41 O 7.944245 6.228943 7.923108 2.726813 3.040201 42 H 8.440687 6.636468 7.707857 3.144028 3.564985 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3879176 0.2192799 0.1637762 Leave Link 202 at Tue Mar 6 15:24:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2064.6676454706 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033130771 Hartrees. Nuclear repulsion after empirical dispersion term = 2064.6643323935 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3448 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.58D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 389.341 Ang**2 GePol: Cavity volume = 491.415 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151731281 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2064.6491592654 Hartrees. Leave Link 301 at Tue Mar 6 15:24:31 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45066 LenP2D= 97587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.71D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 880 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 15:24:34 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 15:24:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 0.000001 0.000042 Rot= 1.000000 -0.000016 0.000016 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46678038351 Leave Link 401 at Tue Mar 6 15:24:43 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35666112. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1801 193. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-13 for 1293 1267. E= -1479.00829990838 DIIS: error= 1.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00829990838 IErMin= 1 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 2.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=6.23D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -1479.00832950715 Delta-E= -0.000029598765 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00832950715 IErMin= 2 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=8.61D-05 DE=-2.96D-05 OVMax= 3.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.09D+00 E= -1479.00833132671 Delta-E= -0.000001819560 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00833132671 IErMin= 3 ErrMin= 9.95D-06 ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-01 0.252D+00 0.788D+00 Coeff: -0.399D-01 0.252D+00 0.788D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=5.94D-05 DE=-1.82D-06 OVMax= 1.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.03D-07 CP: 1.00D+00 1.12D+00 8.61D-01 E= -1479.00833142291 Delta-E= -0.000000096204 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00833142291 IErMin= 4 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.113D+00 0.471D+00 0.640D+00 Coeff: 0.233D-02-0.113D+00 0.471D+00 0.640D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=2.93D-05 DE=-9.62D-08 OVMax= 5.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 1.00D+00 1.12D+00 1.05D+00 6.99D-01 E= -1479.00833149338 Delta-E= -0.000000070473 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00833149338 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 7.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.549D-01 0.110D+00 0.209D+00 0.733D+00 Coeff: 0.315D-02-0.549D-01 0.110D+00 0.209D+00 0.733D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.19D-08 MaxDP=5.60D-06 DE=-7.05D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 1.12D+00 1.08D+00 7.33D-01 8.52D-01 E= -1479.00833149504 Delta-E= -0.000000001658 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00833149504 IErMin= 6 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.129D-01 0.249D-02 0.287D-01 0.311D+00 0.669D+00 Coeff: 0.114D-02-0.129D-01 0.249D-02 0.287D-01 0.311D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.87D-06 DE=-1.66D-09 OVMax= 3.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.12D+00 1.08D+00 7.36D-01 9.02D-01 CP: 8.60D-01 E= -1479.00833149524 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00833149524 IErMin= 7 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.352D-02-0.152D-01-0.198D-01 0.104D-01 0.238D+00 Coeff-Com: 0.783D+00 Coeff: -0.437D-04 0.352D-02-0.152D-01-0.198D-01 0.104D-01 0.238D+00 Coeff: 0.783D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=7.54D-07 DE=-1.98D-10 OVMax= 1.70D-06 Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1479.00833150 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737581482D+03 PE=-7.608901817601D+03 EE= 2.591506745359D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Tue Mar 6 15:39:15 2018, MaxMem= 3087007744 cpu: 10413.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 15:39:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38356375D+02 Leave Link 801 at Tue Mar 6 15:39:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 15:39:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 15:39:16 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 15:39:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 15:39:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45066 LenP2D= 97587. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 349 Leave Link 701 at Tue Mar 6 15:39:39 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 15:39:39 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 15:44:31 2018, MaxMem= 3087007744 cpu: 3504.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.08901387D-01-1.76501393D-01 1.68972184D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000010870 -0.000110603 -0.000111290 2 6 -0.000070509 0.000020964 -0.000039711 3 6 -0.000275187 0.000182637 -0.000053019 4 6 0.000038776 -0.000077242 -0.000047030 5 6 -0.000351423 0.000273531 -0.000043341 6 6 -0.000025060 0.000012440 -0.000036414 7 6 -0.000240489 0.000176933 -0.000045943 8 8 -0.000004900 -0.000048434 -0.000118630 9 14 0.000070199 0.000027356 -0.000005333 10 1 0.000003201 -0.000005253 -0.000006946 11 6 0.000020147 -0.000035866 -0.000049883 12 6 0.000027430 -0.000063745 0.000075232 13 6 0.000083779 -0.000033013 0.000033206 14 6 0.000054459 0.000016250 0.000020705 15 6 0.000141327 -0.000114572 0.000068383 16 6 0.000093276 -0.000015486 0.000042766 17 6 0.000190804 -0.000157866 0.000098126 18 6 0.000159782 -0.000108412 0.000085151 19 1 0.000000609 0.000007265 -0.000000200 20 1 0.000012572 -0.000010546 0.000006232 21 1 0.000005353 0.000002104 0.000002737 22 1 0.000019917 -0.000019463 0.000010026 23 1 0.000016068 -0.000011960 0.000008042 24 1 0.000009968 -0.000002126 0.000010412 25 1 -0.000001924 -0.000011222 0.000012556 26 6 0.000026870 -0.000029544 -0.000021137 27 6 -0.000008163 -0.000080981 0.000057608 28 1 -0.000026149 0.000019548 -0.000005771 29 1 -0.000032785 0.000019924 -0.000005302 30 1 0.000021164 -0.000012358 0.000000148 31 1 0.000001307 -0.000002938 -0.000006029 32 1 0.000005405 0.000001915 0.000000585 33 1 -0.000006671 -0.000009040 0.000002675 34 1 0.000000682 -0.000003617 -0.000005470 35 1 0.000002985 -0.000002418 -0.000005061 36 1 -0.000049007 0.000027883 -0.000008992 37 1 0.000007046 -0.000003802 -0.000002506 38 1 -0.000000026 -0.000007667 0.000009998 39 8 0.000077545 0.000057388 0.000073217 40 1 0.000013355 0.000002838 0.000013440 41 8 -0.000018430 0.000119833 -0.000011109 42 1 -0.000004173 0.000009363 -0.000002126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351423 RMS 0.000075163 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 15:44:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt320 Step number 1 out of a maximum of 300 Point Number: 320 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454301 -0.332209 -1.304965 2 6 1.495140 -0.363854 0.525477 3 6 2.278380 0.529877 1.252324 4 6 0.739280 -1.309196 1.217823 5 6 2.311184 0.475567 2.639539 6 6 0.793175 -1.381494 2.601348 7 6 1.579305 -0.488420 3.316321 8 8 -0.330072 -0.548025 -1.288299 9 14 -1.629985 0.392242 -1.307579 10 1 1.198708 0.913309 -1.896781 11 6 1.522773 -1.981990 -2.138830 12 6 3.324736 -0.156442 -1.576155 13 6 -2.248248 0.918893 0.365338 14 6 -3.437225 0.424106 0.905356 15 6 -1.509867 1.831565 1.125046 16 6 -3.876496 0.828645 2.159562 17 6 -1.941872 2.237917 2.379334 18 6 -3.129239 1.736204 2.897156 19 1 -4.026603 -0.280978 0.331350 20 1 -0.581007 2.232256 0.730734 21 1 -4.803041 0.437206 2.561118 22 1 -1.355023 2.944436 2.952998 23 1 -3.470830 2.053394 3.874680 24 1 3.444271 0.244601 -2.590182 25 1 3.823366 0.535946 -0.900471 26 6 2.963556 -2.387469 -2.438278 27 6 3.881140 -1.568352 -1.523974 28 1 1.612874 -0.537329 4.397176 29 1 2.855678 1.290695 0.744768 30 1 0.091352 -1.979866 0.669589 31 1 3.106187 -3.460401 -2.307919 32 1 3.204828 -2.151915 -3.477461 33 1 3.828023 -1.952432 -0.499702 34 1 1.027953 -2.665565 -1.447215 35 1 0.884376 -1.929626 -3.018888 36 1 2.912945 1.187969 3.189216 37 1 0.207960 -2.128435 3.122084 38 1 4.922459 -1.636277 -1.842345 39 8 -1.198266 1.729567 -2.170694 40 1 -1.835520 2.446002 -2.213840 41 8 -2.901038 -0.392450 -1.988709 42 1 -2.705598 -0.972794 -2.727564 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.51197 # OF POINTS ALONG THE PATH = 320 # OF STEPS = 1 Calculating another point on the path. Point Number321 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 15:44:32 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454381 -0.333038 -1.305796 2 6 0 1.493666 -0.363550 0.524598 3 6 0 2.273188 0.533466 1.251369 4 6 0 0.740018 -1.310636 1.216904 5 6 0 2.304393 0.480784 2.638685 6 6 0 0.792509 -1.381346 2.600565 7 6 0 1.574778 -0.484885 3.315545 8 8 0 -0.330123 -0.548729 -1.290009 9 14 0 -1.629408 0.392480 -1.307630 10 1 0 1.199417 0.912202 -1.898403 11 6 0 1.523156 -1.982680 -2.139784 12 6 0 3.325253 -0.157695 -1.574700 13 6 0 -2.246668 0.918246 0.365959 14 6 0 -3.436124 0.424374 0.905757 15 6 0 -1.507141 1.829424 1.126337 16 6 0 -3.874675 0.828275 2.160423 17 6 0 -1.938248 2.234902 2.381217 18 6 0 -3.126100 1.734097 2.898813 19 1 0 -4.026454 -0.279467 0.331207 20 1 0 -0.578065 2.229663 0.732093 21 1 0 -4.801652 0.437626 2.561748 22 1 0 -1.350383 2.940111 2.955454 23 1 0 -3.467071 2.050677 3.876752 24 1 0 3.446604 0.244240 -2.588146 25 1 0 3.823141 0.533672 -0.897404 26 6 0 2.964062 -2.388048 -2.438671 27 6 0 3.880976 -1.569909 -1.522864 28 1 0 1.607104 -0.532506 4.396495 29 1 0 2.848589 1.295596 0.743536 30 1 0 0.094810 -1.983873 0.668575 31 1 0 3.106472 -3.461129 -2.309278 32 1 0 3.206094 -2.151471 -3.477447 33 1 0 3.826516 -1.954630 -0.498900 34 1 0 1.028107 -2.666401 -1.448471 35 1 0 0.885054 -1.930194 -3.020045 36 1 0 2.903058 1.195770 3.188389 37 1 0 0.209135 -2.129651 3.121407 38 1 0 4.922636 -1.638049 -1.840076 39 8 0 -1.197083 1.730343 -2.169635 40 1 0 -1.833387 2.447731 -2.210899 41 8 0 -2.901312 -0.390715 -1.988881 42 1 0 -2.706532 -0.970726 -2.728172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831069 0.000000 3 C 2.821412 1.393014 0.000000 4 C 2.798219 1.394362 2.398439 0.000000 5 C 4.116279 2.416514 1.388666 2.770905 0.000000 6 C 4.098375 2.416023 2.771145 1.386460 2.398911 7 C 4.625402 2.794761 2.405335 2.404783 1.386721 8 O 1.797562 2.579398 3.795652 2.830250 4.840992 9 Si 3.167986 3.698949 4.668898 3.858503 5.572790 10 H 1.402431 2.754098 3.349252 3.854503 4.689590 11 C 1.849752 3.117913 4.288759 3.511738 5.432564 12 C 1.898214 2.793589 3.093737 3.975647 4.382057 13 C 4.249499 3.957052 4.621807 3.822605 5.105762 14 C 5.420487 5.006888 5.720803 4.532905 5.996645 15 C 4.400242 3.765111 3.998253 3.862370 4.316691 16 C 6.462365 5.737199 6.221697 5.173060 6.207283 17 C 5.630126 4.687965 4.680560 4.593427 4.598176 18 C 6.552297 5.601719 5.771300 5.200585 5.579311 19 H 5.720332 5.524146 6.418181 4.956512 6.781007 20 H 3.853734 3.325639 3.358032 3.808687 3.873272 21 H 7.395253 6.665050 7.195808 5.964489 7.106593 22 H 6.061226 4.991177 4.671843 5.045907 4.416562 23 H 7.534029 6.455566 6.491929 6.006064 6.107960 24 H 2.438570 3.724588 4.025225 4.921550 5.355405 25 H 2.555190 2.872900 2.649449 4.168623 3.848807 26 C 2.790270 3.878353 4.756989 4.412530 5.868978 27 C 2.732276 3.368479 3.834780 4.176024 4.899943 28 H 5.707823 3.877242 3.387002 3.386314 2.145430 29 H 2.965809 2.153257 1.081584 3.385645 2.133461 30 H 2.910641 2.145455 3.379641 1.081761 3.852029 31 H 3.677136 4.497443 5.415658 4.760114 6.376860 32 H 3.330355 4.705894 5.517327 5.368936 6.719293 33 H 2.984571 3.003544 3.415683 3.589594 4.253532 34 H 2.376267 3.068040 4.367895 3.004217 5.313993 35 H 2.411159 3.922917 5.122647 4.284464 6.312572 36 H 4.963227 3.393177 2.141829 3.853254 1.082487 37 H 4.937467 3.393015 3.853511 2.140036 3.381937 38 H 3.743968 4.355900 4.614334 5.191013 5.603922 39 O 3.469009 4.345504 5.017825 4.946570 6.077966 40 H 4.400148 5.143492 5.702251 5.700663 6.671473 41 O 4.409308 5.063017 6.174851 4.937874 7.019490 42 H 4.443309 5.347040 6.549576 5.249559 7.484611 6 7 8 9 10 6 C 0.000000 7 C 1.388086 0.000000 8 O 4.134020 4.984360 0.000000 9 Si 4.928095 5.693006 1.604470 0.000000 10 H 5.066226 5.410915 2.200899 2.936218 0.000000 11 C 4.833875 5.657443 2.492585 4.033922 2.922911 12 C 5.034377 5.204393 3.687240 4.992263 2.401800 13 C 4.417939 5.027154 2.927010 1.859661 4.123453 14 C 4.900443 5.634090 3.926265 2.857327 5.439626 15 C 4.215541 4.432480 3.588831 2.829125 4.161226 16 C 5.182544 5.723219 5.134731 4.154339 6.498270 17 C 4.536783 4.539996 4.879812 4.134912 5.468970 18 C 5.015021 5.214959 5.529467 4.661994 6.511443 19 H 5.439350 6.349981 4.045207 2.980457 5.805253 20 H 4.290576 4.321773 3.445262 2.939563 3.437245 21 H 5.882586 6.486764 5.983602 5.003724 7.492062 22 H 4.836623 4.518498 5.588997 4.974149 5.845838 23 H 5.617069 5.671355 6.579724 5.744949 7.511634 24 H 6.050576 6.236098 4.071564 5.237136 2.443721 25 H 5.008773 4.882779 4.309912 5.469782 2.833587 26 C 5.578798 6.217969 3.943878 5.487308 3.781205 27 C 5.155274 5.468640 4.339400 5.853343 3.673236 28 H 2.146965 1.082482 6.007449 6.623266 6.471409 29 H 3.852537 3.377564 4.200125 5.007530 3.137929 30 H 2.140656 3.382857 2.465007 3.539119 4.024523 31 H 5.812613 6.545437 4.618568 6.187258 4.788705 32 H 6.584885 7.182161 4.456288 5.878934 3.988261 33 H 4.374989 4.666954 4.458706 5.994170 4.132673 34 H 4.254593 5.268179 2.520800 4.054500 3.610842 35 H 5.648102 6.534856 2.525496 3.827493 3.071827 36 H 3.382526 2.145949 5.792477 6.434493 5.371988 37 H 1.082388 2.146608 4.717065 5.418279 5.952480 38 H 6.069854 6.254467 5.392649 6.880103 4.513262 39 O 6.032901 6.532813 2.592206 1.649193 2.546789 40 H 6.686355 7.124422 3.476580 2.254231 3.413708 41 O 5.974001 6.941267 2.669158 1.641718 4.303691 42 H 6.388062 7.422410 2.809575 2.244207 4.414790 11 12 13 14 15 11 C 0.000000 12 C 2.626298 0.000000 13 C 5.376401 5.997509 0.000000 14 C 6.297911 7.225489 1.396459 0.000000 15 C 5.863649 5.881860 1.398327 2.396622 0.000000 16 C 7.451834 8.170817 2.424583 1.389118 2.770713 17 C 7.085815 7.005587 2.426926 2.774640 1.387441 18 C 7.798556 8.075342 2.802564 2.404946 2.402454 19 H 6.309112 7.595716 2.145545 1.083508 3.380324 20 H 5.514221 5.124126 2.153625 3.384926 1.085726 21 H 8.244118 9.138447 3.403003 2.146427 3.853740 22 H 7.645426 7.209735 3.405399 3.857526 2.145663 23 H 8.795967 8.985038 3.885544 3.387127 3.384533 24 H 2.976550 1.096974 6.449369 7.720865 6.391384 25 H 3.628425 1.088398 6.211808 7.480660 5.846915 26 C 1.526390 2.418962 6.778586 7.749664 7.105491 27 C 2.471899 1.518507 6.877978 7.963374 6.899676 28 H 6.695745 6.224765 5.762071 6.207658 5.096192 29 H 4.562608 2.777315 5.123143 6.346886 4.404985 30 H 3.150723 4.336240 3.741175 4.280584 4.161373 31 H 2.172885 3.391187 7.415654 8.260699 7.815294 32 H 2.156412 2.758585 7.343537 8.364599 7.697852 33 H 2.828207 2.153506 6.773844 7.770370 6.738572 34 H 1.091083 3.403883 5.183242 5.918161 5.767977 35 H 1.088480 3.344450 5.420915 6.295117 6.086856 36 H 6.355792 4.969621 5.879014 6.781644 4.909525 37 H 5.424793 5.970949 4.786767 4.971927 4.753965 38 H 3.430023 2.193969 7.924654 9.036705 7.884478 39 O 4.602948 4.936615 2.861881 4.022051 3.312005 40 H 5.558774 5.814169 3.024949 4.046762 3.409674 41 O 4.704577 6.244675 2.772582 3.054394 4.071524 42 H 4.388680 6.194671 3.654222 3.960309 4.912903 16 17 18 19 20 16 C 0.000000 17 C 2.403559 0.000000 18 C 1.387840 1.389137 0.000000 19 H 2.143865 3.858134 3.384920 0.000000 20 H 3.856378 2.137694 3.381234 4.283436 0.000000 21 H 1.083031 3.385539 2.145210 2.467887 4.939405 22 H 3.385849 1.082891 2.147288 4.941023 2.458566 23 H 2.146204 2.146593 1.082981 4.279412 4.274023 24 H 8.745921 7.593020 8.690618 8.040117 5.582460 25 H 8.288152 6.843767 8.009010 7.986665 4.990217 26 C 8.846735 8.284663 9.086852 7.809331 6.627493 27 C 8.914483 7.973820 8.920022 8.223762 6.277310 28 H 6.074673 4.928430 5.457450 6.951803 5.082557 29 H 6.886816 5.145688 6.366664 7.065200 3.551699 30 H 5.088280 4.986435 5.401067 4.472542 4.267397 31 H 9.333468 8.938385 9.641553 8.244620 7.430401 32 H 9.528995 8.945863 9.790353 8.385701 7.157822 33 H 8.609582 7.686336 8.572633 8.072445 6.198708 34 H 7.019554 6.891193 7.451221 5.866284 5.595184 35 H 7.556548 7.381917 8.034256 6.170794 5.789963 36 H 6.865088 5.016928 6.060066 7.639237 4.384124 37 H 5.133256 4.920209 5.109001 5.398945 5.033103 38 H 9.973937 8.938165 9.930286 9.308405 7.199510 39 O 5.170360 4.638336 5.423125 4.277720 3.008742 40 H 5.089003 4.598241 5.318791 4.325443 3.206959 41 O 4.432843 5.188364 5.334315 2.580916 4.434812 42 H 5.338476 6.080475 6.257401 3.402915 5.171682 21 22 23 24 25 21 H 0.000000 22 H 4.281202 0.000000 23 H 2.472302 2.473914 0.000000 24 H 9.725870 7.810910 9.636235 0.000000 25 H 9.293117 6.884825 8.845398 1.756178 0.000000 26 C 9.658930 8.723548 10.047204 2.680323 3.413205 27 C 9.803177 8.231812 9.811131 2.148172 2.195358 28 H 6.736439 4.783555 5.717536 7.264456 5.837202 29 H 7.910006 5.022786 7.090469 3.544443 2.054985 30 H 5.781272 5.618186 6.265540 5.177379 4.763484 31 H 10.073014 9.410464 10.576315 3.731383 4.297143 32 H 10.358537 9.384450 10.783015 2.566736 3.774568 33 H 9.462333 7.917786 9.401342 3.056847 2.520013 34 H 7.726767 7.515633 8.415191 3.952192 4.284432 35 H 8.312738 8.026434 9.074918 3.387660 4.382761 36 H 7.767241 4.603124 6.463997 5.879559 4.240121 37 H 5.657925 5.306800 5.617845 6.979654 6.025377 38 H 10.874109 9.127289 10.801666 2.506250 2.610342 39 O 6.086872 5.268166 6.466394 4.893617 5.315379 40 H 5.969026 5.212191 6.315541 5.733759 6.114344 41 O 5.000566 6.160051 6.378568 6.407677 6.874889 42 H 5.861419 7.031173 7.302898 6.273503 6.946334 26 27 28 29 30 26 C 0.000000 27 C 1.532575 0.000000 28 H 7.211371 6.425380 0.000000 29 H 4.869189 3.796513 4.269351 0.000000 30 H 4.248640 4.394181 4.276785 4.282971 0.000000 31 H 1.090196 2.189753 7.469426 5.657968 4.485533 32 H 1.092522 2.148040 8.196144 5.461390 5.186297 33 H 2.166654 1.095208 5.559957 3.614410 3.910177 34 H 2.192236 3.057237 6.249190 4.880212 2.412213 35 H 2.206785 3.368517 7.581554 5.331579 3.772703 36 H 6.671677 5.549883 2.475067 2.447497 4.934151 37 H 6.210544 5.946846 2.476094 4.934907 2.459818 38 H 2.181015 1.091018 7.149111 4.425267 5.451681 39 O 5.860773 6.090703 7.489861 5.004301 4.849724 40 H 6.815581 7.019171 8.023493 5.654820 5.625693 41 O 6.212428 6.899791 7.817862 6.585674 4.310102 42 H 5.852200 6.723619 8.340287 6.931691 4.517950 31 32 33 34 35 31 H 0.000000 32 H 1.757768 0.000000 33 H 2.462817 3.048838 0.000000 34 H 2.385830 3.020848 3.039637 0.000000 35 H 2.789919 2.376006 3.874141 1.741353 0.000000 36 H 7.207803 7.465201 4.936992 6.319199 7.238000 37 H 6.297598 7.247559 5.120810 4.673606 6.181754 38 H 2.615764 2.427160 1.760811 4.047001 4.216603 39 O 6.744737 6.013886 6.450344 4.980251 4.296281 40 H 7.702370 6.939248 7.371989 5.909634 5.216403 41 O 6.754523 6.528131 7.066084 4.572868 4.215432 42 H 6.337870 6.075748 6.972692 4.296565 3.728976 36 37 38 39 40 36 H 0.000000 37 H 4.280203 0.000000 38 H 6.115119 6.861127 0.000000 39 O 6.767965 6.698666 6.993256 0.000000 40 H 7.290653 7.318320 7.904109 0.959807 0.000000 41 O 7.937996 6.230075 7.924149 2.726895 3.040810 42 H 8.436048 6.637906 7.709619 3.144229 3.565922 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3881110 0.2193916 0.1638691 Leave Link 202 at Tue Mar 6 15:44:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2064.9462741746 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033136738 Hartrees. Nuclear repulsion after empirical dispersion term = 2064.9429605009 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3447 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 188 GePol: Fraction of low-weight points (<1% of avg) = 5.45% GePol: Cavity surface area = 389.217 Ang**2 GePol: Cavity volume = 491.404 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151685915 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2064.9277919093 Hartrees. Leave Link 301 at Tue Mar 6 15:44:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45072 LenP2D= 97608. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.70D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 15:44:35 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 15:44:36 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 0.000000 0.000042 Rot= 1.000000 -0.000018 0.000017 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46678560666 Leave Link 401 at Tue Mar 6 15:44:44 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35645427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 2548 673. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 8.14D-14 for 1318 1267. E= -1479.00832897832 DIIS: error= 1.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00832897832 IErMin= 1 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 2.05D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=6.22D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1479.00835781486 Delta-E= -0.000028836538 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00835781486 IErMin= 2 ErrMin= 4.85D-05 ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 2.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=8.50D-05 DE=-2.88D-05 OVMax= 3.26D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.09D+00 E= -1479.00835958299 Delta-E= -0.000001768127 Rises=F Damp=F DIIS: error= 9.79D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00835958299 IErMin= 3 ErrMin= 9.79D-06 ErrMax= 9.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 6.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-01 0.261D+00 0.780D+00 Coeff: -0.407D-01 0.261D+00 0.780D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.14D-07 MaxDP=5.97D-05 DE=-1.77D-06 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.00D-07 CP: 1.00D+00 1.12D+00 8.53D-01 E= -1479.00835967925 Delta-E= -0.000000096265 Rises=F Damp=F DIIS: error= 7.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00835967925 IErMin= 4 ErrMin= 7.25D-06 ErrMax= 7.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.113D+00 0.465D+00 0.646D+00 Coeff: 0.232D-02-0.113D+00 0.465D+00 0.646D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=2.89D-05 DE=-9.63D-08 OVMax= 5.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.12D+00 1.05D+00 7.07D-01 E= -1479.00835974825 Delta-E= -0.000000068999 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00835974825 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 7.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.552D-01 0.110D+00 0.211D+00 0.731D+00 Coeff: 0.316D-02-0.552D-01 0.110D+00 0.211D+00 0.731D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=5.82D-06 DE=-6.90D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.05D-08 CP: 1.00D+00 1.12D+00 1.07D+00 7.40D-01 8.49D-01 E= -1479.00835975000 Delta-E= -0.000000001745 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00835975000 IErMin= 6 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.130D-01 0.263D-02 0.288D-01 0.311D+00 0.669D+00 Coeff: 0.114D-02-0.130D-01 0.263D-02 0.288D-01 0.311D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.92D-06 DE=-1.75D-09 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.12D+00 1.07D+00 7.43D-01 9.00D-01 CP: 8.55D-01 E= -1479.00835975022 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00835975022 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.350D-02-0.151D-01-0.201D-01 0.109D-01 0.238D+00 Coeff-Com: 0.783D+00 Coeff: -0.411D-04 0.350D-02-0.151D-01-0.201D-01 0.109D-01 0.238D+00 Coeff: 0.783D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=7.45D-07 DE=-2.21D-10 OVMax= 1.70D-06 Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1479.00835975 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737533300D+03 PE=-7.609459200787D+03 EE= 2.591785515827D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Tue Mar 6 15:59:23 2018, MaxMem= 3087007744 cpu: 10486.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 15:59:23 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38768360D+02 Leave Link 801 at Tue Mar 6 15:59:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 15:59:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 15:59:24 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 15:59:24 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 15:59:24 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45072 LenP2D= 97608. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 15:59:47 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 15:59:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 16:04:39 2018, MaxMem= 3087007744 cpu: 3498.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.09152605D-01-1.76482528D-01 1.69618030D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011998 -0.000108104 -0.000108461 2 6 -0.000068860 0.000020623 -0.000038750 3 6 -0.000268086 0.000176247 -0.000051360 4 6 0.000034560 -0.000073005 -0.000045552 5 6 -0.000346133 0.000266513 -0.000043272 6 6 -0.000030296 0.000016092 -0.000035629 7 6 -0.000240441 0.000174421 -0.000044701 8 8 -0.000004663 -0.000045864 -0.000116944 9 14 0.000069579 0.000030042 -0.000007556 10 1 0.000003239 -0.000005155 -0.000006744 11 6 0.000019406 -0.000035174 -0.000048517 12 6 0.000027213 -0.000063488 0.000073774 13 6 0.000081739 -0.000031697 0.000031143 14 6 0.000056187 0.000011930 0.000022566 15 6 0.000137072 -0.000108530 0.000064829 16 6 0.000096165 -0.000021464 0.000044758 17 6 0.000187591 -0.000154400 0.000094414 18 6 0.000160092 -0.000110091 0.000085498 19 1 0.000000702 0.000006345 -0.000000027 20 1 0.000012183 -0.000009473 0.000005396 21 1 0.000005615 0.000001112 0.000003183 22 1 0.000019601 -0.000018433 0.000009694 23 1 0.000016213 -0.000012230 0.000008035 24 1 0.000009789 -0.000002150 0.000010036 25 1 -0.000001750 -0.000011002 0.000012363 26 6 0.000025783 -0.000030000 -0.000019636 27 6 -0.000008158 -0.000080319 0.000057006 28 1 -0.000026276 0.000019273 -0.000005891 29 1 -0.000031719 0.000019292 -0.000005209 30 1 0.000020569 -0.000011614 0.000000469 31 1 0.000001184 -0.000003061 -0.000005739 32 1 0.000005309 0.000001739 0.000000518 33 1 -0.000006561 -0.000008943 0.000002795 34 1 0.000000552 -0.000003539 -0.000005333 35 1 0.000002933 -0.000002326 -0.000004968 36 1 -0.000047987 0.000026921 -0.000008922 37 1 0.000006059 -0.000003314 -0.000002357 38 1 0.000000000 -0.000007628 0.000009836 39 8 0.000078290 0.000057811 0.000071654 40 1 0.000012688 0.000003447 0.000012976 41 8 -0.000017360 0.000119947 -0.000013153 42 1 -0.000004022 0.000009247 -0.000002220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346133 RMS 0.000073897 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 16:04:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt321 Step number 1 out of a maximum of 300 Point Number: 321 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454381 -0.333038 -1.305796 2 6 1.493666 -0.363550 0.524598 3 6 2.273188 0.533466 1.251369 4 6 0.740018 -1.310636 1.216904 5 6 2.304393 0.480784 2.638685 6 6 0.792509 -1.381346 2.600565 7 6 1.574778 -0.484885 3.315545 8 8 -0.330123 -0.548729 -1.290009 9 14 -1.629408 0.392480 -1.307630 10 1 1.199417 0.912202 -1.898403 11 6 1.523156 -1.982680 -2.139784 12 6 3.325253 -0.157695 -1.574700 13 6 -2.246668 0.918246 0.365959 14 6 -3.436124 0.424374 0.905757 15 6 -1.507141 1.829424 1.126337 16 6 -3.874675 0.828275 2.160423 17 6 -1.938248 2.234902 2.381217 18 6 -3.126100 1.734097 2.898813 19 1 -4.026454 -0.279467 0.331207 20 1 -0.578065 2.229663 0.732093 21 1 -4.801652 0.437626 2.561748 22 1 -1.350383 2.940111 2.955454 23 1 -3.467071 2.050677 3.876752 24 1 3.446604 0.244240 -2.588146 25 1 3.823141 0.533672 -0.897404 26 6 2.964062 -2.388048 -2.438671 27 6 3.880976 -1.569909 -1.522864 28 1 1.607104 -0.532506 4.396495 29 1 2.848589 1.295596 0.743536 30 1 0.094810 -1.983873 0.668575 31 1 3.106472 -3.461129 -2.309278 32 1 3.206094 -2.151471 -3.477447 33 1 3.826516 -1.954630 -0.498900 34 1 1.028107 -2.666401 -1.448471 35 1 0.885054 -1.930194 -3.020045 36 1 2.903058 1.195770 3.188389 37 1 0.209135 -2.129651 3.121407 38 1 4.922636 -1.638049 -1.840076 39 8 -1.197083 1.730343 -2.169635 40 1 -1.833387 2.447731 -2.210899 41 8 -2.901312 -0.390715 -1.988881 42 1 -2.706532 -0.970726 -2.728172 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.62348 # OF POINTS ALONG THE PATH = 321 # OF STEPS = 1 Calculating another point on the path. Point Number322 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 16:04:39 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454471 -0.333864 -1.306620 2 6 0 1.492195 -0.363247 0.523725 3 6 0 2.268035 0.536997 1.250419 4 6 0 0.740689 -1.312012 1.215993 5 6 0 2.297595 0.485956 2.637834 6 6 0 0.791731 -1.381122 2.599788 7 6 0 1.570168 -0.481327 3.314773 8 8 0 -0.330172 -0.549405 -1.291725 9 14 0 -1.628826 0.392745 -1.307700 10 1 0 1.200150 0.911103 -1.900012 11 6 0 1.523531 -1.983369 -2.140728 12 6 0 3.325777 -0.158965 -1.573248 13 6 0 -2.245094 0.917613 0.366558 14 6 0 -3.434963 0.424560 0.906195 15 6 0 -1.504459 1.827352 1.127567 16 6 0 -3.872761 0.827784 2.161344 17 6 0 -1.934627 2.231903 2.383071 18 6 0 -3.122896 1.731915 2.900499 19 1 0 -4.026217 -0.278081 0.331130 20 1 0 -0.575237 2.227236 0.733333 21 1 0 -4.800122 0.437856 2.562483 22 1 0 -1.345775 2.935848 2.957849 23 1 0 -3.463221 2.047848 3.878872 24 1 0 3.448937 0.243850 -2.586114 25 1 0 3.822933 0.531380 -0.894352 26 6 0 2.964555 -2.388648 -2.439043 27 6 0 3.880808 -1.571485 -1.521747 28 1 0 1.601214 -0.527651 4.395818 29 1 0 2.841591 1.300399 0.742317 30 1 0 0.098180 -1.987776 0.667569 31 1 0 3.106732 -3.461876 -2.310600 32 1 0 3.207351 -2.151068 -3.477414 33 1 0 3.825003 -1.956836 -0.498087 34 1 0 1.028235 -2.667225 -1.449719 35 1 0 0.885732 -1.930751 -3.021199 36 1 0 2.893193 1.203482 3.187563 37 1 0 0.210135 -2.130737 3.120736 38 1 0 4.922804 -1.639853 -1.837802 39 8 0 -1.195878 1.731150 -2.168581 40 1 0 -1.831237 2.449475 -2.207994 41 8 0 -2.901574 -0.388946 -1.989089 42 1 0 -2.707447 -0.968634 -2.728804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830970 0.000000 3 C 2.821124 1.393002 0.000000 4 C 2.798185 1.394329 2.398501 0.000000 5 C 4.116028 2.416459 1.388668 2.770971 0.000000 6 C 4.098293 2.415939 2.771183 1.386460 2.398969 7 C 4.625193 2.794633 2.405319 2.404777 1.386735 8 O 1.797674 2.579057 3.793870 2.831424 4.839273 9 Si 3.167756 3.696811 4.663723 3.858733 5.567109 10 H 1.402404 2.753862 3.347469 3.855234 4.687982 11 C 1.849694 3.118506 4.290269 3.511572 5.434279 12 C 1.898280 2.793035 3.094556 3.973923 4.382498 13 C 4.248823 3.953812 4.614587 3.821998 5.097160 14 C 5.420178 5.004379 5.714484 4.532960 5.988703 15 C 4.399022 3.760756 3.988962 3.860585 4.305330 16 C 6.461858 5.734379 6.214798 5.172652 6.198160 17 C 5.628763 4.683490 4.670972 4.591157 4.585296 18 C 6.551304 5.598020 5.763049 5.199071 5.568045 19 H 5.720427 5.522429 6.413038 4.957357 6.774602 20 H 3.852319 3.320966 3.347907 3.806691 3.861650 21 H 7.394961 6.662699 7.189589 5.964533 7.098280 22 H 6.059546 4.986288 4.661483 5.042986 4.402105 23 H 7.532966 6.451864 6.483729 6.004369 6.096449 24 H 2.439007 3.724044 4.024855 4.920502 5.354796 25 H 2.555039 2.871174 2.649110 4.165559 3.847734 26 C 2.790138 3.879186 4.759902 4.411804 5.872211 27 C 2.732233 3.368867 3.838181 4.174074 4.903238 28 H 5.707617 3.877115 3.386984 3.386298 2.145426 29 H 2.965310 2.153223 1.081626 3.385683 2.133596 30 H 2.910734 2.145474 3.379714 1.081778 3.852106 31 H 3.677281 4.499069 5.419895 4.759930 6.381777 32 H 3.329739 4.706079 5.519096 5.368101 6.721444 33 H 2.984491 3.004267 3.420618 3.587042 4.258428 34 H 2.376284 3.068884 4.369770 3.004215 5.316194 35 H 2.411076 3.923181 5.123208 4.284585 6.313357 36 H 4.962966 3.393150 2.141856 3.853319 1.082489 37 H 4.937470 3.392958 3.853550 2.140056 3.381977 38 H 3.743941 4.356100 4.617747 5.188760 5.607326 39 O 3.468661 4.342896 5.011413 4.946359 6.070954 40 H 4.399469 5.139931 5.694052 5.699761 6.662185 41 O 4.409527 5.061630 6.170628 4.938692 7.014644 42 H 4.443771 5.346253 6.546493 5.250617 7.481115 6 7 8 9 10 6 C 0.000000 7 C 1.388091 0.000000 8 O 4.134525 4.983548 0.000000 9 Si 4.926882 5.689009 1.604494 0.000000 10 H 5.066488 5.410153 2.201132 2.936432 0.000000 11 C 4.834328 5.658692 2.492644 4.034501 2.922411 12 C 5.032821 5.203732 3.687501 4.992293 2.402106 13 C 4.415179 5.020481 2.927280 1.859681 4.123964 14 C 4.898335 5.627896 3.926727 2.857355 5.440201 15 C 4.211202 4.423482 3.588997 2.829150 4.161809 16 C 5.179670 5.715736 5.135199 4.154368 6.498921 17 C 4.531439 4.529158 4.879967 4.134950 5.469564 18 C 5.010562 5.205277 5.529780 4.662034 6.512093 19 H 5.438395 6.345310 4.045741 2.980479 5.805778 20 H 4.286316 4.313108 3.445381 2.939596 3.437834 21 H 5.880382 6.480080 5.984150 5.003746 7.492735 22 H 4.830463 4.506351 5.589035 4.974173 5.846378 23 H 5.612353 5.661266 6.580030 5.744989 7.512304 24 H 6.049369 6.235073 4.072636 5.238339 2.443974 25 H 5.005484 4.880293 4.309789 5.469163 2.834525 26 C 5.579076 6.220015 3.943904 5.487734 3.780481 27 C 5.154191 5.469865 4.339345 5.853211 3.673181 28 H 2.146951 1.082482 6.006569 6.618943 6.470575 29 H 3.852620 3.377661 4.197521 5.001103 3.134929 30 H 2.140681 3.382872 2.468042 3.542755 4.026202 31 H 5.813835 6.549009 4.618756 6.187844 4.788171 32 H 6.584864 7.183468 4.456078 5.879392 3.986722 33 H 4.373674 4.668974 4.458274 5.993351 4.132835 34 H 4.255409 5.269936 2.520991 4.055065 3.610644 35 H 5.648577 6.535581 2.525395 3.828539 3.071165 36 H 3.382572 2.145963 5.790226 6.427545 5.369850 37 H 1.082388 2.146601 4.718300 5.418559 5.953220 38 H 6.068353 6.255508 5.392684 6.880139 4.513248 39 O 6.031100 6.527881 2.592152 1.649208 2.546675 40 H 6.683428 7.117592 3.476496 2.254249 3.413319 41 O 5.973501 6.938009 2.669114 1.641712 4.303743 42 H 6.388137 7.420262 2.809339 2.244173 4.414705 11 12 13 14 15 11 C 0.000000 12 C 2.626513 0.000000 13 C 5.376310 5.996371 0.000000 14 C 6.298295 7.224662 1.396459 0.000000 15 C 5.862769 5.879714 1.398320 2.396597 0.000000 16 C 7.451870 8.169443 2.424588 1.389120 2.770683 17 C 7.084640 7.002896 2.426947 2.774645 1.387442 18 C 7.797857 8.073117 2.802585 2.404955 2.402443 19 H 6.310134 7.595568 2.145539 1.083506 3.380299 20 H 5.513097 5.121736 2.153615 3.384901 1.085717 21 H 8.244459 9.137324 3.403002 2.146422 3.853710 22 H 7.643761 7.206393 3.405413 3.857532 2.145664 23 H 8.795111 8.982546 3.885565 3.387133 3.384530 24 H 2.977593 1.096963 6.449358 7.721202 6.390230 25 H 3.628314 1.088411 6.209671 7.478665 5.843698 26 C 1.526366 2.419002 6.778141 7.749748 7.104044 27 C 2.471749 1.518527 6.876625 7.962387 6.897250 28 H 6.697132 6.224130 5.754808 6.200585 5.086522 29 H 4.564248 2.779572 5.114888 6.339485 4.394797 30 H 3.149313 4.333957 3.744706 4.284788 4.163562 31 H 2.172871 3.391296 7.415466 8.261109 7.814090 32 H 2.156410 2.758323 7.343165 8.364821 7.696417 33 H 2.827676 2.153494 6.771717 7.768537 6.735429 34 H 1.091087 3.403722 5.183107 5.918581 5.766989 35 H 1.088478 3.345087 5.421452 6.296056 6.086757 36 H 6.357882 4.970785 5.868712 6.771773 4.896135 37 H 5.424917 5.968969 4.786030 4.971969 4.751739 38 H 3.429989 2.193972 7.923294 9.035684 7.881918 39 O 4.603651 4.936833 2.861752 4.021806 3.311959 40 H 5.559594 5.813919 3.024268 4.046034 3.408782 41 O 4.706031 6.245455 2.772568 3.054336 4.071542 42 H 4.390523 6.196020 3.654171 3.960239 4.912873 16 17 18 19 20 16 C 0.000000 17 C 2.403555 0.000000 18 C 1.387840 1.389138 0.000000 19 H 2.143868 3.858138 3.384927 0.000000 20 H 3.856339 2.137662 3.381201 4.283415 0.000000 21 H 1.083030 3.385536 2.145211 2.467880 4.939365 22 H 3.385854 1.082892 2.147301 4.941028 2.458522 23 H 2.146202 2.146601 1.082981 4.279414 4.273997 24 H 8.745662 7.591306 8.689434 8.041185 5.580907 25 H 8.285460 6.839794 8.005418 7.985374 4.986901 26 C 8.846348 8.282769 9.085527 7.810201 6.625743 27 C 8.912883 7.970737 8.917431 8.223570 6.274711 28 H 6.065845 4.916143 5.445992 6.946363 5.073474 29 H 6.878918 5.135370 6.357598 7.058857 3.540313 30 H 5.091867 4.988080 5.403462 4.477377 4.268974 31 H 9.333423 8.936720 9.640502 8.245863 7.428890 32 H 9.528753 8.944029 9.789145 8.386752 7.155970 33 H 8.607105 7.682444 8.569164 8.071399 6.195560 34 H 7.019588 6.889868 7.450417 5.867446 5.593977 35 H 7.557217 7.381615 8.034347 6.172250 5.789628 36 H 6.853642 5.001270 6.046071 7.631020 4.370506 37 H 5.132574 4.916989 5.106631 5.400085 5.030749 38 H 9.972180 8.934799 9.927417 9.308258 7.196775 39 O 5.170109 4.638323 5.423004 4.277427 3.008721 40 H 5.088106 4.597381 5.317893 4.324887 3.205984 41 O 4.432801 5.188412 5.334333 2.580800 4.434843 42 H 5.338411 6.080457 6.257365 3.402825 5.171682 21 22 23 24 25 21 H 0.000000 22 H 4.281214 0.000000 23 H 2.472298 2.473945 0.000000 24 H 9.725877 7.808434 9.634749 0.000000 25 H 9.290616 6.880150 8.841459 1.756304 0.000000 26 C 9.658913 8.720988 10.045638 2.680728 3.413128 27 C 9.801884 8.228001 9.808212 2.148216 2.195225 28 H 6.728330 4.769520 5.705167 7.263379 5.834679 29 H 7.902706 5.011717 7.081477 3.544520 2.057452 30 H 5.785132 5.618937 6.267560 5.176310 4.760202 31 H 10.073390 9.408094 10.575013 3.731678 4.297068 32 H 10.358693 9.381912 10.781576 2.566790 3.774477 33 H 9.460150 7.913204 9.397526 3.056845 2.519573 34 H 7.727162 7.513787 8.414213 3.952917 4.283672 35 H 8.313648 8.025735 9.074890 3.389426 4.383231 36 H 7.756546 4.585053 6.449408 5.879208 4.240067 37 H 5.657915 5.302610 5.615060 6.978298 6.021636 38 H 10.872657 9.123069 10.798376 2.506111 2.610377 39 O 6.086555 5.268211 6.466284 4.894967 5.315221 40 H 5.968110 5.211350 6.314635 5.734806 6.113459 41 O 5.000489 6.160110 6.378587 6.409826 6.874914 42 H 5.861333 7.031156 7.302859 6.276268 6.947022 26 27 28 29 30 26 C 0.000000 27 C 1.532550 0.000000 28 H 7.213691 6.426796 0.000000 29 H 4.872909 3.801799 4.269469 0.000000 30 H 4.245920 4.390293 4.276788 4.282987 0.000000 31 H 1.090197 2.189763 7.473440 5.663026 4.482616 32 H 1.092525 2.148045 8.197740 5.463748 5.184062 33 H 2.166597 1.095211 5.562205 3.621503 3.904987 34 H 2.192191 3.056634 6.251111 4.882143 2.410303 35 H 2.206825 3.368666 7.582397 5.331957 3.772333 36 H 6.675865 5.554585 2.475058 2.447709 4.934226 37 H 6.210030 5.944682 2.476050 4.934990 2.459878 38 H 2.181038 1.091018 7.150383 4.430976 5.447470 39 O 5.861321 6.090856 7.484467 4.996001 4.852704 40 H 6.816189 7.019011 8.015943 5.644469 5.628562 41 O 6.213915 6.900545 7.814178 6.580152 4.314234 42 H 5.854229 6.724992 8.337822 6.927410 4.521675 31 32 33 34 35 31 H 0.000000 32 H 1.757782 0.000000 33 H 2.462978 3.048870 0.000000 34 H 2.385945 3.021012 3.038449 0.000000 35 H 2.789648 2.376255 3.873769 1.741335 0.000000 36 H 7.213941 7.468173 4.943672 6.321773 7.238925 37 H 6.297746 7.247020 5.117948 4.673988 6.182215 38 H 2.615612 2.427437 1.760818 4.046452 4.216989 39 O 6.745379 6.014407 6.449887 4.980877 4.297624 40 H 7.703125 6.940014 7.371052 5.910345 5.218199 41 O 6.756183 6.529866 7.065990 4.574372 4.217357 42 H 6.340017 6.078108 6.973202 4.298440 3.731233 36 37 38 39 40 36 H 0.000000 37 H 4.280220 0.000000 38 H 6.120307 6.858375 0.000000 39 O 6.759231 6.698352 6.993665 0.000000 40 H 7.279064 7.317165 7.904222 0.959805 0.000000 41 O 7.931763 6.231122 7.925185 2.726980 3.041409 42 H 8.431408 6.639268 7.711365 3.144443 3.566855 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3883046 0.2195050 0.1639633 Leave Link 202 at Tue Mar 6 16:04:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.2274762354 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033142806 Hartrees. Nuclear repulsion after empirical dispersion term = 2065.2241619548 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3446 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20503 GePol: Number of points with low weight = 190 GePol: Fraction of low-weight points (<1% of avg) = 5.51% GePol: Cavity surface area = 389.092 Ang**2 GePol: Cavity volume = 491.392 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151639988 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2065.2089979560 Hartrees. Leave Link 301 at Tue Mar 6 16:04:40 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45077 LenP2D= 97624. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.69D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 16:04:43 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 16:04:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000001 0.000042 Rot= 1.000000 -0.000019 0.000018 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46679051791 Leave Link 401 at Tue Mar 6 16:04:52 2018, MaxMem= 3087007744 cpu: 101.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35624748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 5.93D-15 for 1643 618. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1808. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-13 for 1333 1267. E= -1479.00835762644 DIIS: error= 1.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00835762644 IErMin= 1 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.20D-04 OVMax= 1.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1479.00838566401 Delta-E= -0.000028037574 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00838566401 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=8.37D-05 DE=-2.80D-05 OVMax= 3.20D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 1.09D+00 E= -1479.00838737847 Delta-E= -0.000001714463 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00838737847 IErMin= 3 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.270D+00 0.772D+00 Coeff: -0.416D-01 0.270D+00 0.772D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=6.00D-05 DE=-1.71D-06 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.96D-07 CP: 1.00D+00 1.12D+00 8.45D-01 E= -1479.00838747486 Delta-E= -0.000000096388 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00838747486 IErMin= 4 ErrMin= 7.00D-06 ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.113D+00 0.459D+00 0.652D+00 Coeff: 0.230D-02-0.113D+00 0.459D+00 0.652D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.49D-07 MaxDP=2.83D-05 DE=-9.64D-08 OVMax= 5.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 1.00D+00 1.12D+00 1.04D+00 7.15D-01 E= -1479.00838754234 Delta-E= -0.000000067481 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00838754234 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 7.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.556D-01 0.110D+00 0.214D+00 0.728D+00 Coeff: 0.317D-02-0.556D-01 0.110D+00 0.214D+00 0.728D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=6.02D-06 DE=-6.75D-08 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.02D-08 CP: 1.00D+00 1.12D+00 1.06D+00 7.48D-01 8.46D-01 E= -1479.00838754388 Delta-E= -0.000000001536 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00838754388 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.131D-01 0.280D-02 0.290D-01 0.311D+00 0.669D+00 Coeff: 0.115D-02-0.131D-01 0.280D-02 0.290D-01 0.311D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.96D-06 DE=-1.54D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-08 CP: 1.00D+00 1.12D+00 1.06D+00 7.50D-01 8.98D-01 CP: 8.50D-01 E= -1479.00838754414 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00838754414 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04 0.348D-02-0.150D-01-0.203D-01 0.114D-01 0.238D+00 Coeff-Com: 0.782D+00 Coeff: -0.381D-04 0.348D-02-0.150D-01-0.203D-01 0.114D-01 0.238D+00 Coeff: 0.782D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=7.32D-07 DE=-2.65D-10 OVMax= 1.68D-06 Error on total polarization charges = 0.00931 SCF Done: E(RM062X) = -1479.00838754 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737480756D+03 PE=-7.610021717790D+03 EE= 2.592066851534D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.52 (included in total energy above) Leave Link 502 at Tue Mar 6 16:19:26 2018, MaxMem= 3087007744 cpu: 10432.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 16:19:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.39793985D+02 Leave Link 801 at Tue Mar 6 16:19:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 16:19:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 16:19:27 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 16:19:27 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 16:19:27 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45077 LenP2D= 97624. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 16:19:50 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 16:19:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 16:24:42 2018, MaxMem= 3087007744 cpu: 3499.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.09396588D-01-1.76466751D-01 1.70257300D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013169 -0.000105728 -0.000105750 2 6 -0.000067558 0.000020651 -0.000037824 3 6 -0.000262301 0.000171160 -0.000050268 4 6 0.000030467 -0.000068541 -0.000043949 5 6 -0.000341683 0.000260602 -0.000043466 6 6 -0.000035389 0.000019837 -0.000034784 7 6 -0.000241276 0.000173871 -0.000043606 8 8 -0.000004216 -0.000043231 -0.000115469 9 14 0.000068995 0.000032686 -0.000009952 10 1 0.000003298 -0.000005064 -0.000006560 11 6 0.000018627 -0.000034560 -0.000047042 12 6 0.000027132 -0.000063487 0.000072495 13 6 0.000080079 -0.000030721 0.000029319 14 6 0.000058116 0.000007401 0.000024267 15 6 0.000133385 -0.000103028 0.000061549 16 6 0.000099147 -0.000027711 0.000046672 17 6 0.000185579 -0.000152352 0.000091250 18 6 0.000160638 -0.000112163 0.000085775 19 1 0.000000881 0.000005485 0.000000163 20 1 0.000012284 -0.000008947 0.000005050 21 1 0.000005895 0.000000123 0.000003602 22 1 0.000019308 -0.000017506 0.000009415 23 1 0.000016362 -0.000012516 0.000008037 24 1 0.000009629 -0.000002171 0.000009670 25 1 -0.000001712 -0.000010377 0.000012261 26 6 0.000024614 -0.000030645 -0.000018190 27 6 -0.000008241 -0.000079946 0.000056445 28 1 -0.000026387 0.000019108 -0.000005950 29 1 -0.000030649 0.000018249 -0.000005121 30 1 0.000019825 -0.000011161 0.000000634 31 1 0.000001041 -0.000003195 -0.000005465 32 1 0.000005204 0.000001563 0.000000422 33 1 -0.000006444 -0.000008906 0.000002936 34 1 0.000000424 -0.000003474 -0.000005172 35 1 0.000002860 -0.000002250 -0.000004872 36 1 -0.000046910 0.000025981 -0.000008793 37 1 0.000005077 -0.000002845 -0.000002213 38 1 0.000000054 -0.000007623 0.000009661 39 8 0.000078889 0.000058215 0.000070075 40 1 0.000011906 0.000004093 0.000012410 41 8 -0.000016262 0.000119987 -0.000015323 42 1 -0.000003859 0.000009135 -0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341683 RMS 0.000072951 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 16:24:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt322 Step number 1 out of a maximum of 300 Point Number: 322 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454471 -0.333864 -1.306620 2 6 1.492195 -0.363247 0.523725 3 6 2.268035 0.536997 1.250419 4 6 0.740689 -1.312012 1.215993 5 6 2.297595 0.485956 2.637834 6 6 0.791731 -1.381122 2.599788 7 6 1.570168 -0.481327 3.314773 8 8 -0.330172 -0.549405 -1.291725 9 14 -1.628826 0.392745 -1.307700 10 1 1.200150 0.911103 -1.900012 11 6 1.523531 -1.983369 -2.140728 12 6 3.325777 -0.158965 -1.573248 13 6 -2.245094 0.917613 0.366558 14 6 -3.434963 0.424560 0.906195 15 6 -1.504459 1.827352 1.127567 16 6 -3.872761 0.827784 2.161344 17 6 -1.934627 2.231903 2.383071 18 6 -3.122896 1.731915 2.900499 19 1 -4.026217 -0.278081 0.331130 20 1 -0.575237 2.227236 0.733333 21 1 -4.800122 0.437856 2.562483 22 1 -1.345775 2.935848 2.957849 23 1 -3.463221 2.047848 3.878872 24 1 3.448937 0.243850 -2.586114 25 1 3.822933 0.531380 -0.894352 26 6 2.964555 -2.388648 -2.439043 27 6 3.880808 -1.571485 -1.521747 28 1 1.601214 -0.527651 4.395818 29 1 2.841591 1.300399 0.742317 30 1 0.098180 -1.987776 0.667569 31 1 3.106732 -3.461876 -2.310600 32 1 3.207351 -2.151068 -3.477414 33 1 3.825003 -1.956836 -0.498087 34 1 1.028235 -2.667225 -1.449719 35 1 0.885732 -1.930751 -3.021199 36 1 2.893193 1.203482 3.187563 37 1 0.210135 -2.130737 3.120736 38 1 4.922804 -1.639853 -1.837802 39 8 -1.195878 1.731150 -2.168581 40 1 -1.831237 2.449475 -2.207994 41 8 -2.901574 -0.388946 -1.989089 42 1 -2.707447 -0.968634 -2.728804 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.73499 # OF POINTS ALONG THE PATH = 322 # OF STEPS = 1 Calculating another point on the path. Point Number323 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 16:24:42 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454569 -0.334684 -1.307436 2 6 0 1.490726 -0.362943 0.522859 3 6 0 2.262930 0.540470 1.249472 4 6 0 0.741287 -1.313317 1.215096 5 6 0 2.290801 0.491084 2.636984 6 6 0 0.790837 -1.380810 2.599025 7 6 0 1.565475 -0.477733 3.314008 8 8 0 -0.330217 -0.550049 -1.293444 9 14 0 -1.628239 0.393036 -1.307793 10 1 0 1.200906 0.910018 -1.901603 11 6 0 1.523894 -1.984055 -2.141655 12 6 0 3.326304 -0.160249 -1.571804 13 6 0 -2.243523 0.916988 0.367135 14 6 0 -3.433744 0.424665 0.906665 15 6 0 -1.501808 1.825332 1.128747 16 6 0 -3.870759 0.827171 2.162319 17 6 0 -1.931001 2.228906 2.384900 18 6 0 -3.119634 1.729654 2.902208 19 1 0 -4.025896 -0.276816 0.331109 20 1 0 -0.572486 2.224931 0.734483 21 1 0 -4.798458 0.437898 2.563314 22 1 0 -1.341192 2.931629 2.960193 23 1 0 -3.459292 2.044912 3.881031 24 1 0 3.451259 0.243428 -2.584095 25 1 0 3.822735 0.529086 -0.891333 26 6 0 2.965032 -2.389269 -2.439390 27 6 0 3.880636 -1.573076 -1.520625 28 1 0 1.595210 -0.522747 4.395146 29 1 0 2.834709 1.305083 0.741105 30 1 0 0.101454 -1.991566 0.666580 31 1 0 3.106964 -3.462642 -2.311877 32 1 0 3.208594 -2.150709 -3.477360 33 1 0 3.823493 -1.959041 -0.497266 34 1 0 1.028338 -2.668036 -1.450949 35 1 0 0.886405 -1.931301 -3.022338 36 1 0 2.883377 1.211094 3.186730 37 1 0 0.210957 -2.131680 3.120079 38 1 0 4.922964 -1.641685 -1.835531 39 8 0 -1.194659 1.731983 -2.167540 40 1 0 -1.829093 2.451218 -2.205160 41 8 0 -2.901821 -0.387151 -1.989332 42 1 0 -2.708336 -0.966527 -2.729461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830870 0.000000 3 C 2.820837 1.392990 0.000000 4 C 2.798153 1.394296 2.398563 0.000000 5 C 4.115777 2.416403 1.388670 2.771032 0.000000 6 C 4.098214 2.415856 2.771221 1.386459 2.399025 7 C 4.624988 2.794509 2.405304 2.404770 1.386747 8 O 1.797787 2.578720 3.792105 2.832574 4.837557 9 Si 3.167536 3.694690 4.658598 3.858920 5.561452 10 H 1.402377 2.753623 3.345704 3.855941 4.686378 11 C 1.849636 3.119093 4.291753 3.511430 5.435977 12 C 1.898343 2.792498 3.095379 3.972239 4.382966 13 C 4.248148 3.950581 4.607429 3.821308 5.088586 14 C 5.419821 5.001803 5.708153 4.532835 5.980704 15 C 4.397820 3.756448 3.979786 3.858762 4.294051 16 C 6.461287 5.731468 6.207868 5.172030 6.188949 17 C 5.627381 4.679005 4.661445 4.588781 4.572437 18 C 6.550262 5.594255 5.754797 5.197378 5.556726 19 H 5.720461 5.520625 6.407860 4.958004 6.768115 20 H 3.850976 3.316432 3.337994 3.804759 3.850214 21 H 7.394588 6.660228 7.183307 5.964329 7.089841 22 H 6.057865 4.981421 4.651226 5.040005 4.387721 23 H 7.531846 6.448082 6.475513 6.002481 6.084866 24 H 2.439435 3.723512 4.024500 4.919477 5.354219 25 H 2.554887 2.869481 2.648805 4.162549 3.846724 26 C 2.790007 3.880012 4.762775 4.411120 5.875423 27 C 2.732190 3.369261 3.841547 4.172188 4.906530 28 H 5.707415 3.876991 3.386967 3.386282 2.145422 29 H 2.964817 2.153192 1.081667 3.385721 2.133726 30 H 2.910828 2.145494 3.379785 1.081794 3.852179 31 H 3.677422 4.500676 5.424067 4.759786 6.386650 32 H 3.329133 4.706266 5.520840 5.367306 6.723587 33 H 2.984411 3.004994 3.425494 3.584569 4.263306 34 H 2.376300 3.069718 4.371613 3.004240 5.318368 35 H 2.410994 3.923440 5.123753 4.284719 6.314128 36 H 4.962706 3.393122 2.141882 3.853380 1.082489 37 H 4.937474 3.392902 3.853588 2.140076 3.382014 38 H 3.743915 4.356311 4.621129 5.186576 5.610738 39 O 3.468328 4.340306 5.005057 4.946106 6.063968 40 H 4.398817 5.136418 5.685956 5.698836 6.652969 41 O 4.409748 5.060253 6.166441 4.939472 7.009809 42 H 4.444228 5.345467 6.543426 5.251637 7.477615 6 7 8 9 10 6 C 0.000000 7 C 1.388097 0.000000 8 O 4.135002 4.982720 0.000000 9 Si 4.925615 5.684989 1.604518 0.000000 10 H 5.066724 5.409377 2.201360 2.936655 0.000000 11 C 4.834803 5.659947 2.492702 4.035076 2.921918 12 C 5.031319 5.203121 3.687759 4.992327 2.402406 13 C 4.412318 5.013759 2.927535 1.859700 4.124477 14 C 4.896009 5.621549 3.927140 2.857388 5.440764 15 C 4.206814 4.414487 3.589160 2.829166 4.162389 16 C 5.176521 5.708048 5.135609 4.154401 6.499547 17 C 4.525959 4.518239 4.880094 4.134980 5.470138 18 C 5.005866 5.195420 5.530045 4.662072 6.512716 19 H 5.437202 6.340464 4.046218 2.980513 5.806293 20 H 4.282118 4.304558 3.445533 2.939616 3.438439 21 H 5.877856 6.473142 5.984631 5.003775 7.493380 22 H 4.824222 4.494179 5.589059 4.974188 5.846899 23 H 5.607380 5.650976 6.580283 5.745028 7.512941 24 H 6.048200 6.234090 4.073689 5.239526 2.444223 25 H 5.002270 4.877889 4.309667 5.468553 2.835444 26 C 5.579403 6.222084 3.943930 5.488158 3.779768 27 C 5.153187 5.471145 4.339294 5.853085 3.673125 28 H 2.146937 1.082483 6.005670 6.614590 6.469724 29 H 3.852701 3.377754 4.194957 4.994770 3.131979 30 H 2.140705 3.382887 2.471033 3.546310 4.027846 31 H 5.815103 6.552591 4.618941 6.188424 4.787644 32 H 6.584888 7.184802 4.455871 5.879849 3.985207 33 H 4.372456 4.671053 4.457854 5.992546 4.132992 34 H 4.256248 5.271694 2.521180 4.055621 3.610448 35 H 5.649062 6.536306 2.525292 3.829575 3.070514 36 H 3.382615 2.145973 5.787985 6.420641 5.367726 37 H 1.082388 2.146594 4.719493 5.418753 5.953924 38 H 6.066945 6.256619 5.392720 6.880179 4.513232 39 O 6.029247 6.522925 2.592098 1.649223 2.546582 40 H 6.680469 7.110771 3.476414 2.254267 3.412966 41 O 5.972948 6.934722 2.669072 1.641706 4.303803 42 H 6.388161 7.418079 2.809101 2.244139 4.414628 11 12 13 14 15 11 C 0.000000 12 C 2.626724 0.000000 13 C 5.376199 5.995240 0.000000 14 C 6.298599 7.223792 1.396459 0.000000 15 C 5.861896 5.877599 1.398314 2.396573 0.000000 16 C 7.451810 8.168010 2.424593 1.389122 2.770655 17 C 7.083434 7.000201 2.426968 2.774653 1.387443 18 C 7.797086 8.070851 2.802605 2.404965 2.402432 19 H 6.311053 7.595361 2.145534 1.083505 3.380277 20 H 5.512036 5.119434 2.153607 3.384878 1.085708 21 H 8.244678 9.136122 3.403002 2.146417 3.853681 22 H 7.642088 7.203070 3.405427 3.857541 2.145666 23 H 8.794172 8.980003 3.885585 3.387139 3.384528 24 H 2.978619 1.096952 6.449340 7.721497 6.389091 25 H 3.628203 1.088424 6.207552 7.476643 5.840525 26 C 1.526343 2.419040 6.777682 7.749751 7.102614 27 C 2.471602 1.518546 6.875273 7.961335 6.894856 28 H 6.698528 6.223550 5.747485 6.193340 5.076845 29 H 4.565849 2.781800 5.106752 6.332144 4.384781 30 H 3.147948 4.331713 3.748102 4.288756 4.165663 31 H 2.172856 3.391403 7.415253 8.261418 7.812896 32 H 2.156409 2.758067 7.342785 8.364979 7.694999 33 H 2.827153 2.153481 6.769595 7.766631 6.732327 34 H 1.091091 3.403564 5.182943 5.918895 5.766006 35 H 1.088476 3.345711 5.421967 6.296930 6.086654 36 H 6.359942 4.971962 5.858474 6.761892 4.882871 37 H 5.425075 5.967050 4.785138 4.971714 4.749411 38 H 3.429957 2.193975 7.921937 9.034600 7.879394 39 O 4.604361 4.937059 2.861627 4.021606 3.311882 40 H 5.560414 5.813692 3.023626 4.045402 3.407900 41 O 4.707469 6.246228 2.772557 3.054306 4.071552 42 H 4.392340 6.197349 3.654119 3.960182 4.912835 16 17 18 19 20 16 C 0.000000 17 C 2.403553 0.000000 18 C 1.387841 1.389139 0.000000 19 H 2.143871 3.858145 3.384935 0.000000 20 H 3.856301 2.137628 3.381168 4.283397 0.000000 21 H 1.083030 3.385535 2.145212 2.467874 4.939327 22 H 3.385862 1.082893 2.147315 4.941036 2.458478 23 H 2.146199 2.146610 1.082982 4.279416 4.273970 24 H 8.745351 7.589582 8.688212 8.042196 5.579412 25 H 8.282723 6.835830 8.001800 7.984037 4.983687 26 C 8.845861 8.280849 9.084127 7.810966 6.624073 27 C 8.911195 7.967642 8.914778 8.223287 6.272213 28 H 6.056783 4.903759 5.434329 6.940728 5.064493 29 H 6.871067 5.125183 6.348609 7.052546 3.529185 30 H 5.095192 4.989577 5.405638 4.481955 4.270556 31 H 9.333249 8.935017 9.639354 8.246972 7.427459 32 H 9.528431 8.942179 9.787880 8.387715 7.154189 33 H 8.604527 7.678540 8.565624 8.070254 6.192532 34 H 7.019496 6.888502 7.449519 5.868470 5.592841 35 H 7.557807 7.381282 8.034376 6.173624 5.789329 36 H 6.842162 4.985691 6.032081 7.622762 4.357106 37 H 5.131521 4.913571 5.103940 5.400907 5.028410 38 H 9.970337 8.931425 9.924489 9.308023 7.194141 39 O 5.169901 4.638301 5.422903 4.277199 3.008626 40 H 5.087318 4.596570 5.317082 4.324439 3.204959 41 O 4.432790 5.188463 5.334368 2.580730 4.434856 42 H 5.338360 6.080438 6.257336 3.402757 5.171669 21 22 23 24 25 21 H 0.000000 22 H 4.281226 0.000000 23 H 2.472294 2.473976 0.000000 24 H 9.725815 7.805968 9.633219 0.000000 25 H 9.288050 6.875508 8.837483 1.756428 0.000000 26 C 9.658763 8.718430 10.043984 2.681128 3.413053 27 C 9.800471 8.224207 9.805216 2.148259 2.195096 28 H 6.719928 4.755445 5.692554 7.262351 5.832245 29 H 7.895423 5.000815 7.072548 3.544602 2.059908 30 H 5.788698 5.619585 6.269350 5.175256 4.756965 31 H 10.073599 9.405717 10.573598 3.731969 4.296995 32 H 10.358741 9.379382 10.780068 2.566846 3.774389 33 H 9.457828 7.908644 9.393619 3.056841 2.519139 34 H 7.727398 7.511930 8.413127 3.953629 4.282921 35 H 8.314462 8.025021 9.074793 3.391162 4.383689 36 H 7.745778 4.567115 6.434808 5.878885 4.240062 37 H 5.657469 5.298285 5.611924 6.976983 6.017976 38 H 10.871088 9.118872 10.795013 2.505975 2.610414 39 O 6.086296 5.268231 6.466197 4.896312 5.315064 40 H 5.967322 5.210538 6.313823 5.735856 6.112601 41 O 5.000452 6.160168 6.378626 6.411942 6.874937 42 H 5.861270 7.031135 7.302828 6.278991 6.947695 26 27 28 29 30 26 C 0.000000 27 C 1.532525 0.000000 28 H 7.216038 6.428274 0.000000 29 H 4.876554 3.806992 4.269583 0.000000 30 H 4.243265 4.386481 4.276791 4.283005 0.000000 31 H 1.090199 2.189774 7.477469 5.667983 4.479773 32 H 1.092527 2.148049 8.199368 5.466054 5.181881 33 H 2.166540 1.095215 5.564520 3.628466 3.899894 34 H 2.192147 3.056042 6.253034 4.884030 2.408455 35 H 2.206865 3.368812 7.583239 5.332315 3.771989 36 H 6.680008 5.559255 2.475045 2.447914 4.934297 37 H 6.209587 5.942618 2.476008 4.935072 2.459935 38 H 2.181060 1.091018 7.151735 4.436588 5.443339 39 O 5.861881 6.091021 7.479039 4.987811 4.855611 40 H 6.816804 7.018870 8.008393 5.634283 5.631361 41 O 6.215384 6.901292 7.810457 6.574704 4.318296 42 H 5.856231 6.726347 8.335315 6.923178 4.525342 31 32 33 34 35 31 H 0.000000 32 H 1.757797 0.000000 33 H 2.463136 3.048901 0.000000 34 H 2.386060 3.021173 3.037281 0.000000 35 H 2.789381 2.376499 3.873402 1.741318 0.000000 36 H 7.220005 7.471117 4.950293 6.324309 7.239826 37 H 6.297972 7.246544 5.115213 4.674407 6.182691 38 H 2.615462 2.427709 1.760825 4.045912 4.217369 39 O 6.746030 6.014945 6.449443 4.981505 4.298972 40 H 7.703881 6.940787 7.370143 5.911049 5.219979 41 O 6.757824 6.531580 7.065901 4.575855 4.219260 42 H 6.342136 6.080436 6.973705 4.300286 3.733461 36 37 38 39 40 36 H 0.000000 37 H 4.280234 0.000000 38 H 6.125469 6.855740 0.000000 39 O 6.750549 6.697952 6.994081 0.000000 40 H 7.267582 7.315936 7.904350 0.959802 0.000000 41 O 7.925562 6.232082 7.926208 2.727067 3.041984 42 H 8.426779 6.640555 7.713085 3.144667 3.567764 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3884984 0.2196202 0.1640588 Leave Link 202 at Tue Mar 6 16:24:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.5119622819 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033148941 Hartrees. Nuclear repulsion after empirical dispersion term = 2065.5086473878 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3444 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-08 GePol: Maximum weight of points = 0.20502 GePol: Number of points with low weight = 189 GePol: Fraction of low-weight points (<1% of avg) = 5.49% GePol: Cavity surface area = 388.964 Ang**2 GePol: Cavity volume = 491.379 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151593660 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2065.4934880218 Hartrees. Leave Link 301 at Tue Mar 6 16:24:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45084 LenP2D= 97637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.68D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 16:24:46 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 16:24:47 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000002 0.000043 Rot= 1.000000 -0.000020 0.000019 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46679499069 Leave Link 401 at Tue Mar 6 16:24:55 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35583408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 2334 2195. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3357. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-13 for 1294 1268. E= -1479.00838599442 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00838599442 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.21D-04 OVMax= 9.98D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1479.00841318019 Delta-E= -0.000027185777 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00841318019 IErMin= 2 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 1.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.111D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=8.23D-05 DE=-2.72D-05 OVMax= 3.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 1.09D+00 E= -1479.00841483842 Delta-E= -0.000001658230 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00841483842 IErMin= 3 ErrMin= 9.45D-06 ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.280D+00 0.762D+00 Coeff: -0.426D-01 0.280D+00 0.762D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.12D-07 MaxDP=6.02D-05 DE=-1.66D-06 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.91D-07 CP: 1.00D+00 1.12D+00 8.36D-01 E= -1479.00841493551 Delta-E= -0.000000097085 Rises=F Damp=F DIIS: error= 6.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00841493551 IErMin= 4 ErrMin= 6.78D-06 ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.113D+00 0.452D+00 0.658D+00 Coeff: 0.228D-02-0.113D+00 0.452D+00 0.658D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.77D-05 DE=-9.71D-08 OVMax= 5.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.78D-07 CP: 1.00D+00 1.12D+00 1.03D+00 7.24D-01 E= -1479.00841500115 Delta-E= -0.000000065646 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00841500115 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.560D-01 0.110D+00 0.217D+00 0.726D+00 Coeff: 0.317D-02-0.560D-01 0.110D+00 0.217D+00 0.726D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=6.19D-06 DE=-6.56D-08 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.99D-08 CP: 1.00D+00 1.12D+00 1.05D+00 7.55D-01 8.43D-01 E= -1479.00841500283 Delta-E= -0.000000001677 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00841500283 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.133D-01 0.298D-02 0.292D-01 0.311D+00 0.669D+00 Coeff: 0.116D-02-0.133D-01 0.298D-02 0.292D-01 0.311D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.97D-06 DE=-1.68D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.12D+00 1.06D+00 7.58D-01 8.96D-01 CP: 8.46D-01 E= -1479.00841500295 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00841500295 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-04 0.345D-02-0.148D-01-0.206D-01 0.119D-01 0.238D+00 Coeff-Com: 0.782D+00 Coeff: -0.348D-04 0.345D-02-0.148D-01-0.206D-01 0.119D-01 0.238D+00 Coeff: 0.782D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=7.11D-07 DE=-1.14D-10 OVMax= 1.69D-06 Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1479.00841500 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0036 KE= 1.473737432012D+03 PE=-7.610590812051D+03 EE= 2.592351477014D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Tue Mar 6 16:39:30 2018, MaxMem= 3087007744 cpu: 10441.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 16:39:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40492957D+02 Leave Link 801 at Tue Mar 6 16:39:31 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 16:39:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 16:39:31 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 16:39:32 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 16:39:32 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45084 LenP2D= 97637. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 16:39:54 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 16:39:54 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 16:44:47 2018, MaxMem= 3087007744 cpu: 3509.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.09632847D-01-1.76475138D-01 1.70868104D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014042 -0.000103645 -0.000103609 2 6 -0.000066687 0.000020533 -0.000037307 3 6 -0.000257947 0.000166795 -0.000049170 4 6 0.000026166 -0.000064388 -0.000042288 5 6 -0.000338224 0.000256020 -0.000044473 6 6 -0.000040968 0.000024457 -0.000034111 7 6 -0.000242530 0.000173439 -0.000042266 8 8 -0.000003758 -0.000040699 -0.000114522 9 14 0.000068667 0.000035154 -0.000012410 10 1 0.000003347 -0.000004971 -0.000006404 11 6 0.000017901 -0.000034121 -0.000045577 12 6 0.000026841 -0.000063724 0.000071290 13 6 0.000079297 -0.000030138 0.000028000 14 6 0.000060348 0.000003193 0.000025598 15 6 0.000131349 -0.000099505 0.000058905 16 6 0.000102314 -0.000033656 0.000048538 17 6 0.000183511 -0.000151215 0.000088884 18 6 0.000161928 -0.000114920 0.000086151 19 1 0.000001106 0.000004839 0.000000336 20 1 0.000012039 -0.000008872 0.000004928 21 1 0.000006263 -0.000000716 0.000003953 22 1 0.000018994 -0.000017050 0.000009142 23 1 0.000016543 -0.000012849 0.000008081 24 1 0.000009491 -0.000002125 0.000009092 25 1 -0.000001553 -0.000009596 0.000012409 26 6 0.000023451 -0.000031331 -0.000016690 27 6 -0.000008385 -0.000079598 0.000056065 28 1 -0.000026596 0.000019131 -0.000006064 29 1 -0.000029162 0.000018073 -0.000005388 30 1 0.000019248 -0.000010591 0.000000977 31 1 0.000000912 -0.000003364 -0.000005192 32 1 0.000005105 0.000001397 0.000000310 33 1 -0.000006366 -0.000008903 0.000003145 34 1 0.000000308 -0.000003411 -0.000004997 35 1 0.000002789 -0.000002211 -0.000004776 36 1 -0.000045530 0.000026066 -0.000008298 37 1 0.000004101 -0.000002345 -0.000002036 38 1 0.000000127 -0.000007605 0.000009508 39 8 0.000079639 0.000058196 0.000068429 40 1 0.000010719 0.000005167 0.000011769 41 8 -0.000015147 0.000120068 -0.000017449 42 1 -0.000003696 0.000009022 -0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338224 RMS 0.000072325 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 16:44:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt323 Step number 1 out of a maximum of 300 Point Number: 323 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454569 -0.334684 -1.307436 2 6 1.490726 -0.362943 0.522859 3 6 2.262930 0.540470 1.249472 4 6 0.741287 -1.313317 1.215096 5 6 2.290801 0.491084 2.636984 6 6 0.790837 -1.380810 2.599025 7 6 1.565475 -0.477733 3.314008 8 8 -0.330217 -0.550049 -1.293444 9 14 -1.628239 0.393036 -1.307793 10 1 1.200906 0.910018 -1.901603 11 6 1.523894 -1.984055 -2.141655 12 6 3.326304 -0.160249 -1.571804 13 6 -2.243523 0.916988 0.367135 14 6 -3.433744 0.424665 0.906665 15 6 -1.501808 1.825332 1.128747 16 6 -3.870759 0.827171 2.162319 17 6 -1.931001 2.228906 2.384900 18 6 -3.119634 1.729654 2.902208 19 1 -4.025896 -0.276816 0.331109 20 1 -0.572486 2.224931 0.734483 21 1 -4.798458 0.437898 2.563314 22 1 -1.341192 2.931629 2.960193 23 1 -3.459292 2.044912 3.881031 24 1 3.451259 0.243428 -2.584095 25 1 3.822735 0.529086 -0.891333 26 6 2.965032 -2.389269 -2.439390 27 6 3.880636 -1.573076 -1.520625 28 1 1.595210 -0.522747 4.395146 29 1 2.834709 1.305083 0.741105 30 1 0.101454 -1.991566 0.666580 31 1 3.106964 -3.462642 -2.311877 32 1 3.208594 -2.150709 -3.477360 33 1 3.823493 -1.959041 -0.497266 34 1 1.028338 -2.668036 -1.450949 35 1 0.886405 -1.931301 -3.022338 36 1 2.883377 1.211094 3.186730 37 1 0.210957 -2.131680 3.120079 38 1 4.922964 -1.641685 -1.835531 39 8 -1.194659 1.731983 -2.167540 40 1 -1.829093 2.451218 -2.205160 41 8 -2.901821 -0.387151 -1.989332 42 1 -2.708336 -0.966527 -2.729461 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.84650 # OF POINTS ALONG THE PATH = 323 # OF STEPS = 1 Calculating another point on the path. Point Number324 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 16:44:47 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454674 -0.335494 -1.308243 2 6 0 1.489258 -0.362634 0.522001 3 6 0 2.257874 0.543888 1.248525 4 6 0 0.741809 -1.314542 1.214218 5 6 0 2.284021 0.496174 2.636129 6 6 0 0.789829 -1.380399 2.598279 7 6 0 1.560715 -0.474101 3.313251 8 8 0 -0.330255 -0.550660 -1.295168 9 14 0 -1.627650 0.393352 -1.307908 10 1 0 1.201683 0.908948 -1.903175 11 6 0 1.524246 -1.984741 -2.142560 12 6 0 3.326831 -0.161541 -1.570372 13 6 0 -2.241950 0.916363 0.367694 14 6 0 -3.432469 0.424691 0.907159 15 6 0 -1.499174 1.823341 1.129889 16 6 0 -3.868679 0.826439 2.163338 17 6 0 -1.927371 2.225898 2.386709 18 6 0 -3.116322 1.727315 2.903937 19 1 0 -4.025498 -0.275661 0.331131 20 1 0 -0.569785 2.222704 0.735572 21 1 0 -4.796675 0.437760 2.564223 22 1 0 -1.336632 2.927436 2.962497 23 1 0 -3.455296 2.041871 3.883223 24 1 0 3.453561 0.242975 -2.582096 25 1 0 3.822542 0.526803 -0.888354 26 6 0 2.965493 -2.389909 -2.439710 27 6 0 3.880460 -1.574675 -1.519499 28 1 0 1.589112 -0.517793 4.394479 29 1 0 2.827948 1.309656 0.739893 30 1 0 0.104620 -1.995232 0.665619 31 1 0 3.107173 -3.463424 -2.313102 32 1 0 3.209820 -2.150396 -3.477284 33 1 0 3.821987 -1.961235 -0.496436 34 1 0 1.028420 -2.668832 -1.452152 35 1 0 0.887070 -1.931850 -3.023459 36 1 0 2.873624 1.218617 3.185884 37 1 0 0.211599 -2.132462 3.119445 38 1 0 4.923114 -1.643536 -1.833268 39 8 0 -1.193434 1.732840 -2.166517 40 1 0 -1.826971 2.452950 -2.202413 41 8 0 -2.902053 -0.385339 -1.989610 42 1 0 -2.709198 -0.964409 -2.730141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830772 0.000000 3 C 2.820550 1.392979 0.000000 4 C 2.798127 1.394264 2.398623 0.000000 5 C 4.115526 2.416348 1.388671 2.771090 0.000000 6 C 4.098141 2.415776 2.771259 1.386459 2.399077 7 C 4.624787 2.794388 2.405291 2.404763 1.386759 8 O 1.797898 2.578388 3.790358 2.833699 4.835845 9 Si 3.167323 3.692587 4.653526 3.859061 5.555823 10 H 1.402351 2.753380 3.343953 3.856622 4.684776 11 C 1.849578 3.119670 4.293207 3.511315 5.437653 12 C 1.898405 2.791978 3.096204 3.970603 4.383457 13 C 4.247463 3.947348 4.600328 3.820518 5.080037 14 C 5.419415 4.999162 5.701819 4.532528 5.972664 15 C 4.396621 3.752165 3.970703 3.856867 4.282838 16 C 6.460654 5.728470 6.200917 5.171192 6.179671 17 C 5.625978 4.674504 4.651978 4.586281 4.559604 18 C 6.549171 5.590426 5.746552 5.195500 5.545371 19 H 5.720438 5.518743 6.402658 4.958461 6.761566 20 H 3.849674 3.311985 3.328243 3.802827 3.838911 21 H 7.394138 6.657646 7.176975 5.963881 7.081302 22 H 6.056180 4.976568 4.641063 5.036941 4.373406 23 H 7.530669 6.444227 6.467294 6.000398 6.073235 24 H 2.439852 3.722992 4.024161 4.918481 5.353672 25 H 2.554733 2.867824 2.648533 4.159600 3.845772 26 C 2.789877 3.880831 4.765602 4.410485 5.878607 27 C 2.732148 3.369660 3.844873 4.170372 4.909814 28 H 5.707218 3.876871 3.386951 3.386265 2.145419 29 H 2.964332 2.153166 1.081708 3.385761 2.133851 30 H 2.910929 2.145513 3.379854 1.081809 3.852247 31 H 3.677559 4.502261 5.428172 4.759688 6.391470 32 H 3.328535 4.706454 5.522557 5.366556 6.725716 33 H 2.984331 3.005722 3.430303 3.582184 4.268157 34 H 2.376314 3.070538 4.373418 3.004293 5.320511 35 H 2.410912 3.923692 5.124279 4.284866 6.314881 36 H 4.962444 3.393095 2.141908 3.853439 1.082490 37 H 4.937484 3.392848 3.853626 2.140095 3.382050 38 H 3.743888 4.356532 4.624476 5.184469 5.614150 39 O 3.468013 4.337739 4.998764 4.945813 6.057016 40 H 4.398199 5.132965 5.677979 5.697894 6.643849 41 O 4.409968 5.058885 6.162290 4.940208 7.004991 42 H 4.444677 5.344679 6.540377 5.252619 7.474115 6 7 8 9 10 6 C 0.000000 7 C 1.388102 0.000000 8 O 4.135454 4.981882 0.000000 9 Si 4.924296 5.680955 1.604541 0.000000 10 H 5.066935 5.408588 2.201582 2.936887 0.000000 11 C 4.835302 5.661204 2.492757 4.035643 2.921436 12 C 5.029875 5.202560 3.688011 4.992361 2.402699 13 C 4.409344 5.006991 2.927771 1.859717 4.124986 14 C 4.893469 5.615069 3.927504 2.857425 5.441309 15 C 4.202340 4.405477 3.589311 2.829175 4.162958 16 C 5.173104 5.700177 5.135962 4.154435 6.500147 17 C 4.520323 4.507241 4.880192 4.135004 5.470689 18 C 5.000933 5.185407 5.530264 4.662107 6.513310 19 H 5.435787 6.335471 4.046640 2.980554 5.806793 20 H 4.277919 4.296070 3.445697 2.939629 3.439046 21 H 5.875022 6.465983 5.985046 5.003808 7.493995 22 H 4.817877 4.481975 5.589066 4.974197 5.847401 23 H 5.602152 5.640510 6.580488 5.745063 7.513545 24 H 6.047074 6.233152 4.074715 5.240694 2.444465 25 H 4.999137 4.875566 4.309541 5.467945 2.836335 26 C 5.579781 6.224169 3.943954 5.488577 3.779068 27 C 5.152265 5.472472 4.339245 5.852962 3.673069 28 H 2.146922 1.082483 6.004759 6.610216 6.468859 29 H 3.852781 3.377845 4.192433 4.988533 3.129076 30 H 2.140726 3.382899 2.473983 3.549775 4.029456 31 H 5.816420 6.556175 4.619123 6.188996 4.787126 32 H 6.584961 7.186158 4.455661 5.880302 3.983719 33 H 4.371340 4.673182 4.457444 5.991753 4.133142 34 H 4.257109 5.273447 2.521368 4.056166 3.610257 35 H 5.649557 6.537027 2.525185 3.830599 3.069878 36 H 3.382657 2.145983 5.785759 6.413790 5.365613 37 H 1.082388 2.146588 4.720647 5.418858 5.954591 38 H 6.065632 6.257792 5.392755 6.880219 4.513215 39 O 6.027344 6.517958 2.592046 1.649237 2.546513 40 H 6.677489 7.103984 3.476338 2.254288 3.412657 41 O 5.972341 6.931414 2.669031 1.641700 4.303870 42 H 6.388137 7.415871 2.808862 2.244105 4.414558 11 12 13 14 15 11 C 0.000000 12 C 2.626931 0.000000 13 C 5.376059 5.994105 0.000000 14 C 6.298823 7.222878 1.396460 0.000000 15 C 5.861014 5.875499 1.398309 2.396552 0.000000 16 C 7.451653 8.166521 2.424597 1.389124 2.770629 17 C 7.082190 6.997499 2.426986 2.774660 1.387444 18 C 7.796240 8.068546 2.802623 2.404975 2.402422 19 H 6.311874 7.595095 2.145531 1.083505 3.380257 20 H 5.511008 5.117189 2.153601 3.384857 1.085699 21 H 8.244778 9.134844 3.403002 2.146413 3.853655 22 H 7.640400 7.199762 3.405440 3.857549 2.145669 23 H 8.793151 8.977414 3.885604 3.387144 3.384525 24 H 2.979625 1.096941 6.449307 7.721745 6.387956 25 H 3.628092 1.088437 6.205439 7.474589 5.837377 26 C 1.526320 2.419078 6.777199 7.749673 7.101181 27 C 2.471458 1.518565 6.873912 7.960217 6.892476 28 H 6.699927 6.223024 5.740108 6.185948 5.067146 29 H 4.567409 2.783995 5.098733 6.324869 4.374924 30 H 3.146636 4.329518 3.751338 4.292478 4.167638 31 H 2.172843 3.391508 7.415006 8.261624 7.811691 32 H 2.156406 2.757816 7.342388 8.365071 7.693585 33 H 2.826639 2.153466 6.767468 7.764654 6.729243 34 H 1.091095 3.403407 5.182739 5.919101 5.765006 35 H 1.088474 3.346325 5.422454 6.297735 6.086537 36 H 6.361968 4.973148 5.848303 6.752016 4.869720 37 H 5.425270 5.965198 4.784075 4.971164 4.746942 38 H 3.429925 2.193979 7.920572 9.033453 7.876885 39 O 4.605081 4.937293 2.861511 4.021445 3.311792 40 H 5.561235 5.813494 3.023038 4.044861 3.407066 41 O 4.708886 6.246986 2.772552 3.054301 4.071561 42 H 4.394129 6.198653 3.654067 3.960135 4.912794 16 17 18 19 20 16 C 0.000000 17 C 2.403551 0.000000 18 C 1.387843 1.389141 0.000000 19 H 2.143875 3.858152 3.384944 0.000000 20 H 3.856265 2.137593 3.381134 4.283381 0.000000 21 H 1.083031 3.385535 2.145214 2.467871 4.939290 22 H 3.385869 1.082895 2.147327 4.941044 2.458434 23 H 2.146197 2.146619 1.082982 4.279420 4.273942 24 H 8.744986 7.587848 8.686955 8.043146 5.577953 25 H 8.279944 6.831871 7.998157 7.982657 4.980537 26 C 8.845273 8.278896 9.082652 7.811630 6.622447 27 C 8.909421 7.964528 8.912063 8.222921 6.269777 28 H 6.047514 4.891282 5.422484 6.934931 5.055568 29 H 6.863273 5.115131 6.339706 7.046279 3.518276 30 H 5.098244 4.990900 5.407577 4.486277 4.272085 31 H 9.332950 8.933266 9.638109 8.247957 7.426068 32 H 9.528027 8.940307 9.786556 8.388592 7.152452 33 H 8.601852 7.674616 8.562013 8.069018 6.189576 34 H 7.019278 6.887085 7.448523 5.869365 5.591737 35 H 7.558318 7.380913 8.034343 6.174914 5.789047 36 H 6.830670 4.970197 6.018116 7.614484 4.343880 37 H 5.130098 4.909929 5.100920 5.401425 5.026021 38 H 9.968413 8.928038 9.921505 9.307704 7.191571 39 O 5.169734 4.638280 5.422825 4.277021 3.008492 40 H 5.086639 4.595832 5.316369 4.324082 3.203948 41 O 4.432803 5.188519 5.334418 2.580696 4.434859 42 H 5.338321 6.080417 6.257313 3.402706 5.171648 21 22 23 24 25 21 H 0.000000 22 H 4.281239 0.000000 23 H 2.472291 2.474005 0.000000 24 H 9.725684 7.803512 9.631650 0.000000 25 H 9.285424 6.870892 8.833476 1.756550 0.000000 26 C 9.658484 8.715864 10.042245 2.681522 3.412982 27 C 9.798946 8.220421 9.802148 2.148303 2.194973 28 H 6.711273 4.741324 5.679728 7.261373 5.829898 29 H 7.888172 4.990081 7.063697 3.544688 2.062344 30 H 5.791963 5.620100 6.270899 5.174228 4.753781 31 H 10.073646 9.403321 10.572072 3.732256 4.296926 32 H 10.358683 9.376853 10.778494 2.566904 3.774305 33 H 9.455376 7.904092 9.389628 3.056838 2.518717 34 H 7.727477 7.510047 8.411935 3.954328 4.282181 35 H 8.315179 8.024287 9.074627 3.392866 4.384136 36 H 7.734965 4.549310 6.420223 5.878588 4.240102 37 H 5.656599 5.293791 5.608434 6.975714 6.014403 38 H 10.869407 9.114689 10.791582 2.505844 2.610459 39 O 6.086089 5.268240 6.466133 4.897649 5.314907 40 H 5.966654 5.209786 6.313113 5.736913 6.111775 41 O 5.000448 6.160226 6.378682 6.414020 6.874950 42 H 5.861223 7.031111 7.302805 6.281663 6.948346 26 27 28 29 30 26 C 0.000000 27 C 1.532501 0.000000 28 H 7.218406 6.429806 0.000000 29 H 4.880121 3.812085 4.269694 0.000000 30 H 4.240688 4.382759 4.276791 4.283027 0.000000 31 H 1.090201 2.189784 7.481503 5.672834 4.477018 32 H 1.092530 2.148054 8.201020 5.468306 5.179767 33 H 2.166485 1.095219 5.566894 3.635293 3.894913 34 H 2.192105 3.055462 6.254953 4.885871 2.406677 35 H 2.206904 3.368954 7.584077 5.332653 3.771677 36 H 6.684101 5.563885 2.475034 2.448111 4.934364 37 H 6.209220 5.940662 2.475966 4.935152 2.459987 38 H 2.181083 1.091018 7.153160 4.442096 5.439302 39 O 5.862454 6.091197 7.473592 4.979741 4.858442 40 H 6.817427 7.018753 8.000870 5.624283 5.634091 41 O 6.216831 6.902029 7.806708 6.569331 4.322277 42 H 5.858201 6.727679 8.332775 6.918995 4.528946 31 32 33 34 35 31 H 0.000000 32 H 1.757811 0.000000 33 H 2.463292 3.048931 0.000000 34 H 2.386174 3.021331 3.036133 0.000000 35 H 2.789119 2.376739 3.873041 1.741301 0.000000 36 H 7.225988 7.474027 4.956847 6.326801 7.240703 37 H 6.298284 7.246136 5.112613 4.674867 6.183185 38 H 2.615315 2.427977 1.760833 4.045383 4.217740 39 O 6.746693 6.015503 6.449016 4.982135 4.300326 40 H 7.704642 6.941567 7.369268 5.911751 5.221743 41 O 6.759442 6.533268 7.065814 4.577316 4.221137 42 H 6.344223 6.082726 6.974200 4.302104 3.735655 36 37 38 39 40 36 H 0.000000 37 H 4.280248 0.000000 38 H 6.130596 6.853232 0.000000 39 O 6.741927 6.697468 6.994507 0.000000 40 H 7.256233 7.314639 7.904499 0.959800 0.000000 41 O 7.919397 6.232953 7.927215 2.727152 3.042527 42 H 8.422164 6.641766 7.714776 3.144896 3.568636 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3886923 0.2197377 0.1641556 Leave Link 202 at Tue Mar 6 16:44:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2065.8002519142 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033155108 Hartrees. Nuclear repulsion after empirical dispersion term = 2065.7969364034 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.10D-09 GePol: Maximum weight of points = 0.20501 GePol: Number of points with low weight = 185 GePol: Fraction of low-weight points (<1% of avg) = 5.38% GePol: Cavity surface area = 388.829 Ang**2 GePol: Cavity volume = 491.365 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151547114 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2065.7817816920 Hartrees. Leave Link 301 at Tue Mar 6 16:44:48 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45086 LenP2D= 97651. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.67D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 878 878 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 16:44:51 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 16:44:51 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000003 0.000043 Rot= 1.000000 -0.000020 0.000020 0.000008 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46679872464 Leave Link 401 at Tue Mar 6 16:45:00 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1937 1698. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 9.17D-14 for 1388 1266. E= -1479.00841415910 DIIS: error= 1.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00841415910 IErMin= 1 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=6.23D-04 OVMax= 9.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1479.00844048373 Delta-E= -0.000026324630 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00844048373 IErMin= 2 ErrMin= 4.46D-05 ErrMax= 4.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=8.07D-05 DE=-2.63D-05 OVMax= 3.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.09D+00 E= -1479.00844208473 Delta-E= -0.000001601004 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00844208473 IErMin= 3 ErrMin= 9.25D-06 ErrMax= 9.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.289D+00 0.754D+00 Coeff: -0.435D-01 0.289D+00 0.754D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.08D-07 MaxDP=6.03D-05 DE=-1.60D-06 OVMax= 1.06D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 1.12D+00 8.28D-01 E= -1479.00844218195 Delta-E= -0.000000097219 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00844218195 IErMin= 4 ErrMin= 6.53D-06 ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-02-0.113D+00 0.446D+00 0.665D+00 Coeff: 0.225D-02-0.113D+00 0.446D+00 0.665D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=2.71D-05 DE=-9.72D-08 OVMax= 5.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.12D+00 1.02D+00 7.31D-01 E= -1479.00844224608 Delta-E= -0.000000064134 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00844224608 IErMin= 5 ErrMin= 9.78D-07 ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 7.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.563D-01 0.109D+00 0.220D+00 0.724D+00 Coeff: 0.318D-02-0.563D-01 0.109D+00 0.220D+00 0.724D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=6.32D-06 DE=-6.41D-08 OVMax= 1.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.11D+00 1.05D+00 7.63D-01 8.42D-01 E= -1479.00844224778 Delta-E= -0.000000001700 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00844224778 IErMin= 6 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.134D-01 0.318D-02 0.295D-01 0.310D+00 0.669D+00 Coeff: 0.117D-02-0.134D-01 0.318D-02 0.295D-01 0.310D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.97D-06 DE=-1.70D-09 OVMax= 3.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.11D+00 1.05D+00 7.65D-01 8.94D-01 CP: 8.42D-01 E= -1479.00844224788 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00844224788 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-04 0.344D-02-0.146D-01-0.208D-01 0.121D-01 0.239D+00 Coeff-Com: 0.781D+00 Coeff: -0.321D-04 0.344D-02-0.146D-01-0.208D-01 0.121D-01 0.239D+00 Coeff: 0.781D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.52D-09 MaxDP=6.91D-07 DE=-9.69D-11 OVMax= 1.68D-06 Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1479.00844225 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473737385534D+03 PE=-7.611167530197D+03 EE= 2.592639920724D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Tue Mar 6 16:59:40 2018, MaxMem= 3087007744 cpu: 10504.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 16:59:40 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40939612D+02 Leave Link 801 at Tue Mar 6 16:59:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 16:59:41 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 16:59:41 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 16:59:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 16:59:41 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45086 LenP2D= 97651. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 17:00:03 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 17:00:04 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 17:04:56 2018, MaxMem= 3087007744 cpu: 3505.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.09846601D-01-1.76509615D-01 1.71438419D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014556 -0.000101832 -0.000102097 2 6 -0.000066344 0.000021102 -0.000036937 3 6 -0.000254473 0.000163877 -0.000048733 4 6 0.000022086 -0.000059870 -0.000040745 5 6 -0.000336046 0.000253349 -0.000045409 6 6 -0.000046769 0.000028857 -0.000033774 7 6 -0.000241962 0.000174309 -0.000040467 8 8 -0.000003289 -0.000038418 -0.000114255 9 14 0.000068591 0.000037319 -0.000014784 10 1 0.000003401 -0.000004886 -0.000006301 11 6 0.000017325 -0.000033871 -0.000044160 12 6 0.000026552 -0.000063794 0.000070290 13 6 0.000079060 -0.000030175 0.000027055 14 6 0.000062648 -0.000000678 0.000026520 15 6 0.000130808 -0.000097903 0.000057303 16 6 0.000105455 -0.000039304 0.000050186 17 6 0.000180994 -0.000150338 0.000087143 18 6 0.000163477 -0.000118288 0.000086635 19 1 0.000001458 0.000004452 0.000000543 20 1 0.000011961 -0.000009010 0.000004904 21 1 0.000006693 -0.000001423 0.000004218 22 1 0.000018789 -0.000016889 0.000008975 23 1 0.000016748 -0.000013216 0.000008143 24 1 0.000009323 -0.000002133 0.000008646 25 1 -0.000001183 -0.000009241 0.000012374 26 6 0.000022461 -0.000032020 -0.000015127 27 6 -0.000008461 -0.000079269 0.000055905 28 1 -0.000026802 0.000019328 -0.000006089 29 1 -0.000028474 0.000017702 -0.000005403 30 1 0.000018397 -0.000010546 0.000001016 31 1 0.000000810 -0.000003531 -0.000004913 32 1 0.000005029 0.000001242 0.000000210 33 1 -0.000006307 -0.000008912 0.000003347 34 1 0.000000209 -0.000003385 -0.000004824 35 1 0.000002724 -0.000002208 -0.000004686 36 1 -0.000044706 0.000025645 -0.000008240 37 1 0.000003037 -0.000002025 -0.000001823 38 1 0.000000175 -0.000007594 0.000009404 39 8 0.000080011 0.000058443 0.000066783 40 1 0.000009747 0.000005947 0.000011187 41 8 -0.000014140 0.000120209 -0.000019431 42 1 -0.000003570 0.000008979 -0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336046 RMS 0.000071963 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 17:04:56 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt324 Step number 1 out of a maximum of 300 Point Number: 324 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454674 -0.335494 -1.308243 2 6 1.489258 -0.362634 0.522001 3 6 2.257874 0.543888 1.248525 4 6 0.741809 -1.314542 1.214218 5 6 2.284021 0.496174 2.636129 6 6 0.789829 -1.380399 2.598279 7 6 1.560715 -0.474101 3.313251 8 8 -0.330255 -0.550660 -1.295168 9 14 -1.627650 0.393352 -1.307908 10 1 1.201683 0.908948 -1.903175 11 6 1.524246 -1.984741 -2.142560 12 6 3.326831 -0.161541 -1.570372 13 6 -2.241950 0.916363 0.367694 14 6 -3.432469 0.424691 0.907159 15 6 -1.499174 1.823341 1.129889 16 6 -3.868679 0.826439 2.163338 17 6 -1.927371 2.225898 2.386709 18 6 -3.116322 1.727315 2.903937 19 1 -4.025498 -0.275661 0.331131 20 1 -0.569785 2.222704 0.735572 21 1 -4.796675 0.437760 2.564223 22 1 -1.336632 2.927436 2.962497 23 1 -3.455296 2.041871 3.883223 24 1 3.453561 0.242975 -2.582096 25 1 3.822542 0.526803 -0.888354 26 6 2.965493 -2.389909 -2.439710 27 6 3.880460 -1.574675 -1.519499 28 1 1.589112 -0.517793 4.394479 29 1 2.827948 1.309656 0.739893 30 1 0.104620 -1.995232 0.665619 31 1 3.107173 -3.463424 -2.313102 32 1 3.209820 -2.150396 -3.477284 33 1 3.821987 -1.961235 -0.496436 34 1 1.028420 -2.668832 -1.452152 35 1 0.887070 -1.931850 -3.023459 36 1 2.873624 1.218617 3.185884 37 1 0.211599 -2.132462 3.119445 38 1 4.923114 -1.643536 -1.833268 39 8 -1.193434 1.732840 -2.166517 40 1 -1.826971 2.452950 -2.202413 41 8 -2.902053 -0.385339 -1.989610 42 1 -2.709198 -0.964409 -2.730141 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 35.95801 # OF POINTS ALONG THE PATH = 324 # OF STEPS = 1 Calculating another point on the path. Point Number325 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 17:04:56 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454782 -0.336295 -1.309042 2 6 0 1.487783 -0.362312 0.521151 3 6 0 2.252855 0.547269 1.247571 4 6 0 0.742254 -1.315682 1.213363 5 6 0 2.277262 0.501234 2.635264 6 6 0 0.788722 -1.379892 2.597554 7 6 0 1.555916 -0.470437 3.312500 8 8 0 -0.330286 -0.551240 -1.296899 9 14 0 -1.627057 0.393687 -1.308045 10 1 0 1.202478 0.907894 -1.904736 11 6 0 1.524588 -1.985426 -2.143441 12 6 0 3.327357 -0.162839 -1.568953 13 6 0 -2.240366 0.915731 0.368240 14 6 0 -3.431145 0.424645 0.907669 15 6 0 -1.496545 1.821361 1.131011 16 6 0 -3.866532 0.825594 2.164392 17 6 0 -1.923747 2.222879 2.388502 18 6 0 -3.112974 1.724902 2.905679 19 1 0 -4.025031 -0.274599 0.331179 20 1 0 -0.567104 2.220515 0.736634 21 1 0 -4.794789 0.437454 2.565194 22 1 0 -1.332104 2.923263 2.964772 23 1 0 -3.451257 2.038735 3.885436 24 1 0 3.455840 0.242493 -2.580118 25 1 0 3.822358 0.524531 -0.885416 26 6 0 2.965940 -2.390567 -2.440001 27 6 0 3.880279 -1.576278 -1.518369 28 1 0 1.582964 -0.512803 4.393815 29 1 0 2.821281 1.314142 0.738673 30 1 0 0.107678 -1.998779 0.664695 31 1 0 3.107360 -3.464221 -2.314273 32 1 0 3.211028 -2.150128 -3.477183 33 1 0 3.820487 -1.963416 -0.495597 34 1 0 1.028483 -2.669615 -1.453322 35 1 0 0.887727 -1.932402 -3.024557 36 1 0 2.863946 1.226056 3.185012 37 1 0 0.212082 -2.133093 3.118840 38 1 0 4.923255 -1.645401 -1.831011 39 8 0 -1.192210 1.733717 -2.165515 40 1 0 -1.824884 2.454663 -2.199761 41 8 0 -2.902271 -0.383513 -1.989916 42 1 0 -2.710035 -0.962281 -2.730845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830675 0.000000 3 C 2.820261 1.392968 0.000000 4 C 2.798110 1.394233 2.398681 0.000000 5 C 4.115274 2.416291 1.388671 2.771144 0.000000 6 C 4.098076 2.415700 2.771297 1.386459 2.399127 7 C 4.624594 2.794273 2.405282 2.404758 1.386771 8 O 1.798004 2.578056 3.788624 2.834807 4.834141 9 Si 3.167113 3.690490 4.648491 3.859154 5.550221 10 H 1.402325 2.753134 3.342212 3.857284 4.683176 11 C 1.849521 3.120241 4.294633 3.511230 5.439303 12 C 1.898467 2.791479 3.097033 3.969016 4.383963 13 C 4.246759 3.944093 4.593258 3.819615 5.071506 14 C 5.418959 4.996453 5.695474 4.532046 5.964592 15 C 4.395414 3.747875 3.961679 3.854872 4.271666 16 C 6.459962 5.725386 6.193942 5.170147 6.170343 17 C 5.624558 4.669983 4.642563 4.583658 4.546804 18 C 6.548038 5.586537 5.738315 5.193444 5.533998 19 H 5.720357 5.516783 6.397428 4.958740 6.754970 20 H 3.848387 3.307565 3.318580 3.800839 3.827681 21 H 7.393614 6.654956 7.170598 5.963201 7.072686 22 H 6.054497 4.971724 4.630989 5.033790 4.359166 23 H 7.529448 6.440307 6.459079 5.998135 6.061582 24 H 2.440259 3.722487 4.023837 4.917516 5.353149 25 H 2.554583 2.866210 2.648300 4.156717 3.844873 26 C 2.789749 3.881647 4.768391 4.409901 5.881760 27 C 2.732108 3.370074 3.848166 4.168630 4.913083 28 H 5.707027 3.876756 3.386939 3.386249 2.145419 29 H 2.963848 2.153144 1.081748 3.385802 2.133971 30 H 2.911045 2.145535 3.379924 1.081824 3.852311 31 H 3.677693 4.503832 5.432215 4.759639 6.396234 32 H 3.327947 4.706648 5.524251 5.365853 6.727827 33 H 2.984255 3.006463 3.435061 3.579891 4.272977 34 H 2.376327 3.071343 4.375186 3.004375 5.322618 35 H 2.410830 3.923939 5.124785 4.285029 6.315613 36 H 4.962177 3.393066 2.141930 3.853493 1.082491 37 H 4.937502 3.392796 3.853666 2.140113 3.382084 38 H 3.743864 4.356771 4.627797 5.182442 5.617556 39 O 3.467717 4.335190 4.992523 4.945483 6.050102 40 H 4.397617 5.129568 5.670115 5.696939 6.634829 41 O 4.410185 5.057517 6.158165 4.940900 7.000188 42 H 4.445119 5.343885 6.537340 5.253567 7.470618 6 7 8 9 10 6 C 0.000000 7 C 1.388107 0.000000 8 O 4.135893 4.981049 0.000000 9 Si 4.922933 5.676923 1.604564 0.000000 10 H 5.067127 5.407796 2.201795 2.937127 0.000000 11 C 4.835825 5.662460 2.492805 4.036202 2.920965 12 C 5.028485 5.202038 3.688254 4.992395 2.402984 13 C 4.406257 5.000188 2.927986 1.859734 4.125488 14 C 4.890740 5.608490 3.927824 2.857461 5.441839 15 C 4.197763 4.396447 3.589449 2.829183 4.163521 16 C 5.169447 5.692169 5.136267 4.154468 6.500725 17 C 4.514548 4.496196 4.880270 4.135024 5.471230 18 C 4.995790 5.175283 5.530447 4.662140 6.513886 19 H 5.434183 6.330371 4.047012 2.980594 5.807275 20 H 4.273666 4.287601 3.445862 2.939644 3.439655 21 H 5.871915 6.458652 5.985404 5.003841 7.494584 22 H 4.811433 4.469762 5.589065 4.974205 5.847899 23 H 5.596702 5.629919 6.580656 5.745096 7.514129 24 H 6.045986 6.232249 4.075710 5.241838 2.444697 25 H 4.996084 4.873317 4.309415 5.467344 2.837209 26 C 5.580206 6.226261 3.943971 5.488990 3.778380 27 C 5.151419 5.473832 4.339195 5.852841 3.673012 28 H 2.146909 1.082483 6.003852 6.605843 6.467990 29 H 3.852863 3.377936 4.189938 4.982369 3.126208 30 H 2.140744 3.382912 2.476900 3.553153 4.031043 31 H 5.817780 6.559748 4.619298 6.189560 4.786616 32 H 6.585079 7.187528 4.455445 5.880750 3.982256 33 H 4.370318 4.675347 4.457044 5.990971 4.133288 34 H 4.257989 5.275189 2.521553 4.056700 3.610072 35 H 5.650063 6.537745 2.525067 3.831611 3.069259 36 H 3.382695 2.145992 5.783548 6.406988 5.363510 37 H 1.082388 2.146583 4.721777 5.418889 5.955233 38 H 6.064409 6.259011 5.392787 6.880258 4.513196 39 O 6.025403 6.512997 2.591995 1.649251 2.546472 40 H 6.674502 7.097256 3.476268 2.254310 3.412396 41 O 5.971690 6.928102 2.668991 1.641694 4.303946 42 H 6.388077 7.413654 2.808622 2.244070 4.414495 11 12 13 14 15 11 C 0.000000 12 C 2.627134 0.000000 13 C 5.375885 5.992960 0.000000 14 C 6.298969 7.221921 1.396461 0.000000 15 C 5.860111 5.873405 1.398304 2.396534 0.000000 16 C 7.451404 8.164979 2.424603 1.389126 2.770607 17 C 7.080914 6.994797 2.427002 2.774664 1.387444 18 C 7.795327 8.066211 2.802641 2.404983 2.402414 19 H 6.312602 7.594774 2.145527 1.083505 3.380239 20 H 5.509986 5.114971 2.153597 3.384839 1.085688 21 H 8.244763 9.133497 3.403003 2.146410 3.853633 22 H 7.638701 7.196475 3.405451 3.857556 2.145672 23 H 8.792057 8.974792 3.885622 3.387150 3.384524 24 H 2.980612 1.096931 6.449251 7.721943 6.386816 25 H 3.627982 1.088451 6.203331 7.472512 5.834250 26 C 1.526297 2.419115 6.776684 7.749517 7.099735 27 C 2.471315 1.518583 6.872533 7.959038 6.890095 28 H 6.701324 6.222538 5.732697 6.178455 5.057429 29 H 4.568932 2.786166 5.090798 6.317642 4.365183 30 H 3.145384 4.327377 3.754406 4.295961 4.169466 31 H 2.172829 3.391611 7.414718 8.261734 7.810461 32 H 2.156404 2.757570 7.341967 8.365097 7.692166 33 H 2.826133 2.153451 6.765327 7.762613 6.726159 34 H 1.091099 3.403250 5.182487 5.919207 5.763975 35 H 1.088471 3.346929 5.422906 6.298471 6.086398 36 H 6.363954 4.974330 5.838194 6.742160 4.856664 37 H 5.425502 5.963408 4.782848 4.970352 4.744320 38 H 3.429893 2.193982 7.919190 9.032246 7.874379 39 O 4.605812 4.937539 2.861407 4.021314 3.311704 40 H 5.562061 5.813331 3.022510 4.044401 3.406306 41 O 4.710284 6.247733 2.772554 3.054313 4.071574 42 H 4.395896 6.199935 3.654018 3.960095 4.912754 16 17 18 19 20 16 C 0.000000 17 C 2.403548 0.000000 18 C 1.387844 1.389142 0.000000 19 H 2.143878 3.858156 3.384952 0.000000 20 H 3.856232 2.137558 3.381101 4.283368 0.000000 21 H 1.083031 3.385534 2.145216 2.467868 4.939257 22 H 3.385874 1.082897 2.147337 4.941051 2.458390 23 H 2.146196 2.146627 1.082982 4.279424 4.273914 24 H 8.744570 7.586110 8.685668 8.044033 5.576512 25 H 8.277136 6.827931 7.994506 7.981242 4.977427 26 C 8.844591 8.276917 9.081111 7.812198 6.620837 27 C 8.907570 7.961404 8.909298 8.222477 6.267367 28 H 6.038099 4.878756 5.410518 6.929023 5.046662 29 H 6.855523 5.105196 6.330878 7.040038 3.507516 30 H 5.101030 4.992053 5.409289 4.490357 4.273516 31 H 9.332530 8.931475 9.636776 8.248825 7.424684 32 H 9.527546 8.938421 9.785182 8.389385 7.150738 33 H 8.599091 7.670679 8.558344 8.067702 6.186649 34 H 7.018939 6.885620 7.447438 5.870141 5.590632 35 H 7.558751 7.380512 8.034251 6.176121 5.788766 36 H 6.819191 4.954804 6.004202 7.606203 4.330774 37 H 5.128342 4.906083 5.097604 5.401683 5.023539 38 H 9.966414 8.924646 9.918475 9.307308 7.189029 39 O 5.169601 4.638264 5.422769 4.276878 3.008354 40 H 5.086062 4.595178 5.315755 4.323792 3.203006 41 O 4.432833 5.188577 5.334478 2.580685 4.434866 42 H 5.338288 6.080395 6.257293 3.402662 5.171630 21 22 23 24 25 21 H 0.000000 22 H 4.281249 0.000000 23 H 2.472289 2.474029 0.000000 24 H 9.725488 7.801073 9.630050 0.000000 25 H 9.282753 6.866319 8.829457 1.756671 0.000000 26 C 9.658084 8.713296 10.040432 2.681910 3.412914 27 C 9.797316 8.216651 9.799023 2.148346 2.194854 28 H 6.702430 4.727191 5.666761 7.260432 5.827626 29 H 7.880944 4.979497 7.054919 3.544781 2.064778 30 H 5.794938 5.620482 6.272217 5.173230 4.750662 31 H 10.073541 9.400910 10.570448 3.732538 4.296859 32 H 10.358523 9.374334 10.776863 2.566962 3.774226 33 H 9.452809 7.899555 9.385570 3.056834 2.518302 34 H 7.727409 7.508142 8.410646 3.955010 4.281450 35 H 8.315800 8.023540 9.074399 3.394540 4.384575 36 H 7.724136 4.531650 6.405687 5.878304 4.240174 37 H 5.655351 5.289138 5.604630 6.974489 6.010917 38 H 10.867625 9.110529 10.788099 2.505715 2.610504 39 O 6.085925 5.268247 6.466091 4.898981 5.314760 40 H 5.966093 5.209109 6.312504 5.737980 6.110994 41 O 5.000464 6.160286 6.378748 6.416058 6.874961 42 H 5.861185 7.031088 7.302786 6.284283 6.948983 26 27 28 29 30 26 C 0.000000 27 C 1.532478 0.000000 28 H 7.220780 6.431373 0.000000 29 H 4.883622 3.817099 4.269803 0.000000 30 H 4.238195 4.379132 4.276789 4.283055 0.000000 31 H 1.090202 2.189794 7.485526 5.677594 4.474357 32 H 1.092532 2.148059 8.202685 5.470513 5.177726 33 H 2.166429 1.095223 5.569303 3.642008 3.890049 34 H 2.192063 3.054891 6.256860 4.887666 2.404974 35 H 2.206941 3.369095 7.584910 5.332971 3.771401 36 H 6.688134 5.568465 2.475025 2.448296 4.934427 37 H 6.208924 5.938806 2.475928 4.935234 2.460034 38 H 2.181105 1.091018 7.154634 4.447524 5.435367 39 O 5.863043 6.091389 7.468149 4.971766 4.861206 40 H 6.818061 7.018666 7.993405 5.614449 5.636759 41 O 6.218259 6.902756 7.802953 6.564014 4.326180 42 H 5.860143 6.728992 8.330225 6.914847 4.532496 31 32 33 34 35 31 H 0.000000 32 H 1.757825 0.000000 33 H 2.463443 3.048961 0.000000 34 H 2.386287 3.021487 3.035002 0.000000 35 H 2.788861 2.376973 3.872684 1.741285 0.000000 36 H 7.231880 7.476894 4.963324 6.329243 7.241550 37 H 6.298671 7.245791 5.110140 4.675364 6.183696 38 H 2.615171 2.428241 1.760842 4.044862 4.218104 39 O 6.747369 6.016081 6.448609 4.982773 4.301688 40 H 7.705409 6.942357 7.368433 5.912453 5.223494 41 O 6.761038 6.534930 7.065731 4.578758 4.222988 42 H 6.346284 6.084980 6.974691 4.303902 3.737819 36 37 38 39 40 36 H 0.000000 37 H 4.280262 0.000000 38 H 6.135676 6.850841 0.000000 39 O 6.733369 6.696915 6.994944 0.000000 40 H 7.245025 7.313293 7.904674 0.959798 0.000000 41 O 7.913270 6.233748 7.928207 2.727234 3.043031 42 H 8.417568 6.642919 7.716441 3.145123 3.569461 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3888862 0.2198573 0.1642537 Leave Link 202 at Tue Mar 6 17:04:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.0923110225 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033161248 Hartrees. Nuclear repulsion after empirical dispersion term = 2066.0889948977 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3444 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-10 GePol: Maximum weight of points = 0.20500 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.55% GePol: Cavity surface area = 388.687 Ang**2 GePol: Cavity volume = 491.348 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151500554 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2066.0738448423 Hartrees. Leave Link 301 at Tue Mar 6 17:04:57 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45092 LenP2D= 97669. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.66D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 877 878 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 17:05:00 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 17:05:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000005 0.000043 Rot= 1.000000 -0.000020 0.000021 0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46680162495 Leave Link 401 at Tue Mar 6 17:05:09 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35583408. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1969 1758. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-13 for 1294 1268. E= -1479.00844216723 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00844216723 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.25D-04 OVMax= 9.66D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -1479.00846766953 Delta-E= -0.000025502293 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00846766953 IErMin= 2 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=7.88D-05 DE=-2.55D-05 OVMax= 3.00D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.09D+00 E= -1479.00846921622 Delta-E= -0.000001546688 Rises=F Damp=F DIIS: error= 9.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00846921622 IErMin= 3 ErrMin= 9.08D-06 ErrMax= 9.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.298D+00 0.746D+00 Coeff: -0.443D-01 0.298D+00 0.746D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=6.04D-05 DE=-1.55D-06 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.76D-07 CP: 1.00D+00 1.12D+00 8.21D-01 E= -1479.00846931395 Delta-E= -0.000000097734 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00846931395 IErMin= 4 ErrMin= 6.33D-06 ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.112D+00 0.440D+00 0.671D+00 Coeff: 0.221D-02-0.112D+00 0.440D+00 0.671D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=2.64D-05 DE=-9.77D-08 OVMax= 4.93D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.12D+00 1.02D+00 7.38D-01 E= -1479.00846937615 Delta-E= -0.000000062197 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00846937615 IErMin= 5 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.567D-01 0.109D+00 0.223D+00 0.722D+00 Coeff: 0.318D-02-0.567D-01 0.109D+00 0.223D+00 0.722D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=6.44D-06 DE=-6.22D-08 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.11D+00 1.04D+00 7.70D-01 8.40D-01 E= -1479.00846937738 Delta-E= -0.000000001233 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00846937738 IErMin= 6 ErrMin= 3.79D-07 ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.136D-01 0.336D-02 0.298D-01 0.310D+00 0.669D+00 Coeff: 0.117D-02-0.136D-01 0.336D-02 0.298D-01 0.310D+00 0.669D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=2.95D-06 DE=-1.23D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.11D+00 1.04D+00 7.72D-01 8.94D-01 CP: 8.38D-01 E= -1479.00846937778 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00846937778 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.342D-02-0.144D-01-0.211D-01 0.123D-01 0.238D+00 Coeff-Com: 0.781D+00 Coeff: -0.296D-04 0.342D-02-0.144D-01-0.211D-01 0.123D-01 0.238D+00 Coeff: 0.781D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=6.69D-07 DE=-4.00D-10 OVMax= 1.67D-06 Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1479.00846938 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473737338789D+03 PE=-7.611751809913D+03 EE= 2.592932156905D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.51 (included in total energy above) Leave Link 502 at Tue Mar 6 17:19:43 2018, MaxMem= 3087007744 cpu: 10427.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 17:19:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41187036D+02 Leave Link 801 at Tue Mar 6 17:19:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 17:19:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 17:19:44 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 17:19:44 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 17:19:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45092 LenP2D= 97669. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 350 Leave Link 701 at Tue Mar 6 17:20:06 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 17:20:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 17:24:59 2018, MaxMem= 3087007744 cpu: 3507.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10036026D-01-1.76576432D-01 1.71963647D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014767 -0.000100283 -0.000101077 2 6 -0.000066759 0.000021607 -0.000036754 3 6 -0.000252325 0.000162575 -0.000049307 4 6 0.000018392 -0.000055513 -0.000040113 5 6 -0.000334836 0.000250649 -0.000045937 6 6 -0.000051872 0.000032796 -0.000033195 7 6 -0.000240368 0.000176377 -0.000039483 8 8 -0.000002898 -0.000036417 -0.000114782 9 14 0.000068715 0.000039107 -0.000017026 10 1 0.000003486 -0.000004869 -0.000006215 11 6 0.000016855 -0.000033830 -0.000042808 12 6 0.000026269 -0.000064002 0.000069651 13 6 0.000079408 -0.000030764 0.000026512 14 6 0.000065103 -0.000004218 0.000027096 15 6 0.000130778 -0.000097535 0.000056506 16 6 0.000108040 -0.000044716 0.000051460 17 6 0.000178828 -0.000149993 0.000086131 18 6 0.000164778 -0.000121682 0.000087086 19 1 0.000001819 0.000004166 0.000000684 20 1 0.000011832 -0.000009325 0.000005017 21 1 0.000007069 -0.000002067 0.000004405 22 1 0.000018665 -0.000016860 0.000008928 23 1 0.000016900 -0.000013543 0.000008234 24 1 0.000009244 -0.000002147 0.000008295 25 1 -0.000000991 -0.000008918 0.000012477 26 6 0.000021708 -0.000032746 -0.000013560 27 6 -0.000008588 -0.000079070 0.000056014 28 1 -0.000026761 0.000019604 -0.000005785 29 1 -0.000028319 0.000017065 -0.000005353 30 1 0.000017814 -0.000010104 0.000001160 31 1 0.000000729 -0.000003671 -0.000004665 32 1 0.000004980 0.000001086 0.000000159 33 1 -0.000006201 -0.000008944 0.000003495 34 1 0.000000131 -0.000003359 -0.000004645 35 1 0.000002670 -0.000002238 -0.000004605 36 1 -0.000043897 0.000025899 -0.000007802 37 1 0.000002388 -0.000001387 -0.000001811 38 1 0.000000215 -0.000007600 0.000009343 39 8 0.000080019 0.000058836 0.000065303 40 1 0.000008985 0.000006513 0.000010713 41 8 -0.000013284 0.000120476 -0.000021134 42 1 -0.000003488 0.000009048 -0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334836 RMS 0.000071811 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 17:24:59 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt325 Step number 1 out of a maximum of 300 Point Number: 325 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454782 -0.336295 -1.309042 2 6 1.487783 -0.362312 0.521151 3 6 2.252855 0.547269 1.247571 4 6 0.742254 -1.315682 1.213363 5 6 2.277262 0.501234 2.635264 6 6 0.788722 -1.379892 2.597554 7 6 1.555916 -0.470437 3.312500 8 8 -0.330286 -0.551240 -1.296899 9 14 -1.627057 0.393687 -1.308045 10 1 1.202478 0.907894 -1.904736 11 6 1.524588 -1.985426 -2.143441 12 6 3.327357 -0.162839 -1.568953 13 6 -2.240366 0.915731 0.368240 14 6 -3.431145 0.424645 0.907669 15 6 -1.496545 1.821361 1.131011 16 6 -3.866532 0.825594 2.164392 17 6 -1.923747 2.222879 2.388502 18 6 -3.112974 1.724902 2.905679 19 1 -4.025031 -0.274599 0.331179 20 1 -0.567104 2.220515 0.736634 21 1 -4.794789 0.437454 2.565194 22 1 -1.332104 2.923263 2.964772 23 1 -3.451257 2.038735 3.885436 24 1 3.455840 0.242493 -2.580118 25 1 3.822358 0.524531 -0.885416 26 6 2.965940 -2.390567 -2.440001 27 6 3.880279 -1.576278 -1.518369 28 1 1.582964 -0.512803 4.393815 29 1 2.821281 1.314142 0.738673 30 1 0.107678 -1.998779 0.664695 31 1 3.107360 -3.464221 -2.314273 32 1 3.211028 -2.150128 -3.477183 33 1 3.820487 -1.963416 -0.495597 34 1 1.028483 -2.669615 -1.453322 35 1 0.887727 -1.932402 -3.024557 36 1 2.863946 1.226056 3.185012 37 1 0.212082 -2.133093 3.118840 38 1 4.923255 -1.645401 -1.831011 39 8 -1.192210 1.733717 -2.165515 40 1 -1.824884 2.454663 -2.199761 41 8 -2.902271 -0.383513 -1.989916 42 1 -2.710035 -0.962281 -2.730845 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.06953 # OF POINTS ALONG THE PATH = 325 # OF STEPS = 1 Calculating another point on the path. Point Number326 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 17:24:59 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454891 -0.337086 -1.309836 2 6 0 1.486296 -0.361969 0.520305 3 6 0 2.247861 0.550628 1.246605 4 6 0 0.742628 -1.316739 1.212533 5 6 0 2.270530 0.506274 2.634382 6 6 0 0.787539 -1.379293 2.596851 7 6 0 1.551108 -0.466746 3.311752 8 8 0 -0.330311 -0.551794 -1.298646 9 14 0 -1.626460 0.394040 -1.308200 10 1 0 1.203290 0.906853 -1.906291 11 6 0 1.524922 -1.986113 -2.144296 12 6 0 3.327881 -0.164141 -1.567540 13 6 0 -2.238766 0.915084 0.368781 14 6 0 -3.429776 0.424531 0.908191 15 6 0 -1.493915 1.819375 1.132127 16 6 0 -3.864333 0.824645 2.165469 17 6 0 -1.920137 2.219846 2.390285 18 6 0 -3.109609 1.722420 2.907430 19 1 0 -4.024501 -0.273619 0.331241 20 1 0 -0.564423 2.218331 0.737698 21 1 0 -4.792822 0.436994 2.566206 22 1 0 -1.327618 2.919101 2.967028 23 1 0 -3.447201 2.035515 3.887661 24 1 0 3.458102 0.241988 -2.578153 25 1 0 3.822178 0.522269 -0.882508 26 6 0 2.966375 -2.391241 -2.440262 27 6 0 3.880097 -1.577885 -1.517232 28 1 0 1.576813 -0.507787 4.393151 29 1 0 2.814677 1.318566 0.737435 30 1 0 0.110632 -2.002205 0.663815 31 1 0 3.107531 -3.465032 -2.315391 32 1 0 3.212221 -2.149902 -3.477058 33 1 0 3.818996 -1.965585 -0.494746 34 1 0 1.028534 -2.670385 -1.454456 35 1 0 0.888377 -1.932964 -3.025630 36 1 0 2.854339 1.233434 3.184107 37 1 0 0.212441 -2.133583 3.118268 38 1 0 4.923388 -1.647276 -1.828760 39 8 0 -1.190993 1.734611 -2.164532 40 1 0 -1.822834 2.456359 -2.197191 41 8 0 -2.902477 -0.381676 -1.990246 42 1 0 -2.710854 -0.960140 -2.731571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830579 0.000000 3 C 2.819970 1.392957 0.000000 4 C 2.798103 1.394204 2.398738 0.000000 5 C 4.115019 2.416235 1.388671 2.771193 0.000000 6 C 4.098019 2.415627 2.771335 1.386459 2.399173 7 C 4.624408 2.794165 2.405274 2.404756 1.386782 8 O 1.798102 2.577726 3.786900 2.835905 4.832452 9 Si 3.166903 3.688391 4.643481 3.859202 5.544645 10 H 1.402300 2.752884 3.340476 3.857931 4.681579 11 C 1.849464 3.120806 4.296034 3.511174 5.440927 12 C 1.898529 2.790998 3.097862 3.967470 4.384473 13 C 4.246033 3.940801 4.586200 3.818595 5.062986 14 C 5.418457 4.993676 5.689111 4.531402 5.956501 15 C 4.394197 3.743560 3.952684 3.852765 4.260522 16 C 6.459218 5.722223 6.186947 5.168917 6.160988 17 C 5.623132 4.665445 4.633196 4.580922 4.534049 18 C 6.546874 5.582597 5.730089 5.191232 5.522632 19 H 5.720219 5.514746 6.392167 4.958860 6.748341 20 H 3.847101 3.303129 3.308952 3.798759 3.816479 21 H 7.393025 6.652171 7.164180 5.962317 7.064021 22 H 6.052824 4.966889 4.620992 5.030558 4.345003 23 H 7.528195 6.436335 6.450876 5.995714 6.049936 24 H 2.440657 3.721992 4.023520 4.916576 5.352634 25 H 2.554437 2.864630 2.648093 4.153886 3.844006 26 C 2.789623 3.882465 4.771147 4.409366 5.884879 27 C 2.732072 3.370503 3.851436 4.166956 4.916332 28 H 5.706844 3.876648 3.386930 3.386237 2.145420 29 H 2.963363 2.153124 1.081788 3.385844 2.134087 30 H 2.911177 2.145558 3.379992 1.081839 3.852371 31 H 3.677826 4.505394 5.436210 4.759640 6.400945 32 H 3.327366 4.706849 5.525925 5.365195 6.729915 33 H 2.984187 3.007225 3.439781 3.577687 4.277765 34 H 2.376337 3.072134 4.376918 3.004485 5.324689 35 H 2.410750 3.924180 5.125273 4.285207 6.316326 36 H 4.961906 3.393037 2.141951 3.853545 1.082494 37 H 4.937528 3.392747 3.853705 2.140130 3.382117 38 H 3.743841 4.357031 4.631101 5.180489 5.620949 39 O 3.467440 4.332652 4.986321 4.945118 6.043222 40 H 4.397069 5.126216 5.662341 5.695970 6.625901 41 O 4.410398 5.056143 6.154054 4.941551 6.995402 42 H 4.445555 5.343086 6.534306 5.254489 7.467128 6 7 8 9 10 6 C 0.000000 7 C 1.388115 0.000000 8 O 4.136332 4.980235 0.000000 9 Si 4.921538 5.672905 1.604586 0.000000 10 H 5.067308 5.407007 2.202002 2.937376 0.000000 11 C 4.836366 5.663711 2.492847 4.036756 2.920505 12 C 5.027135 5.201537 3.688488 4.992426 2.403262 13 C 4.403067 4.993364 2.928181 1.859750 4.125987 14 C 4.887853 5.601847 3.928107 2.857493 5.442356 15 C 4.193081 4.387400 3.589578 2.829195 4.164084 16 C 5.165593 5.684070 5.136534 4.154500 6.501291 17 C 4.508657 4.485134 4.880342 4.135046 5.471774 18 C 4.990476 5.165095 5.530608 4.662174 6.514457 19 H 5.432424 6.325200 4.047339 2.980627 5.807741 20 H 4.269328 4.279120 3.446026 2.939670 3.440270 21 H 5.868584 6.451205 5.985715 5.003870 7.495155 22 H 4.804905 4.457562 5.589070 4.974215 5.848408 23 H 5.591076 5.619259 6.580802 5.745129 7.514707 24 H 6.044926 6.231365 4.076678 5.242964 2.444918 25 H 4.993086 4.871111 4.309286 5.466746 2.838065 26 C 5.580669 6.228348 3.943982 5.489398 3.777700 27 C 5.150634 5.475208 4.339145 5.852722 3.672953 28 H 2.146897 1.082483 6.002967 6.601489 6.467124 29 H 3.852942 3.378026 4.187460 4.976251 3.123358 30 H 2.140760 3.382924 2.479794 3.556448 4.032613 31 H 5.819175 6.563300 4.619468 6.190117 4.786113 32 H 6.585233 7.188898 4.455218 5.881192 3.980812 33 H 4.369375 4.677527 4.456659 5.990203 4.133435 34 H 4.258884 5.276916 2.521738 4.057226 3.609893 35 H 5.650577 6.538457 2.524937 3.832613 3.068657 36 H 3.382732 2.146001 5.781359 6.400232 5.361415 37 H 1.082389 2.146581 4.722898 5.418861 5.955856 38 H 6.063257 6.260254 5.392815 6.880295 4.513171 39 O 6.023435 6.508055 2.591945 1.649263 2.546460 40 H 6.671516 7.090591 3.476203 2.254335 3.412186 41 O 5.971007 6.924799 2.668949 1.641688 4.304030 42 H 6.387999 7.411445 2.808381 2.244035 4.414438 11 12 13 14 15 11 C 0.000000 12 C 2.627335 0.000000 13 C 5.375672 5.991797 0.000000 14 C 6.299041 7.220921 1.396463 0.000000 15 C 5.859186 5.871308 1.398300 2.396517 0.000000 16 C 7.451074 8.163393 2.424610 1.389129 2.770589 17 C 7.079615 6.992100 2.427016 2.774665 1.387445 18 C 7.794359 8.063854 2.802659 2.404990 2.402409 19 H 6.313241 7.594397 2.145524 1.083505 3.380223 20 H 5.508957 5.112761 2.153596 3.384824 1.085678 21 H 8.244645 9.132088 3.403006 2.146407 3.853615 22 H 7.636998 7.193216 3.405461 3.857558 2.145673 23 H 8.790905 8.972148 3.885640 3.387154 3.384525 24 H 2.981586 1.096921 6.449169 7.722096 6.385671 25 H 3.627874 1.088466 6.201215 7.470407 5.831130 26 C 1.526274 2.419153 6.776135 7.749287 7.098270 27 C 2.471175 1.518600 6.871130 7.957800 6.887705 28 H 6.702712 6.222071 5.725274 6.170907 5.047705 29 H 4.570421 2.788316 5.082912 6.310440 4.355520 30 H 3.144195 4.325288 3.757299 4.299216 4.171134 31 H 2.172815 3.391713 7.414385 8.261753 7.809203 32 H 2.156400 2.757332 7.341518 8.365061 7.690739 33 H 2.825635 2.153435 6.763167 7.760514 6.723069 34 H 1.091103 3.403092 5.182184 5.919217 5.762908 35 H 1.088469 3.347527 5.423323 6.299141 6.086240 36 H 6.365902 4.975501 5.828133 6.732326 4.843682 37 H 5.425765 5.961666 4.781471 4.969319 4.741548 38 H 3.429860 2.193984 7.917785 9.030981 7.871867 39 O 4.606560 4.937801 2.861316 4.021204 3.311633 40 H 5.562898 5.813204 3.022042 4.044006 3.405627 41 O 4.711669 6.248469 2.772563 3.054333 4.071595 42 H 4.397649 6.201201 3.653972 3.960054 4.912719 16 17 18 19 20 16 C 0.000000 17 C 2.403544 0.000000 18 C 1.387845 1.389142 0.000000 19 H 2.143881 3.858157 3.384959 0.000000 20 H 3.856202 2.137523 3.381071 4.283359 0.000000 21 H 1.083031 3.385532 2.145218 2.467865 4.939227 22 H 3.385878 1.082899 2.147345 4.941054 2.458344 23 H 2.146195 2.146634 1.082982 4.279427 4.273886 24 H 8.744111 7.584375 8.684361 8.044860 5.575079 25 H 8.274300 6.824010 7.990848 7.979786 4.974330 26 C 8.843825 8.274920 9.079515 7.812676 6.619223 27 C 8.905651 7.958276 8.906494 8.221960 6.264960 28 H 6.028599 4.866221 5.398494 6.923053 5.037753 29 H 6.847803 5.095359 6.322116 7.033804 3.496841 30 H 5.103566 4.993039 5.410785 4.494212 4.274820 31 H 9.332005 8.929651 9.635370 8.249586 7.423289 32 H 9.526996 8.936527 9.783767 8.390097 7.149033 33 H 8.596259 7.666739 8.554633 8.066316 6.183724 34 H 7.018492 6.884116 7.446275 5.870806 5.589508 35 H 7.559111 7.380089 8.034110 6.177247 5.788482 36 H 6.807737 4.939513 5.990354 7.597927 4.317740 37 H 5.126307 4.902060 5.094038 5.401727 5.020935 38 H 9.964350 8.921255 9.915411 9.306839 7.186494 39 O 5.169496 4.638261 5.422733 4.276756 3.008241 40 H 5.085569 4.594599 5.315225 4.323550 3.202160 41 O 4.432870 5.188637 5.334543 2.580681 4.434886 42 H 5.338255 6.080374 6.257273 3.402617 5.171621 21 22 23 24 25 21 H 0.000000 22 H 4.281256 0.000000 23 H 2.472288 2.474050 0.000000 24 H 9.725235 7.798658 9.628432 0.000000 25 H 9.280039 6.861787 8.825434 1.756793 0.000000 26 C 9.657576 8.710734 10.038562 2.682295 3.412848 27 C 9.795597 8.212902 9.795857 2.148388 2.194738 28 H 6.693474 4.713078 5.653726 7.259510 5.825397 29 H 7.873730 4.969045 7.046209 3.544874 2.067211 30 H 5.797641 5.620730 6.273320 5.172264 4.747595 31 H 10.073301 9.398492 10.568746 3.732820 4.296794 32 H 10.358272 9.371829 10.775189 2.567027 3.774154 33 H 9.450144 7.895041 9.381467 3.056830 2.517893 34 H 7.727206 7.506219 8.409275 3.955681 4.280725 35 H 8.316331 8.022788 9.074121 3.396195 4.385012 36 H 7.713313 4.514129 6.391223 5.878021 4.240262 37 H 5.653787 5.284342 5.600565 6.973296 6.007491 38 H 10.865755 9.106396 10.784580 2.505588 2.610552 39 O 6.085792 5.268263 6.466070 4.900315 5.314625 40 H 5.965619 5.208506 6.311981 5.739064 6.110258 41 O 5.000488 6.160347 6.378819 6.418065 6.874968 42 H 5.861145 7.031066 7.302766 6.286864 6.949609 26 27 28 29 30 26 C 0.000000 27 C 1.532455 0.000000 28 H 7.223144 6.432951 0.000000 29 H 4.887068 3.822050 4.269910 0.000000 30 H 4.235789 4.375600 4.276789 4.283083 0.000000 31 H 1.090204 2.189803 7.489522 5.682281 4.471794 32 H 1.092535 2.148064 8.204346 5.472683 5.175761 33 H 2.166374 1.095227 5.571723 3.648640 3.885302 34 H 2.192022 3.054325 6.258750 4.889419 2.403348 35 H 2.206978 3.369233 7.585736 5.333267 3.771165 36 H 6.692110 5.572996 2.475018 2.448474 4.934487 37 H 6.208686 5.937032 2.475894 4.935315 2.460074 38 H 2.181127 1.091018 7.156128 4.452890 5.431530 39 O 5.863650 6.091599 7.462728 4.963859 4.863905 40 H 6.818712 7.018610 7.986011 5.604740 5.639365 41 O 6.219670 6.903475 7.799212 6.558729 4.330010 42 H 5.862068 6.730294 8.327687 6.910716 4.536004 31 32 33 34 35 31 H 0.000000 32 H 1.757839 0.000000 33 H 2.463589 3.048989 0.000000 34 H 2.386399 3.021640 3.033886 0.000000 35 H 2.788604 2.377204 3.872334 1.741270 0.000000 36 H 7.237691 7.479717 4.969733 6.331638 7.242370 37 H 6.299123 7.245500 5.107771 4.675892 6.184223 38 H 2.615030 2.428500 1.760851 4.044347 4.218463 39 O 6.748063 6.016682 6.448227 4.983422 4.303067 40 H 7.706188 6.943160 7.367643 5.913159 5.225240 41 O 6.762619 6.536572 7.065656 4.580187 4.224819 42 H 6.348330 6.087208 6.975188 4.305692 3.739963 36 37 38 39 40 36 H 0.000000 37 H 4.280276 0.000000 38 H 6.140707 6.848547 0.000000 39 O 6.724866 6.696307 6.995395 0.000000 40 H 7.233938 7.311909 7.904876 0.959796 0.000000 41 O 7.907177 6.234485 7.929186 2.727311 3.043500 42 H 8.412989 6.644038 7.718087 3.145345 3.570238 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3890803 0.2199787 0.1643527 Leave Link 202 at Tue Mar 6 17:25:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.3878876182 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033167306 Hartrees. Nuclear repulsion after empirical dispersion term = 2066.3845708876 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3445 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.76D-10 GePol: Maximum weight of points = 0.20497 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.57% GePol: Cavity surface area = 388.537 Ang**2 GePol: Cavity volume = 491.330 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151454138 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2066.3694254737 Hartrees. Leave Link 301 at Tue Mar 6 17:25:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45095 LenP2D= 97683. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.66D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 877 878 880 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 17:25:03 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 17:25:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000006 0.000043 Rot= 1.000000 -0.000020 0.000021 0.000006 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46680357429 Leave Link 401 at Tue Mar 6 17:25:12 2018, MaxMem= 3087007744 cpu: 103.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35604075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2335. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2205 64. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 8.50D-13 for 1380 1306. E= -1479.00847004673 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00847004673 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.725 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.27D-04 OVMax= 9.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 E= -1479.00849481648 Delta-E= -0.000024769750 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00849481648 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=7.70D-05 DE=-2.48D-05 OVMax= 2.94D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.09D+00 E= -1479.00849631450 Delta-E= -0.000001498011 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00849631450 IErMin= 3 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.306D+00 0.739D+00 Coeff: -0.449D-01 0.306D+00 0.739D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=6.05D-05 DE=-1.50D-06 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.68D-07 CP: 1.00D+00 1.12D+00 8.15D-01 E= -1479.00849641181 Delta-E= -0.000000097315 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00849641181 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.112D+00 0.434D+00 0.676D+00 Coeff: 0.216D-02-0.112D+00 0.434D+00 0.676D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=2.59D-05 DE=-9.73D-08 OVMax= 4.86D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.00D+00 1.12D+00 1.01D+00 7.44D-01 E= -1479.00849647254 Delta-E= -0.000000060732 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00849647254 IErMin= 5 ErrMin= 9.18D-07 ErrMax= 9.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.569D-01 0.108D+00 0.225D+00 0.720D+00 Coeff: 0.317D-02-0.569D-01 0.108D+00 0.225D+00 0.720D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.88D-08 MaxDP=6.53D-06 DE=-6.07D-08 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.75D-01 8.40D-01 E= -1479.00849647418 Delta-E= -0.000000001634 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00849647418 IErMin= 6 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.137D-01 0.352D-02 0.302D-01 0.310D+00 0.668D+00 Coeff: 0.118D-02-0.137D-01 0.352D-02 0.302D-01 0.310D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.93D-06 DE=-1.63D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.77D-01 8.94D-01 CP: 8.35D-01 E= -1479.00849647414 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1479.00849647418 IErMin= 7 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.342D-02-0.143D-01-0.213D-01 0.122D-01 0.238D+00 Coeff-Com: 0.782D+00 Coeff: -0.279D-04 0.342D-02-0.143D-01-0.213D-01 0.122D-01 0.238D+00 Coeff: 0.782D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=6.51D-07 DE= 4.00D-11 OVMax= 1.67D-06 Error on total polarization charges = 0.00930 SCF Done: E(RM062X) = -1479.00849647 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0036 KE= 1.473737291113D+03 PE=-7.612343148056D+03 EE= 2.593227934995D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Tue Mar 6 17:39:46 2018, MaxMem= 3087007744 cpu: 10437.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 17:39:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41283965D+02 Leave Link 801 at Tue Mar 6 17:39:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 17:39:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 17:39:47 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 17:39:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 17:39:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45095 LenP2D= 97683. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 17:40:10 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 17:40:10 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 17:45:03 2018, MaxMem= 3087007744 cpu: 3515.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10199264D-01-1.76672427D-01 1.72447422D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014706 -0.000099053 -0.000100657 2 6 -0.000067778 0.000022759 -0.000036734 3 6 -0.000250986 0.000162202 -0.000050595 4 6 0.000015512 -0.000051086 -0.000039316 5 6 -0.000333754 0.000249733 -0.000046464 6 6 -0.000055543 0.000036162 -0.000032422 7 6 -0.000238839 0.000179393 -0.000039072 8 8 -0.000002584 -0.000034721 -0.000115938 9 14 0.000068982 0.000040569 -0.000018980 10 1 0.000003558 -0.000004844 -0.000006171 11 6 0.000016559 -0.000033973 -0.000041529 12 6 0.000026020 -0.000063820 0.000069535 13 6 0.000080165 -0.000031815 0.000026368 14 6 0.000067269 -0.000007515 0.000027365 15 6 0.000130869 -0.000097674 0.000056804 16 6 0.000110236 -0.000049746 0.000052405 17 6 0.000177326 -0.000150674 0.000085819 18 6 0.000165462 -0.000124910 0.000087380 19 1 0.000002165 0.000003907 0.000000753 20 1 0.000011886 -0.000009793 0.000005193 21 1 0.000007452 -0.000002617 0.000004500 22 1 0.000018515 -0.000016944 0.000008914 23 1 0.000016953 -0.000013832 0.000008332 24 1 0.000009173 -0.000002261 0.000008324 25 1 -0.000001065 -0.000008812 0.000012339 26 6 0.000021222 -0.000033528 -0.000012076 27 6 -0.000008693 -0.000079036 0.000056367 28 1 -0.000026547 0.000019842 -0.000005451 29 1 -0.000028219 0.000016286 -0.000005406 30 1 0.000017025 -0.000010135 0.000000983 31 1 0.000000672 -0.000003745 -0.000004441 32 1 0.000004933 0.000000938 0.000000184 33 1 -0.000006124 -0.000008958 0.000003626 34 1 0.000000094 -0.000003342 -0.000004469 35 1 0.000002644 -0.000002305 -0.000004512 36 1 -0.000043602 0.000025480 -0.000007876 37 1 0.000001973 -0.000000876 -0.000001784 38 1 0.000000258 -0.000007622 0.000009316 39 8 0.000079375 0.000059807 0.000064071 40 1 0.000008781 0.000006465 0.000010381 41 8 -0.000012597 0.000120910 -0.000022469 42 1 -0.000003454 0.000009188 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333754 RMS 0.000071854 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 17:45:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt326 Step number 1 out of a maximum of 300 Point Number: 326 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454891 -0.337086 -1.309836 2 6 1.486296 -0.361969 0.520305 3 6 2.247861 0.550628 1.246605 4 6 0.742628 -1.316739 1.212533 5 6 2.270530 0.506274 2.634382 6 6 0.787539 -1.379293 2.596851 7 6 1.551108 -0.466746 3.311752 8 8 -0.330311 -0.551794 -1.298646 9 14 -1.626460 0.394040 -1.308200 10 1 1.203290 0.906853 -1.906291 11 6 1.524922 -1.986113 -2.144296 12 6 3.327881 -0.164141 -1.567540 13 6 -2.238766 0.915084 0.368781 14 6 -3.429776 0.424531 0.908191 15 6 -1.493915 1.819375 1.132127 16 6 -3.864333 0.824645 2.165469 17 6 -1.920137 2.219846 2.390285 18 6 -3.109609 1.722420 2.907430 19 1 -4.024501 -0.273619 0.331241 20 1 -0.564423 2.218331 0.737698 21 1 -4.792822 0.436994 2.566206 22 1 -1.327618 2.919101 2.967028 23 1 -3.447201 2.035515 3.887661 24 1 3.458102 0.241988 -2.578153 25 1 3.822178 0.522269 -0.882508 26 6 2.966375 -2.391241 -2.440262 27 6 3.880097 -1.577885 -1.517232 28 1 1.576813 -0.507787 4.393151 29 1 2.814677 1.318566 0.737435 30 1 0.110632 -2.002205 0.663815 31 1 3.107531 -3.465032 -2.315391 32 1 3.212221 -2.149902 -3.477058 33 1 3.818996 -1.965585 -0.494746 34 1 1.028534 -2.670385 -1.454456 35 1 0.888377 -1.932964 -3.025630 36 1 2.854339 1.233434 3.184107 37 1 0.212441 -2.133583 3.118268 38 1 4.923388 -1.647276 -1.828760 39 8 -1.190993 1.734611 -2.164532 40 1 -1.822834 2.456359 -2.197191 41 8 -2.902477 -0.381676 -1.990246 42 1 -2.710854 -0.960140 -2.731571 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.18104 # OF POINTS ALONG THE PATH = 326 # OF STEPS = 1 Calculating another point on the path. Point Number327 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 17:45:04 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454998 -0.337868 -1.310628 2 6 0 1.484792 -0.361602 0.519460 3 6 0 2.242888 0.553974 1.245618 4 6 0 0.742944 -1.317717 1.211727 5 6 0 2.263829 0.511303 2.633475 6 6 0 0.786308 -1.378613 2.596171 7 6 0 1.546311 -0.463025 3.311004 8 8 0 -0.330330 -0.552324 -1.300412 9 14 0 -1.625861 0.394406 -1.308371 10 1 0 1.204115 0.905822 -1.907848 11 6 0 1.525252 -1.986805 -2.145124 12 6 0 3.328400 -0.165445 -1.566131 13 6 0 -2.237148 0.914418 0.369321 14 6 0 -3.428369 0.424357 0.908716 15 6 0 -1.491279 1.817372 1.133252 16 6 0 -3.862098 0.823602 2.166558 17 6 0 -1.916548 2.216792 2.392066 18 6 0 -3.106244 1.719876 2.909185 19 1 0 -4.023916 -0.272711 0.331306 20 1 0 -0.561725 2.216124 0.738792 21 1 0 -4.790799 0.436399 2.567238 22 1 0 -1.323175 2.914937 2.969281 23 1 0 -3.443153 2.032223 3.889890 24 1 0 3.460346 0.241463 -2.576197 25 1 0 3.821996 0.520021 -0.879625 26 6 0 2.966803 -2.391930 -2.440491 27 6 0 3.879912 -1.579492 -1.516085 28 1 0 1.570690 -0.502743 4.392482 29 1 0 2.808130 1.322935 0.736162 30 1 0 0.113499 -2.005528 0.662982 31 1 0 3.107694 -3.465854 -2.316457 32 1 0 3.213404 -2.149713 -3.476906 33 1 0 3.817514 -1.967741 -0.493881 34 1 0 1.028579 -2.671145 -1.455551 35 1 0 0.889022 -1.933544 -3.026677 36 1 0 2.844813 1.240760 3.183153 37 1 0 0.212719 -2.133952 3.117731 38 1 0 4.923514 -1.649154 -1.826508 39 8 0 -1.189787 1.735520 -2.163566 40 1 0 -1.820824 2.458036 -2.194693 41 8 0 -2.902676 -0.379829 -1.990592 42 1 0 -2.711660 -0.957981 -2.732319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830484 0.000000 3 C 2.819672 1.392945 0.000000 4 C 2.798107 1.394177 2.398793 0.000000 5 C 4.114759 2.416179 1.388670 2.771240 0.000000 6 C 4.097972 2.415558 2.771373 1.386460 2.399217 7 C 4.624228 2.794063 2.405269 2.404758 1.386792 8 O 1.798192 2.577397 3.785184 2.837003 4.830779 9 Si 3.166690 3.686282 4.638485 3.859209 5.539089 10 H 1.402277 2.752629 3.338742 3.858569 4.679984 11 C 1.849408 3.121367 4.297405 3.511145 5.442522 12 C 1.898591 2.790530 3.098683 3.965957 4.384973 13 C 4.245279 3.937462 4.579142 3.817463 5.054472 14 C 5.417911 4.990832 5.682733 4.530617 5.948400 15 C 4.392967 3.739206 3.943704 3.850544 4.249390 16 C 6.458433 5.718992 6.179942 5.167529 6.151627 17 C 5.621704 4.660889 4.623874 4.578084 4.521341 18 C 6.545691 5.578615 5.721887 5.188890 5.511293 19 H 5.720026 5.512637 6.386877 4.958844 6.741690 20 H 3.845799 3.298637 3.299313 3.796559 3.805258 21 H 7.392383 6.649304 7.157741 5.961262 7.055336 22 H 6.051166 4.962057 4.611070 5.027246 4.330914 23 H 7.526925 6.432327 6.442705 5.993167 6.038329 24 H 2.441046 3.721504 4.023200 4.915657 5.352116 25 H 2.554293 2.863079 2.647904 4.151096 3.843154 26 C 2.789500 3.883284 4.773867 4.408875 5.887959 27 C 2.732041 3.370949 3.854676 4.165339 4.919552 28 H 5.706666 3.876545 3.386924 3.386229 2.145423 29 H 2.962867 2.153102 1.081825 3.385882 2.134199 30 H 2.911331 2.145586 3.380061 1.081854 3.852428 31 H 3.677960 4.506952 5.440155 4.759687 6.405600 32 H 3.326790 4.707056 5.527573 5.364576 6.731973 33 H 2.984132 3.008012 3.444466 3.575558 4.282517 34 H 2.376346 3.072912 4.378613 3.004618 5.326721 35 H 2.410671 3.924414 5.125740 4.285400 6.317016 36 H 4.961625 3.393005 2.141969 3.853593 1.082496 37 H 4.937565 3.392700 3.853743 2.140147 3.382149 38 H 3.743822 4.357312 4.634381 5.178599 5.624317 39 O 3.467179 4.330117 4.980145 4.944725 6.036370 40 H 4.396551 5.122897 5.654640 5.694990 6.617051 41 O 4.410605 5.054757 6.149949 4.942168 6.990628 42 H 4.445986 5.342278 6.531274 5.255397 7.463647 6 7 8 9 10 6 C 0.000000 7 C 1.388126 0.000000 8 O 4.136785 4.979449 0.000000 9 Si 4.920122 5.668905 1.604606 0.000000 10 H 5.067484 5.406224 2.202202 2.937633 0.000000 11 C 4.836922 5.664952 2.492881 4.037305 2.920055 12 C 5.025810 5.201042 3.688711 4.992452 2.403533 13 C 4.399788 4.986522 2.928360 1.859767 4.126484 14 C 4.884844 5.595165 3.928358 2.857518 5.442863 15 C 4.188298 4.378328 3.589705 2.829217 4.164657 16 C 5.161588 5.675918 5.136773 4.154527 6.501851 17 C 4.502668 4.474065 4.880419 4.135073 5.472335 18 C 4.985034 5.154879 5.530759 4.662208 6.515036 19 H 5.430550 6.319987 4.047624 2.980646 5.808189 20 H 4.264877 4.270588 3.446186 2.939714 3.440899 21 H 5.865085 6.443688 5.985990 5.003893 7.495716 22 H 4.798301 4.445374 5.589090 4.974235 5.848943 23 H 5.585324 5.608575 6.580941 5.745164 7.515294 24 H 6.043882 6.230486 4.077616 5.244071 2.445126 25 H 4.990127 4.868931 4.309152 5.466146 2.838905 26 C 5.581159 6.230422 3.943985 5.489802 3.777028 27 C 5.149892 5.476584 4.339093 5.852602 3.672894 28 H 2.146890 1.082482 6.002114 6.597162 6.466266 29 H 3.853019 3.378113 4.184992 4.970167 3.120518 30 H 2.140774 3.382941 2.482680 3.559675 4.034176 31 H 5.820595 6.566827 4.619633 6.190669 4.785616 32 H 6.585412 7.190260 4.454978 5.881630 3.979382 33 H 4.368490 4.679709 4.456289 5.989446 4.133585 34 H 4.259787 5.278626 2.521925 4.057748 3.609721 35 H 5.651099 6.539163 2.524793 3.833610 3.068072 36 H 3.382766 2.146004 5.779190 6.393515 5.359325 37 H 1.082390 2.146584 4.724028 5.418796 5.956471 38 H 6.062158 6.261503 5.392837 6.880329 4.513142 39 O 6.021450 6.503133 2.591897 1.649275 2.546479 40 H 6.668537 7.083988 3.476144 2.254362 3.412024 41 O 5.970306 6.921512 2.668907 1.641682 4.304124 42 H 6.387919 7.409254 2.808139 2.244000 4.414387 11 12 13 14 15 11 C 0.000000 12 C 2.627533 0.000000 13 C 5.375424 5.990610 0.000000 14 C 6.299048 7.219880 1.396465 0.000000 15 C 5.858239 5.869203 1.398298 2.396502 0.000000 16 C 7.450673 8.161768 2.424618 1.389130 2.770574 17 C 7.078298 6.989411 2.427027 2.774662 1.387445 18 C 7.793348 8.061485 2.802677 2.404996 2.402406 19 H 6.313801 7.593967 2.145521 1.083505 3.380209 20 H 5.507908 5.110540 2.153599 3.384811 1.085667 21 H 8.244439 9.130628 3.403010 2.146405 3.853600 22 H 7.635297 7.189984 3.405469 3.857559 2.145673 23 H 8.789711 8.969495 3.885658 3.387159 3.384527 24 H 2.982548 1.096912 6.449060 7.722206 6.384520 25 H 3.627767 1.088480 6.199084 7.468273 5.828008 26 C 1.526250 2.419192 6.775550 7.748993 7.096785 27 C 2.471036 1.518617 6.869699 7.956509 6.885300 28 H 6.704089 6.221607 5.717849 6.163337 5.037972 29 H 4.571866 2.790432 5.075065 6.303264 4.345925 30 H 3.143065 4.323245 3.760035 4.302273 4.172653 31 H 2.172801 3.391814 7.414008 8.261695 7.807914 32 H 2.156395 2.757101 7.341041 8.364967 7.689302 33 H 2.825144 2.153421 6.760983 7.758366 6.719964 34 H 1.091108 3.402931 5.181833 5.919145 5.761803 35 H 1.088467 3.348124 5.423710 6.299753 6.086067 36 H 6.367807 4.976643 5.818117 6.722528 4.830763 37 H 5.426052 5.959955 4.779976 4.968120 4.738642 38 H 3.429827 2.193987 7.916353 9.029665 7.869342 39 O 4.607328 4.938077 2.861240 4.021109 3.311587 40 H 5.563748 5.813110 3.021631 4.043662 3.405036 41 O 4.713045 6.249195 2.772579 3.054351 4.071626 42 H 4.399397 6.202454 3.653930 3.960008 4.912693 16 17 18 19 20 16 C 0.000000 17 C 2.403538 0.000000 18 C 1.387846 1.389141 0.000000 19 H 2.143884 3.858155 3.384964 0.000000 20 H 3.856176 2.137489 3.381042 4.283353 0.000000 21 H 1.083031 3.385529 2.145220 2.467861 4.939201 22 H 3.385879 1.082902 2.147352 4.941054 2.458298 23 H 2.146195 2.146640 1.082982 4.279430 4.273858 24 H 8.743614 7.582648 8.683042 8.045627 5.573643 25 H 8.271438 6.820109 7.987192 7.978290 4.971222 26 C 8.842988 8.272910 9.077879 7.813072 6.617591 27 C 8.903675 7.955147 8.903663 8.221376 6.262532 28 H 6.019062 4.853696 5.386457 6.917057 5.028805 29 H 6.840125 5.085625 6.313431 7.027577 3.486218 30 H 5.105888 4.993877 5.412098 4.497873 4.275982 31 H 9.331391 8.927803 9.633906 8.250252 7.421863 32 H 9.526385 8.934630 9.782322 8.390734 7.147324 33 H 8.593368 7.662798 8.550895 8.064867 6.180772 34 H 7.017952 6.882577 7.445049 5.871375 5.588346 35 H 7.559411 7.379654 8.033934 6.178299 5.788192 36 H 6.796333 4.924329 5.976595 7.589668 4.304734 37 H 5.124060 4.897892 5.090285 5.401616 5.018195 38 H 9.962233 8.917867 9.912324 9.306302 7.183939 39 O 5.169412 4.638275 5.422717 4.276642 3.008176 40 H 5.085144 4.594097 5.314768 4.323340 3.201435 41 O 4.432904 5.188698 5.334606 2.580672 4.434925 42 H 5.338215 6.080354 6.257250 3.402559 5.171631 21 22 23 24 25 21 H 0.000000 22 H 4.281263 0.000000 23 H 2.472289 2.474067 0.000000 24 H 9.724933 7.796272 9.626806 0.000000 25 H 9.277289 6.857294 8.821418 1.756912 0.000000 26 C 9.656976 8.708179 10.036652 2.682677 3.412786 27 C 9.793803 8.209172 9.792666 2.148429 2.194627 28 H 6.684463 4.698988 5.640680 7.258590 5.823190 29 H 7.866544 4.958727 7.037586 3.544952 2.069629 30 H 5.800115 5.620857 6.274244 5.171328 4.744574 31 H 10.072946 9.396069 10.566985 3.733099 4.296732 32 H 10.357940 9.369342 10.773487 2.567095 3.774087 33 H 9.447402 7.890546 9.377336 3.056827 2.517494 34 H 7.726890 7.504279 8.407841 3.956340 4.280001 35 H 8.316783 8.022039 9.073805 3.397837 4.385447 36 H 7.702527 4.496747 6.376864 5.877720 4.240345 37 H 5.651985 5.279422 5.596306 6.972123 6.004108 38 H 10.863812 9.102288 10.781041 2.505460 2.610603 39 O 6.085681 5.268296 6.466067 4.901653 5.314499 40 H 5.965213 5.207979 6.311530 5.740165 6.109560 41 O 5.000506 6.160410 6.378886 6.420045 6.874968 42 H 5.861094 7.031047 7.302742 6.289411 6.950224 26 27 28 29 30 26 C 0.000000 27 C 1.532433 0.000000 28 H 7.225489 6.434521 0.000000 29 H 4.890452 3.826932 4.270016 0.000000 30 H 4.233461 4.372151 4.276791 4.283113 0.000000 31 H 1.090205 2.189813 7.493482 5.686890 4.469319 32 H 1.092537 2.148070 8.205991 5.474803 5.173864 33 H 2.166319 1.095232 5.574135 3.655189 3.880656 34 H 2.191981 3.053763 6.260619 4.891123 2.401791 35 H 2.207012 3.369371 7.586553 5.333534 3.770968 36 H 6.696021 5.577463 2.475009 2.448646 4.934545 37 H 6.208492 5.935317 2.475867 4.935393 2.460108 38 H 2.181149 1.091018 7.157620 4.458188 5.427781 39 O 5.864279 6.091828 7.457333 4.956005 4.866556 40 H 6.819381 7.018584 7.978688 5.595139 5.641925 41 O 6.221072 6.904190 7.795495 6.553464 4.333781 42 H 5.863985 6.731591 8.325176 6.906592 4.539487 31 32 33 34 35 31 H 0.000000 32 H 1.757852 0.000000 33 H 2.463732 3.049017 0.000000 34 H 2.386512 3.021792 3.032779 0.000000 35 H 2.788349 2.377433 3.871988 1.741255 0.000000 36 H 7.243413 7.482484 4.976063 6.333979 7.243157 37 H 6.299622 7.245247 5.105479 4.676443 6.184764 38 H 2.614891 2.428755 1.760860 4.043834 4.218816 39 O 6.748778 6.017307 6.447872 4.984088 4.304467 40 H 7.706983 6.943981 7.366893 5.913876 5.226992 41 O 6.764191 6.538199 7.065590 4.581611 4.226639 42 H 6.350374 6.089419 6.975696 4.307488 3.742096 36 37 38 39 40 36 H 0.000000 37 H 4.280290 0.000000 38 H 6.145674 6.846322 0.000000 39 O 6.716412 6.695666 6.995861 0.000000 40 H 7.222961 7.310506 7.905104 0.959795 0.000000 41 O 7.901113 6.235191 7.930155 2.727382 3.043935 42 H 8.408428 6.645148 7.719722 3.145556 3.570966 41 42 41 O 0.000000 42 H 0.959637 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3892748 0.2201015 0.1644525 Leave Link 202 at Tue Mar 6 17:45:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.6867820204 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033173216 Hartrees. Nuclear repulsion after empirical dispersion term = 2066.6834646988 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3443 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.38D-09 GePol: Maximum weight of points = 0.20494 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.58% GePol: Cavity surface area = 388.376 Ang**2 GePol: Cavity volume = 491.309 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151407803 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2066.6683239185 Hartrees. Leave Link 301 at Tue Mar 6 17:45:05 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45101 LenP2D= 97690. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.65D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 877 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 17:45:08 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 17:45:08 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000007 0.000044 Rot= 1.000000 -0.000019 0.000021 0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46680451298 Leave Link 401 at Tue Mar 6 17:45:16 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35562747. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 6.99D-15 for 2092 1575. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 5.30D-13 for 1355 1306. E= -1479.00849783376 DIIS: error= 1.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00849783376 IErMin= 1 ErrMin= 1.58D-04 ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=9.98D-06 MaxDP=6.30D-04 OVMax= 9.37D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.94D-06 CP: 1.00D+00 E= -1479.00852197182 Delta-E= -0.000024138062 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00852197182 IErMin= 2 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.111D+01 Coeff: -0.108D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=7.53D-05 DE=-2.41D-05 OVMax= 2.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.09D+00 E= -1479.00852342714 Delta-E= -0.000001455323 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00852342714 IErMin= 3 ErrMin= 8.77D-06 ErrMax= 8.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.312D+00 0.733D+00 Coeff: -0.454D-01 0.312D+00 0.733D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=6.07D-05 DE=-1.46D-06 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.61D-07 CP: 1.00D+00 1.12D+00 8.10D-01 E= -1479.00852352464 Delta-E= -0.000000097500 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00852352464 IErMin= 4 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.112D+00 0.429D+00 0.681D+00 Coeff: 0.212D-02-0.112D+00 0.429D+00 0.681D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=2.54D-05 DE=-9.75D-08 OVMax= 4.81D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.12D+00 1.01D+00 7.49D-01 E= -1479.00852358408 Delta-E= -0.000000059435 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00852358408 IErMin= 5 ErrMin= 8.89D-07 ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 6.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-02-0.570D-01 0.107D+00 0.227D+00 0.719D+00 Coeff: 0.316D-02-0.570D-01 0.107D+00 0.227D+00 0.719D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=6.60D-06 DE=-5.94D-08 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.80D-01 8.40D-01 E= -1479.00852358547 Delta-E= -0.000000001386 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00852358547 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.138D-01 0.362D-02 0.305D-01 0.311D+00 0.668D+00 Coeff: 0.118D-02-0.138D-01 0.362D-02 0.305D-01 0.311D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.91D-06 DE=-1.39D-09 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.82D-01 8.94D-01 CP: 8.32D-01 E= -1479.00852358581 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00852358581 IErMin= 7 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.342D-02-0.141D-01-0.216D-01 0.121D-01 0.238D+00 Coeff-Com: 0.782D+00 Coeff: -0.265D-04 0.342D-02-0.141D-01-0.216D-01 0.121D-01 0.238D+00 Coeff: 0.782D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.28D-09 MaxDP=6.33D-07 DE=-3.45D-10 OVMax= 1.67D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00852359 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473737246826D+03 PE=-7.612941153183D+03 EE= 2.593527058852D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Tue Mar 6 17:59:51 2018, MaxMem= 3087007744 cpu: 10442.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 17:59:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41272986D+02 Leave Link 801 at Tue Mar 6 17:59:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 17:59:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 17:59:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 17:59:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 17:59:52 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45101 LenP2D= 97690. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 18:00:15 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 18:00:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 18:05:08 2018, MaxMem= 3087007744 cpu: 3516.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10347681D-01-1.76805568D-01 1.72892470D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000014233 -0.000098069 -0.000100880 2 6 -0.000069524 0.000023631 -0.000037158 3 6 -0.000250877 0.000162474 -0.000051856 4 6 0.000012941 -0.000047551 -0.000038687 5 6 -0.000333446 0.000249105 -0.000048194 6 6 -0.000057492 0.000039258 -0.000031173 7 6 -0.000236988 0.000180564 -0.000039223 8 8 -0.000002402 -0.000033333 -0.000117574 9 14 0.000069475 0.000041735 -0.000020458 10 1 0.000003624 -0.000004860 -0.000006171 11 6 0.000016427 -0.000034260 -0.000040301 12 6 0.000025653 -0.000063815 0.000069482 13 6 0.000081223 -0.000033109 0.000026610 14 6 0.000069371 -0.000010453 0.000027361 15 6 0.000131599 -0.000098803 0.000057739 16 6 0.000111816 -0.000054208 0.000053112 17 6 0.000174997 -0.000150604 0.000085880 18 6 0.000165655 -0.000128084 0.000087581 19 1 0.000002515 0.000003739 0.000000789 20 1 0.000012034 -0.000010466 0.000005432 21 1 0.000007805 -0.000003051 0.000004521 22 1 0.000018316 -0.000017233 0.000008907 23 1 0.000016911 -0.000014100 0.000008441 24 1 0.000009127 -0.000002316 0.000008257 25 1 -0.000001111 -0.000008633 0.000012302 26 6 0.000020970 -0.000034186 -0.000010540 27 6 -0.000008809 -0.000079021 0.000057005 28 1 -0.000026294 0.000020091 -0.000005185 29 1 -0.000027736 0.000016271 -0.000005673 30 1 0.000016750 -0.000009561 0.000001229 31 1 0.000000652 -0.000003808 -0.000004240 32 1 0.000004915 0.000000806 0.000000264 33 1 -0.000006061 -0.000008945 0.000003709 34 1 0.000000065 -0.000003331 -0.000004301 35 1 0.000002624 -0.000002397 -0.000004435 36 1 -0.000042916 0.000026149 -0.000007530 37 1 0.000001995 -0.000000029 -0.000001859 38 1 0.000000246 -0.000007628 0.000009340 39 8 0.000078676 0.000060684 0.000063248 40 1 0.000008618 0.000006432 0.000010168 41 8 -0.000012127 0.000121535 -0.000023390 42 1 -0.000003450 0.000009377 -0.000002549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333446 RMS 0.000071964 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 18:05:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt327 Step number 1 out of a maximum of 300 Point Number: 327 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454998 -0.337868 -1.310628 2 6 1.484792 -0.361602 0.519460 3 6 2.242888 0.553974 1.245618 4 6 0.742944 -1.317717 1.211727 5 6 2.263829 0.511303 2.633475 6 6 0.786308 -1.378613 2.596171 7 6 1.546311 -0.463025 3.311004 8 8 -0.330330 -0.552324 -1.300412 9 14 -1.625861 0.394406 -1.308371 10 1 1.204115 0.905822 -1.907848 11 6 1.525252 -1.986805 -2.145124 12 6 3.328400 -0.165445 -1.566131 13 6 -2.237148 0.914418 0.369321 14 6 -3.428369 0.424357 0.908716 15 6 -1.491279 1.817372 1.133252 16 6 -3.862098 0.823602 2.166558 17 6 -1.916548 2.216792 2.392066 18 6 -3.106244 1.719876 2.909185 19 1 -4.023916 -0.272711 0.331306 20 1 -0.561725 2.216124 0.738792 21 1 -4.790799 0.436399 2.567238 22 1 -1.323175 2.914937 2.969281 23 1 -3.443153 2.032223 3.889890 24 1 3.460346 0.241463 -2.576197 25 1 3.821996 0.520021 -0.879625 26 6 2.966803 -2.391930 -2.440491 27 6 3.879912 -1.579492 -1.516085 28 1 1.570690 -0.502743 4.392482 29 1 2.808130 1.322935 0.736162 30 1 0.113499 -2.005528 0.662982 31 1 3.107694 -3.465854 -2.316457 32 1 3.213404 -2.149713 -3.476906 33 1 3.817514 -1.967741 -0.493881 34 1 1.028579 -2.671145 -1.455551 35 1 0.889022 -1.933544 -3.026677 36 1 2.844813 1.240760 3.183153 37 1 0.212719 -2.133952 3.117731 38 1 4.923514 -1.649154 -1.826508 39 8 -1.189787 1.735520 -2.163566 40 1 -1.820824 2.458036 -2.194693 41 8 -2.902676 -0.379829 -1.990592 42 1 -2.711660 -0.957981 -2.732319 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.29255 # OF POINTS ALONG THE PATH = 327 # OF STEPS = 1 Calculating another point on the path. Point Number328 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 18:05:08 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455100 -0.338643 -1.311422 2 6 0 1.483266 -0.361207 0.518612 3 6 0 2.237917 0.557324 1.244604 4 6 0 0.743214 -1.318626 1.210946 5 6 0 2.257155 0.516333 2.632534 6 6 0 0.785059 -1.377869 2.595510 7 6 0 1.541553 -0.459288 3.310248 8 8 0 -0.330345 -0.552838 -1.302203 9 14 0 -1.625259 0.394782 -1.308552 10 1 0 1.204951 0.904798 -1.909416 11 6 0 1.525579 -1.987503 -2.145928 12 6 0 3.328913 -0.166748 -1.564723 13 6 0 -2.235506 0.913726 0.369869 14 6 0 -3.426929 0.424129 0.909243 15 6 0 -1.488633 1.815342 1.134401 16 6 0 -3.859841 0.822477 2.167653 17 6 0 -1.912994 2.213727 2.393848 18 6 0 -3.102897 1.717282 2.910939 19 1 0 -4.023281 -0.271864 0.331366 20 1 0 -0.558991 2.213865 0.739943 21 1 0 -4.788736 0.435682 2.568278 22 1 0 -1.318790 2.910777 2.971538 23 1 0 -3.439138 2.028875 3.892113 24 1 0 3.462573 0.240920 -2.574247 25 1 0 3.821803 0.517789 -0.876763 26 6 0 2.967227 -2.392631 -2.440689 27 6 0 3.879725 -1.581095 -1.514923 28 1 0 1.564635 -0.497693 4.391802 29 1 0 2.801605 1.327281 0.734847 30 1 0 0.116291 -2.008758 0.662199 31 1 0 3.107854 -3.466685 -2.317472 32 1 0 3.214581 -2.149556 -3.476726 33 1 0 3.816039 -1.969880 -0.492998 34 1 0 1.028622 -2.671899 -1.456608 35 1 0 0.889665 -1.934148 -3.027700 36 1 0 2.835346 1.248065 3.182144 37 1 0 0.212963 -2.134230 3.117232 38 1 0 4.923635 -1.651031 -1.824248 39 8 0 -1.188592 1.736442 -2.162610 40 1 0 -1.818846 2.459703 -2.192240 41 8 0 -2.902869 -0.377972 -1.990948 42 1 0 -2.712461 -0.955799 -2.733084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830390 0.000000 3 C 2.819366 1.392933 0.000000 4 C 2.798123 1.394150 2.398846 0.000000 5 C 4.114494 2.416123 1.388668 2.771282 0.000000 6 C 4.097935 2.415492 2.771411 1.386463 2.399258 7 C 4.624053 2.793967 2.405268 2.404762 1.386802 8 O 1.798271 2.577066 3.783471 2.838112 4.829123 9 Si 3.166470 3.684152 4.633482 3.859184 5.533540 10 H 1.402254 2.752371 3.337004 3.859206 4.678391 11 C 1.849353 3.121923 4.298753 3.511139 5.444088 12 C 1.898653 2.790074 3.099495 3.964468 4.385457 13 C 4.244496 3.934062 4.572056 3.816226 5.045946 14 C 5.417323 4.987922 5.676327 4.529715 5.940290 15 C 4.391727 3.734802 3.934708 3.848214 4.238248 16 C 6.457613 5.715700 6.172923 5.166016 6.142269 17 C 5.620292 4.656327 4.614596 4.575174 4.508686 18 C 6.544501 5.574606 5.713709 5.186452 5.499994 19 H 5.719779 5.510453 6.381548 4.958714 6.735020 20 H 3.844472 3.294055 3.289606 3.794216 3.793968 21 H 7.391695 6.646366 7.151277 5.960069 7.046646 22 H 6.049541 4.957242 4.601218 5.023883 4.316905 23 H 7.525655 6.428301 6.434572 5.990533 6.026779 24 H 2.441427 3.721020 4.022874 4.914752 5.351584 25 H 2.554151 2.861549 2.647726 4.148333 3.842303 26 C 2.789379 3.884106 4.776558 4.408419 5.890998 27 C 2.732014 3.371410 3.857896 4.163767 4.922737 28 H 5.706493 3.876449 3.386920 3.386224 2.145427 29 H 2.962363 2.153083 1.081863 3.385922 2.134309 30 H 2.911508 2.145614 3.380129 1.081867 3.852480 31 H 3.678094 4.508508 5.444063 4.759770 6.410201 32 H 3.326217 4.707268 5.529198 5.363989 6.733995 33 H 2.984089 3.008822 3.449129 3.573487 4.287228 34 H 2.376352 3.073677 4.380277 3.004771 5.328715 35 H 2.410594 3.924644 5.126187 4.285608 6.317684 36 H 4.961336 3.392975 2.141986 3.853640 1.082500 37 H 4.937612 3.392655 3.853783 2.140164 3.382180 38 H 3.743806 4.357611 4.637646 5.176757 5.627653 39 O 3.466930 4.327575 4.973971 4.944309 6.029530 40 H 4.396056 5.119589 5.646969 5.693997 6.608245 41 O 4.410805 5.053350 6.145832 4.942760 6.985858 42 H 4.446411 5.341459 6.528230 5.256302 7.460168 6 7 8 9 10 6 C 0.000000 7 C 1.388137 0.000000 8 O 4.137266 4.978700 0.000000 9 Si 4.918702 5.664932 1.604626 0.000000 10 H 5.067666 5.405453 2.202395 2.937897 0.000000 11 C 4.837485 5.666177 2.492908 4.037853 2.919614 12 C 5.024495 5.200537 3.688923 4.992470 2.403797 13 C 4.396442 4.979676 2.928527 1.859786 4.126980 14 C 4.881756 5.588476 3.928586 2.857533 5.443362 15 C 4.183433 4.369242 3.589839 2.829254 4.165249 16 C 5.157487 5.667759 5.136996 4.154550 6.502413 17 C 4.496634 4.463035 4.880517 4.135109 5.472929 18 C 4.979523 5.144688 5.530918 4.662245 6.515635 19 H 5.428602 6.314764 4.047871 2.980647 5.808618 20 H 4.260299 4.261983 3.446343 2.939783 3.441548 21 H 5.861476 6.436152 5.986238 5.003906 7.496272 22 H 4.791666 4.433241 5.589142 4.974266 5.849524 23 H 5.579509 5.597928 6.581090 5.745201 7.515906 24 H 6.042843 6.229599 4.078527 5.245159 2.445321 25 H 4.987186 4.866753 4.309011 5.465534 2.839730 26 C 5.581658 6.232467 3.943979 5.490203 3.776361 27 C 5.149167 5.477936 4.339038 5.852480 3.672833 28 H 2.146885 1.082482 6.001307 6.592873 6.465423 29 H 3.853097 3.378202 4.182526 4.964086 3.117679 30 H 2.140786 3.382956 2.485571 3.562845 4.035739 31 H 5.822020 6.570310 4.619793 6.191220 4.785124 32 H 6.585601 7.191596 4.454724 5.882065 3.977958 33 H 4.367631 4.681865 4.455931 5.988696 4.133739 34 H 4.260692 5.280310 2.522113 4.058268 3.609556 35 H 5.651626 6.539859 2.524635 3.834609 3.067504 36 H 3.382801 2.146011 5.777042 6.386817 5.357238 37 H 1.082391 2.146588 4.725186 5.418720 5.957090 38 H 6.061080 6.262730 5.392853 6.880356 4.513106 39 O 6.019463 6.498238 2.591851 1.649286 2.546524 40 H 6.665570 7.077440 3.476090 2.254391 3.411901 41 O 5.969607 6.918250 2.668863 1.641676 4.304222 42 H 6.387856 7.407093 2.807895 2.243963 4.414337 11 12 13 14 15 11 C 0.000000 12 C 2.627729 0.000000 13 C 5.375140 5.989393 0.000000 14 C 6.298998 7.218798 1.396467 0.000000 15 C 5.857274 5.867086 1.398299 2.396490 0.000000 16 C 7.450215 8.160109 2.424627 1.389132 2.770563 17 C 7.076983 6.986740 2.427037 2.774656 1.387444 18 C 7.792312 8.059113 2.802696 2.405001 2.402406 19 H 6.314289 7.593481 2.145517 1.083505 3.380197 20 H 5.506830 5.108288 2.153605 3.384802 1.085656 21 H 8.244158 9.129121 3.403015 2.146404 3.853589 22 H 7.633613 7.186792 3.405475 3.857555 2.145670 23 H 8.788495 8.966846 3.885677 3.387163 3.384530 24 H 2.983500 1.096903 6.448922 7.722274 6.383362 25 H 3.627660 1.088495 6.196923 7.466104 5.824874 26 C 1.526225 2.419232 6.774929 7.748640 7.095279 27 C 2.470898 1.518634 6.868233 7.955168 6.882875 28 H 6.705444 6.221125 5.710440 6.155785 5.028244 29 H 4.573281 2.792526 5.067220 6.296089 4.336356 30 H 3.141994 4.321241 3.762621 4.305157 4.174026 31 H 2.172786 3.391914 7.413589 8.261568 7.806595 32 H 2.156389 2.756874 7.340534 8.364822 7.687856 33 H 2.824659 2.153409 6.758766 7.756168 6.716835 34 H 1.091113 3.402765 5.181434 5.919001 5.760662 35 H 1.088464 3.348721 5.424072 6.300315 6.085890 36 H 6.369673 4.977755 5.808116 6.712752 4.817867 37 H 5.426356 5.958258 4.778393 4.966813 4.735628 38 H 3.429793 2.193989 7.914886 9.028299 7.866798 39 O 4.608119 4.938365 2.861178 4.021020 3.311575 40 H 5.564617 5.813041 3.021266 4.043351 3.404523 41 O 4.714420 6.249911 2.772601 3.054360 4.071670 42 H 4.401153 6.203698 3.653892 3.959951 4.912679 16 17 18 19 20 16 C 0.000000 17 C 2.403530 0.000000 18 C 1.387845 1.389140 0.000000 19 H 2.143886 3.858149 3.384968 0.000000 20 H 3.856154 2.137457 3.381016 4.283350 0.000000 21 H 1.083032 3.385523 2.145220 2.467857 4.939178 22 H 3.385877 1.082904 2.147356 4.941051 2.458251 23 H 2.146194 2.146644 1.082982 4.279433 4.273831 24 H 8.743087 7.580941 8.681723 8.046337 5.572194 25 H 8.268552 6.816231 7.983542 7.976746 4.968076 26 C 8.842092 8.270903 9.076217 7.813395 6.615923 27 C 8.901651 7.952028 8.900817 8.220728 6.260059 28 H 6.009545 4.841231 5.374469 6.911074 5.019802 29 H 6.832467 5.075973 6.304809 7.021333 3.475581 30 H 5.108023 4.994595 5.413259 4.501367 4.276984 31 H 9.330703 8.925947 9.632404 8.250836 7.420390 32 H 9.525725 8.932743 9.780860 8.391301 7.145599 33 H 8.590428 7.658868 8.547141 8.063359 6.177763 34 H 7.017335 6.881022 7.443778 5.871860 5.587132 35 H 7.559661 7.379224 8.033736 6.179283 5.787897 36 H 6.784971 4.909240 5.962922 7.581416 4.291694 37 H 5.121674 4.893639 5.086416 5.401409 5.015311 38 H 9.960068 8.914492 9.909225 9.305701 7.181343 39 O 5.169340 4.638305 5.422715 4.276525 3.008179 40 H 5.084765 4.593645 5.314359 4.323144 3.200838 41 O 4.432926 5.188757 5.334660 2.580643 4.434991 42 H 5.338161 6.080335 6.257220 3.402479 5.171665 21 22 23 24 25 21 H 0.000000 22 H 4.281266 0.000000 23 H 2.472291 2.474082 0.000000 24 H 9.724588 7.793928 9.625186 0.000000 25 H 9.274505 6.852847 8.817416 1.757030 0.000000 26 C 9.656297 8.705647 10.034720 2.683057 3.412728 27 C 9.791943 8.205474 9.789467 2.148469 2.194520 28 H 6.675460 4.684972 5.627697 7.257655 5.820979 29 H 7.859370 4.948525 7.029041 3.545020 2.072045 30 H 5.802389 5.620884 6.275022 5.170420 4.741589 31 H 10.072495 9.393659 10.565189 3.733376 4.296673 32 H 10.357539 9.366885 10.771771 2.567166 3.774024 33 H 9.444591 7.886082 9.373197 3.056824 2.517103 34 H 7.726475 7.502340 8.406365 3.956988 4.279275 35 H 8.317169 8.021311 9.073472 3.399470 4.385882 36 H 7.691776 4.479488 6.362614 5.877396 4.240416 37 H 5.650026 5.274429 5.591934 6.970957 6.000744 38 H 10.861805 9.098216 10.777497 2.505330 2.610659 39 O 6.085583 5.268348 6.466076 4.902996 5.314374 40 H 5.964850 5.207506 6.311125 5.741282 6.108882 41 O 5.000507 6.160474 6.378942 6.422003 6.874956 42 H 5.861022 7.031034 7.302710 6.291933 6.950828 26 27 28 29 30 26 C 0.000000 27 C 1.532411 0.000000 28 H 7.227793 6.436055 0.000000 29 H 4.893792 3.831770 4.270122 0.000000 30 H 4.231207 4.368775 4.276793 4.283146 0.000000 31 H 1.090207 2.189822 7.497386 5.691445 4.466927 32 H 1.092539 2.148077 8.207601 5.476887 5.172034 33 H 2.166265 1.095236 5.576507 3.661686 3.876097 34 H 2.191939 3.053202 6.262459 4.892789 2.400302 35 H 2.207046 3.369510 7.587358 5.333778 3.770813 36 H 6.699873 5.581873 2.475005 2.448811 4.934600 37 H 6.208319 5.933630 2.475844 4.935472 2.460137 38 H 2.181170 1.091019 7.159074 4.463442 5.424108 39 O 5.864929 6.092075 7.451975 4.948165 4.869167 40 H 6.820071 7.018583 7.971433 5.585587 5.644442 41 O 6.222471 6.904903 7.791818 6.548196 4.337508 42 H 5.865905 6.732891 8.322705 6.902458 4.542963 31 32 33 34 35 31 H 0.000000 32 H 1.757866 0.000000 33 H 2.463870 3.049044 0.000000 34 H 2.386625 3.021943 3.031678 0.000000 35 H 2.788092 2.377659 3.871648 1.741240 0.000000 36 H 7.249062 7.485198 4.982328 6.336275 7.243915 37 H 6.300145 7.245014 5.103227 4.677007 6.185317 38 H 2.614753 2.429008 1.760869 4.043323 4.219167 39 O 6.749515 6.017957 6.447539 4.984771 4.305898 40 H 7.707797 6.944823 7.366177 5.914606 5.228762 41 O 6.765763 6.539820 7.065533 4.583038 4.228457 42 H 6.352429 6.091625 6.976221 4.309303 3.744233 36 37 38 39 40 36 H 0.000000 37 H 4.280307 0.000000 38 H 6.150582 6.844131 0.000000 39 O 6.707978 6.695012 6.996340 0.000000 40 H 7.212043 7.309101 7.905353 0.959794 0.000000 41 O 7.895060 6.235892 7.931118 2.727446 3.044343 42 H 8.403874 6.646277 7.721353 3.145756 3.571654 41 42 41 O 0.000000 42 H 0.959638 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3894702 0.2202253 0.1645529 Leave Link 202 at Tue Mar 6 18:05:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2066.9886583833 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033178932 Hartrees. Nuclear repulsion after empirical dispersion term = 2066.9853404901 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3441 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20489 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 388.206 Ang**2 GePol: Cavity volume = 491.287 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151361522 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2066.9702043380 Hartrees. Leave Link 301 at Tue Mar 6 18:05:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45108 LenP2D= 97708. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.64D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 877 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 18:05:13 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 18:05:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000003 -0.000009 0.000044 Rot= 1.000000 -0.000019 0.000020 0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46680418099 Leave Link 401 at Tue Mar 6 18:05:21 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35521443. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 1968 1762. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3243. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-13 for 1365 1306. E= -1479.00852549249 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00852549249 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=9.88D-06 MaxDP=6.30D-04 OVMax= 9.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.84D-06 CP: 1.00D+00 E= -1479.00854913478 Delta-E= -0.000023642287 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00854913478 IErMin= 2 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=7.39D-05 DE=-2.36D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.09D+00 E= -1479.00855055655 Delta-E= -0.000001421767 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00855055655 IErMin= 3 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.316D+00 0.730D+00 Coeff: -0.457D-01 0.316D+00 0.730D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.89D-07 MaxDP=6.10D-05 DE=-1.42D-06 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.54D-07 CP: 1.00D+00 1.12D+00 8.07D-01 E= -1479.00855065372 Delta-E= -0.000000097175 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00855065372 IErMin= 4 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.112D+00 0.426D+00 0.684D+00 Coeff: 0.208D-02-0.112D+00 0.426D+00 0.684D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=2.50D-05 DE=-9.72D-08 OVMax= 4.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.52D-01 E= -1479.00855071193 Delta-E= -0.000000058207 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00855071193 IErMin= 5 ErrMin= 8.61D-07 ErrMax= 8.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-02-0.571D-01 0.107D+00 0.229D+00 0.719D+00 Coeff: 0.315D-02-0.571D-01 0.107D+00 0.229D+00 0.719D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.78D-08 MaxDP=6.65D-06 DE=-5.82D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 1.12D+00 1.03D+00 7.83D-01 8.40D-01 E= -1479.00855071321 Delta-E= -0.000000001283 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00855071321 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.139D-01 0.369D-02 0.307D-01 0.311D+00 0.668D+00 Coeff: 0.118D-02-0.139D-01 0.369D-02 0.307D-01 0.311D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.88D-06 DE=-1.28D-09 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.12D+00 1.03D+00 7.85D-01 8.95D-01 CP: 8.30D-01 E= -1479.00855071357 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00855071357 IErMin= 7 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-04 0.342D-02-0.141D-01-0.218D-01 0.120D-01 0.238D+00 Coeff-Com: 0.783D+00 Coeff: -0.257D-04 0.342D-02-0.141D-01-0.218D-01 0.120D-01 0.238D+00 Coeff: 0.783D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.21D-09 MaxDP=6.23D-07 DE=-3.60D-10 OVMax= 1.65D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00855071 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473737200882D+03 PE=-7.613545139587D+03 EE= 2.593829183654D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Tue Mar 6 18:19:57 2018, MaxMem= 3087007744 cpu: 10447.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 18:19:57 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41176023D+02 Leave Link 801 at Tue Mar 6 18:19:57 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 18:19:57 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 18:19:58 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 18:19:58 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 18:19:58 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45108 LenP2D= 97708. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 18:20:20 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 18:20:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 18:25:15 2018, MaxMem= 3087007744 cpu: 3527.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10480596D-01-1.76968460D-01 1.73315472D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013338 -0.000097383 -0.000101581 2 6 -0.000071247 0.000025072 -0.000037366 3 6 -0.000251681 0.000163698 -0.000054001 4 6 0.000011645 -0.000043810 -0.000038384 5 6 -0.000331887 0.000249110 -0.000048733 6 6 -0.000057692 0.000041255 -0.000029882 7 6 -0.000233257 0.000182147 -0.000039788 8 8 -0.000002452 -0.000032376 -0.000119628 9 14 0.000069996 0.000042604 -0.000021352 10 1 0.000003691 -0.000004904 -0.000006215 11 6 0.000016398 -0.000034680 -0.000039189 12 6 0.000025293 -0.000063777 0.000069573 13 6 0.000082377 -0.000034678 0.000027170 14 6 0.000071265 -0.000013099 0.000027226 15 6 0.000131990 -0.000100050 0.000058815 16 6 0.000112641 -0.000058191 0.000053354 17 6 0.000171857 -0.000149555 0.000086240 18 6 0.000164913 -0.000130491 0.000087590 19 1 0.000002835 0.000003608 0.000000778 20 1 0.000012144 -0.000011245 0.000005779 21 1 0.000008047 -0.000003458 0.000004484 22 1 0.000018108 -0.000017372 0.000009006 23 1 0.000016764 -0.000014247 0.000008540 24 1 0.000009053 -0.000002402 0.000008281 25 1 -0.000001214 -0.000008459 0.000012230 26 6 0.000020952 -0.000034800 -0.000008975 27 6 -0.000008951 -0.000078868 0.000057872 28 1 -0.000025844 0.000020275 -0.000004790 29 1 -0.000027928 0.000015710 -0.000005684 30 1 0.000016142 -0.000009833 0.000000886 31 1 0.000000658 -0.000003857 -0.000004040 32 1 0.000004922 0.000000684 0.000000369 33 1 -0.000006023 -0.000008907 0.000003788 34 1 0.000000069 -0.000003324 -0.000004141 35 1 0.000002621 -0.000002518 -0.000004358 36 1 -0.000043128 0.000025323 -0.000007977 37 1 0.000002210 0.000000484 -0.000001917 38 1 0.000000206 -0.000007618 0.000009400 39 8 0.000077450 0.000062215 0.000062848 40 1 0.000009022 0.000005751 0.000010063 41 8 -0.000011835 0.000122363 -0.000023818 42 1 -0.000003468 0.000009604 -0.000002473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331887 RMS 0.000071992 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 18:25:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt328 Step number 1 out of a maximum of 300 Point Number: 328 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455100 -0.338643 -1.311422 2 6 1.483266 -0.361207 0.518612 3 6 2.237917 0.557324 1.244604 4 6 0.743214 -1.318626 1.210946 5 6 2.257155 0.516333 2.632534 6 6 0.785059 -1.377869 2.595510 7 6 1.541553 -0.459288 3.310248 8 8 -0.330345 -0.552838 -1.302203 9 14 -1.625259 0.394782 -1.308552 10 1 1.204951 0.904798 -1.909416 11 6 1.525579 -1.987503 -2.145928 12 6 3.328913 -0.166748 -1.564723 13 6 -2.235506 0.913726 0.369869 14 6 -3.426929 0.424129 0.909243 15 6 -1.488633 1.815342 1.134401 16 6 -3.859841 0.822477 2.167653 17 6 -1.912994 2.213727 2.393848 18 6 -3.102897 1.717282 2.910939 19 1 -4.023281 -0.271864 0.331366 20 1 -0.558991 2.213865 0.739943 21 1 -4.788736 0.435682 2.568278 22 1 -1.318790 2.910777 2.971538 23 1 -3.439138 2.028875 3.892113 24 1 3.462573 0.240920 -2.574247 25 1 3.821803 0.517789 -0.876763 26 6 2.967227 -2.392631 -2.440689 27 6 3.879725 -1.581095 -1.514923 28 1 1.564635 -0.497693 4.391802 29 1 2.801605 1.327281 0.734847 30 1 0.116291 -2.008758 0.662199 31 1 3.107854 -3.466685 -2.317472 32 1 3.214581 -2.149556 -3.476726 33 1 3.816039 -1.969880 -0.492998 34 1 1.028622 -2.671899 -1.456608 35 1 0.889665 -1.934148 -3.027700 36 1 2.835346 1.248065 3.182144 37 1 0.212963 -2.134230 3.117232 38 1 4.923635 -1.651031 -1.824248 39 8 -1.188592 1.736442 -2.162610 40 1 -1.818846 2.459703 -2.192240 41 8 -2.902869 -0.377972 -1.990948 42 1 -2.712461 -0.955799 -2.733084 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.40406 # OF POINTS ALONG THE PATH = 328 # OF STEPS = 1 Calculating another point on the path. Point Number329 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 18:25:15 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455194 -0.339413 -1.312224 2 6 0 1.481710 -0.360779 0.517756 3 6 0 2.232927 0.560698 1.243555 4 6 0 0.743457 -1.319483 1.210184 5 6 0 2.250507 0.521370 2.631552 6 6 0 0.783826 -1.377085 2.594866 7 6 0 1.536856 -0.455545 3.309481 8 8 0 -0.330359 -0.553342 -1.304026 9 14 0 -1.624651 0.395167 -1.308739 10 1 0 1.205793 0.903773 -1.911007 11 6 0 1.525907 -1.988212 -2.146710 12 6 0 3.329417 -0.168051 -1.563311 13 6 0 -2.233837 0.913007 0.370432 14 6 0 -3.425460 0.423850 0.909771 15 6 0 -1.485979 1.813286 1.135580 16 6 0 -3.857571 0.821277 2.168748 17 6 0 -1.909489 2.210666 2.395632 18 6 0 -3.099583 1.714651 2.912690 19 1 0 -4.022597 -0.271074 0.331417 20 1 0 -0.556216 2.211543 0.741168 21 1 0 -4.786647 0.434854 2.569315 22 1 0 -1.314482 2.906638 2.973799 23 1 0 -3.435179 2.025489 3.894323 24 1 0 3.464790 0.240359 -2.572297 25 1 0 3.821595 0.515574 -0.873911 26 6 0 2.967653 -2.393344 -2.440854 27 6 0 3.879535 -1.582695 -1.513740 28 1 0 1.558686 -0.492653 4.391106 29 1 0 2.795062 1.331632 0.733483 30 1 0 0.119044 -2.011932 0.661462 31 1 0 3.108019 -3.467525 -2.318437 32 1 0 3.215763 -2.149426 -3.476515 33 1 0 3.814564 -1.972005 -0.492090 34 1 0 1.028667 -2.672652 -1.457630 35 1 0 0.890310 -1.934781 -3.028703 36 1 0 2.825936 1.255349 3.181068 37 1 0 0.213230 -2.134458 3.116765 38 1 0 4.923752 -1.652905 -1.821966 39 8 0 -1.187406 1.737378 -2.161654 40 1 0 -1.816896 2.461361 -2.189817 41 8 0 -2.903062 -0.376098 -1.991307 42 1 0 -2.713265 -0.953585 -2.733864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830296 0.000000 3 C 2.819055 1.392922 0.000000 4 C 2.798151 1.394126 2.398899 0.000000 5 C 4.114224 2.416065 1.388666 2.771323 0.000000 6 C 4.097907 2.415430 2.771450 1.386467 2.399298 7 C 4.623885 2.793878 2.405269 2.404770 1.386813 8 O 1.798341 2.576735 3.781757 2.839244 4.827490 9 Si 3.166238 3.681985 4.628446 3.859137 5.527990 10 H 1.402232 2.752110 3.335261 3.859852 4.676805 11 C 1.849298 3.122478 4.300083 3.511149 5.445626 12 C 1.898717 2.789625 3.100301 3.962987 4.385913 13 C 4.243681 3.930588 4.564915 3.814902 5.037399 14 C 5.416697 4.984940 5.669875 4.528722 5.932170 15 C 4.390485 3.730341 3.925672 3.845802 4.227093 16 C 6.456767 5.712351 6.165878 5.164412 6.132924 17 C 5.618913 4.651771 4.605355 4.572238 4.496104 18 C 6.543322 5.570580 5.705548 5.183961 5.488754 19 H 5.719476 5.508190 6.376160 4.958493 6.728330 20 H 3.843119 3.289361 3.279787 3.791737 3.782583 21 H 7.390968 6.643359 7.144781 5.958773 7.037961 22 H 6.047970 4.952458 4.591436 5.020512 4.302997 23 H 7.524403 6.424272 6.426477 5.987857 6.015313 24 H 2.441802 3.720538 4.022540 4.913851 5.351028 25 H 2.554012 2.860034 2.647558 4.145579 3.841435 26 C 2.789260 3.884935 4.779232 4.407983 5.893994 27 C 2.731994 3.371887 3.861105 4.162215 4.925878 28 H 5.706326 3.876358 3.386920 3.386223 2.145434 29 H 2.961850 2.153064 1.081900 3.385962 2.134416 30 H 2.911709 2.145650 3.380201 1.081884 3.852533 31 H 3.678231 4.510072 5.447950 4.759875 6.414749 32 H 3.325644 4.707484 5.530805 5.363418 6.735975 33 H 2.984059 3.009660 3.453784 3.571446 4.291892 34 H 2.376357 3.074436 4.381917 3.004937 5.330674 35 H 2.410517 3.924870 5.126619 4.285828 6.318331 36 H 4.961036 3.392941 2.141999 3.853682 1.082502 37 H 4.937671 3.392614 3.853824 2.140181 3.382212 38 H 3.743795 4.357929 4.640905 5.174937 5.630945 39 O 3.466688 4.325006 4.967766 4.943877 6.022686 40 H 4.395575 5.116271 5.639294 5.692995 6.599465 41 O 4.410996 5.051915 6.141685 4.943341 6.981085 42 H 4.446832 5.340624 6.525161 5.257216 7.456690 6 7 8 9 10 6 C 0.000000 7 C 1.388152 0.000000 8 O 4.137791 4.978002 0.000000 9 Si 4.917293 5.660989 1.604645 0.000000 10 H 5.067865 5.404706 2.202583 2.938166 0.000000 11 C 4.838047 5.667381 2.492928 4.038404 2.919179 12 C 5.023169 5.200004 3.689124 4.992476 2.404055 13 C 4.393054 4.972834 2.928689 1.859806 4.127481 14 C 4.878627 5.581803 3.928798 2.857537 5.443860 15 C 4.178517 4.360158 3.589996 2.829309 4.165879 16 C 5.153343 5.659628 5.137214 4.154566 6.502989 17 C 4.490613 4.452089 4.880663 4.135158 5.473581 18 C 4.974004 5.134566 5.531102 4.662287 6.516274 19 H 5.426616 6.309549 4.048083 2.980626 5.809026 20 H 4.255603 4.253298 3.446509 2.939879 3.442233 21 H 5.857811 6.428635 5.986469 5.003908 7.496833 22 H 4.785057 4.421208 5.589253 4.974316 5.850177 23 H 5.573698 5.587370 6.581270 5.745243 7.516563 24 H 6.041793 6.228686 4.079415 5.246232 2.445504 25 H 4.984236 4.864553 4.308863 5.464903 2.840543 26 C 5.582146 6.234469 3.943966 5.490605 3.775695 27 C 5.148430 5.479241 4.338981 5.852353 3.672771 28 H 2.146883 1.082481 6.000558 6.588633 6.464608 29 H 3.853175 3.378291 4.180051 4.957974 3.114830 30 H 2.140798 3.382977 2.488492 3.565991 4.037321 31 H 5.823431 6.573739 4.619949 6.191773 4.784633 32 H 6.585779 7.192893 4.454455 5.882501 3.976534 33 H 4.366760 4.683967 4.455584 5.987945 4.133898 34 H 4.261591 5.281966 2.522304 4.058791 3.609397 35 H 5.652158 6.540546 2.524463 3.835619 3.066947 36 H 3.382833 2.146014 5.774914 6.380126 5.355156 37 H 1.082392 2.146596 4.726395 5.418662 5.957728 38 H 6.059989 6.263904 5.392864 6.880377 4.513065 39 O 6.017484 6.493369 2.591805 1.649296 2.546590 40 H 6.662628 7.070946 3.476040 2.254421 3.411812 41 O 5.968927 6.915022 2.668815 1.641671 4.304324 42 H 6.387829 7.404971 2.807645 2.243924 4.414282 11 12 13 14 15 11 C 0.000000 12 C 2.627925 0.000000 13 C 5.374825 5.988142 0.000000 14 C 6.298900 7.217676 1.396469 0.000000 15 C 5.856302 5.864960 1.398301 2.396478 0.000000 16 C 7.449714 8.158422 2.424638 1.389134 2.770553 17 C 7.075690 6.984101 2.427047 2.774646 1.387444 18 C 7.791269 8.056749 2.802717 2.405005 2.402408 19 H 6.314711 7.592939 2.145514 1.083505 3.380187 20 H 5.505726 5.106001 2.153613 3.384794 1.085647 21 H 8.243815 9.127573 3.403022 2.146402 3.853580 22 H 7.631970 7.183654 3.405480 3.857548 2.145664 23 H 8.787278 8.964215 3.885698 3.387167 3.384534 24 H 2.984446 1.096895 6.448756 7.722305 6.382207 25 H 3.627553 1.088510 6.194723 7.463895 5.821723 26 C 1.526200 2.419273 6.774274 7.748236 7.093763 27 C 2.470761 1.518652 6.866728 7.953777 6.880431 28 H 6.706773 6.220606 5.703063 6.148282 5.018544 29 H 4.574672 2.794610 5.059336 6.288882 4.326776 30 H 3.140965 4.319260 3.765105 4.307923 4.175307 31 H 2.172772 3.392014 7.413131 8.261384 7.805257 32 H 2.156382 2.756649 7.340002 8.364633 7.686410 33 H 2.824178 2.153400 6.756508 7.753920 6.713681 34 H 1.091118 3.402594 5.180994 5.918796 5.759499 35 H 1.088462 3.349321 5.424418 6.300840 6.085722 36 H 6.371498 4.978825 5.798118 6.702994 4.804990 37 H 5.426664 5.956550 4.776770 4.965463 4.732557 38 H 3.429758 2.193991 7.913381 9.026884 7.864237 39 O 4.608938 4.938660 2.861130 4.020932 3.311596 40 H 5.565509 5.812991 3.020946 4.043065 3.404082 41 O 4.715806 6.250621 2.772627 3.054352 4.071726 42 H 4.402928 6.204939 3.653857 3.959877 4.912678 16 17 18 19 20 16 C 0.000000 17 C 2.403518 0.000000 18 C 1.387844 1.389137 0.000000 19 H 2.143886 3.858139 3.384970 0.000000 20 H 3.856134 2.137428 3.380994 4.283348 0.000000 21 H 1.083032 3.385514 2.145220 2.467852 4.939158 22 H 3.385873 1.082907 2.147359 4.941044 2.458203 23 H 2.146194 2.146647 1.082982 4.279434 4.273807 24 H 8.742537 7.579268 8.680415 8.046992 5.570736 25 H 8.265641 6.812384 7.979902 7.975147 4.964879 26 C 8.841149 8.268919 9.074548 7.813649 6.614220 27 C 8.899585 7.948936 8.897970 8.220015 6.257535 28 H 6.000094 4.828881 5.362590 6.905134 5.010741 29 H 6.824806 5.066384 6.296228 7.015040 3.464877 30 H 5.110035 4.995260 5.414334 4.504742 4.277858 31 H 9.329957 8.924107 9.630886 8.251346 7.418869 32 H 9.525026 8.930886 9.779398 8.391806 7.143860 33 H 8.587441 7.654964 8.543383 8.061788 6.174684 34 H 7.016657 6.879476 7.442484 5.872268 5.585869 35 H 7.559877 7.378822 8.033539 6.180209 5.787605 36 H 6.773660 4.894261 5.949349 7.573168 4.278595 37 H 5.119231 4.889384 5.082521 5.401166 5.012308 38 H 9.957862 8.911145 9.906125 9.305035 7.178696 39 O 5.169276 4.638347 5.422721 4.276400 3.008257 40 H 5.084420 4.593230 5.313985 4.322955 3.200374 41 O 4.432928 5.188812 5.334701 2.580588 4.435086 42 H 5.338088 6.080318 6.257180 3.402370 5.171725 21 22 23 24 25 21 H 0.000000 22 H 4.281267 0.000000 23 H 2.472293 2.474095 0.000000 24 H 9.724207 7.791640 9.623587 0.000000 25 H 9.271685 6.848455 8.813437 1.757148 0.000000 26 C 9.655551 8.703158 10.032787 2.683433 3.412672 27 C 9.790023 8.201825 9.786275 2.148508 2.194419 28 H 6.666516 4.671084 5.614848 7.256688 5.818735 29 H 7.852184 4.938422 7.020559 3.545080 2.074472 30 H 5.804521 5.620874 6.275720 5.169529 4.738622 31 H 10.071963 9.391285 10.563382 3.733650 4.296618 32 H 10.357081 9.364478 10.770060 2.567236 3.773964 33 H 9.441716 7.881666 9.369064 3.056822 2.516722 34 H 7.725979 7.500425 8.404871 3.957628 4.278547 35 H 8.317501 8.020628 9.073141 3.401101 4.386319 36 H 7.681072 4.462373 6.348496 5.877036 4.240456 37 H 5.647994 5.269439 5.587544 6.969780 5.997372 38 H 10.859739 9.094193 10.773963 2.505199 2.610721 39 O 6.085489 5.268415 6.466093 4.904346 5.314242 40 H 5.964519 5.207074 6.310752 5.742416 6.108214 41 O 5.000481 6.160537 6.378982 6.423947 6.874929 42 H 5.860921 7.031026 7.302665 6.294439 6.951420 26 27 28 29 30 26 C 0.000000 27 C 1.532390 0.000000 28 H 7.230041 6.437526 0.000000 29 H 4.897106 3.836586 4.270227 0.000000 30 H 4.228997 4.365437 4.276800 4.283185 0.000000 31 H 1.090209 2.189831 7.501218 5.695969 4.464585 32 H 1.092542 2.148084 8.209157 5.478945 5.170245 33 H 2.166210 1.095241 5.578805 3.668164 3.871582 34 H 2.191897 3.052639 6.264266 4.894427 2.398857 35 H 2.207079 3.369650 7.588150 5.334002 3.770693 36 H 6.703660 5.586215 2.475000 2.448969 4.934653 37 H 6.208140 5.931932 2.475827 4.935552 2.460162 38 H 2.181191 1.091019 7.160455 4.468680 5.420474 39 O 5.865606 6.092337 7.446658 4.940293 4.871768 40 H 6.820784 7.018604 7.964251 5.576032 5.646947 41 O 6.223879 6.905618 7.788194 6.542892 4.341228 42 H 5.867843 6.734203 8.320289 6.898288 4.546461 31 32 33 34 35 31 H 0.000000 32 H 1.757879 0.000000 33 H 2.464007 3.049071 0.000000 34 H 2.386738 3.022094 3.030577 0.000000 35 H 2.787833 2.377885 3.871311 1.741226 0.000000 36 H 7.254632 7.487849 4.988517 6.338525 7.244642 37 H 6.300658 7.244775 5.100964 4.677572 6.185878 38 H 2.614616 2.429258 1.760878 4.042811 4.219517 39 O 6.750279 6.018637 6.447222 4.985478 4.307369 40 H 7.708633 6.945690 7.365484 5.915354 5.230560 41 O 6.767350 6.541448 7.065484 4.584480 4.230290 42 H 6.354511 6.093844 6.976767 4.311150 3.746389 36 37 38 39 40 36 H 0.000000 37 H 4.280323 0.000000 38 H 6.155415 6.841928 0.000000 39 O 6.699548 6.694371 6.996832 0.000000 40 H 7.201164 7.307721 7.905621 0.959793 0.000000 41 O 7.889011 6.236626 7.932082 2.727504 3.044722 42 H 8.399319 6.647458 7.722994 3.145942 3.572299 41 42 41 O 0.000000 42 H 0.959638 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3896666 0.2203495 0.1646537 Leave Link 202 at Tue Mar 6 18:25:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2067.2927229964 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033184396 Hartrees. Nuclear repulsion after empirical dispersion term = 2067.2894045568 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3442 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.47D-11 GePol: Maximum weight of points = 0.20482 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.72% GePol: Cavity surface area = 388.026 Ang**2 GePol: Cavity volume = 491.262 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151315391 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2067.2742730177 Hartrees. Leave Link 301 at Tue Mar 6 18:25:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45111 LenP2D= 97716. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.63D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 877 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 18:25:19 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 18:25:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000010 0.000045 Rot= 1.000000 -0.000018 0.000019 -0.000001 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46680242031 Leave Link 401 at Tue Mar 6 18:25:28 2018, MaxMem= 3087007744 cpu: 98.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35542092. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1951 1724. Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-13 for 1379 1304. E= -1479.00855296874 DIIS: error= 1.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00855296874 IErMin= 1 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=9.81D-06 MaxDP=6.28D-04 OVMax= 9.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.77D-06 CP: 1.00D+00 E= -1479.00857625437 Delta-E= -0.000023285630 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00857625437 IErMin= 2 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.111D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.30D-05 DE=-2.33D-05 OVMax= 2.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.09D+00 E= -1479.00857765071 Delta-E= -0.000001396338 Rises=F Damp=F DIIS: error= 8.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00857765071 IErMin= 3 ErrMin= 8.54D-06 ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 5.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.320D+00 0.726D+00 Coeff: -0.459D-01 0.320D+00 0.726D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=6.12D-05 DE=-1.40D-06 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 1.12D+00 8.04D-01 E= -1479.00857774786 Delta-E= -0.000000097156 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00857774786 IErMin= 4 ErrMin= 5.81D-06 ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.112D+00 0.423D+00 0.687D+00 Coeff: 0.205D-02-0.112D+00 0.423D+00 0.687D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=2.47D-05 DE=-9.72D-08 OVMax= 4.70D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.54D-01 E= -1479.00857780489 Delta-E= -0.000000057025 Rises=F Damp=F DIIS: error= 8.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00857780489 IErMin= 5 ErrMin= 8.46D-07 ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-02-0.572D-01 0.106D+00 0.230D+00 0.718D+00 Coeff: 0.314D-02-0.572D-01 0.106D+00 0.230D+00 0.718D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=6.70D-06 DE=-5.70D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.86D-01 8.41D-01 E= -1479.00857780638 Delta-E= -0.000000001494 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00857780638 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.140D-01 0.370D-02 0.308D-01 0.311D+00 0.668D+00 Coeff: 0.118D-02-0.140D-01 0.370D-02 0.308D-01 0.311D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.86D-06 DE=-1.49D-09 OVMax= 3.88D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.88D-01 8.96D-01 CP: 8.28D-01 E= -1479.00857780660 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00857780660 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04 0.342D-02-0.140D-01-0.219D-01 0.121D-01 0.237D+00 Coeff-Com: 0.783D+00 Coeff: -0.243D-04 0.342D-02-0.140D-01-0.219D-01 0.121D-01 0.237D+00 Coeff: 0.783D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=6.15D-07 DE=-2.14D-10 OVMax= 1.64D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00857781 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473737147832D+03 PE=-7.614153503988D+03 EE= 2.594133505332D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.50 (included in total energy above) Leave Link 502 at Tue Mar 6 18:40:03 2018, MaxMem= 3087007744 cpu: 10451.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.41017290D+02 Leave Link 801 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 5.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 18:40:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45111 LenP2D= 97716. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 18:40:27 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 18:40:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 18:45:20 2018, MaxMem= 3087007744 cpu: 3518.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10619012D-01-1.77169720D-01 1.73726889D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011910 -0.000096643 -0.000102437 2 6 -0.000073223 0.000026190 -0.000037660 3 6 -0.000253085 0.000164611 -0.000056904 4 6 0.000010889 -0.000041412 -0.000038875 5 6 -0.000329889 0.000247722 -0.000049734 6 6 -0.000055907 0.000042062 -0.000028318 7 6 -0.000228923 0.000181474 -0.000041408 8 8 -0.000002754 -0.000031642 -0.000121858 9 14 0.000070512 0.000043220 -0.000021548 10 1 0.000003754 -0.000005020 -0.000006283 11 6 0.000016528 -0.000035213 -0.000038096 12 6 0.000024754 -0.000063578 0.000069716 13 6 0.000083486 -0.000036316 0.000027863 14 6 0.000072814 -0.000015577 0.000027102 15 6 0.000131455 -0.000100707 0.000059955 16 6 0.000112578 -0.000061631 0.000053222 17 6 0.000168367 -0.000147693 0.000086476 18 6 0.000162784 -0.000131673 0.000087204 19 1 0.000003114 0.000003407 0.000000732 20 1 0.000012262 -0.000011963 0.000006144 21 1 0.000008170 -0.000003853 0.000004415 22 1 0.000017802 -0.000017291 0.000009098 23 1 0.000016466 -0.000014263 0.000008582 24 1 0.000008972 -0.000002527 0.000008413 25 1 -0.000001594 -0.000008283 0.000012210 26 6 0.000021159 -0.000035335 -0.000007351 27 6 -0.000009070 -0.000078621 0.000058974 28 1 -0.000025102 0.000020289 -0.000004328 29 1 -0.000028130 0.000015312 -0.000005782 30 1 0.000016631 -0.000008683 0.000001455 31 1 0.000000694 -0.000003860 -0.000003838 32 1 0.000004941 0.000000554 0.000000567 33 1 -0.000005996 -0.000008805 0.000003763 34 1 0.000000079 -0.000003297 -0.000004005 35 1 0.000002651 -0.000002663 -0.000004282 36 1 -0.000042582 0.000025991 -0.000007474 37 1 0.000002963 0.000001358 -0.000002144 38 1 0.000000080 -0.000007591 0.000009507 39 8 0.000076723 0.000062988 0.000063018 40 1 0.000008942 0.000005692 0.000010042 41 8 -0.000011720 0.000123422 -0.000023755 42 1 -0.000003506 0.000009845 -0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329889 RMS 0.000071832 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 18:45:22 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt329 Step number 1 out of a maximum of 300 Point Number: 329 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455194 -0.339413 -1.312224 2 6 1.481710 -0.360779 0.517756 3 6 2.232927 0.560698 1.243555 4 6 0.743457 -1.319483 1.210184 5 6 2.250507 0.521370 2.631552 6 6 0.783826 -1.377085 2.594866 7 6 1.536856 -0.455545 3.309481 8 8 -0.330359 -0.553342 -1.304026 9 14 -1.624651 0.395167 -1.308739 10 1 1.205793 0.903773 -1.911007 11 6 1.525907 -1.988212 -2.146710 12 6 3.329417 -0.168051 -1.563311 13 6 -2.233837 0.913007 0.370432 14 6 -3.425460 0.423850 0.909771 15 6 -1.485979 1.813286 1.135580 16 6 -3.857571 0.821277 2.168748 17 6 -1.909489 2.210666 2.395632 18 6 -3.099583 1.714651 2.912690 19 1 -4.022597 -0.271074 0.331417 20 1 -0.556216 2.211543 0.741168 21 1 -4.786647 0.434854 2.569315 22 1 -1.314482 2.906638 2.973799 23 1 -3.435179 2.025489 3.894323 24 1 3.464790 0.240359 -2.572297 25 1 3.821595 0.515574 -0.873911 26 6 2.967653 -2.393344 -2.440854 27 6 3.879535 -1.582695 -1.513740 28 1 1.558686 -0.492653 4.391106 29 1 2.795062 1.331632 0.733483 30 1 0.119044 -2.011932 0.661462 31 1 3.108019 -3.467525 -2.318437 32 1 3.215763 -2.149426 -3.476515 33 1 3.814564 -1.972005 -0.492090 34 1 1.028667 -2.672652 -1.457630 35 1 0.890310 -1.934781 -3.028703 36 1 2.825936 1.255349 3.181068 37 1 0.213230 -2.134458 3.116765 38 1 4.923752 -1.652905 -1.821966 39 8 -1.187406 1.737378 -2.161654 40 1 -1.816896 2.461361 -2.189817 41 8 -2.903062 -0.376098 -1.991307 42 1 -2.713265 -0.953585 -2.733864 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.51558 # OF POINTS ALONG THE PATH = 329 # OF STEPS = 1 Calculating another point on the path. Point Number330 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 18:45:23 2018, MaxMem= 3087007744 cpu: 9.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455274 -0.340182 -1.313037 2 6 0 1.480120 -0.360317 0.516887 3 6 0 2.227901 0.564108 1.242466 4 6 0 0.743692 -1.320301 1.209437 5 6 0 2.243882 0.526420 2.630526 6 6 0 0.782644 -1.376286 2.594231 7 6 0 1.532244 -0.451815 3.308694 8 8 0 -0.330373 -0.553844 -1.305889 9 14 0 -1.624038 0.395561 -1.308925 10 1 0 1.206638 0.902742 -1.912631 11 6 0 1.526239 -1.988935 -2.147473 12 6 0 3.329910 -0.169355 -1.561888 13 6 0 -2.232140 0.912259 0.371015 14 6 0 -3.423961 0.423521 0.910302 15 6 0 -1.483325 1.811210 1.136796 16 6 0 -3.855298 0.820012 2.169842 17 6 0 -1.906047 2.207624 2.397417 18 6 0 -3.096317 1.711999 2.914432 19 1 0 -4.021862 -0.270343 0.331465 20 1 0 -0.553401 2.209156 0.742475 21 1 0 -4.784540 0.433924 2.570347 22 1 0 -1.310262 2.902535 2.976064 23 1 0 -3.431296 2.022085 3.896514 24 1 0 3.467000 0.239784 -2.570338 25 1 0 3.821354 0.513376 -0.871055 26 6 0 2.968087 -2.394069 -2.440984 27 6 0 3.879342 -1.584293 -1.512526 28 1 0 1.552874 -0.487645 4.390384 29 1 0 2.788465 1.336016 0.732062 30 1 0 0.121778 -2.015059 0.660769 31 1 0 3.108196 -3.468375 -2.319352 32 1 0 3.216957 -2.149322 -3.476269 33 1 0 3.813084 -1.974118 -0.491150 34 1 0 1.028716 -2.673409 -1.458622 35 1 0 0.890965 -1.935451 -3.029691 36 1 0 2.816554 1.262647 3.179926 37 1 0 0.213570 -2.134671 3.116326 38 1 0 4.923866 -1.654775 -1.819649 39 8 0 -1.186225 1.738330 -2.160688 40 1 0 -1.814958 2.463026 -2.187385 41 8 0 -2.903257 -0.374200 -1.991663 42 1 0 -2.714078 -0.951330 -2.734657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830203 0.000000 3 C 2.818738 1.392911 0.000000 4 C 2.798188 1.394102 2.398950 0.000000 5 C 4.113950 2.416009 1.388663 2.771361 0.000000 6 C 4.097887 2.415372 2.771491 1.386472 2.399338 7 C 4.623720 2.793792 2.405273 2.404779 1.386825 8 O 1.798399 2.576403 3.780039 2.840412 4.825880 9 Si 3.165991 3.679775 4.623358 3.859077 5.522427 10 H 1.402211 2.751849 3.333510 3.860512 4.675229 11 C 1.849244 3.123033 4.301400 3.511167 5.447136 12 C 1.898781 2.789176 3.101096 3.961496 4.386331 13 C 4.242837 3.927035 4.557697 3.813509 5.028820 14 C 5.416033 4.981886 5.663360 4.527663 5.924036 15 C 4.389252 3.725832 3.916583 3.843337 4.215920 16 C 6.455902 5.708951 6.158800 5.162753 6.123595 17 C 5.617585 4.647240 4.596148 4.569317 4.483603 18 C 6.542165 5.566551 5.697405 5.181459 5.477584 19 H 5.719116 5.505841 6.370696 4.958200 6.721611 20 H 3.841748 3.284553 3.269834 3.789138 3.771091 21 H 7.390209 6.640292 7.138245 5.957409 7.029288 22 H 6.046469 4.947725 4.581724 5.017174 4.289202 23 H 7.523184 6.420259 6.418425 5.985185 6.003947 24 H 2.442173 3.720051 4.022192 4.912940 5.350436 25 H 2.553868 2.858514 2.647384 4.142804 3.840529 26 C 2.789143 3.885769 4.781892 4.407549 5.896944 27 C 2.731979 3.372374 3.864306 4.160659 4.928967 28 H 5.706161 3.876272 3.386921 3.386224 2.145442 29 H 2.961328 2.153047 1.081937 3.386001 2.134522 30 H 2.911930 2.145685 3.380270 1.081897 3.852581 31 H 3.678371 4.511642 5.451824 4.759985 6.419246 32 H 3.325070 4.707700 5.532395 5.362850 6.737909 33 H 2.984043 3.010518 3.458442 3.569404 4.296504 34 H 2.376362 3.075190 4.383541 3.005109 5.332604 35 H 2.410442 3.925095 5.127038 4.286060 6.318959 36 H 4.960732 3.392911 2.142014 3.853726 1.082508 37 H 4.937739 3.392574 3.853866 2.140199 3.382243 38 H 3.743787 4.358258 4.644160 5.173113 5.634180 39 O 3.466445 4.322398 4.961503 4.943435 6.015820 40 H 4.395098 5.112915 5.631561 5.691982 6.590667 41 O 4.411178 5.050447 6.137491 4.943924 6.976302 42 H 4.447247 5.339769 6.522056 5.258155 7.453207 6 7 8 9 10 6 C 0.000000 7 C 1.388166 0.000000 8 O 4.138376 4.977362 0.000000 9 Si 4.915912 5.657081 1.604664 0.000000 10 H 5.068091 5.403988 2.202767 2.938439 0.000000 11 C 4.838597 5.668556 2.492942 4.038964 2.918748 12 C 5.021810 5.199420 3.689315 4.992467 2.404308 13 C 4.389653 4.966009 2.928854 1.859829 4.127993 14 C 4.875496 5.575165 3.928999 2.857529 5.444360 15 C 4.173592 4.351101 3.590194 2.829384 4.166560 16 C 5.149208 5.651560 5.137439 4.154576 6.503586 17 C 4.484664 4.441271 4.880874 4.135223 5.474307 18 C 4.968539 5.124559 5.531329 4.662334 6.516967 19 H 5.424620 6.304357 4.048258 2.980581 5.809416 20 H 4.250813 4.244545 3.446694 2.940005 3.442970 21 H 5.854142 6.421172 5.986693 5.003898 7.497406 22 H 4.778531 4.409324 5.589442 4.974385 5.850923 23 H 5.567958 5.576956 6.581499 5.745290 7.517282 24 H 6.040714 6.227730 4.080285 5.247295 2.445676 25 H 4.981244 4.862296 4.308698 5.464239 2.841342 26 C 5.582601 6.236409 3.943946 5.491011 3.775026 27 C 5.147646 5.480469 4.338920 5.852219 3.672706 28 H 2.146882 1.082480 5.999878 6.584448 6.463827 29 H 3.853255 3.378382 4.177555 4.951794 3.111961 30 H 2.140806 3.382995 2.491453 3.569126 4.038920 31 H 5.824803 6.577095 4.620104 6.192334 4.784142 32 H 6.585927 7.194131 4.454172 5.882945 3.975103 33 H 4.365838 4.685985 4.455246 5.987189 4.134065 34 H 4.262475 5.283590 2.522500 4.059321 3.609244 35 H 5.652689 6.541219 2.524281 3.836651 3.066401 36 H 3.382868 2.146022 5.772810 6.373420 5.353083 37 H 1.082393 2.146604 4.727671 5.418646 5.958395 38 H 6.058845 6.264992 5.392868 6.880390 4.513017 39 O 6.015525 6.488524 2.591761 1.649306 2.546671 40 H 6.659708 7.064485 3.475994 2.254453 3.411748 41 O 5.968289 6.911836 2.668762 1.641665 4.304425 42 H 6.387856 7.402895 2.807387 2.243883 4.414219 11 12 13 14 15 11 C 0.000000 12 C 2.628119 0.000000 13 C 5.374488 5.986853 0.000000 14 C 6.298763 7.216510 1.396472 0.000000 15 C 5.855339 5.862830 1.398305 2.396466 0.000000 16 C 7.449183 8.156708 2.424650 1.389136 2.770544 17 C 7.074441 6.981502 2.427058 2.774634 1.387444 18 C 7.790239 8.054399 2.802741 2.405008 2.402411 19 H 6.315071 7.592334 2.145510 1.083505 3.380176 20 H 5.504604 5.103676 2.153622 3.384786 1.085637 21 H 8.243422 9.125986 3.403029 2.146400 3.853571 22 H 7.630389 7.180579 3.405486 3.857539 2.145658 23 H 8.786080 8.961611 3.885721 3.387170 3.384539 24 H 2.985390 1.096887 6.448565 7.722303 6.381062 25 H 3.627444 1.088526 6.192466 7.461629 5.818545 26 C 1.526174 2.419313 6.773589 7.747788 7.092246 27 C 2.470624 1.518670 6.865181 7.952336 6.877975 28 H 6.708066 6.220025 5.695734 6.140854 5.008900 29 H 4.576049 2.796696 5.051376 6.281613 4.317153 30 H 3.139971 4.317284 3.767503 4.310592 4.176517 31 H 2.172757 3.392114 7.412639 8.261150 7.803912 32 H 2.156374 2.756425 7.339451 8.364408 7.684975 33 H 2.823700 2.153394 6.754202 7.751617 6.710504 34 H 1.091123 3.402418 5.180518 5.918539 5.758329 35 H 1.088459 3.349924 5.424762 6.301340 6.085584 36 H 6.373294 4.979857 5.788097 6.693232 4.792104 37 H 5.426962 5.954807 4.775145 4.964124 4.729479 38 H 3.429723 2.193993 7.911833 9.025418 7.861661 39 O 4.609787 4.938957 2.861093 4.020842 3.311643 40 H 5.566431 5.812947 3.020651 4.042788 3.403678 41 O 4.717211 6.251324 2.772656 3.054323 4.071791 42 H 4.404736 6.206180 3.653823 3.959782 4.912690 16 17 18 19 20 16 C 0.000000 17 C 2.403505 0.000000 18 C 1.387843 1.389133 0.000000 19 H 2.143886 3.858127 3.384971 0.000000 20 H 3.856115 2.137402 3.380974 4.283347 0.000000 21 H 1.083032 3.385504 2.145220 2.467845 4.939140 22 H 3.385868 1.082910 2.147363 4.941035 2.458157 23 H 2.146195 2.146649 1.082981 4.279435 4.273785 24 H 8.741970 7.577640 8.679128 8.047593 5.569271 25 H 8.262692 6.808562 7.976264 7.973475 4.961616 26 C 8.840171 8.266975 9.072887 7.813838 6.612485 27 C 8.897481 7.945880 8.895129 8.219233 6.254957 28 H 5.990751 4.816693 5.350874 6.899255 5.001637 29 H 6.817115 5.056832 6.287668 7.008667 3.454063 30 H 5.111953 4.995905 5.415357 4.508018 4.278613 31 H 9.329168 8.922304 9.629370 8.251786 7.417306 32 H 9.524301 8.929072 9.777949 8.392253 7.142109 33 H 8.584412 7.651094 8.539630 8.060144 6.171531 34 H 7.015934 6.877961 7.441190 5.872604 5.584564 35 H 7.560075 7.378471 8.033362 6.181086 5.787330 36 H 6.762382 4.879371 5.935861 7.564900 4.265401 37 H 5.116803 4.885195 5.078680 5.400931 5.009216 38 H 9.955618 8.907832 9.903031 9.304300 7.175994 39 O 5.169212 4.638394 5.422729 4.276264 3.008404 40 H 5.084085 4.592814 5.313611 4.322770 3.200009 41 O 4.432905 5.188859 5.334723 2.580501 4.435207 42 H 5.337990 6.080302 6.257126 3.402226 5.171811 21 22 23 24 25 21 H 0.000000 22 H 4.281268 0.000000 23 H 2.472295 2.474107 0.000000 24 H 9.723799 7.789420 9.622020 0.000000 25 H 9.268818 6.844114 8.809475 1.757265 0.000000 26 C 9.654751 8.700729 10.030872 2.683809 3.412620 27 C 9.788049 8.198235 9.783103 2.148545 2.194324 28 H 6.657676 4.657378 5.602196 7.255666 5.816424 29 H 7.844965 4.928397 7.012124 3.545135 2.076916 30 H 5.806545 5.620859 6.276377 5.168645 4.735645 31 H 10.071364 9.388967 10.561586 3.733922 4.296568 32 H 10.356577 9.362135 10.768372 2.567306 3.773909 33 H 9.438780 7.877309 9.364949 3.056822 2.516351 34 H 7.725416 7.498560 8.403383 3.958262 4.277810 35 H 8.317795 8.020012 9.072836 3.402736 4.386757 36 H 7.670398 4.445380 6.334499 5.876638 4.240458 37 H 5.645962 5.264521 5.583222 6.968572 5.993952 38 H 10.857619 9.090230 10.770448 2.505064 2.610793 39 O 6.085396 5.268489 6.466109 4.905707 5.314086 40 H 5.964200 5.206639 6.310373 5.743566 6.107526 41 O 5.000422 6.160595 6.378999 6.425887 6.874878 42 H 5.860785 7.031024 7.302604 6.296942 6.951996 26 27 28 29 30 26 C 0.000000 27 C 1.532370 0.000000 28 H 7.232211 6.438900 0.000000 29 H 4.900410 3.841404 4.270333 0.000000 30 H 4.226819 4.362117 4.276804 4.283224 0.000000 31 H 1.090210 2.189840 7.504954 5.700484 4.462280 32 H 1.092544 2.148092 8.210638 5.480988 5.168486 33 H 2.166156 1.095246 5.580997 3.674653 3.867084 34 H 2.191855 3.052073 6.266033 4.896049 2.397453 35 H 2.207112 3.369792 7.588925 5.334209 3.770608 36 H 6.707397 5.590500 2.474998 2.449125 4.934706 37 H 6.207926 5.930183 2.475813 4.935632 2.460181 38 H 2.181212 1.091019 7.161724 4.473924 5.416856 39 O 5.866310 6.092610 7.441383 4.932344 4.874364 40 H 6.821525 7.018638 7.957123 5.566402 5.649441 41 O 6.225306 6.906341 7.784632 6.537524 4.344957 42 H 5.869816 6.735535 8.317938 6.894060 4.550002 31 32 33 34 35 31 H 0.000000 32 H 1.757893 0.000000 33 H 2.464142 3.049098 0.000000 34 H 2.386853 3.022246 3.029474 0.000000 35 H 2.787571 2.378111 3.870977 1.741212 0.000000 36 H 7.260144 7.490447 4.994649 6.340743 7.245348 37 H 6.301129 7.244505 5.098643 4.678124 6.186443 38 H 2.614480 2.429507 1.760888 4.042295 4.219866 39 O 6.751074 6.019352 6.446915 4.986211 4.308892 40 H 7.709500 6.946593 7.364803 5.916126 5.232409 41 O 6.768964 6.543098 7.065445 4.585947 4.232154 42 H 6.356640 6.096093 6.977339 4.313042 3.748583 36 37 38 39 40 36 H 0.000000 37 H 4.280343 0.000000 38 H 6.160184 6.839666 0.000000 39 O 6.691089 6.693761 6.997334 0.000000 40 H 7.190261 7.306374 7.905901 0.959793 0.000000 41 O 7.882946 6.237421 7.933052 2.727555 3.045088 42 H 8.394753 6.648716 7.724653 3.146116 3.572919 41 42 41 O 0.000000 42 H 0.959639 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3898644 0.2204733 0.1647548 Leave Link 202 at Tue Mar 6 18:45:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2067.5985615535 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033189585 Hartrees. Nuclear repulsion after empirical dispersion term = 2067.5952425950 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3443 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.20474 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.87% GePol: Cavity surface area = 387.837 Ang**2 GePol: Cavity volume = 491.234 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151269666 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2067.5801156284 Hartrees. Leave Link 301 at Tue Mar 6 18:45:24 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45118 LenP2D= 97735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.62D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 877 879 880 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 18:45:27 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 18:45:27 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000011 0.000046 Rot= 1.000000 -0.000017 0.000019 -0.000004 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46679920792 Leave Link 401 at Tue Mar 6 18:45:36 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35562747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1970 1762. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-13 for 1363 1303. E= -1479.00858015030 DIIS: error= 1.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00858015030 IErMin= 1 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=6.24D-04 OVMax= 9.13D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.72D-06 CP: 1.00D+00 E= -1479.00860323868 Delta-E= -0.000023088381 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00860323868 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.25D-05 DE=-2.31D-05 OVMax= 2.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.09D+00 E= -1479.00860461949 Delta-E= -0.000001380809 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00860461949 IErMin= 3 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.320D+00 0.726D+00 Coeff: -0.457D-01 0.320D+00 0.726D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.81D-07 MaxDP=6.17D-05 DE=-1.38D-06 OVMax= 9.90D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 1.00D+00 1.12D+00 8.04D-01 E= -1479.00860471587 Delta-E= -0.000000096387 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00860471587 IErMin= 4 ErrMin= 5.66D-06 ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.111D+00 0.422D+00 0.688D+00 Coeff: 0.204D-02-0.111D+00 0.422D+00 0.688D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=2.46D-05 DE=-9.64D-08 OVMax= 4.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.54D-01 E= -1479.00860477203 Delta-E= -0.000000056159 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00860477203 IErMin= 5 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D-02-0.572D-01 0.107D+00 0.231D+00 0.716D+00 Coeff: 0.312D-02-0.572D-01 0.107D+00 0.231D+00 0.716D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=6.75D-06 DE=-5.62D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.83D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.86D-01 8.41D-01 E= -1479.00860477354 Delta-E= -0.000000001504 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00860477354 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.139D-01 0.363D-02 0.308D-01 0.311D+00 0.668D+00 Coeff: 0.117D-02-0.139D-01 0.363D-02 0.308D-01 0.311D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=2.84D-06 DE=-1.50D-09 OVMax= 3.90D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.88D-01 8.97D-01 CP: 8.26D-01 E= -1479.00860477355 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00860477355 IErMin= 7 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-04 0.342D-02-0.140D-01-0.220D-01 0.121D-01 0.237D+00 Coeff-Com: 0.784D+00 Coeff: -0.242D-04 0.342D-02-0.140D-01-0.220D-01 0.121D-01 0.237D+00 Coeff: 0.784D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=6.16D-07 DE=-1.05D-11 OVMax= 1.62D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00860477 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473737087634D+03 PE=-7.614765386244D+03 EE= 2.594439578208D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Tue Mar 6 19:00:16 2018, MaxMem= 3087007744 cpu: 10505.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 19:00:16 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40810361D+02 Leave Link 801 at Tue Mar 6 19:00:16 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 19:00:17 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 19:00:17 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 19:00:17 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 19:00:17 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45118 LenP2D= 97735. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 19:00:39 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 19:00:40 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 19:05:33 2018, MaxMem= 3087007744 cpu: 3517.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10764589D-01-1.77391002D-01 1.74156907D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000009989 -0.000096015 -0.000103563 2 6 -0.000075056 0.000027801 -0.000037980 3 6 -0.000253684 0.000165671 -0.000059523 4 6 0.000011574 -0.000038677 -0.000038774 5 6 -0.000325814 0.000246883 -0.000049116 6 6 -0.000052221 0.000042004 -0.000026996 7 6 -0.000222781 0.000180341 -0.000043102 8 8 -0.000003300 -0.000031240 -0.000124004 9 14 0.000070871 0.000043657 -0.000020971 10 1 0.000003782 -0.000005118 -0.000006361 11 6 0.000016684 -0.000035767 -0.000037059 12 6 0.000024149 -0.000062991 0.000069838 13 6 0.000084232 -0.000037783 0.000028679 14 6 0.000073970 -0.000017905 0.000027061 15 6 0.000129706 -0.000100415 0.000060611 16 6 0.000111698 -0.000064475 0.000052812 17 6 0.000163914 -0.000144932 0.000086264 18 6 0.000159517 -0.000131378 0.000086304 19 1 0.000003291 0.000003065 0.000000620 20 1 0.000012345 -0.000012538 0.000006494 21 1 0.000008224 -0.000004205 0.000004311 22 1 0.000017386 -0.000017012 0.000009150 23 1 0.000015997 -0.000014109 0.000008605 24 1 0.000008867 -0.000002678 0.000008683 25 1 -0.000002105 -0.000008182 0.000011989 26 6 0.000021509 -0.000035718 -0.000005554 27 6 -0.000009260 -0.000078112 0.000060249 28 1 -0.000024146 0.000020049 -0.000003902 29 1 -0.000028468 0.000014668 -0.000005856 30 1 0.000016271 -0.000009202 0.000000956 31 1 0.000000756 -0.000003878 -0.000003621 32 1 0.000004969 0.000000441 0.000000785 33 1 -0.000005965 -0.000008681 0.000003737 34 1 0.000000113 -0.000003287 -0.000003879 35 1 0.000002701 -0.000002806 -0.000004187 36 1 -0.000042969 0.000024391 -0.000008319 37 1 0.000003742 0.000001666 -0.000002256 38 1 -0.000000060 -0.000007529 0.000009641 39 8 0.000074963 0.000065097 0.000063692 40 1 0.000010005 0.000004281 0.000010124 41 8 -0.000011835 0.000124512 -0.000023347 42 1 -0.000003561 0.000010107 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325814 RMS 0.000071384 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 19:05:33 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt330 Step number 1 out of a maximum of 300 Point Number: 330 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455274 -0.340182 -1.313037 2 6 1.480120 -0.360317 0.516887 3 6 2.227901 0.564108 1.242466 4 6 0.743692 -1.320301 1.209437 5 6 2.243882 0.526420 2.630526 6 6 0.782644 -1.376286 2.594231 7 6 1.532244 -0.451815 3.308694 8 8 -0.330373 -0.553844 -1.305889 9 14 -1.624038 0.395561 -1.308925 10 1 1.206638 0.902742 -1.912631 11 6 1.526239 -1.988935 -2.147473 12 6 3.329910 -0.169355 -1.561888 13 6 -2.232140 0.912259 0.371015 14 6 -3.423961 0.423521 0.910302 15 6 -1.483325 1.811210 1.136796 16 6 -3.855298 0.820012 2.169842 17 6 -1.906047 2.207624 2.397417 18 6 -3.096317 1.711999 2.914432 19 1 -4.021862 -0.270343 0.331465 20 1 -0.553401 2.209156 0.742475 21 1 -4.784540 0.433924 2.570347 22 1 -1.310262 2.902535 2.976064 23 1 -3.431296 2.022085 3.896514 24 1 3.467000 0.239784 -2.570338 25 1 3.821354 0.513376 -0.871055 26 6 2.968087 -2.394069 -2.440984 27 6 3.879342 -1.584293 -1.512526 28 1 1.552874 -0.487645 4.390384 29 1 2.788465 1.336016 0.732062 30 1 0.121778 -2.015059 0.660769 31 1 3.108196 -3.468375 -2.319352 32 1 3.216957 -2.149322 -3.476269 33 1 3.813084 -1.974118 -0.491150 34 1 1.028716 -2.673409 -1.458622 35 1 0.890965 -1.935451 -3.029691 36 1 2.816554 1.262647 3.179926 37 1 0.213570 -2.134671 3.116326 38 1 4.923866 -1.654775 -1.819649 39 8 -1.186225 1.738330 -2.160688 40 1 -1.814958 2.463026 -2.187385 41 8 -2.903257 -0.374200 -1.991663 42 1 -2.714078 -0.951330 -2.734657 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.62709 # OF POINTS ALONG THE PATH = 330 # OF STEPS = 1 Calculating another point on the path. Point Number331 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 19:05:33 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455339 -0.340953 -1.313866 2 6 0 1.478491 -0.359816 0.516002 3 6 0 2.222824 0.567563 1.241335 4 6 0 0.743937 -1.321098 1.208698 5 6 0 2.237277 0.531483 2.629452 6 6 0 0.781537 -1.375492 2.593599 7 6 0 1.527726 -0.448104 3.307883 8 8 0 -0.330393 -0.554349 -1.307798 9 14 0 -1.623419 0.395962 -1.309106 10 1 0 1.207483 0.901699 -1.914301 11 6 0 1.526578 -1.989676 -2.148219 12 6 0 3.330390 -0.170660 -1.560450 13 6 0 -2.230418 0.911482 0.371623 14 6 0 -3.422436 0.423141 0.910841 15 6 0 -1.480679 1.809124 1.138044 16 6 0 -3.853026 0.818686 2.170935 17 6 0 -1.902676 2.204614 2.399199 18 6 0 -3.093108 1.709338 2.916165 19 1 0 -4.021074 -0.269678 0.331516 20 1 0 -0.550554 2.206711 0.743859 21 1 0 -4.782421 0.432898 2.571373 22 1 0 -1.306142 2.898485 2.978327 23 1 0 -3.427500 2.018677 3.898681 24 1 0 3.469210 0.239191 -2.568366 25 1 0 3.821071 0.511195 -0.868188 26 6 0 2.968532 -2.394807 -2.441076 27 6 0 3.879144 -1.585887 -1.511273 28 1 0 1.547219 -0.482688 4.389633 29 1 0 2.781793 1.340445 0.730580 30 1 0 0.124535 -2.018186 0.660108 31 1 0 3.108391 -3.469234 -2.320217 32 1 0 3.218174 -2.149240 -3.475983 33 1 0 3.811590 -1.976219 -0.490169 34 1 0 1.028771 -2.674175 -1.459589 35 1 0 0.891634 -1.936160 -3.030671 36 1 0 2.807209 1.269938 3.178713 37 1 0 0.214031 -2.134908 3.115906 38 1 0 4.923977 -1.656640 -1.817280 39 8 0 -1.185042 1.739303 -2.159697 40 1 0 -1.813027 2.464697 -2.184941 41 8 0 -2.903460 -0.372269 -1.992014 42 1 0 -2.714909 -0.949022 -2.735460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830112 0.000000 3 C 2.818419 1.392901 0.000000 4 C 2.798232 1.394080 2.399002 0.000000 5 C 4.113676 2.415955 1.388661 2.771400 0.000000 6 C 4.097874 2.415316 2.771532 1.386480 2.399378 7 C 4.623558 2.793711 2.405278 2.404792 1.386838 8 O 1.798448 2.576073 3.778317 2.841626 4.824303 9 Si 3.165726 3.677508 4.618201 3.859016 5.516845 10 H 1.402190 2.751588 3.331757 3.861194 4.673674 11 C 1.849191 3.123592 4.302709 3.511184 5.448621 12 C 1.898846 2.788721 3.101883 3.959978 4.386705 13 C 4.241965 3.923397 4.550389 3.812071 5.020208 14 C 5.415335 4.978755 5.656770 4.526560 5.915886 15 C 4.388040 3.721280 3.907439 3.840859 4.204743 16 C 6.455025 5.705501 6.151681 5.161070 6.114288 17 C 5.616318 4.642739 4.586975 4.566453 4.471196 18 C 6.541041 5.562526 5.689274 5.178986 5.466493 19 H 5.718695 5.503397 6.365140 4.957848 6.714859 20 H 3.840369 3.279635 3.259742 3.786452 3.759502 21 H 7.389424 6.637166 7.131662 5.956007 7.020631 22 H 6.045052 4.943051 4.572083 5.013910 4.275539 23 H 7.522009 6.416268 6.410412 5.982558 5.992695 24 H 2.442542 3.719556 4.021831 4.912008 5.349804 25 H 2.553717 2.856978 2.647198 4.139989 3.839571 26 C 2.789027 3.886608 4.784544 4.407099 5.899844 27 C 2.731970 3.372866 3.867505 4.159071 4.931996 28 H 5.706000 3.876189 3.386924 3.386229 2.145451 29 H 2.960800 2.153028 1.081972 3.386040 2.134627 30 H 2.912169 2.145729 3.380346 1.081916 3.852636 31 H 3.678514 4.513224 5.455695 4.760081 6.423690 32 H 3.324491 4.707917 5.533970 5.362267 6.739790 33 H 2.984040 3.011394 3.463108 3.567328 4.301054 34 H 2.376367 3.075949 4.385159 3.005279 5.334509 35 H 2.410367 3.925322 5.127449 4.286299 6.319573 36 H 4.960422 3.392878 2.142024 3.853766 1.082509 37 H 4.937813 3.392537 3.853909 2.140217 3.382277 38 H 3.743783 4.358593 4.647412 5.171254 5.637346 39 O 3.466195 4.319731 4.955154 4.942984 6.008914 40 H 4.394617 5.109507 5.623752 5.690965 6.581843 41 O 4.411349 5.048940 6.133239 4.944526 6.971506 42 H 4.447656 5.338892 6.518906 5.259128 7.449719 6 7 8 9 10 6 C 0.000000 7 C 1.388182 0.000000 8 O 4.139030 4.976787 0.000000 9 Si 4.914568 5.653207 1.604684 0.000000 10 H 5.068352 5.403307 2.202949 2.938714 0.000000 11 C 4.839127 5.669700 2.492952 4.039537 2.918319 12 C 5.020398 5.198773 3.689496 4.992440 2.404557 13 C 4.386263 4.959208 2.929029 1.859854 4.128524 14 C 4.872386 5.568571 3.929195 2.857510 5.444869 15 C 4.168698 4.342094 3.590447 2.829478 4.167307 16 C 5.145118 5.643572 5.137680 4.154579 6.504214 17 C 4.478834 4.430607 4.881166 4.135303 5.475122 18 C 4.963174 5.114695 5.531612 4.662387 6.517727 19 H 5.422630 6.299189 4.048397 2.980515 5.809788 20 H 4.245961 4.235742 3.446915 2.940156 3.443773 21 H 5.850505 6.413780 5.986917 5.003876 7.498000 22 H 4.772138 4.397621 5.589724 4.974472 5.851776 23 H 5.562340 5.566715 6.581791 5.745343 7.518077 24 H 6.039592 6.226719 4.081142 5.248351 2.445838 25 H 4.978185 4.859965 4.308514 5.463530 2.842127 26 C 5.583001 6.238277 3.943920 5.491426 3.774352 27 C 5.146786 5.481604 4.338856 5.852076 3.672640 28 H 2.146883 1.082478 5.999274 6.580319 6.463090 29 H 3.853334 3.378473 4.175037 4.945529 3.109075 30 H 2.140817 3.383019 2.494480 3.572290 4.040555 31 H 5.826113 6.580368 4.620258 6.192908 4.783646 32 H 6.586024 7.195298 4.453878 5.883403 3.973658 33 H 4.364828 4.687897 4.454914 5.986421 4.134240 34 H 4.263337 5.285181 2.522702 4.059864 3.609096 35 H 5.653219 6.541880 2.524093 3.837717 3.065858 36 H 3.382899 2.146026 5.770732 6.366696 5.351029 37 H 1.082395 2.146616 4.729029 5.418695 5.959103 38 H 6.057616 6.265970 5.392868 6.880394 4.512964 39 O 6.013586 6.483694 2.591717 1.649317 2.546758 40 H 6.656821 7.058056 3.475949 2.254485 3.411699 41 O 5.967706 6.908696 2.668704 1.641660 4.304519 42 H 6.387948 7.400869 2.807116 2.243840 4.414140 11 12 13 14 15 11 C 0.000000 12 C 2.628312 0.000000 13 C 5.374136 5.985526 0.000000 14 C 6.298593 7.215299 1.396474 0.000000 15 C 5.854400 5.860700 1.398310 2.396454 0.000000 16 C 7.448633 8.154968 2.424664 1.389137 2.770534 17 C 7.073250 6.978949 2.427070 2.774622 1.387445 18 C 7.789235 8.052068 2.802767 2.405012 2.402414 19 H 6.315372 7.591664 2.145506 1.083505 3.380165 20 H 5.503477 5.101320 2.153629 3.384776 1.085629 21 H 8.242990 9.124360 3.403038 2.146397 3.853561 22 H 7.628886 7.177575 3.405492 3.857529 2.145649 23 H 8.784919 8.959040 3.885747 3.387175 3.384544 24 H 2.986334 1.096879 6.448354 7.722273 6.379935 25 H 3.627331 1.088541 6.190144 7.459296 5.815337 26 C 1.526148 2.419353 6.772879 7.747299 7.090742 27 C 2.470488 1.518689 6.863592 7.950843 6.875514 28 H 6.709318 6.219369 5.688467 6.133514 4.999340 29 H 4.577418 2.798789 5.043324 6.274265 4.307477 30 H 3.138987 4.315291 3.769877 4.313229 4.177731 31 H 2.172742 3.392214 7.412122 8.260873 7.802577 32 H 2.156366 2.756199 7.338885 8.364154 7.683561 33 H 2.823223 2.153392 6.751841 7.749251 6.707311 34 H 1.091129 3.402236 5.180017 5.918238 5.757170 35 H 1.088457 3.350532 5.425115 6.301827 6.085492 36 H 6.375053 4.980834 5.778056 6.683471 4.779229 37 H 5.427235 5.953005 4.773563 4.962844 4.726454 38 H 3.429687 2.193996 7.910241 9.023899 7.859077 39 O 4.610672 4.939249 2.861063 4.020749 3.311703 40 H 5.567382 5.812902 3.020383 4.042526 3.403302 41 O 4.718649 6.252022 2.772685 3.054272 4.071860 42 H 4.406589 6.207426 3.653788 3.959663 4.912711 16 17 18 19 20 16 C 0.000000 17 C 2.403490 0.000000 18 C 1.387841 1.389129 0.000000 19 H 2.143884 3.858114 3.384972 0.000000 20 H 3.856096 2.137379 3.380956 4.283344 0.000000 21 H 1.083032 3.385491 2.145218 2.467837 4.939121 22 H 3.385863 1.082913 2.147366 4.941025 2.458111 23 H 2.146196 2.146650 1.082981 4.279436 4.273766 24 H 8.741392 7.576064 8.677870 8.048144 5.567807 25 H 8.259697 6.804761 7.972625 7.971719 4.958284 26 C 8.839165 8.265083 9.071246 7.813964 6.610730 27 C 8.895340 7.942867 8.892300 8.218377 6.252332 28 H 5.981542 4.804705 5.339355 6.893444 4.992513 29 H 6.809382 5.047309 6.279118 7.002196 3.443128 30 H 5.113847 4.996605 5.416405 4.511244 4.279312 31 H 9.328346 8.920551 9.627870 8.252159 7.415713 32 H 9.523557 8.927313 9.776526 8.392647 7.140357 33 H 8.581336 7.647265 8.535883 8.058417 6.168309 34 H 7.015178 6.876497 7.439912 5.872869 5.583234 35 H 7.560270 7.378189 8.033223 6.181923 5.787087 36 H 6.751146 4.864594 5.922477 7.556613 4.252132 37 H 5.114454 4.881144 5.074967 5.400743 5.006081 38 H 9.953336 8.904559 9.899947 9.303491 7.173243 39 O 5.169144 4.638432 5.422729 4.276123 3.008602 40 H 5.083759 4.592387 5.313234 4.322596 3.199729 41 O 4.432854 5.188896 5.334723 2.580384 4.435347 42 H 5.337866 6.080285 6.257058 3.402046 5.171919 21 22 23 24 25 21 H 0.000000 22 H 4.281268 0.000000 23 H 2.472298 2.474121 0.000000 24 H 9.723367 7.787274 9.620493 0.000000 25 H 9.265894 6.839821 8.805529 1.757383 0.000000 26 C 9.653903 8.698374 10.028988 2.684181 3.412571 27 C 9.786021 8.194711 9.779956 2.148582 2.194238 28 H 6.648963 4.643898 5.589785 7.254579 5.814026 29 H 7.837697 4.918441 7.003726 3.545186 2.079379 30 H 5.808525 5.620910 6.277067 5.167751 4.732636 31 H 10.070710 9.386720 10.559817 3.734192 4.296523 32 H 10.356036 9.359866 10.766717 2.567370 3.773856 33 H 9.435779 7.873017 9.360857 3.056823 2.515992 34 H 7.724798 7.496763 8.401921 3.958893 4.277064 35 H 8.318067 8.019481 9.072573 3.404376 4.387195 36 H 7.659764 4.428541 6.320646 5.876189 4.240403 37 H 5.643995 5.259743 5.579046 6.967315 5.990459 38 H 10.855442 9.086330 10.766956 2.504926 2.610878 39 O 6.085298 5.268554 6.466113 4.907077 5.313889 40 H 5.963894 5.206193 6.309986 5.744730 6.106805 41 O 5.000329 6.160645 6.378992 6.427829 6.874796 42 H 5.860613 7.031024 7.302524 6.299452 6.952551 26 27 28 29 30 26 C 0.000000 27 C 1.532351 0.000000 28 H 7.234288 6.440156 0.000000 29 H 4.903711 3.846233 4.270440 0.000000 30 H 4.224631 4.358769 4.276815 4.283269 0.000000 31 H 1.090212 2.189851 7.508582 5.705002 4.459964 32 H 1.092546 2.148100 8.212028 5.483020 5.166723 33 H 2.166102 1.095251 5.583054 3.681165 3.862548 34 H 2.191811 3.051503 6.267759 4.897663 2.396055 35 H 2.207144 3.369937 7.589683 5.334403 3.770546 36 H 6.711066 5.594707 2.474995 2.449280 4.934761 37 H 6.207646 5.928343 2.475804 4.935713 2.460198 38 H 2.181233 1.091019 7.162851 4.479182 5.413208 39 O 5.867045 6.092891 7.436143 4.924283 4.876988 40 H 6.822293 7.018680 7.950054 5.556669 5.651963 41 O 6.226766 6.907076 7.781141 6.532075 4.348741 42 H 5.871836 6.736896 8.315657 6.889762 4.553617 31 32 33 34 35 31 H 0.000000 32 H 1.757906 0.000000 33 H 2.464276 3.049125 0.000000 34 H 2.386969 3.022398 3.028366 0.000000 35 H 2.787305 2.378338 3.870645 1.741198 0.000000 36 H 7.265582 7.492973 5.000702 6.342926 7.246029 37 H 6.301522 7.244176 5.096214 4.678650 6.187006 38 H 2.614344 2.429756 1.760897 4.041776 4.220218 39 O 6.751903 6.020107 6.446609 4.986973 4.310477 40 H 7.710395 6.947531 7.364123 5.916921 5.234309 41 O 6.770618 6.544784 7.065416 4.587449 4.234065 42 H 6.358830 6.098391 6.977941 4.314989 3.750833 36 37 38 39 40 36 H 0.000000 37 H 4.280361 0.000000 38 H 6.164861 6.837299 0.000000 39 O 6.682589 6.693198 6.997842 0.000000 40 H 7.179333 7.305088 7.906189 0.959791 0.000000 41 O 7.876865 6.238309 7.934036 2.727602 3.045429 42 H 8.390173 6.650074 7.726342 3.146282 3.573505 41 42 41 O 0.000000 42 H 0.959639 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3900640 0.2205962 0.1648561 Leave Link 202 at Tue Mar 6 19:05:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2067.9054873636 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033194463 Hartrees. Nuclear repulsion after empirical dispersion term = 2067.9021679173 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20470 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.58% GePol: Cavity surface area = 387.638 Ang**2 GePol: Cavity volume = 491.205 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151224528 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2067.8870454645 Hartrees. Leave Link 301 at Tue Mar 6 19:05:34 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45120 LenP2D= 97752. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.61D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 877 878 879 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 19:05:37 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 19:05:37 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000013 0.000047 Rot= 1.000000 -0.000016 0.000017 -0.000007 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46679444388 Leave Link 401 at Tue Mar 6 19:05:46 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3077. Iteration 1 A*A^-1 deviation from orthogonality is 7.68D-15 for 3120 2957. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3077. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-13 for 1377 1302. E= -1479.00860693549 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00860693549 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.67D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.724 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=6.19D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.69D-06 CP: 1.00D+00 E= -1479.00862993968 Delta-E= -0.000023004186 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00862993968 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.23D-05 DE=-2.30D-05 OVMax= 2.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.09D+00 E= -1479.00863131149 Delta-E= -0.000001371810 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00863131149 IErMin= 3 ErrMin= 8.35D-06 ErrMax= 8.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.321D+00 0.725D+00 Coeff: -0.457D-01 0.321D+00 0.725D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=6.19D-05 DE=-1.37D-06 OVMax= 9.83D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 1.00D+00 1.12D+00 8.04D-01 E= -1479.00863140762 Delta-E= -0.000000096134 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00863140762 IErMin= 4 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.112D+00 0.421D+00 0.689D+00 Coeff: 0.204D-02-0.112D+00 0.421D+00 0.689D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=2.45D-05 DE=-9.61D-08 OVMax= 4.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.55D-01 E= -1479.00863146353 Delta-E= -0.000000055910 Rises=F Damp=F DIIS: error= 8.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00863146353 IErMin= 5 ErrMin= 8.52D-07 ErrMax= 8.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-02-0.573D-01 0.107D+00 0.233D+00 0.715D+00 Coeff: 0.310D-02-0.573D-01 0.107D+00 0.233D+00 0.715D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=6.79D-06 DE=-5.59D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.86D-01 8.41D-01 E= -1479.00863146501 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00863146501 IErMin= 6 ErrMin= 3.75D-07 ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.139D-01 0.349D-02 0.306D-01 0.310D+00 0.668D+00 Coeff: 0.117D-02-0.139D-01 0.349D-02 0.306D-01 0.310D+00 0.668D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.82D-06 DE=-1.48D-09 OVMax= 3.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.12D+00 1.02D+00 7.88D-01 8.98D-01 CP: 8.25D-01 E= -1479.00863146525 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00863146525 IErMin= 7 ErrMin= 1.21D-07 ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04 0.342D-02-0.140D-01-0.221D-01 0.126D-01 0.236D+00 Coeff-Com: 0.784D+00 Coeff: -0.232D-04 0.342D-02-0.140D-01-0.221D-01 0.126D-01 0.236D+00 Coeff: 0.784D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.19D-09 MaxDP=6.13D-07 DE=-2.43D-10 OVMax= 1.60D-06 Error on total polarization charges = 0.00929 SCF Done: E(RM062X) = -1479.00863147 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473737019191D+03 PE=-7.615379387423D+03 EE= 2.594746691302D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Tue Mar 6 19:20:24 2018, MaxMem= 3087007744 cpu: 10477.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 19:20:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40571177D+02 Leave Link 801 at Tue Mar 6 19:20:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 19:20:24 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 19:20:25 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 19:20:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 19:20:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45120 LenP2D= 97752. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 19:20:47 2018, MaxMem= 3087007744 cpu: 266.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 19:20:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 19:25:41 2018, MaxMem= 3087007744 cpu: 3522.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.10946837D-01-1.77646695D-01 1.74612416D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000007669 -0.000095062 -0.000104487 2 6 -0.000076908 0.000028616 -0.000038352 3 6 -0.000253372 0.000165049 -0.000061610 4 6 0.000012089 -0.000038058 -0.000039620 5 6 -0.000318929 0.000241940 -0.000049468 6 6 -0.000047408 0.000040697 -0.000025726 7 6 -0.000216465 0.000176674 -0.000045501 8 8 -0.000004151 -0.000030907 -0.000125776 9 14 0.000070922 0.000043818 -0.000020041 10 1 0.000003798 -0.000005266 -0.000006440 11 6 0.000016836 -0.000036267 -0.000035926 12 6 0.000023166 -0.000062170 0.000069689 13 6 0.000084349 -0.000038960 0.000029413 14 6 0.000074535 -0.000020187 0.000027183 15 6 0.000125831 -0.000098654 0.000060295 16 6 0.000110105 -0.000066696 0.000052179 17 6 0.000158044 -0.000141109 0.000085466 18 6 0.000154999 -0.000129730 0.000084839 19 1 0.000003420 0.000002634 0.000000532 20 1 0.000011990 -0.000012638 0.000006633 21 1 0.000008196 -0.000004529 0.000004207 22 1 0.000016811 -0.000016545 0.000009081 23 1 0.000015415 -0.000013831 0.000008519 24 1 0.000008747 -0.000002819 0.000008906 25 1 -0.000002484 -0.000007935 0.000011649 26 6 0.000021963 -0.000035951 -0.000003585 27 6 -0.000009450 -0.000077235 0.000061652 28 1 -0.000023017 0.000019650 -0.000003467 29 1 -0.000028559 0.000014511 -0.000006029 30 1 0.000017453 -0.000007232 0.000002095 31 1 0.000000840 -0.000003862 -0.000003380 32 1 0.000004997 0.000000309 0.000001078 33 1 -0.000005928 -0.000008484 0.000003649 34 1 0.000000139 -0.000003233 -0.000003768 35 1 0.000002769 -0.000002955 -0.000004097 36 1 -0.000041792 0.000025575 -0.000007414 37 1 0.000005003 0.000002441 -0.000002535 38 1 -0.000000286 -0.000007430 0.000009796 39 8 0.000074802 0.000064964 0.000064862 40 1 0.000009491 0.000004840 0.000010262 41 8 -0.000012027 0.000125710 -0.000022643 42 1 -0.000003601 0.000010315 -0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318929 RMS 0.000070430 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 19:25:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000006950 Current lowest Hessian eigenvalue = 0.0000011385 Pt331 Step number 1 out of a maximum of 300 Point Number: 331 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455339 -0.340953 -1.313866 2 6 1.478491 -0.359816 0.516002 3 6 2.222824 0.567563 1.241335 4 6 0.743937 -1.321098 1.208698 5 6 2.237277 0.531483 2.629452 6 6 0.781537 -1.375492 2.593599 7 6 1.527726 -0.448104 3.307883 8 8 -0.330393 -0.554349 -1.307798 9 14 -1.623419 0.395962 -1.309106 10 1 1.207483 0.901699 -1.914301 11 6 1.526578 -1.989676 -2.148219 12 6 3.330390 -0.170660 -1.560450 13 6 -2.230418 0.911482 0.371623 14 6 -3.422436 0.423141 0.910841 15 6 -1.480679 1.809124 1.138044 16 6 -3.853026 0.818686 2.170935 17 6 -1.902676 2.204614 2.399199 18 6 -3.093108 1.709338 2.916165 19 1 -4.021074 -0.269678 0.331516 20 1 -0.550554 2.206711 0.743859 21 1 -4.782421 0.432898 2.571373 22 1 -1.306142 2.898485 2.978327 23 1 -3.427500 2.018677 3.898681 24 1 3.469210 0.239191 -2.568366 25 1 3.821071 0.511195 -0.868188 26 6 2.968532 -2.394807 -2.441076 27 6 3.879144 -1.585887 -1.511273 28 1 1.547219 -0.482688 4.389633 29 1 2.781793 1.340445 0.730580 30 1 0.124535 -2.018186 0.660108 31 1 3.108391 -3.469234 -2.320217 32 1 3.218174 -2.149240 -3.475983 33 1 3.811590 -1.976219 -0.490169 34 1 1.028771 -2.674175 -1.459589 35 1 0.891634 -1.936160 -3.030671 36 1 2.807209 1.269938 3.178713 37 1 0.214031 -2.134908 3.115906 38 1 4.923977 -1.656640 -1.817280 39 8 -1.185042 1.739303 -2.159697 40 1 -1.813027 2.464697 -2.184941 41 8 -2.903460 -0.372269 -1.992014 42 1 -2.714909 -0.949022 -2.735460 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.73860 # OF POINTS ALONG THE PATH = 331 # OF STEPS = 1 Calculating another point on the path. Point Number332 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 19:25:42 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455386 -0.341728 -1.314717 2 6 0 1.476824 -0.359280 0.515096 3 6 0 2.217695 0.571064 1.240160 4 6 0 0.744205 -1.321881 1.207960 5 6 0 2.230701 0.536554 2.628330 6 6 0 0.780521 -1.374714 2.592965 7 6 0 1.523309 -0.444418 3.307042 8 8 0 -0.330422 -0.554864 -1.309760 9 14 0 -1.622793 0.396373 -1.309280 10 1 0 1.208325 0.900636 -1.916026 11 6 0 1.526926 -1.990439 -2.148953 12 6 0 3.330854 -0.171970 -1.558995 13 6 0 -2.228677 0.910677 0.372254 14 6 0 -3.420882 0.422700 0.911396 15 6 0 -1.478066 1.807050 1.139313 16 6 0 -3.850753 0.817296 2.172034 17 6 0 -1.899388 2.201648 2.400975 18 6 0 -3.089956 1.706668 2.917891 19 1 0 -4.020226 -0.269100 0.331586 20 1 0 -0.547716 2.204253 0.745297 21 1 0 -4.780285 0.431765 2.572404 22 1 0 -1.302135 2.894509 2.980578 23 1 0 -3.423790 2.015265 3.900831 24 1 0 3.471423 0.238573 -2.566377 25 1 0 3.820740 0.509034 -0.865310 26 6 0 2.968994 -2.395561 -2.441124 27 6 0 3.878939 -1.587482 -1.509968 28 1 0 1.541720 -0.477782 4.388849 29 1 0 2.775027 1.344934 0.729035 30 1 0 0.127318 -2.021300 0.659478 31 1 0 3.108609 -3.470106 -2.321024 32 1 0 3.219425 -2.149183 -3.475650 33 1 0 3.810073 -1.978310 -0.489136 34 1 0 1.028829 -2.674953 -1.460539 35 1 0 0.892327 -1.936914 -3.031649 36 1 0 2.797878 1.277254 3.177434 37 1 0 0.214631 -2.135177 3.115501 38 1 0 4.924086 -1.658505 -1.814840 39 8 0 -1.183847 1.740302 -2.158669 40 1 0 -1.811067 2.466412 -2.182411 41 8 0 -2.903674 -0.370289 -1.992362 42 1 0 -2.715765 -0.946649 -2.736277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.830022 0.000000 3 C 2.818102 1.392892 0.000000 4 C 2.798281 1.394056 2.399052 0.000000 5 C 4.113406 2.415908 1.388660 2.771444 0.000000 6 C 4.097863 2.415261 2.771571 1.386489 2.399420 7 C 4.623398 2.793631 2.405281 2.404805 1.386852 8 O 1.798489 2.575750 3.776600 2.842895 4.822768 9 Si 3.165440 3.675185 4.612972 3.858960 5.511247 10 H 1.402169 2.751333 3.330008 3.861900 4.672149 11 C 1.849139 3.124155 4.304015 3.511194 5.450085 12 C 1.898912 2.788254 3.102658 3.958419 4.387030 13 C 4.241074 3.919685 4.542997 3.810610 5.011576 14 C 5.414602 4.975547 5.650102 4.525424 5.907725 15 C 4.386872 3.716720 3.898267 3.838413 4.193600 16 C 6.454137 5.702005 6.144517 5.159376 6.105007 17 C 5.615126 4.638287 4.577846 4.563675 4.458908 18 C 6.539956 5.558511 5.681157 5.176560 5.455492 19 H 5.718210 5.500852 6.359485 4.957438 6.708070 20 H 3.839023 3.274669 3.249569 3.783747 3.747884 21 H 7.388612 6.633979 7.125027 5.954576 7.011991 22 H 6.043732 4.938457 4.562527 5.010751 4.262036 23 H 7.520885 6.412307 6.402440 5.979990 5.981564 24 H 2.442909 3.719050 4.021456 4.911044 5.349128 25 H 2.553558 2.855422 2.646999 4.137120 3.838555 26 C 2.788912 3.887447 4.787187 4.406618 5.902689 27 C 2.731965 3.373354 3.870691 4.157430 4.934950 28 H 5.705841 3.876109 3.386925 3.386235 2.145460 29 H 2.960271 2.153009 1.082009 3.386076 2.134735 30 H 2.912417 2.145768 3.380417 1.081928 3.852689 31 H 3.678662 4.514813 5.459561 4.760147 6.428075 32 H 3.323907 4.708127 5.535527 5.361655 6.741612 33 H 2.984047 3.012274 3.467772 3.565190 4.305526 34 H 2.376375 3.076715 4.386776 3.005445 5.336397 35 H 2.410293 3.925553 5.127856 4.286548 6.320179 36 H 4.960122 3.392857 2.142043 3.853817 1.082517 37 H 4.937890 3.392499 3.853947 2.140236 3.382310 38 H 3.743782 4.358922 4.650651 5.169336 5.640423 39 O 3.465928 4.316993 4.948702 4.942524 6.001959 40 H 4.394116 5.106006 5.615804 5.689920 6.572934 41 O 4.411511 5.047398 6.128929 4.945161 6.966704 42 H 4.448063 5.337998 6.515714 5.260152 7.446235 6 7 8 9 10 6 C 0.000000 7 C 1.388196 0.000000 8 O 4.139760 4.976281 0.000000 9 Si 4.913267 5.649364 1.604704 0.000000 10 H 5.068652 5.402668 2.203130 2.938988 0.000000 11 C 4.839631 5.670809 2.492962 4.040130 2.917888 12 C 5.018920 5.198053 3.689670 4.992393 2.404804 13 C 4.382904 4.952440 2.929224 1.859882 4.129080 14 C 4.869308 5.562017 3.929390 2.857484 5.445392 15 C 4.163886 4.333175 3.590778 2.829587 4.168139 16 C 5.141089 5.635664 5.137942 4.154580 6.504879 17 C 4.473158 4.420122 4.881554 4.135398 5.476040 18 C 4.957932 5.104980 5.531961 4.662448 6.518563 19 H 5.420645 6.294033 4.048498 2.980433 5.810145 20 H 4.241120 4.226954 3.447202 2.940324 3.444668 21 H 5.846910 6.406456 5.987145 5.003846 7.498619 22 H 4.765917 4.386131 5.590116 4.974574 5.852748 23 H 5.556861 5.556655 6.582154 5.745403 7.518957 24 H 6.038416 6.225647 4.081991 5.249403 2.445996 25 H 4.975048 4.857549 4.308313 5.462770 2.842898 26 C 5.583332 6.240061 3.943893 5.491855 3.773671 27 C 5.145826 5.482624 4.338790 5.851924 3.672573 28 H 2.146883 1.082478 5.998750 6.576242 6.462401 29 H 3.853411 3.378565 4.172497 4.939162 3.106172 30 H 2.140823 3.383037 2.497570 3.575477 4.042215 31 H 5.827345 6.583546 4.620414 6.193501 4.783146 32 H 6.586057 7.196383 4.453577 5.883884 3.972196 33 H 4.363699 4.689678 4.454585 5.985632 4.134421 34 H 4.264174 5.286740 2.522910 4.060422 3.608951 35 H 5.653747 6.542529 2.523902 3.838830 3.065316 36 H 3.382938 2.146039 5.768694 6.359944 5.349005 37 H 1.082395 2.146623 4.730476 5.418815 5.959853 38 H 6.056271 6.266814 5.392864 6.880388 4.512906 39 O 6.011663 6.478865 2.591673 1.649327 2.546842 40 H 6.653931 7.051601 3.475908 2.254521 3.411648 41 O 5.967193 6.905603 2.668640 1.641654 4.304604 42 H 6.388120 7.398897 2.806832 2.243795 4.414040 11 12 13 14 15 11 C 0.000000 12 C 2.628505 0.000000 13 C 5.373780 5.984164 0.000000 14 C 6.298395 7.214042 1.396477 0.000000 15 C 5.853511 5.858591 1.398314 2.396436 0.000000 16 C 7.448069 8.153202 2.424678 1.389138 2.770518 17 C 7.072133 6.976450 2.427086 2.774607 1.387448 18 C 7.788267 8.049757 2.802797 2.405018 2.402417 19 H 6.315614 7.590923 2.145502 1.083504 3.380149 20 H 5.502387 5.098971 2.153632 3.384760 1.085620 21 H 8.242523 9.122692 3.403046 2.146394 3.853545 22 H 7.627475 7.174649 3.405499 3.857517 2.145641 23 H 8.783800 8.956501 3.885778 3.387181 3.384550 24 H 2.987274 1.096871 6.448132 7.722219 6.378848 25 H 3.627215 1.088555 6.187756 7.456891 5.812117 26 C 1.526122 2.419390 6.772155 7.746773 7.089274 27 C 2.470352 1.518709 6.861962 7.949290 6.873066 28 H 6.710529 6.218630 5.681262 6.126252 4.989894 29 H 4.578787 2.800897 5.035168 6.266822 4.297752 30 H 3.138015 4.313268 3.772227 4.315822 4.178966 31 H 2.172728 3.392313 7.411587 8.260552 7.801275 32 H 2.156358 2.755967 7.338318 8.363876 7.682192 33 H 2.822747 2.153396 6.749425 7.746809 6.704119 34 H 1.091135 3.402049 5.179500 5.917893 5.756050 35 H 1.088455 3.351142 5.425495 6.302313 6.085471 36 H 6.376797 4.981774 5.767987 6.673692 4.766374 37 H 5.427480 5.951129 4.772042 4.961630 4.723525 38 H 3.429652 2.193999 7.908609 9.022320 7.856503 39 O 4.611595 4.939526 2.861034 4.020658 3.311753 40 H 5.568378 5.812836 3.020102 4.042264 3.402866 41 O 4.720130 6.252718 2.772707 3.054201 4.071923 42 H 4.408500 6.208681 3.653748 3.959523 4.912734 16 17 18 19 20 16 C 0.000000 17 C 2.403471 0.000000 18 C 1.387840 1.389122 0.000000 19 H 2.143881 3.858099 3.384973 0.000000 20 H 3.856071 2.137357 3.380938 4.283336 0.000000 21 H 1.083032 3.385475 2.145216 2.467826 4.939096 22 H 3.385855 1.082916 2.147370 4.941012 2.458065 23 H 2.146199 2.146650 1.082981 4.279436 4.273747 24 H 8.740808 7.574554 8.676647 8.048648 5.566378 25 H 8.256652 6.800987 7.968981 7.969869 4.954920 26 C 8.838135 8.263256 9.069630 7.814023 6.608995 27 C 8.893157 7.939902 8.889480 8.217436 6.249700 28 H 5.972459 4.792934 5.328035 6.887683 4.983425 29 H 6.801589 5.037807 6.270563 6.995609 3.432101 30 H 5.115711 4.997363 5.417474 4.514403 4.279992 31 H 9.327492 8.918862 9.626392 8.252458 7.414135 32 H 9.522802 8.925620 9.775134 8.392991 7.138638 33 H 8.578200 7.643477 8.532134 8.056586 6.165062 34 H 7.014393 6.875099 7.438659 5.873057 5.581923 35 H 7.560476 7.377993 8.033137 6.182728 5.786909 36 H 6.739933 4.849918 5.909175 7.548286 4.238823 37 H 5.112198 4.877261 5.071402 5.400596 5.002969 38 H 9.951008 8.901330 9.896868 9.302597 7.170483 39 O 5.169073 4.638447 5.422716 4.275993 3.008809 40 H 5.083413 4.591876 5.312800 4.322452 3.199414 41 O 4.432777 5.188918 5.334702 2.580245 4.435492 42 H 5.337716 6.080263 6.256974 3.401834 5.172038 21 22 23 24 25 21 H 0.000000 22 H 4.281266 0.000000 23 H 2.472301 2.474137 0.000000 24 H 9.722915 7.785214 9.619011 0.000000 25 H 9.262909 6.835583 8.801593 1.757499 0.000000 26 C 9.653007 8.696104 10.027136 2.684545 3.412525 27 C 9.783929 8.191261 9.776828 2.148616 2.194163 28 H 6.640368 4.630667 5.577609 7.253419 5.811534 29 H 7.830365 4.908551 6.995353 3.545243 2.081870 30 H 5.810454 5.621033 6.277785 5.166837 4.729581 31 H 10.069999 9.384560 10.558078 3.734452 4.296486 32 H 10.355462 9.357681 10.765101 2.567422 3.773800 33 H 9.432695 7.868796 9.356775 3.056826 2.515651 34 H 7.724126 7.495053 8.400491 3.959518 4.276312 35 H 8.318327 8.019051 9.072368 3.406018 4.387630 36 H 7.649148 4.411844 6.306910 5.875704 4.240305 37 H 5.642103 5.255142 5.575035 6.965998 5.986880 38 H 10.853200 9.082499 10.763480 2.504785 2.610978 39 O 6.085202 5.268590 6.466103 4.908458 5.313633 40 H 5.963581 5.205644 6.309536 5.745903 6.106008 41 O 5.000205 6.160679 6.378959 6.429780 6.874679 42 H 5.860406 7.031022 7.302427 6.301977 6.953088 26 27 28 29 30 26 C 0.000000 27 C 1.532332 0.000000 28 H 7.236263 6.441278 0.000000 29 H 4.907019 3.851081 4.270548 0.000000 30 H 4.222431 4.355382 4.276820 4.283309 0.000000 31 H 1.090213 2.189862 7.512093 5.709532 4.457637 32 H 1.092548 2.148109 8.213319 5.485045 5.164955 33 H 2.166049 1.095256 5.584958 3.687712 3.857959 34 H 2.191768 3.050928 6.269447 4.899280 2.394673 35 H 2.207176 3.370085 7.590426 5.334589 3.770514 36 H 6.714688 5.598852 2.474998 2.449441 4.934821 37 H 6.207285 5.926389 2.475790 4.935790 2.460212 38 H 2.181254 1.091020 7.163816 4.484463 5.409515 39 O 5.867813 6.093174 7.430922 4.916079 4.879626 40 H 6.823100 7.018718 7.942979 5.546755 5.654487 41 O 6.228270 6.907829 7.777721 6.526534 4.352586 42 H 5.873921 6.738295 8.313449 6.885386 4.557318 31 32 33 34 35 31 H 0.000000 32 H 1.757919 0.000000 33 H 2.464411 3.049152 0.000000 34 H 2.387087 3.022552 3.027252 0.000000 35 H 2.787036 2.378567 3.870314 1.741184 0.000000 36 H 7.270971 7.495445 5.006693 6.345099 7.246704 37 H 6.301821 7.243773 5.093645 4.679147 6.187571 38 H 2.614207 2.430005 1.760906 4.041253 4.220571 39 O 6.752769 6.020908 6.446290 4.987765 4.312135 40 H 7.711334 6.948527 7.363420 5.917748 5.236299 41 O 6.772328 6.546522 7.065396 4.588997 4.236042 42 H 6.361101 6.100758 6.978577 4.317004 3.753158 36 37 38 39 40 36 H 0.000000 37 H 4.280384 0.000000 38 H 6.169460 6.834796 0.000000 39 O 6.674020 6.692678 6.998354 0.000000 40 H 7.168292 7.303830 7.906475 0.959794 0.000000 41 O 7.870762 6.239304 7.935039 2.727647 3.045781 42 H 8.385582 6.651550 7.728073 3.146443 3.574105 41 42 41 O 0.000000 42 H 0.959640 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3902652 0.2207177 0.1649574 Leave Link 202 at Tue Mar 6 19:25:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2068.2127925593 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033199070 Hartrees. Nuclear repulsion after empirical dispersion term = 2068.2094726524 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3438 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.14D-09 GePol: Maximum weight of points = 0.20467 GePol: Number of points with low weight = 192 GePol: Fraction of low-weight points (<1% of avg) = 5.58% GePol: Cavity surface area = 387.429 Ang**2 GePol: Cavity volume = 491.172 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151180199 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2068.1943546325 Hartrees. Leave Link 301 at Tue Mar 6 19:25:43 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45121 LenP2D= 97768. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.60D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 876 879 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 19:25:45 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 19:25:46 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000001 -0.000014 0.000048 Rot= 1.000000 -0.000016 0.000016 -0.000010 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46678850607 Leave Link 401 at Tue Mar 6 19:25:54 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35459532. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2317. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 1682 613. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2824. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-13 for 1377 1302. E= -1479.00863313237 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00863313237 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=6.12D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.67D-06 CP: 1.00D+00 E= -1479.00865615639 Delta-E= -0.000023024020 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00865615639 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.23D-05 DE=-2.30D-05 OVMax= 2.83D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.09D+00 E= -1479.00865752622 Delta-E= -0.000001369833 Rises=F Damp=F DIIS: error= 8.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00865752622 IErMin= 3 ErrMin= 8.18D-06 ErrMax= 8.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 5.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.317D+00 0.728D+00 Coeff: -0.452D-01 0.317D+00 0.728D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=6.25D-05 DE=-1.37D-06 OVMax= 9.56D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.44D-07 CP: 1.00D+00 1.12D+00 8.07D-01 E= -1479.00865762090 Delta-E= -0.000000094674 Rises=F Damp=F DIIS: error= 5.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00865762090 IErMin= 4 ErrMin= 5.38D-06 ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.112D+00 0.422D+00 0.687D+00 Coeff: 0.207D-02-0.112D+00 0.422D+00 0.687D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=2.46D-05 DE=-9.47D-08 OVMax= 4.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.53D-01 E= -1479.00865767620 Delta-E= -0.000000055304 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00865767620 IErMin= 5 ErrMin= 8.55D-07 ErrMax= 8.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 6.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.574D-01 0.108D+00 0.234D+00 0.712D+00 Coeff: 0.309D-02-0.574D-01 0.108D+00 0.234D+00 0.712D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=6.87D-06 DE=-5.53D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.12D+00 1.03D+00 7.85D-01 8.41D-01 E= -1479.00865767756 Delta-E= -0.000000001356 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00865767756 IErMin= 6 ErrMin= 3.76D-07 ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.137D-01 0.328D-02 0.301D-01 0.310D+00 0.669D+00 Coeff: 0.116D-02-0.137D-01 0.328D-02 0.301D-01 0.310D+00 0.669D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.83D-06 DE=-1.36D-09 OVMax= 3.96D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 1.12D+00 1.03D+00 7.87D-01 8.99D-01 CP: 8.24D-01 E= -1479.00865767761 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00865767761 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04 0.344D-02-0.142D-01-0.222D-01 0.129D-01 0.235D+00 Coeff-Com: 0.785D+00 Coeff: -0.243D-04 0.344D-02-0.142D-01-0.222D-01 0.129D-01 0.235D+00 Coeff: 0.785D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.20D-09 MaxDP=6.22D-07 DE=-4.64D-11 OVMax= 1.55D-06 Error on total polarization charges = 0.00928 SCF Done: E(RM062X) = -1479.00865768 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0036 KE= 1.473736939574D+03 PE=-7.615994039857D+03 EE= 2.595054087973D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.49 (included in total energy above) Leave Link 502 at Tue Mar 6 19:40:47 2018, MaxMem= 3087007744 cpu: 10620.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 19:40:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40306470D+02 Leave Link 801 at Tue Mar 6 19:40:48 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 19:40:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 19:40:49 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 19:40:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 19:40:49 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45121 LenP2D= 97768. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 19:41:11 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 19:41:11 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 19:46:05 2018, MaxMem= 3087007744 cpu: 3524.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.11167746D-01-1.77891765D-01 1.75145950D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005155 -0.000093720 -0.000104872 2 6 -0.000077539 0.000029878 -0.000038582 3 6 -0.000250009 0.000163494 -0.000062763 4 6 0.000014071 -0.000035438 -0.000038303 5 6 -0.000308500 0.000238957 -0.000048329 6 6 -0.000041447 0.000039357 -0.000024929 7 6 -0.000208255 0.000172242 -0.000046529 8 8 -0.000005264 -0.000030653 -0.000126642 9 14 0.000070252 0.000043962 -0.000018793 10 1 0.000003764 -0.000005372 -0.000006490 11 6 0.000016941 -0.000036615 -0.000034633 12 6 0.000021877 -0.000061097 0.000068871 13 6 0.000083128 -0.000039662 0.000029542 14 6 0.000074238 -0.000022784 0.000027665 15 6 0.000121052 -0.000094747 0.000059640 16 6 0.000107617 -0.000068764 0.000051330 17 6 0.000150938 -0.000136082 0.000083393 18 6 0.000148949 -0.000126997 0.000082908 19 1 0.000003378 0.000001942 0.000000422 20 1 0.000011982 -0.000011862 0.000006215 21 1 0.000008038 -0.000004947 0.000004137 22 1 0.000016181 -0.000015735 0.000008912 23 1 0.000014740 -0.000013506 0.000008276 24 1 0.000008561 -0.000002935 0.000008920 25 1 -0.000002676 -0.000007486 0.000011537 26 6 0.000022355 -0.000036052 -0.000001303 27 6 -0.000009637 -0.000075826 0.000062998 28 1 -0.000021799 0.000018910 -0.000003568 29 1 -0.000028685 0.000013662 -0.000005868 30 1 0.000016601 -0.000008422 0.000001212 31 1 0.000000923 -0.000003873 -0.000003081 32 1 0.000005023 0.000000160 0.000001367 33 1 -0.000005877 -0.000008223 0.000003561 34 1 0.000000169 -0.000003212 -0.000003659 35 1 0.000002849 -0.000003084 -0.000003981 36 1 -0.000042008 0.000022584 -0.000008937 37 1 0.000005561 0.000002058 -0.000002439 38 1 -0.000000551 -0.000007280 0.000009944 39 8 0.000071502 0.000068907 0.000066372 40 1 0.000012335 0.000001232 0.000010483 41 8 -0.000012278 0.000126495 -0.000022062 42 1 -0.000003653 0.000010533 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308500 RMS 0.000068983 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 19:46:05 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt332 Step number 1 out of a maximum of 300 Point Number: 332 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455386 -0.341728 -1.314717 2 6 1.476824 -0.359280 0.515096 3 6 2.217695 0.571064 1.240160 4 6 0.744205 -1.321881 1.207960 5 6 2.230701 0.536554 2.628330 6 6 0.780521 -1.374714 2.592965 7 6 1.523309 -0.444418 3.307042 8 8 -0.330422 -0.554864 -1.309760 9 14 -1.622793 0.396373 -1.309280 10 1 1.208325 0.900636 -1.916026 11 6 1.526926 -1.990439 -2.148953 12 6 3.330854 -0.171970 -1.558995 13 6 -2.228677 0.910677 0.372254 14 6 -3.420882 0.422700 0.911396 15 6 -1.478066 1.807050 1.139313 16 6 -3.850753 0.817296 2.172034 17 6 -1.899388 2.201648 2.400975 18 6 -3.089956 1.706668 2.917891 19 1 -4.020226 -0.269100 0.331586 20 1 -0.547716 2.204253 0.745297 21 1 -4.780285 0.431765 2.572404 22 1 -1.302135 2.894509 2.980578 23 1 -3.423790 2.015265 3.900831 24 1 3.471423 0.238573 -2.566377 25 1 3.820740 0.509034 -0.865310 26 6 2.968994 -2.395561 -2.441124 27 6 3.878939 -1.587482 -1.509968 28 1 1.541720 -0.477782 4.388849 29 1 2.775027 1.344934 0.729035 30 1 0.127318 -2.021300 0.659478 31 1 3.108609 -3.470106 -2.321024 32 1 3.219425 -2.149183 -3.475650 33 1 3.810073 -1.978310 -0.489136 34 1 1.028829 -2.674953 -1.460539 35 1 0.892327 -1.936914 -3.031649 36 1 2.797878 1.277254 3.177434 37 1 0.214631 -2.135177 3.115501 38 1 4.924086 -1.658505 -1.814840 39 8 -1.183847 1.740302 -2.158669 40 1 -1.811067 2.466412 -2.182411 41 8 -2.903674 -0.370289 -1.992362 42 1 -2.715765 -0.946649 -2.736277 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.85011 # OF POINTS ALONG THE PATH = 332 # OF STEPS = 1 Calculating another point on the path. Point Number333 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 19:46:05 2018, MaxMem= 3087007744 cpu: 1.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455414 -0.342510 -1.315591 2 6 0 1.475116 -0.358706 0.514166 3 6 0 2.212518 0.574606 1.238940 4 6 0 0.744504 -1.322661 1.207219 5 6 0 2.224158 0.541629 2.627160 6 6 0 0.779599 -1.373956 2.592325 7 6 0 1.518985 -0.440755 3.306169 8 8 0 -0.330465 -0.555392 -1.311776 9 14 0 -1.622160 0.396797 -1.309445 10 1 0 1.209161 0.899548 -1.917814 11 6 0 1.527283 -1.991227 -2.149675 12 6 0 3.331301 -0.173285 -1.557521 13 6 0 -2.226923 0.909851 0.372907 14 6 0 -3.419294 0.422187 0.911974 15 6 0 -1.475500 1.805013 1.140588 16 6 0 -3.848475 0.815829 2.173146 17 6 0 -1.896189 2.198738 2.402738 18 6 0 -3.086860 1.703988 2.919613 19 1 0 -4.019307 -0.268634 0.331688 20 1 0 -0.544921 2.201837 0.746752 21 1 0 -4.778119 0.430506 2.573453 22 1 0 -1.298252 2.890624 2.982805 23 1 0 -3.420159 2.011841 3.902968 24 1 0 3.473641 0.237922 -2.564375 25 1 0 3.820358 0.506894 -0.862421 26 6 0 2.969475 -2.396334 -2.441120 27 6 0 3.878725 -1.589080 -1.508602 28 1 0 1.536373 -0.472931 4.388028 29 1 0 2.768181 1.349467 0.727428 30 1 0 0.130160 -2.024447 0.658865 31 1 0 3.108850 -3.470996 -2.321763 32 1 0 3.220718 -2.149157 -3.475261 33 1 0 3.808525 -1.980390 -0.488040 34 1 0 1.028887 -2.675749 -1.461477 35 1 0 0.893048 -1.937715 -3.032631 36 1 0 2.788601 1.284545 3.176082 37 1 0 0.215384 -2.135498 3.115104 38 1 0 4.924193 -1.660374 -1.812312 39 8 0 -1.182628 1.741335 -2.157586 40 1 0 -1.809095 2.468132 -2.179860 41 8 0 -2.903902 -0.368248 -1.992713 42 1 0 -2.716648 -0.944200 -2.737109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829935 0.000000 3 C 2.817789 1.392885 0.000000 4 C 2.798332 1.394032 2.399102 0.000000 5 C 4.113144 2.415866 1.388660 2.771495 0.000000 6 C 4.097855 2.415206 2.771606 1.386499 2.399465 7 C 4.623241 2.793553 2.405281 2.404822 1.386867 8 O 1.798526 2.575436 3.774892 2.844222 4.821283 9 Si 3.165134 3.672800 4.607671 3.858916 5.505633 10 H 1.402148 2.751084 3.328274 3.862635 4.670665 11 C 1.849088 3.124723 4.305317 3.511191 5.451527 12 C 1.898979 2.787775 3.103419 3.956813 4.387302 13 C 4.240169 3.915902 4.535531 3.809143 5.002936 14 C 5.413833 4.972253 5.643354 4.524255 5.899549 15 C 4.385764 3.712172 3.889093 3.836040 4.182523 16 C 6.453237 5.698454 6.137309 5.157676 6.095751 17 C 5.614014 4.633889 4.568775 4.561007 4.446755 18 C 6.538911 5.554504 5.673056 5.174191 5.444586 19 H 5.717652 5.498190 6.353722 4.956957 6.701236 20 H 3.837746 3.269714 3.239382 3.781102 3.736311 21 H 7.387771 6.630722 7.118335 5.953114 7.003365 22 H 6.042520 4.933954 4.553077 5.007728 4.248721 23 H 7.519809 6.408369 6.394508 5.977490 5.970554 24 H 2.443277 3.718532 4.021069 4.910044 5.348409 25 H 2.553392 2.853842 2.646781 4.134194 3.837477 26 C 2.788798 3.888284 4.789813 4.406092 5.905471 27 C 2.731964 3.373832 3.873857 4.155719 4.937817 28 H 5.705684 3.876030 3.386925 3.386243 2.145469 29 H 2.959741 2.152986 1.082042 3.386109 2.134840 30 H 2.912677 2.145819 3.380499 1.081949 3.852760 31 H 3.678812 4.516406 5.463415 4.760167 6.432393 32 H 3.323319 4.708329 5.537061 5.361003 6.743367 33 H 2.984062 3.013150 3.472420 3.562967 4.309904 34 H 2.376386 3.077494 4.388398 3.005604 5.338271 35 H 2.410220 3.925791 5.128262 4.286804 6.320778 36 H 4.959821 3.392833 2.142057 3.853865 1.082514 37 H 4.937969 3.392461 3.853984 2.140256 3.382347 38 H 3.743785 4.359239 4.653864 5.167341 5.643396 39 O 3.465636 4.314167 4.942131 4.942047 5.994938 40 H 4.393596 5.102434 5.607763 5.688874 6.563991 41 O 4.411665 5.045824 6.124566 4.945841 6.961903 42 H 4.448465 5.337085 6.512481 5.261229 7.442757 6 7 8 9 10 6 C 0.000000 7 C 1.388211 0.000000 8 O 4.140567 4.975844 0.000000 9 Si 4.912008 5.645544 1.604726 0.000000 10 H 5.068994 5.402074 2.203310 2.939260 0.000000 11 C 4.840105 5.671884 2.492975 4.040747 2.917454 12 C 5.017371 5.197259 3.689841 4.992326 2.405049 13 C 4.379585 4.945704 2.929445 1.859911 4.129671 14 C 4.866252 5.555487 3.929580 2.857453 5.445931 15 C 4.159189 4.324367 3.591199 2.829707 4.169064 16 C 5.137114 5.627821 5.138223 4.154577 6.505586 17 C 4.467654 4.409821 4.882043 4.135503 5.477067 18 C 4.952814 5.095405 5.532375 4.662513 6.519480 19 H 5.418644 6.288866 4.048551 2.980340 5.810489 20 H 4.236365 4.218247 3.447585 2.940503 3.445674 21 H 5.843344 6.399179 5.987373 5.003810 7.499267 22 H 4.759893 4.374868 5.590624 4.974686 5.853851 23 H 5.551520 5.546759 6.582587 5.745469 7.519927 24 H 6.037182 6.224513 4.082838 5.250455 2.446152 25 H 4.971829 4.855048 4.308097 5.461955 2.843657 26 C 5.583582 6.241758 3.943867 5.492302 3.772982 27 C 5.144751 5.483524 4.338724 5.851761 3.672505 28 H 2.146882 1.082477 5.998304 6.572211 6.461766 29 H 3.853483 3.378652 4.169945 4.932699 3.103269 30 H 2.140835 3.383066 2.500745 3.578728 4.043917 31 H 5.828486 6.586627 4.620574 6.194115 4.782640 32 H 6.586015 7.197383 4.453274 5.884395 3.970718 33 H 4.362431 4.691321 4.454256 5.984820 4.134609 34 H 4.264987 5.288274 2.523125 4.060998 3.608807 35 H 5.654275 6.543170 2.523715 3.839998 3.064768 36 H 3.382971 2.146045 5.766699 6.353177 5.347021 37 H 1.082397 2.146634 4.732014 5.419014 5.960651 38 H 6.054793 6.267516 5.392860 6.880375 4.512847 39 O 6.009744 6.474013 2.591628 1.649338 2.546910 40 H 6.651069 7.045158 3.475862 2.254550 3.411597 41 O 5.966758 6.902560 2.668572 1.641649 4.304672 42 H 6.388372 7.396976 2.806531 2.243747 4.413912 11 12 13 14 15 11 C 0.000000 12 C 2.628695 0.000000 13 C 5.373429 5.982775 0.000000 14 C 6.298166 7.212734 1.396480 0.000000 15 C 5.852690 5.856517 1.398316 2.396415 0.000000 16 C 7.447491 8.151406 2.424693 1.389138 2.770500 17 C 7.071098 6.974009 2.427104 2.774592 1.387451 18 C 7.787337 8.047464 2.802831 2.405024 2.402419 19 H 6.315786 7.590101 2.145498 1.083504 3.380130 20 H 5.501373 5.096663 2.153630 3.384741 1.085612 21 H 8.242016 9.120977 3.403054 2.146390 3.853526 22 H 7.626170 7.171811 3.405505 3.857505 2.145631 23 H 8.782723 8.953990 3.885811 3.387188 3.384556 24 H 2.988208 1.096863 6.447910 7.722144 6.377815 25 H 3.627096 1.088570 6.185307 7.454409 5.808896 26 C 1.526096 2.419424 6.771423 7.746204 7.087860 27 C 2.470218 1.518730 6.860296 7.947671 6.870647 28 H 6.711696 6.217806 5.674124 6.119055 4.980590 29 H 4.580151 2.803011 5.026929 6.259293 4.288012 30 H 3.137029 4.311203 3.774615 4.318416 4.180307 31 H 2.172713 3.392410 7.411041 8.260181 7.800026 32 H 2.156349 2.755726 7.337760 8.363576 7.680885 33 H 2.822271 2.153406 6.746952 7.744275 6.700942 34 H 1.091140 3.401862 5.178975 5.917499 5.754991 35 H 1.088453 3.351752 5.425913 6.302804 6.085539 36 H 6.378502 4.982649 5.757923 6.663919 4.753597 37 H 5.427687 5.949172 4.770604 4.960486 4.720744 38 H 3.429616 2.194004 7.906939 9.020674 7.853954 39 O 4.612559 4.939778 2.860998 4.020575 3.311764 40 H 5.569400 5.812751 3.019840 4.042037 3.402409 41 O 4.721663 6.253413 2.772723 3.054116 4.071974 42 H 4.410476 6.209946 3.653701 3.959360 4.912754 16 17 18 19 20 16 C 0.000000 17 C 2.403450 0.000000 18 C 1.387839 1.389113 0.000000 19 H 2.143878 3.858083 3.384974 0.000000 20 H 3.856046 2.137340 3.380922 4.283323 0.000000 21 H 1.083032 3.385456 2.145214 2.467814 4.939071 22 H 3.385847 1.082919 2.147374 4.940999 2.458022 23 H 2.146202 2.146650 1.082981 4.279437 4.273733 24 H 8.740221 7.573116 8.675462 8.049102 5.565012 25 H 8.253551 6.797242 7.965329 7.967916 4.951558 26 C 8.837075 8.261498 9.068037 7.814003 6.607321 27 C 8.890921 7.936988 8.886662 8.216395 6.247104 28 H 5.963489 4.781389 5.316908 6.881948 4.974441 29 H 6.793748 5.028347 6.262018 6.988909 3.421045 30 H 5.117593 4.998248 5.418619 4.517522 4.280763 31 H 9.326599 8.917242 9.624931 8.252669 7.412614 32 H 9.522035 8.924002 9.773775 8.393282 7.136987 33 H 8.574987 7.639730 8.528369 8.054627 6.161836 34 H 7.013577 6.873780 7.437434 5.873151 5.580680 35 H 7.560699 7.377894 8.033111 6.183502 5.786828 36 H 6.728771 4.835398 5.895995 7.539930 4.225569 37 H 5.110045 4.873583 5.068006 5.400480 4.999962 38 H 9.948626 8.898146 9.893786 9.301605 7.167753 39 O 5.168999 4.638420 5.422679 4.275887 3.008972 40 H 5.083093 4.591335 5.312365 4.322359 3.199079 41 O 4.432679 5.188920 5.334659 2.580095 4.435628 42 H 5.337541 6.080234 6.256873 3.401592 5.172159 21 22 23 24 25 21 H 0.000000 22 H 4.281265 0.000000 23 H 2.472304 2.474156 0.000000 24 H 9.722444 7.783251 9.617577 0.000000 25 H 9.259853 6.831405 8.797663 1.757614 0.000000 26 C 9.652057 8.693929 10.025312 2.684899 3.412481 27 C 9.781761 8.187892 9.773711 2.148648 2.194097 28 H 6.631870 4.617711 5.565661 7.252188 5.808946 29 H 7.822976 4.898752 6.987012 3.545303 2.084376 30 H 5.812371 5.621298 6.278582 5.165893 4.726474 31 H 10.069218 9.382494 10.556360 3.734703 4.296456 32 H 10.354854 9.355592 10.763522 2.567456 3.773740 33 H 9.429509 7.864650 9.352686 3.056832 2.515329 34 H 7.723393 7.493446 8.399094 3.960137 4.275558 35 H 8.318581 8.018736 9.072226 3.407656 4.388060 36 H 7.638574 4.395363 6.293332 5.875164 4.240137 37 H 5.640287 5.250762 5.571205 6.964614 5.983208 38 H 10.850879 9.078742 10.760009 2.504641 2.611091 39 O 6.085110 5.268573 6.466068 4.909844 5.313301 40 H 5.963305 5.205052 6.309082 5.747085 6.105149 41 O 5.000057 6.160694 6.378903 6.431741 6.874526 42 H 5.860167 7.031013 7.302310 6.304516 6.953602 26 27 28 29 30 26 C 0.000000 27 C 1.532314 0.000000 28 H 7.238130 6.442255 0.000000 29 H 4.910320 3.855929 4.270653 0.000000 30 H 4.220180 4.351918 4.276832 4.283357 0.000000 31 H 1.090215 2.189874 7.515476 5.714060 4.455248 32 H 1.092551 2.148117 8.214503 5.487053 5.163148 33 H 2.165996 1.095261 5.586694 3.694269 3.853272 34 H 2.191725 3.050352 6.271097 4.900899 2.393272 35 H 2.207208 3.370234 7.591155 5.334766 3.770499 36 H 6.718225 5.602888 2.474998 2.449600 4.934888 37 H 6.206825 5.924297 2.475778 4.935863 2.460225 38 H 2.181274 1.091020 7.164605 4.489744 5.405739 39 O 5.868617 6.093450 7.425699 4.907724 4.882308 40 H 6.823930 7.018750 7.935941 5.536713 5.657061 41 O 6.229829 6.908605 7.774372 6.520908 4.356535 42 H 5.876079 6.739736 8.311309 6.880935 4.561128 31 32 33 34 35 31 H 0.000000 32 H 1.757933 0.000000 33 H 2.464547 3.049178 0.000000 34 H 2.387207 3.022706 3.026135 0.000000 35 H 2.786765 2.378797 3.869983 1.741170 0.000000 36 H 7.276265 7.497826 5.012568 6.347242 7.247358 37 H 6.302002 7.243282 5.090911 4.679610 6.188133 38 H 2.614070 2.430254 1.760914 4.040728 4.220927 39 O 6.753675 6.021765 6.445947 4.988587 4.313878 40 H 7.712299 6.949565 7.362694 5.918592 5.238347 41 O 6.774105 6.548325 7.065389 4.590599 4.238099 42 H 6.363461 6.103205 6.979247 4.319089 3.755571 36 37 38 39 40 36 H 0.000000 37 H 4.280404 0.000000 38 H 6.173927 6.832134 0.000000 39 O 6.665383 6.692199 6.998864 0.000000 40 H 7.157220 7.302641 7.906758 0.959787 0.000000 41 O 7.864653 6.240425 7.936070 2.727694 3.046092 42 H 8.380985 6.653150 7.729851 3.146612 3.574659 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3904680 0.2208376 0.1650588 Leave Link 202 at Tue Mar 6 19:46:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2068.5198683124 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033203395 Hartrees. Nuclear repulsion after empirical dispersion term = 2068.5165479729 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3436 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.96D-11 GePol: Maximum weight of points = 0.20465 GePol: Number of points with low weight = 191 GePol: Fraction of low-weight points (<1% of avg) = 5.56% GePol: Cavity surface area = 387.212 Ang**2 GePol: Cavity volume = 491.136 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151136500 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2068.5014343229 Hartrees. Leave Link 301 at Tue Mar 6 19:46:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45123 LenP2D= 97782. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.59D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 876 879 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 19:46:09 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 19:46:09 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 -0.000016 0.000049 Rot= 1.000000 -0.000016 0.000015 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46678121733 Leave Link 401 at Tue Mar 6 19:46:18 2018, MaxMem= 3087007744 cpu: 102.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35418288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 6.63D-15 for 1795 194. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2713. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-14 for 1342 1300. E= -1479.00865869563 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00865869563 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=9.69D-06 MaxDP=6.03D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.66D-06 CP: 1.00D+00 E= -1479.00868170927 Delta-E= -0.000023013638 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00868170927 IErMin= 2 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.25D-05 DE=-2.30D-05 OVMax= 2.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.09D+00 E= -1479.00868307320 Delta-E= -0.000001363936 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00868307320 IErMin= 3 ErrMin= 8.13D-06 ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.319D+00 0.726D+00 Coeff: -0.452D-01 0.319D+00 0.726D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=6.21D-05 DE=-1.36D-06 OVMax= 9.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 1.12D+00 8.07D-01 E= -1479.00868316864 Delta-E= -0.000000095441 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00868316864 IErMin= 4 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.112D+00 0.420D+00 0.690D+00 Coeff: 0.210D-02-0.112D+00 0.420D+00 0.690D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=2.44D-05 DE=-9.54D-08 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.67D-07 CP: 1.00D+00 1.12D+00 1.00D+00 7.56D-01 E= -1479.00868322339 Delta-E= -0.000000054744 Rises=F Damp=F DIIS: error= 8.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00868322339 IErMin= 5 ErrMin= 8.64D-07 ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.577D-01 0.110D+00 0.237D+00 0.708D+00 Coeff: 0.308D-02-0.577D-01 0.110D+00 0.237D+00 0.708D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.80D-08 MaxDP=6.87D-06 DE=-5.47D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.11D+00 1.02D+00 7.87D-01 8.39D-01 E= -1479.00868322479 Delta-E= -0.000000001400 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00868322479 IErMin= 6 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.137D-01 0.307D-02 0.298D-01 0.309D+00 0.671D+00 Coeff: 0.115D-02-0.137D-01 0.307D-02 0.298D-01 0.309D+00 0.671D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.79D-06 DE=-1.40D-09 OVMax= 4.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.89D-01 8.98D-01 CP: 8.24D-01 E= -1479.00868322502 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00868322502 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.343D-02-0.142D-01-0.224D-01 0.141D-01 0.236D+00 Coeff-Com: 0.783D+00 Coeff: -0.215D-04 0.343D-02-0.142D-01-0.224D-01 0.141D-01 0.236D+00 Coeff: 0.783D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=6.10D-07 DE=-2.27D-10 OVMax= 1.53D-06 Error on total polarization charges = 0.00928 SCF Done: E(RM062X) = -1479.00868323 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473736857901D+03 PE=-7.616608127123D+03 EE= 2.595361151673D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 10544.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.40023148D+02 Leave Link 801 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 20:01:02 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 20:01:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45123 LenP2D= 97782. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 20:01:25 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 20:01:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 20:06:19 2018, MaxMem= 3087007744 cpu: 3525.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.11448349D-01-1.78169541D-01 1.75715311D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002696 -0.000091711 -0.000104408 2 6 -0.000077435 0.000029804 -0.000038547 3 6 -0.000245491 0.000159148 -0.000063268 4 6 0.000014209 -0.000035998 -0.000038604 5 6 -0.000299010 0.000229113 -0.000050515 6 6 -0.000035841 0.000037492 -0.000024103 7 6 -0.000199798 0.000164797 -0.000048088 8 8 -0.000006603 -0.000030043 -0.000126295 9 14 0.000069209 0.000044004 -0.000017476 10 1 0.000003711 -0.000005519 -0.000006484 11 6 0.000016876 -0.000036751 -0.000033061 12 6 0.000020436 -0.000059483 0.000067516 13 6 0.000081056 -0.000039644 0.000029353 14 6 0.000073445 -0.000025663 0.000028286 15 6 0.000115250 -0.000089545 0.000057971 16 6 0.000104708 -0.000070700 0.000050360 17 6 0.000143307 -0.000130288 0.000080332 18 6 0.000141931 -0.000123411 0.000080481 19 1 0.000003322 0.000001115 0.000000375 20 1 0.000011915 -0.000010930 0.000005974 21 1 0.000007815 -0.000005425 0.000004109 22 1 0.000015376 -0.000014669 0.000008613 23 1 0.000014002 -0.000013123 0.000007945 24 1 0.000008291 -0.000003112 0.000008966 25 1 -0.000002908 -0.000007073 0.000011191 26 6 0.000022626 -0.000036023 0.000001273 27 6 -0.000009769 -0.000073880 0.000064119 28 1 -0.000020515 0.000018160 -0.000003360 29 1 -0.000027852 0.000013808 -0.000006216 30 1 0.000018174 -0.000005229 0.000003152 31 1 0.000000991 -0.000003898 -0.000002718 32 1 0.000005026 -0.000000019 0.000001656 33 1 -0.000005906 -0.000007718 0.000003478 34 1 0.000000164 -0.000003113 -0.000003550 35 1 0.000002940 -0.000003184 -0.000003848 36 1 -0.000039220 0.000025032 -0.000007050 37 1 0.000006586 0.000002806 -0.000002638 38 1 -0.000000880 -0.000007075 0.000010065 39 8 0.000074521 0.000064342 0.000067916 40 1 0.000008646 0.000005728 0.000010595 41 8 -0.000012375 0.000127325 -0.000021571 42 1 -0.000003624 0.000010555 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299010 RMS 0.000067078 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 20:06:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt333 Step number 1 out of a maximum of 300 Point Number: 333 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455414 -0.342510 -1.315591 2 6 1.475116 -0.358706 0.514166 3 6 2.212518 0.574606 1.238940 4 6 0.744504 -1.322661 1.207219 5 6 2.224158 0.541629 2.627160 6 6 0.779599 -1.373956 2.592325 7 6 1.518985 -0.440755 3.306169 8 8 -0.330465 -0.555392 -1.311776 9 14 -1.622160 0.396797 -1.309445 10 1 1.209161 0.899548 -1.917814 11 6 1.527283 -1.991227 -2.149675 12 6 3.331301 -0.173285 -1.557521 13 6 -2.226923 0.909851 0.372907 14 6 -3.419294 0.422187 0.911974 15 6 -1.475500 1.805013 1.140588 16 6 -3.848475 0.815829 2.173146 17 6 -1.896189 2.198738 2.402738 18 6 -3.086860 1.703988 2.919613 19 1 -4.019307 -0.268634 0.331688 20 1 -0.544921 2.201837 0.746752 21 1 -4.778119 0.430506 2.573453 22 1 -1.298252 2.890624 2.982805 23 1 -3.420159 2.011841 3.902968 24 1 3.473641 0.237922 -2.564375 25 1 3.820358 0.506894 -0.862421 26 6 2.969475 -2.396334 -2.441120 27 6 3.878725 -1.589080 -1.508602 28 1 1.536373 -0.472931 4.388028 29 1 2.768181 1.349467 0.727428 30 1 0.130160 -2.024447 0.658865 31 1 3.108850 -3.470996 -2.321763 32 1 3.220718 -2.149157 -3.475261 33 1 3.808525 -1.980390 -0.488040 34 1 1.028887 -2.675749 -1.461477 35 1 0.893048 -1.937715 -3.032631 36 1 2.788601 1.284545 3.176082 37 1 0.215384 -2.135498 3.115104 38 1 4.924193 -1.660374 -1.812312 39 8 -1.182628 1.741335 -2.157586 40 1 -1.809095 2.468132 -2.179860 41 8 -2.903902 -0.368248 -1.992713 42 1 -2.716648 -0.944200 -2.737109 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 36.96162 # OF POINTS ALONG THE PATH = 333 # OF STEPS = 1 Calculating another point on the path. Point Number334 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 20:06:19 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455420 -0.343300 -1.316489 2 6 0 1.473378 -0.358108 0.513210 3 6 0 2.207303 0.578173 1.237672 4 6 0 0.744831 -1.323433 1.206475 5 6 0 2.217648 0.546701 2.625938 6 6 0 0.778767 -1.373218 2.591675 7 6 0 1.514754 -0.437120 3.305261 8 8 0 -0.330525 -0.555934 -1.313846 9 14 0 -1.621521 0.397236 -1.309602 10 1 0 1.209985 0.898435 -1.919660 11 6 0 1.527650 -1.992040 -2.150384 12 6 0 3.331729 -0.174604 -1.556034 13 6 0 -2.225163 0.909007 0.373577 14 6 0 -3.417669 0.421593 0.912580 15 6 0 -1.472989 1.803025 1.141861 16 6 0 -3.846186 0.814276 2.174277 17 6 0 -1.893080 2.195888 2.404483 18 6 0 -3.083819 1.701296 2.921330 19 1 0 -4.018305 -0.268296 0.331832 20 1 0 -0.542180 2.199483 0.748214 21 1 0 -4.775915 0.429104 2.574531 22 1 0 -1.294500 2.886843 2.985001 23 1 0 -3.416604 2.008406 3.905091 24 1 0 3.475856 0.237232 -2.562368 25 1 0 3.819920 0.504787 -0.859535 26 6 0 2.969976 -2.397132 -2.441055 27 6 0 3.878500 -1.590675 -1.507169 28 1 0 1.531166 -0.468130 4.387170 29 1 0 2.761262 1.354034 0.725755 30 1 0 0.133024 -2.027567 0.658279 31 1 0 3.109115 -3.471904 -2.322415 32 1 0 3.222057 -2.149176 -3.474807 33 1 0 3.806940 -1.982442 -0.486872 34 1 0 1.028937 -2.676559 -1.462403 35 1 0 0.893804 -1.938562 -3.033620 36 1 0 2.779334 1.291864 3.174665 37 1 0 0.216270 -2.135847 3.114716 38 1 0 4.924294 -1.662244 -1.809688 39 8 0 -1.181379 1.742405 -2.156448 40 1 0 -1.807028 2.469972 -2.177094 41 8 0 -2.904144 -0.366140 -1.993070 42 1 0 -2.717560 -0.941667 -2.737963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829847 0.000000 3 C 2.817478 1.392879 0.000000 4 C 2.798383 1.394005 2.399146 0.000000 5 C 4.112886 2.415831 1.388661 2.771546 0.000000 6 C 4.097846 2.415151 2.771635 1.386510 2.399509 7 C 4.623083 2.793475 2.405279 2.404836 1.386883 8 O 1.798560 2.575138 3.773196 2.845604 4.819843 9 Si 3.164807 3.670366 4.602307 3.858881 5.500003 10 H 1.402127 2.750842 3.326554 3.863391 4.669215 11 C 1.849038 3.125287 4.306605 3.511174 5.452941 12 C 1.899046 2.787277 3.104159 3.955162 4.387522 13 C 4.239255 3.912069 4.528009 3.807673 4.994294 14 C 5.413022 4.968881 5.636534 4.523041 5.891354 15 C 4.384721 3.707664 3.879947 3.833750 4.171527 16 C 6.452322 5.694856 6.130065 5.155956 6.086516 17 C 5.612981 4.629562 4.559779 4.558445 4.434743 18 C 6.537903 5.550516 5.664986 5.171873 5.433774 19 H 5.717015 5.495412 6.347854 4.956388 6.694346 20 H 3.836555 3.264808 3.229222 3.778537 3.724807 21 H 7.386893 6.627399 7.111592 5.951605 6.994741 22 H 6.041416 4.929564 4.543758 5.004843 4.235608 23 H 7.518779 6.404465 6.386628 5.975050 5.959666 24 H 2.443644 3.718001 4.020668 4.909007 5.347652 25 H 2.553217 2.852239 2.646544 4.131217 3.836346 26 C 2.788683 3.889101 4.792405 4.405516 5.908178 27 C 2.731962 3.374279 3.876977 4.153933 4.940585 28 H 5.705528 3.875953 3.386923 3.386250 2.145478 29 H 2.959211 2.152963 1.082077 3.386136 2.134947 30 H 2.912936 2.145854 3.380564 1.081957 3.852817 31 H 3.678961 4.517979 5.467230 4.760129 6.436622 32 H 3.322730 4.708512 5.538558 5.360308 6.745049 33 H 2.984074 3.013990 3.477016 3.560649 4.314162 34 H 2.376400 3.078278 4.390015 3.005757 5.340129 35 H 2.410147 3.926034 5.128661 4.287071 6.321368 36 H 4.959534 3.392826 2.142082 3.853927 1.082525 37 H 4.938046 3.392420 3.854012 2.140275 3.382378 38 H 3.743788 4.359523 4.657028 5.165263 5.646250 39 O 3.465315 4.311260 4.935448 4.941548 5.987847 40 H 4.393029 5.098709 5.599499 5.687745 6.554854 41 O 4.411811 5.044225 6.120155 4.946566 6.957102 42 H 4.448864 5.336162 6.509213 5.262365 7.439284 6 7 8 9 10 6 C 0.000000 7 C 1.388222 0.000000 8 O 4.141446 4.975472 0.000000 9 Si 4.910789 5.641748 1.604750 0.000000 10 H 5.069369 5.401518 2.203491 2.939523 0.000000 11 C 4.840547 5.672919 2.492992 4.041390 2.917018 12 C 5.015754 5.196393 3.690009 4.992235 2.405292 13 C 4.376312 4.939009 2.929693 1.859941 4.130289 14 C 4.863207 5.548973 3.929758 2.857418 5.446481 15 C 4.154622 4.315687 3.591714 2.829836 4.170077 16 C 5.133180 5.620035 5.138516 4.154572 6.506325 17 C 4.462323 4.399712 4.882630 4.135615 5.478194 18 C 4.947815 5.085971 5.532850 4.662581 6.520469 19 H 5.416608 6.283671 4.048545 2.980237 5.810809 20 H 4.231719 4.209649 3.448074 2.940693 3.446790 21 H 5.839790 6.391934 5.987593 5.003769 7.499935 22 H 4.754078 4.363852 5.591248 4.974806 5.855076 23 H 5.546312 5.537029 6.583086 5.745538 7.520977 24 H 6.035893 6.223323 4.083682 5.251503 2.446310 25 H 4.968537 4.852474 4.307867 5.461081 2.844395 26 C 5.583742 6.243354 3.943845 5.492770 3.772291 27 C 5.143555 5.484292 4.338658 5.851585 3.672436 28 H 2.146879 1.082478 5.997932 6.568219 6.461174 29 H 3.853550 3.378737 4.167385 4.926147 3.100364 30 H 2.140836 3.383077 2.503968 3.581990 4.045628 31 H 5.829519 6.589586 4.620737 6.194752 4.782130 32 H 6.585893 7.198288 4.452978 5.884945 3.969238 33 H 4.361013 4.692804 4.453922 5.983973 4.134792 34 H 4.265775 5.289776 2.523342 4.061588 3.608663 35 H 5.654803 6.543800 2.523542 3.841231 3.064217 36 H 3.383017 2.146067 5.764747 6.346379 5.345072 37 H 1.082394 2.146635 4.733632 5.419278 5.961483 38 H 6.053175 6.268061 5.392857 6.880352 4.512789 39 O 6.007824 6.469136 2.591582 1.649349 2.546954 40 H 6.648128 7.038582 3.475826 2.254593 3.411505 41 O 5.966400 6.899565 2.668498 1.641644 4.304718 42 H 6.388707 7.395106 2.806214 2.243698 4.413751 11 12 13 14 15 11 C 0.000000 12 C 2.628884 0.000000 13 C 5.373086 5.981359 0.000000 14 C 6.297901 7.211372 1.396485 0.000000 15 C 5.851942 5.854482 1.398318 2.396395 0.000000 16 C 7.446893 8.149574 2.424708 1.389138 2.770482 17 C 7.070145 6.971625 2.427122 2.774576 1.387455 18 C 7.786441 8.045187 2.802866 2.405030 2.402422 19 H 6.315877 7.589191 2.145494 1.083503 3.380112 20 H 5.500449 5.094410 2.153627 3.384723 1.085606 21 H 8.241462 9.119206 3.403064 2.146385 3.853508 22 H 7.624973 7.169062 3.405511 3.857491 2.145620 23 H 8.781685 8.951503 3.885846 3.387196 3.384562 24 H 2.989130 1.096854 6.447687 7.722043 6.376840 25 H 3.626974 1.088583 6.182797 7.451846 5.805677 26 C 1.526072 2.419454 6.770685 7.745586 7.086504 27 C 2.470084 1.518751 6.858594 7.945973 6.868259 28 H 6.712819 6.216901 5.667049 6.111903 4.971431 29 H 4.581506 2.805126 5.018616 6.251683 4.278272 30 H 3.136054 4.309103 3.776979 4.320934 4.181694 31 H 2.172700 3.392504 7.410484 8.259747 7.798831 32 H 2.156341 2.755477 7.337217 8.363253 7.679647 33 H 2.821795 2.153419 6.744413 7.741629 6.697774 34 H 1.091145 3.401675 5.178444 5.917043 5.753999 35 H 1.088451 3.352355 5.426379 6.303303 6.085706 36 H 6.380196 4.983491 5.747840 6.654115 4.740868 37 H 5.427861 5.947139 4.769232 4.959376 4.718100 38 H 3.429582 2.194009 7.905233 9.018951 7.851430 39 O 4.613562 4.939996 2.860954 4.020507 3.311729 40 H 5.570488 5.812600 3.019498 4.041796 3.401744 41 O 4.723250 6.254102 2.772730 3.054019 4.072011 42 H 4.412520 6.211218 3.653646 3.959179 4.912772 16 17 18 19 20 16 C 0.000000 17 C 2.403428 0.000000 18 C 1.387839 1.389104 0.000000 19 H 2.143873 3.858065 3.384975 0.000000 20 H 3.856022 2.137328 3.380909 4.283311 0.000000 21 H 1.083032 3.385436 2.145212 2.467801 4.939047 22 H 3.385839 1.082921 2.147379 4.940984 2.457980 23 H 2.146206 2.146648 1.082981 4.279438 4.273721 24 H 8.739627 7.571751 8.674316 8.049498 5.563722 25 H 8.250392 6.793526 7.961669 7.965851 4.948208 26 C 8.835977 8.259805 9.066461 7.813893 6.605721 27 C 8.888622 7.934117 8.883836 8.215238 6.244554 28 H 5.954610 4.770063 5.305957 6.876215 4.965574 29 H 6.785861 5.018938 6.253487 6.982096 3.409987 30 H 5.119417 4.999190 5.419769 4.520524 4.281582 31 H 9.325652 8.915682 9.623476 8.252772 7.411164 32 H 9.521253 8.922458 9.772450 8.393513 7.135421 33 H 8.571679 7.636007 8.524571 8.052517 6.158634 34 H 7.012717 6.872535 7.436229 5.873131 5.579519 35 H 7.560940 7.377897 8.033148 6.184244 5.786859 36 H 6.717617 4.820984 5.882888 7.531514 4.212350 37 H 5.107954 4.870083 5.064746 5.400353 4.997065 38 H 9.946177 8.894999 9.890692 9.300499 7.165063 39 O 5.168926 4.638346 5.422618 4.275817 3.009079 40 H 5.082708 4.590575 5.311778 4.322334 3.198505 41 O 4.432562 5.188902 5.334594 2.579941 4.435756 42 H 5.337343 6.080195 6.256756 3.401325 5.172285 21 22 23 24 25 21 H 0.000000 22 H 4.281263 0.000000 23 H 2.472308 2.474175 0.000000 24 H 9.721948 7.781390 9.616189 0.000000 25 H 9.256722 6.827293 8.793737 1.757728 0.000000 26 C 9.651039 8.691849 10.023509 2.685239 3.412439 27 C 9.779503 8.184600 9.770593 2.148677 2.194042 28 H 6.623440 4.605031 5.553923 7.250892 5.806278 29 H 7.815529 4.889058 6.978711 3.545370 2.086893 30 H 5.814201 5.621644 6.279389 5.164922 4.723323 31 H 10.068349 9.380520 10.554650 3.734939 4.296433 32 H 10.354206 9.353604 10.761980 2.567471 3.773673 33 H 9.426194 7.860567 9.348571 3.056837 2.515025 34 H 7.722583 7.491943 8.397722 3.960747 4.274809 35 H 8.318829 8.018541 9.072148 3.409274 4.388479 36 H 7.627994 4.379046 6.279857 5.874602 4.239939 37 H 5.638500 5.246585 5.567521 6.963167 5.979457 38 H 10.848464 9.075055 10.756530 2.504498 2.611217 39 O 6.085032 5.268494 6.466006 4.911228 5.312878 40 H 5.963001 5.204200 6.308467 5.748254 6.104134 41 O 4.999892 6.160685 6.378823 6.433705 6.874332 42 H 5.859901 7.030996 7.302175 6.307063 6.954089 26 27 28 29 30 26 C 0.000000 27 C 1.532296 0.000000 28 H 7.239881 6.443083 0.000000 29 H 4.913604 3.860762 4.270758 0.000000 30 H 4.217908 4.348406 4.276830 4.283389 0.000000 31 H 1.090216 2.189886 7.518718 5.718569 4.452838 32 H 1.092552 2.148125 8.215578 5.489039 5.161329 33 H 2.165943 1.095266 5.588253 3.700808 3.848515 34 H 2.191682 3.049779 6.272711 4.902517 2.391892 35 H 2.207240 3.370384 7.591872 5.334931 3.770521 36 H 6.721708 5.606850 2.475009 2.449766 4.934955 37 H 6.206268 5.922074 2.475757 4.935928 2.460231 38 H 2.181294 1.091021 7.165212 4.495010 5.401907 39 O 5.869456 6.093715 7.420465 4.899219 4.884980 40 H 6.824818 7.018752 7.928780 5.526402 5.659594 41 O 6.231445 6.909402 7.771090 6.515200 4.360548 42 H 5.878316 6.741221 8.309238 6.876414 4.565026 31 32 33 34 35 31 H 0.000000 32 H 1.757946 0.000000 33 H 2.464686 3.049204 0.000000 34 H 2.387327 3.022859 3.025022 0.000000 35 H 2.786495 2.379027 3.869652 1.741156 0.000000 36 H 7.281493 7.500150 5.018357 6.349384 7.248012 37 H 6.302063 7.242704 5.088013 4.680045 6.188700 38 H 2.613931 2.430502 1.760923 4.040204 4.221281 39 O 6.754621 6.022685 6.445564 4.989433 4.315708 40 H 7.713331 6.950704 7.361893 5.919482 5.240544 41 O 6.775951 6.550199 7.065388 4.592251 4.240243 42 H 6.365918 6.105740 6.979951 4.321243 3.758079 36 37 38 39 40 36 H 0.000000 37 H 4.280431 0.000000 38 H 6.178299 6.829315 0.000000 39 O 6.656651 6.691743 6.999366 0.000000 40 H 7.145907 7.301408 7.907015 0.959800 0.000000 41 O 7.858523 6.241660 7.937125 2.727741 3.046483 42 H 8.376376 6.654868 7.731679 3.146785 3.575321 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3906729 0.2209558 0.1651605 Leave Link 202 at Tue Mar 6 20:06:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2068.8273476658 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033207548 Hartrees. Nuclear repulsion after empirical dispersion term = 2068.8240269111 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3439 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.28D-10 GePol: Maximum weight of points = 0.20462 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.67% GePol: Cavity surface area = 386.987 Ang**2 GePol: Cavity volume = 491.097 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151093339 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2068.8089175771 Hartrees. Leave Link 301 at Tue Mar 6 20:06:20 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45126 LenP2D= 97804. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.58D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 876 877 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 20:06:23 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 20:06:23 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000001 -0.000016 0.000052 Rot= 1.000000 -0.000016 0.000015 -0.000014 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46677279960 Leave Link 401 at Tue Mar 6 20:06:32 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35480163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 788. Iteration 1 A*A^-1 deviation from orthogonality is 6.03D-15 for 1039 463. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-13 for 1345 1300. E= -1479.00868339316 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00868339316 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=9.67D-06 MaxDP=5.88D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.64D-06 CP: 1.00D+00 E= -1479.00870647933 Delta-E= -0.000023086166 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00870647933 IErMin= 2 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=7.24D-05 DE=-2.31D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 E= -1479.00870784387 Delta-E= -0.000001364541 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00870784387 IErMin= 3 ErrMin= 7.88D-06 ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.313D+00 0.731D+00 Coeff: -0.446D-01 0.313D+00 0.731D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=6.33D-05 DE=-1.36D-06 OVMax= 9.01D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.12D+00 8.11D-01 E= -1479.00870793656 Delta-E= -0.000000092689 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00870793656 IErMin= 4 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.112D+00 0.423D+00 0.687D+00 Coeff: 0.217D-02-0.112D+00 0.423D+00 0.687D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.08D-07 MaxDP=2.48D-05 DE=-9.27D-08 OVMax= 4.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.11D+00 1.01D+00 7.54D-01 E= -1479.00870799047 Delta-E= -0.000000053909 Rises=F Damp=F DIIS: error= 8.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00870799047 IErMin= 5 ErrMin= 8.61D-07 ErrMax= 8.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 5.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.577D-01 0.112D+00 0.238D+00 0.705D+00 Coeff: 0.308D-02-0.577D-01 0.112D+00 0.238D+00 0.705D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=6.99D-06 DE=-5.39D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.84D-01 8.37D-01 E= -1479.00870799193 Delta-E= -0.000000001464 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00870799193 IErMin= 6 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.134D-01 0.267D-02 0.289D-01 0.307D+00 0.673D+00 Coeff: 0.114D-02-0.134D-01 0.267D-02 0.289D-01 0.307D+00 0.673D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.84D-06 DE=-1.46D-09 OVMax= 4.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.87D-01 8.97D-01 CP: 8.23D-01 E= -1479.00870799202 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00870799202 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-04 0.346D-02-0.144D-01-0.225D-01 0.143D-01 0.235D+00 Coeff-Com: 0.784D+00 Coeff: -0.242D-04 0.346D-02-0.144D-01-0.225D-01 0.143D-01 0.235D+00 Coeff: 0.784D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=6.34D-07 DE=-8.23D-11 OVMax= 1.48D-06 Error on total polarization charges = 0.00928 SCF Done: E(RM062X) = -1479.00870799 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473736753563D+03 PE=-7.617222853592D+03 EE= 2.595668474460D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Tue Mar 6 20:21:13 2018, MaxMem= 3087007744 cpu: 10519.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 20:21:14 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.39717365D+02 Leave Link 801 at Tue Mar 6 20:21:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 20:21:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 20:21:14 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 20:21:15 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 20:21:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45126 LenP2D= 97804. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Tue Mar 6 20:21:37 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 20:21:37 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 20:26:31 2018, MaxMem= 3087007744 cpu: 3527.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.11786094D-01-1.78378232D-01 1.76458162D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000038 -0.000089564 -0.000103575 2 6 -0.000075494 0.000030488 -0.000038414 3 6 -0.000237917 0.000155585 -0.000062480 4 6 0.000016247 -0.000032228 -0.000035417 5 6 -0.000287194 0.000225678 -0.000049300 6 6 -0.000030478 0.000036192 -0.000024161 7 6 -0.000189434 0.000160117 -0.000047207 8 8 -0.000007796 -0.000029817 -0.000125019 9 14 0.000067245 0.000044344 -0.000016192 10 1 0.000003568 -0.000005460 -0.000006457 11 6 0.000016658 -0.000036660 -0.000031372 12 6 0.000018621 -0.000057811 0.000065517 13 6 0.000078407 -0.000039029 0.000028854 14 6 0.000072479 -0.000028440 0.000028736 15 6 0.000110872 -0.000084730 0.000056332 16 6 0.000101471 -0.000072503 0.000049166 17 6 0.000135781 -0.000124423 0.000076874 18 6 0.000134819 -0.000119218 0.000077681 19 1 0.000003250 0.000000242 0.000000299 20 1 0.000011189 -0.000009936 0.000005616 21 1 0.000007577 -0.000005905 0.000004075 22 1 0.000014502 -0.000013492 0.000008335 23 1 0.000013239 -0.000012650 0.000007673 24 1 0.000008001 -0.000003070 0.000008430 25 1 -0.000002813 -0.000006318 0.000011047 26 6 0.000022530 -0.000035911 0.000004223 27 6 -0.000009884 -0.000071223 0.000065032 28 1 -0.000019292 0.000017152 -0.000003803 29 1 -0.000027182 0.000013008 -0.000006123 30 1 0.000015322 -0.000008871 0.000000581 31 1 0.000001043 -0.000004100 -0.000002260 32 1 0.000005043 -0.000000181 0.000001718 33 1 -0.000005952 -0.000007179 0.000003651 34 1 0.000000143 -0.000003075 -0.000003428 35 1 0.000003032 -0.000003259 -0.000003684 36 1 -0.000039643 0.000019608 -0.000009848 37 1 0.000006212 0.000001376 -0.000002155 38 1 -0.000001113 -0.000006793 0.000010134 39 8 0.000064844 0.000076636 0.000069405 40 1 0.000018201 -0.000006358 0.000010735 41 8 -0.000012519 0.000127141 -0.000021471 42 1 -0.000003620 0.000010637 -0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287194 RMS 0.000065116 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 20:26:31 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt334 Step number 1 out of a maximum of 300 Point Number: 334 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455420 -0.343300 -1.316489 2 6 1.473378 -0.358108 0.513210 3 6 2.207303 0.578173 1.237672 4 6 0.744831 -1.323433 1.206475 5 6 2.217648 0.546701 2.625938 6 6 0.778767 -1.373218 2.591675 7 6 1.514754 -0.437120 3.305261 8 8 -0.330525 -0.555934 -1.313846 9 14 -1.621521 0.397236 -1.309602 10 1 1.209985 0.898435 -1.919660 11 6 1.527650 -1.992040 -2.150384 12 6 3.331729 -0.174604 -1.556034 13 6 -2.225163 0.909007 0.373577 14 6 -3.417669 0.421593 0.912580 15 6 -1.472989 1.803025 1.141861 16 6 -3.846186 0.814276 2.174277 17 6 -1.893080 2.195888 2.404483 18 6 -3.083819 1.701296 2.921330 19 1 -4.018305 -0.268296 0.331832 20 1 -0.542180 2.199483 0.748214 21 1 -4.775915 0.429104 2.574531 22 1 -1.294500 2.886843 2.985001 23 1 -3.416604 2.008406 3.905091 24 1 3.475856 0.237232 -2.562368 25 1 3.819920 0.504787 -0.859535 26 6 2.969976 -2.397132 -2.441055 27 6 3.878500 -1.590675 -1.507169 28 1 1.531166 -0.468130 4.387170 29 1 2.761262 1.354034 0.725755 30 1 0.133024 -2.027567 0.658279 31 1 3.109115 -3.471904 -2.322415 32 1 3.222057 -2.149176 -3.474807 33 1 3.806940 -1.982442 -0.486872 34 1 1.028937 -2.676559 -1.462403 35 1 0.893804 -1.938562 -3.033620 36 1 2.779334 1.291864 3.174665 37 1 0.216270 -2.135847 3.114716 38 1 4.924294 -1.662244 -1.809688 39 8 -1.181379 1.742405 -2.156448 40 1 -1.807028 2.469972 -2.177094 41 8 -2.904144 -0.366140 -1.993070 42 1 -2.717560 -0.941667 -2.737963 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 37.07314 # OF POINTS ALONG THE PATH = 334 # OF STEPS = 1 Calculating another point on the path. Point Number335 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 20:26:32 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455403 -0.344096 -1.317410 2 6 0 1.471613 -0.357484 0.512230 3 6 0 2.202063 0.581757 1.236361 4 6 0 0.745186 -1.324208 1.205722 5 6 0 2.211171 0.551766 2.624670 6 6 0 0.778009 -1.372495 2.591015 7 6 0 1.510592 -0.433498 3.304322 8 8 0 -0.330603 -0.556488 -1.315955 9 14 0 -1.620876 0.397693 -1.309748 10 1 0 1.210792 0.897302 -1.921561 11 6 0 1.528021 -1.992878 -2.151078 12 6 0 3.332131 -0.175918 -1.554550 13 6 0 -2.223395 0.908144 0.374265 14 6 0 -3.416007 0.420914 0.913216 15 6 0 -1.470520 1.801077 1.143130 16 6 0 -3.843885 0.812641 2.175425 17 6 0 -1.890047 2.193086 2.406210 18 6 0 -3.080826 1.698595 2.923037 19 1 0 -4.017225 -0.268091 0.332019 20 1 0 -0.539495 2.197195 0.749668 21 1 0 -4.773674 0.427568 2.575637 22 1 0 -1.290865 2.883157 2.987165 23 1 0 -3.413122 2.004969 3.907193 24 1 0 3.478055 0.236500 -2.560377 25 1 0 3.819425 0.502730 -0.856679 26 6 0 2.970494 -2.397955 -2.440919 27 6 0 3.878261 -1.592259 -1.505669 28 1 0 1.526081 -0.463373 4.386277 29 1 0 2.754312 1.358603 0.724024 30 1 0 0.135951 -2.030742 0.657696 31 1 0 3.109400 -3.472833 -2.322957 32 1 0 3.223442 -2.149254 -3.474282 33 1 0 3.805314 -1.984445 -0.485625 34 1 0 1.028972 -2.677383 -1.463320 35 1 0 0.894597 -1.939450 -3.034616 36 1 0 2.770148 1.299112 3.173175 37 1 0 0.217284 -2.136245 3.114328 38 1 0 4.924389 -1.664108 -1.806965 39 8 0 -1.180089 1.743519 -2.155237 40 1 0 -1.805022 2.471694 -2.174527 41 8 0 -2.904398 -0.363955 -1.993445 42 1 0 -2.718488 -0.939065 -2.738829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829761 0.000000 3 C 2.817171 1.392874 0.000000 4 C 2.798432 1.393980 2.399194 0.000000 5 C 4.112633 2.415799 1.388662 2.771607 0.000000 6 C 4.097836 2.415094 2.771663 1.386523 2.399555 7 C 4.622927 2.793399 2.405273 2.404856 1.386897 8 O 1.798592 2.574848 3.771514 2.847028 4.818440 9 Si 3.164460 3.667885 4.596892 3.858857 5.494358 10 H 1.402105 2.750609 3.324855 3.864167 4.667801 11 C 1.848988 3.125844 4.307879 3.511133 5.454326 12 C 1.899111 2.786767 3.104885 3.953474 4.387705 13 C 4.238328 3.908188 4.520444 3.806203 4.985650 14 C 5.412169 4.965433 5.629654 4.521785 5.883140 15 C 4.383726 3.703183 3.870827 3.831537 4.160600 16 C 6.451387 5.691215 6.122797 5.154223 6.077301 17 C 5.612012 4.625292 4.550856 4.555983 4.422855 18 C 6.536923 5.546544 5.656953 5.169611 5.423050 19 H 5.716297 5.492522 6.341894 4.955733 6.687401 20 H 3.835439 3.259957 3.219107 3.776065 3.713386 21 H 7.385979 6.624014 7.104811 5.950059 6.986122 22 H 6.040407 4.925276 4.534567 5.002096 4.222682 23 H 7.517787 6.400593 6.378807 5.972678 5.948894 24 H 2.444009 3.717465 4.020272 4.907941 5.346878 25 H 2.553034 2.850632 2.646304 4.128213 3.835189 26 C 2.788568 3.889891 4.794952 4.404875 5.910805 27 C 2.731957 3.374691 3.880040 4.152066 4.943250 28 H 5.705372 3.875876 3.386918 3.386261 2.145487 29 H 2.958682 2.152935 1.082108 3.386162 2.135051 30 H 2.913207 2.145913 3.380654 1.081984 3.852904 31 H 3.679107 4.519516 5.470988 4.760008 6.440747 32 H 3.322145 4.708675 5.540018 5.359561 6.746659 33 H 2.984073 3.014776 3.481529 3.558223 4.318286 34 H 2.376418 3.079067 4.391630 3.005894 5.341971 35 H 2.410074 3.926281 5.129055 4.287344 6.321949 36 H 4.959238 3.392806 2.142094 3.853978 1.082515 37 H 4.938121 3.392380 3.854042 2.140295 3.382418 38 H 3.743790 4.359770 4.660130 5.163096 5.648985 39 O 3.464955 4.308262 4.928649 4.941020 5.980672 40 H 4.392458 5.095021 5.591310 5.686695 6.545855 41 O 4.411948 5.042611 6.115715 4.947344 6.952308 42 H 4.449245 5.335219 6.505909 5.263539 7.435807 6 7 8 9 10 6 C 0.000000 7 C 1.388236 0.000000 8 O 4.142379 4.975147 0.000000 9 Si 4.909600 5.637962 1.604776 0.000000 10 H 5.069775 5.400997 2.203670 2.939773 0.000000 11 C 4.840954 5.673919 2.493016 4.042056 2.916582 12 C 5.014085 5.195478 3.690173 4.992117 2.405530 13 C 4.373068 4.932332 2.929958 1.859970 4.130929 14 C 4.860154 5.542454 3.929915 2.857377 5.447033 15 C 4.150158 4.307100 3.592300 2.829965 4.171159 16 C 5.129273 5.612281 5.138813 4.154562 6.507090 17 C 4.457134 4.389749 4.883291 4.135726 5.479403 18 C 4.942919 5.076645 5.533369 4.662646 6.521517 19 H 5.414521 6.278432 4.048477 2.980126 5.811103 20 H 4.227182 4.201150 3.448652 2.940882 3.447998 21 H 5.836236 6.384702 5.987799 5.003723 7.500618 22 H 4.748447 4.353040 5.591967 4.974927 5.856407 23 H 5.541224 5.527435 6.583635 5.745603 7.522093 24 H 6.034564 6.222099 4.084519 5.252538 2.446473 25 H 4.965206 4.849862 4.307622 5.460144 2.845106 26 C 5.583809 6.244854 3.943829 5.493258 3.771604 27 C 5.142244 5.484942 4.338588 5.851393 3.672366 28 H 2.146877 1.082477 5.997615 6.564257 6.460623 29 H 3.853612 3.378817 4.164827 4.919537 3.097479 30 H 2.140853 3.383114 2.507268 3.585328 4.047380 31 H 5.830431 6.592421 4.620903 6.195408 4.781622 32 H 6.585691 7.199107 4.452697 5.885538 3.967770 33 H 4.359446 4.694133 4.453573 5.983084 4.134963 34 H 4.266538 5.291256 2.523560 4.062188 3.608519 35 H 5.655330 6.544424 2.523390 3.842527 3.063663 36 H 3.383047 2.146070 5.762828 6.339578 5.343162 37 H 1.082397 2.146646 4.735315 5.419605 5.962351 38 H 6.051424 6.268466 5.392853 6.880316 4.512733 39 O 6.005881 6.464206 2.591535 1.649362 2.546959 40 H 6.645316 7.032156 3.475765 2.254602 3.411427 41 O 5.966117 6.896616 2.668424 1.641639 4.304733 42 H 6.389099 7.393266 2.805874 2.243646 4.413548 11 12 13 14 15 11 C 0.000000 12 C 2.629068 0.000000 13 C 5.372747 5.979915 0.000000 14 C 6.297595 7.209954 1.396490 0.000000 15 C 5.851252 5.852473 1.398321 2.396379 0.000000 16 C 7.446270 8.147709 2.424724 1.389137 2.770470 17 C 7.069255 6.969286 2.427138 2.774560 1.387460 18 C 7.785569 8.042922 2.802898 2.405036 2.402427 19 H 6.315886 7.588192 2.145492 1.083503 3.380098 20 H 5.499606 5.092207 2.153625 3.384708 1.085601 21 H 8.240859 9.117385 3.403074 2.146381 3.853496 22 H 7.623869 7.166394 3.405516 3.857479 2.145610 23 H 8.780679 8.949041 3.885879 3.387202 3.384571 24 H 2.990031 1.096846 6.447462 7.721914 6.375913 25 H 3.626852 1.088597 6.180231 7.449208 5.802453 26 C 1.526048 2.419479 6.769936 7.744911 7.085188 27 C 2.469954 1.518772 6.856848 7.944194 6.865881 28 H 6.713895 6.215936 5.660023 6.104781 4.962394 29 H 4.582840 2.807228 5.010271 6.244029 4.268564 30 H 3.135044 4.306967 3.779404 4.323461 4.183208 31 H 2.172687 3.392596 7.409903 8.259238 7.797663 32 H 2.156333 2.755220 7.336690 8.362905 7.678468 33 H 2.821323 2.153433 6.741796 7.738862 6.694583 34 H 1.091150 3.401498 5.177896 5.916519 5.753055 35 H 1.088449 3.352941 5.426890 6.303808 6.085958 36 H 6.381829 4.984267 5.737789 6.644333 4.728247 37 H 5.427991 5.945046 4.767930 4.958302 4.715592 38 H 3.429551 2.194017 7.903484 9.017146 7.848913 39 O 4.614601 4.940161 2.860896 4.020450 3.311629 40 H 5.571546 5.812448 3.019282 4.041673 3.401244 41 O 4.724890 6.254781 2.772734 3.053922 4.072035 42 H 4.414613 6.212478 3.653581 3.958978 4.912780 16 17 18 19 20 16 C 0.000000 17 C 2.403409 0.000000 18 C 1.387840 1.389095 0.000000 19 H 2.143869 3.858050 3.384978 0.000000 20 H 3.856004 2.137321 3.380902 4.283301 0.000000 21 H 1.083032 3.385420 2.145212 2.467789 4.939030 22 H 3.385835 1.082925 2.147385 4.940972 2.457945 23 H 2.146211 2.146648 1.082981 4.279440 4.273716 24 H 8.739026 7.570452 8.673205 8.049832 5.562503 25 H 8.247183 6.789832 7.958003 7.963683 4.944871 26 C 8.834836 8.258159 9.064890 7.813688 6.604186 27 C 8.886255 7.931268 8.880993 8.213964 6.242041 28 H 5.945807 4.758925 5.295165 6.870472 4.956828 29 H 6.777968 5.009609 6.245005 6.975207 3.398979 30 H 5.121272 5.000270 5.421013 4.523480 4.282539 31 H 9.324640 8.914154 9.622007 8.252760 7.409769 32 H 9.520458 8.920979 9.771153 8.393685 7.133937 33 H 8.568263 7.632275 8.520721 8.050250 6.155439 34 H 7.011809 6.871346 7.435035 5.872991 5.578433 35 H 7.561200 7.377987 8.033243 6.184954 5.786991 36 H 6.706534 4.806750 5.869928 7.523079 4.199247 37 H 5.105934 4.866763 5.061632 5.400213 4.994300 38 H 9.943659 8.891869 9.887576 9.299278 7.162407 39 O 5.168848 4.638206 5.422517 4.275787 3.009096 40 H 5.082470 4.589989 5.311357 4.322387 3.198097 41 O 4.432436 5.188866 5.334514 2.579797 4.435868 42 H 5.337123 6.080141 6.256618 3.401033 5.172402 21 22 23 24 25 21 H 0.000000 22 H 4.281266 0.000000 23 H 2.472314 2.474196 0.000000 24 H 9.721430 7.779628 9.614847 0.000000 25 H 9.253529 6.823242 8.789820 1.757839 0.000000 26 C 9.649951 8.689846 10.021718 2.685561 3.412400 27 C 9.777154 8.181367 9.767466 2.148706 2.193998 28 H 6.615067 4.592598 5.542379 7.249553 5.803565 29 H 7.808065 4.879501 6.970481 3.545450 2.089403 30 H 5.816030 5.622156 6.280296 5.163917 4.720147 31 H 10.067384 9.378610 10.552932 3.735161 4.296417 32 H 10.353521 9.351707 10.760470 2.567464 3.773600 33 H 9.422747 7.856517 9.344415 3.056844 2.514741 34 H 7.721696 7.490531 8.396369 3.961346 4.274080 35 H 8.319075 8.018456 9.072133 3.410853 4.388881 36 H 7.617473 4.362983 6.266566 5.874002 4.239685 37 H 5.636753 5.242621 5.564003 6.961668 5.975659 38 H 10.845955 9.071421 10.753038 2.504361 2.611355 39 O 6.084962 5.268335 6.465899 4.912591 5.312339 40 H 5.962835 5.203530 6.308021 5.749424 6.103109 41 O 4.999721 6.160658 6.378725 6.435656 6.874095 42 H 5.859610 7.030967 7.302017 6.309591 6.954535 26 27 28 29 30 26 C 0.000000 27 C 1.532279 0.000000 28 H 7.241515 6.443768 0.000000 29 H 4.916841 3.865537 4.270859 0.000000 30 H 4.215554 4.344801 4.276847 4.283442 0.000000 31 H 1.090217 2.189901 7.521806 5.723019 4.450316 32 H 1.092553 2.148132 8.216545 5.490985 5.159446 33 H 2.165892 1.095271 5.589632 3.707267 3.843637 34 H 2.191641 3.049219 6.274292 4.904126 2.390468 35 H 2.207273 3.370531 7.592577 5.335080 3.770550 36 H 6.725064 5.610661 2.475009 2.449925 4.935033 37 H 6.205597 5.919716 2.475744 4.935993 2.460241 38 H 2.181315 1.091021 7.165647 4.500214 5.397973 39 O 5.870329 6.093953 7.415196 4.890585 4.887699 40 H 6.825686 7.018745 7.921805 5.516167 5.662224 41 O 6.233117 6.910219 7.767875 6.509443 4.364682 42 H 5.880614 6.742732 8.307212 6.871839 4.569021 31 32 33 34 35 31 H 0.000000 32 H 1.757958 0.000000 33 H 2.464828 3.049230 0.000000 34 H 2.387446 3.023010 3.023925 0.000000 35 H 2.786230 2.379253 3.869322 1.741142 0.000000 36 H 7.286564 7.502358 5.023956 6.351479 7.248631 37 H 6.301973 7.242025 5.084945 4.680441 6.189264 38 H 2.613794 2.430748 1.760933 4.039690 4.221631 39 O 6.755603 6.023673 6.445119 4.990298 4.317626 40 H 7.714335 6.951832 7.361075 5.920331 5.242698 41 O 6.777866 6.552144 7.065391 4.593951 4.242474 42 H 6.368454 6.108352 6.980668 4.323439 3.760670 36 37 38 39 40 36 H 0.000000 37 H 4.280450 0.000000 38 H 6.182493 6.826337 0.000000 39 O 6.647845 6.691303 6.999848 0.000000 40 H 7.134777 7.300329 7.907271 0.959766 0.000000 41 O 7.852403 6.243016 7.938205 2.727795 3.046690 42 H 8.371759 6.656683 7.733539 3.146984 3.575770 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3908796 0.2210730 0.1652627 Leave Link 202 at Tue Mar 6 20:26:32 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2069.1357979002 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033211407 Hartrees. Nuclear repulsion after empirical dispersion term = 2069.1324767596 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3437 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.46D-11 GePol: Maximum weight of points = 0.20459 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 386.757 Ang**2 GePol: Cavity volume = 491.056 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151049744 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2069.1173717852 Hartrees. Leave Link 301 at Tue Mar 6 20:26:33 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45131 LenP2D= 97817. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.57D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 876 877 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 20:26:36 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 20:26:36 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000002 -0.000019 0.000051 Rot= 1.000000 -0.000015 0.000014 -0.000016 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46676278875 Leave Link 401 at Tue Mar 6 20:26:44 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35438907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 2331. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 2914 570. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-08 for 1472 1447. Iteration 2 A*A^-1 deviation from unit magnitude is 1.31D-14 for 2331. Iteration 2 A*A^-1 deviation from orthogonality is 7.44D-15 for 1154 169. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 2800. Iteration 2 A^-1*A deviation from orthogonality is 6.11D-16 for 2234 87. E= -1479.00870755727 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00870755727 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=5.78D-04 OVMax= 9.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.61D-06 CP: 1.00D+00 E= -1479.00873045088 Delta-E= -0.000022893611 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00873045088 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.110D+01 Coeff: -0.105D+00 0.110D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.27D-05 DE=-2.29D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.08D+00 E= -1479.00873179798 Delta-E= -0.000001347097 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00873179798 IErMin= 3 ErrMin= 7.90D-06 ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.324D+00 0.721D+00 Coeff: -0.455D-01 0.324D+00 0.721D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=6.12D-05 DE=-1.35D-06 OVMax= 8.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 1.00D+00 1.12D+00 8.05D-01 E= -1479.00873189437 Delta-E= -0.000000096386 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00873189437 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.112D+00 0.414D+00 0.696D+00 Coeff: 0.216D-02-0.112D+00 0.414D+00 0.696D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=2.40D-05 DE=-9.64D-08 OVMax= 4.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.11D+00 9.99D-01 7.64D-01 E= -1479.00873194811 Delta-E= -0.000000053740 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00873194811 IErMin= 5 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.584D-01 0.112D+00 0.245D+00 0.699D+00 Coeff: 0.307D-02-0.584D-01 0.112D+00 0.245D+00 0.699D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=6.72D-06 DE=-5.37D-08 OVMax= 1.05D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.11D+00 1.02D+00 7.94D-01 8.33D-01 E= -1479.00873194961 Delta-E= -0.000000001504 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00873194961 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.135D-01 0.270D-02 0.293D-01 0.306D+00 0.675D+00 Coeff: 0.114D-02-0.135D-01 0.270D-02 0.293D-01 0.306D+00 0.675D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=2.66D-06 DE=-1.50D-09 OVMax= 4.15D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.11D+00 1.02D+00 7.97D-01 8.94D-01 CP: 8.25D-01 E= -1479.00873194994 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00873194994 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.338D-02-0.143D-01-0.228D-01 0.167D-01 0.239D+00 Coeff-Com: 0.778D+00 Coeff: -0.146D-04 0.338D-02-0.143D-01-0.228D-01 0.167D-01 0.239D+00 Coeff: 0.778D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=5.78D-07 DE=-3.29D-10 OVMax= 1.49D-06 Error on total polarization charges = 0.00928 SCF Done: E(RM062X) = -1479.00873195 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473736700416D+03 PE=-7.617839471828D+03 EE= 2.595976667677D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Tue Mar 6 20:41:27 2018, MaxMem= 3087007744 cpu: 10528.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 20:41:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.39394146D+02 Leave Link 801 at Tue Mar 6 20:41:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 20:41:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 20:41:27 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 20:41:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 20:41:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45131 LenP2D= 97817. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Tue Mar 6 20:41:50 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 20:41:50 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 20:46:44 2018, MaxMem= 3087007744 cpu: 3530.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12141652D-01-1.78697321D-01 1.77086222D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002180 -0.000086588 -0.000102158 2 6 -0.000073386 0.000029526 -0.000037642 3 6 -0.000230926 0.000147702 -0.000061709 4 6 0.000014601 -0.000035072 -0.000036326 5 6 -0.000280509 0.000212043 -0.000054663 6 6 -0.000026227 0.000034619 -0.000023002 7 6 -0.000182681 0.000150963 -0.000049103 8 8 -0.000008956 -0.000028812 -0.000122607 9 14 0.000065952 0.000044095 -0.000015143 10 1 0.000003406 -0.000005527 -0.000006388 11 6 0.000016306 -0.000036393 -0.000029477 12 6 0.000016626 -0.000055657 0.000062930 13 6 0.000076051 -0.000038408 0.000028678 14 6 0.000071571 -0.000031098 0.000028863 15 6 0.000105809 -0.000081063 0.000054124 16 6 0.000098456 -0.000073425 0.000048365 17 6 0.000129048 -0.000119366 0.000073437 18 6 0.000128200 -0.000115352 0.000074353 19 1 0.000003484 -0.000000200 0.000000488 20 1 0.000009840 -0.000008583 0.000005415 21 1 0.000007590 -0.000006100 0.000004023 22 1 0.000013464 -0.000012629 0.000007924 23 1 0.000012501 -0.000012166 0.000007432 24 1 0.000007622 -0.000003088 0.000007891 25 1 -0.000002680 -0.000005505 0.000010752 26 6 0.000022381 -0.000035757 0.000007405 27 6 -0.000009984 -0.000068076 0.000065730 28 1 -0.000018290 0.000016443 -0.000003604 29 1 -0.000025583 0.000013809 -0.000006747 30 1 0.000018357 -0.000002494 0.000004541 31 1 0.000001081 -0.000004311 -0.000001729 32 1 0.000005036 -0.000000408 0.000001785 33 1 -0.000005844 -0.000006683 0.000003738 34 1 0.000000075 -0.000002915 -0.000003339 35 1 0.000003129 -0.000003305 -0.000003530 36 1 -0.000035050 0.000025612 -0.000005863 37 1 0.000007297 0.000002956 -0.000002502 38 1 -0.000001430 -0.000006474 0.000010180 39 8 0.000084475 0.000049560 0.000070350 40 1 -0.000002871 0.000019833 0.000010595 41 8 -0.000012323 0.000128108 -0.000021209 42 1 -0.000003437 0.000010186 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280509 RMS 0.000063034 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 20:46:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt335 Step number 1 out of a maximum of 300 Point Number: 335 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455403 -0.344096 -1.317410 2 6 1.471613 -0.357484 0.512230 3 6 2.202063 0.581757 1.236361 4 6 0.745186 -1.324208 1.205722 5 6 2.211171 0.551766 2.624670 6 6 0.778009 -1.372495 2.591015 7 6 1.510592 -0.433498 3.304322 8 8 -0.330603 -0.556488 -1.315955 9 14 -1.620876 0.397693 -1.309748 10 1 1.210792 0.897302 -1.921561 11 6 1.528021 -1.992878 -2.151078 12 6 3.332131 -0.175918 -1.554550 13 6 -2.223395 0.908144 0.374265 14 6 -3.416007 0.420914 0.913216 15 6 -1.470520 1.801077 1.143130 16 6 -3.843885 0.812641 2.175425 17 6 -1.890047 2.193086 2.406210 18 6 -3.080826 1.698595 2.923037 19 1 -4.017225 -0.268091 0.332019 20 1 -0.539495 2.197195 0.749668 21 1 -4.773674 0.427568 2.575637 22 1 -1.290865 2.883157 2.987165 23 1 -3.413122 2.004969 3.907193 24 1 3.478055 0.236500 -2.560377 25 1 3.819425 0.502730 -0.856679 26 6 2.970494 -2.397955 -2.440919 27 6 3.878261 -1.592259 -1.505669 28 1 1.526081 -0.463373 4.386277 29 1 2.754312 1.358603 0.724024 30 1 0.135951 -2.030742 0.657696 31 1 3.109400 -3.472833 -2.322957 32 1 3.223442 -2.149254 -3.474282 33 1 3.805314 -1.984445 -0.485625 34 1 1.028972 -2.677383 -1.463320 35 1 0.894597 -1.939450 -3.034616 36 1 2.770148 1.299112 3.173175 37 1 0.217284 -2.136245 3.114328 38 1 4.924389 -1.664108 -1.806965 39 8 -1.180089 1.743519 -2.155237 40 1 -1.805022 2.471694 -2.174527 41 8 -2.904398 -0.363955 -1.993445 42 1 -2.718488 -0.939065 -2.738829 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 37.18465 # OF POINTS ALONG THE PATH = 335 # OF STEPS = 1 Calculating another point on the path. Point Number336 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 20:46:45 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455365 -0.344894 -1.318350 2 6 0 1.469843 -0.356861 0.511226 3 6 0 2.196829 0.585323 1.235004 4 6 0 0.745556 -1.324962 1.204968 5 6 0 2.204714 0.556820 2.623352 6 6 0 0.777313 -1.371777 2.590348 7 6 0 1.506491 -0.429898 3.303351 8 8 0 -0.330701 -0.557058 -1.318103 9 14 0 -1.620229 0.398163 -1.309892 10 1 0 1.211570 0.896157 -1.923490 11 6 0 1.528399 -1.993736 -2.151751 12 6 0 3.332502 -0.177216 -1.553082 13 6 0 -2.221623 0.907268 0.374962 14 6 0 -3.414309 0.420156 0.913874 15 6 0 -1.468095 1.799169 1.144389 16 6 0 -3.841571 0.810926 2.176587 17 6 0 -1.887081 2.190325 2.407919 18 6 0 -3.077875 1.695883 2.924733 19 1 0 -4.016066 -0.268010 0.332243 20 1 0 -0.536874 2.194990 0.751108 21 1 0 -4.771395 0.425905 2.576768 22 1 0 -1.287335 2.879556 2.989296 23 1 0 -3.409702 2.001526 3.909275 24 1 0 3.480216 0.235724 -2.558423 25 1 0 3.818871 0.500748 -0.853884 26 6 0 2.971031 -2.398804 -2.440701 27 6 0 3.878011 -1.593816 -1.504105 28 1 0 1.521076 -0.458633 4.385350 29 1 0 2.747356 1.363149 0.722233 30 1 0 0.138846 -2.033817 0.657145 31 1 0 3.109708 -3.473779 -2.323357 32 1 0 3.224871 -2.149410 -3.473678 33 1 0 3.803663 -1.986374 -0.484302 34 1 0 1.028983 -2.678211 -1.464223 35 1 0 0.895432 -1.940377 -3.035621 36 1 0 2.760930 1.306417 3.171632 37 1 0 0.218372 -2.136626 3.113951 38 1 0 4.924477 -1.665950 -1.804158 39 8 0 -1.178778 1.744656 -2.153994 40 1 0 -1.802709 2.473840 -2.171221 41 8 0 -2.904661 -0.361718 -1.993828 42 1 0 -2.719446 -0.936374 -2.739737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829672 0.000000 3 C 2.816858 1.392865 0.000000 4 C 2.798481 1.393948 2.399226 0.000000 5 C 4.112375 2.415766 1.388663 2.771653 0.000000 6 C 4.097825 2.415037 2.771682 1.386534 2.399594 7 C 4.622766 2.793321 2.405264 2.404865 1.386913 8 O 1.798624 2.574584 3.769854 2.848490 4.817066 9 Si 3.164093 3.665389 4.591455 3.858837 5.488695 10 H 1.402083 2.750381 3.323167 3.864943 4.666396 11 C 1.848938 3.126377 4.309113 3.511077 5.455671 12 C 1.899173 2.786240 3.105583 3.951766 4.387860 13 C 4.237388 3.904294 4.512875 3.804722 4.977000 14 C 5.411271 4.961937 5.622746 4.520470 5.874897 15 C 4.382774 3.698762 3.861774 3.829375 4.149734 16 C 6.450429 5.687555 6.115533 5.152455 6.068092 17 C 5.611093 4.621098 4.542035 4.553583 4.411070 18 C 6.535961 5.542609 5.648985 5.167371 5.412397 19 H 5.715499 5.489548 6.335868 4.954982 6.680392 20 H 3.834408 3.255211 3.209099 3.773682 3.702054 21 H 7.385026 6.620592 7.098020 5.948455 6.977493 22 H 6.039478 4.921104 4.525533 4.999445 4.209920 23 H 7.516823 6.396772 6.371071 5.970341 5.938219 24 H 2.444365 3.716921 4.019875 4.906855 5.346102 25 H 2.552842 2.849026 2.646060 4.125210 3.834035 26 C 2.788451 3.890625 4.797417 4.404177 5.913339 27 C 2.731946 3.375039 3.883007 4.150137 4.945813 28 H 5.705213 3.875800 3.386911 3.386265 2.145494 29 H 2.958147 2.152905 1.082141 3.386175 2.135154 30 H 2.913462 2.145932 3.380696 1.081980 3.852944 31 H 3.679241 4.520973 5.474632 4.759801 6.444740 32 H 3.321575 4.708801 5.541418 5.358772 6.748197 33 H 2.984058 3.015478 3.485908 3.555717 4.322267 34 H 2.376437 3.079842 4.393216 3.006027 5.343786 35 H 2.410002 3.926524 5.129428 4.287632 6.322514 36 H 4.958959 3.392810 2.142129 3.854044 1.082535 37 H 4.938193 3.392333 3.854055 2.140312 3.382439 38 H 3.743787 4.359955 4.663132 5.160862 5.651607 39 O 3.464567 4.305225 4.921797 4.940470 5.973442 40 H 4.391776 5.090971 5.582577 5.685350 6.536233 41 O 4.412072 5.040992 6.111255 4.948153 6.947502 42 H 4.449633 5.334298 6.502606 5.264782 7.432342 6 7 8 9 10 6 C 0.000000 7 C 1.388240 0.000000 8 O 4.143363 4.974865 0.000000 9 Si 4.908439 5.634188 1.604804 0.000000 10 H 5.070191 5.400487 2.203843 2.939997 0.000000 11 C 4.841329 5.674875 2.493044 4.042742 2.916156 12 C 5.012383 5.194527 3.690332 4.991968 2.405761 13 C 4.369851 4.925678 2.930240 1.859999 4.131563 14 C 4.857086 5.535924 3.930052 2.857332 5.447565 15 C 4.145787 4.298606 3.592956 2.830098 4.172279 16 C 5.125376 5.604552 5.139109 4.154548 6.507851 17 C 4.452061 4.379920 4.884022 4.135840 5.480658 18 C 4.938099 5.067416 5.533929 4.662710 6.522589 19 H 5.412377 6.273143 4.048346 2.980005 5.811350 20 H 4.222762 4.192770 3.449334 2.941083 3.449274 21 H 5.832667 6.377474 5.987987 5.003673 7.501288 22 H 4.742970 4.342416 5.592776 4.975053 5.857803 23 H 5.536230 5.517963 6.584229 5.745667 7.523240 24 H 6.033207 6.220855 4.085338 5.253547 2.446645 25 H 4.961871 4.847248 4.307366 5.459147 2.845773 26 C 5.583783 6.246246 3.943816 5.493761 3.770938 27 C 5.140834 5.485476 4.338517 5.851184 3.672297 28 H 2.146870 1.082479 5.997345 6.560312 6.460086 29 H 3.853667 3.378896 4.162284 4.912894 3.094603 30 H 2.140843 3.383107 2.510557 3.588608 4.049093 31 H 5.831207 6.595102 4.621063 6.196076 4.781126 32 H 6.585412 7.199838 4.452435 5.886177 3.966351 33 H 4.357752 4.695310 4.453217 5.982159 4.135117 34 H 4.267277 5.292702 2.523764 4.062785 3.608375 35 H 5.655862 6.545036 2.523260 3.843885 3.063120 36 H 3.383098 2.146102 5.760941 6.332736 5.341264 37 H 1.082390 2.146636 4.737048 5.419963 5.963222 38 H 6.049561 6.268740 5.392846 6.880265 4.512684 39 O 6.003934 6.459254 2.591492 1.649373 2.546928 40 H 6.642125 7.025200 3.475767 2.254688 3.411206 41 O 5.965888 6.893694 2.668339 1.641631 4.304713 42 H 6.389578 7.391479 2.805534 2.243596 4.413311 11 12 13 14 15 11 C 0.000000 12 C 2.629246 0.000000 13 C 5.372408 5.978442 0.000000 14 C 6.297245 7.208480 1.396497 0.000000 15 C 5.850610 5.850485 1.398323 2.396364 0.000000 16 C 7.445617 8.145808 2.424740 1.389135 2.770460 17 C 7.068413 6.966981 2.427152 2.774544 1.387466 18 C 7.784712 8.040663 2.802930 2.405041 2.402434 19 H 6.315810 7.587104 2.145491 1.083503 3.380084 20 H 5.498851 5.090061 2.153623 3.384695 1.085595 21 H 8.240204 9.115512 3.403086 2.146376 3.853486 22 H 7.622840 7.163795 3.405518 3.857465 2.145599 23 H 8.779692 8.946596 3.885910 3.387208 3.384580 24 H 2.990897 1.096836 6.447224 7.721745 6.375026 25 H 3.626730 1.088608 6.177612 7.446500 5.799225 26 C 1.526027 2.419499 6.769174 7.744176 7.083902 27 C 2.469830 1.518794 6.855061 7.942332 6.863506 28 H 6.714930 6.214937 5.653025 6.097659 4.953448 29 H 4.584138 2.809303 5.001917 6.236352 4.258915 30 H 3.134065 4.304823 3.781722 4.325830 4.184668 31 H 2.172675 3.392681 7.409291 8.258644 7.796507 32 H 2.156325 2.754962 7.336184 8.362535 7.677352 33 H 2.820863 2.153447 6.739108 7.735981 6.691368 34 H 1.091155 3.401334 5.177326 5.915917 5.752146 35 H 1.088448 3.353500 5.427447 6.304323 6.086291 36 H 6.383459 4.985057 5.727697 6.634493 4.715631 37 H 5.428094 5.942919 4.766647 4.957201 4.713154 38 H 3.429520 2.194027 7.901694 9.015259 7.846397 39 O 4.615667 4.940276 2.860833 4.020413 3.311496 40 H 5.572781 5.812107 3.018723 4.041372 3.400061 41 O 4.726568 6.255438 2.772730 3.053817 4.072045 42 H 4.416778 6.213738 3.653518 3.958773 4.912790 16 17 18 19 20 16 C 0.000000 17 C 2.403391 0.000000 18 C 1.387841 1.389086 0.000000 19 H 2.143864 3.858033 3.384979 0.000000 20 H 3.855989 2.137312 3.380894 4.283293 0.000000 21 H 1.083032 3.385404 2.145212 2.467778 4.939015 22 H 3.385830 1.082928 2.147390 4.940959 2.457908 23 H 2.146217 2.146646 1.082981 4.279442 4.273709 24 H 8.738407 7.569207 8.672118 8.050090 5.561361 25 H 8.243928 6.786157 7.954333 7.961416 4.941556 26 C 8.833643 8.256541 9.063310 7.813387 6.602725 27 C 8.883819 7.928427 8.878124 8.212576 6.239571 28 H 5.937037 4.747921 5.284477 6.864690 4.948191 29 H 6.770086 5.000377 6.236589 6.968261 3.388061 30 H 5.122986 5.001297 5.422169 4.526250 4.283483 31 H 9.323544 8.912629 9.620501 8.252626 7.408430 32 H 9.519647 8.919559 9.769879 8.393799 7.132555 33 H 8.564743 7.628521 8.516813 8.047838 6.152260 34 H 7.010840 6.870194 7.433836 5.872724 5.577427 35 H 7.561479 7.378157 8.033391 6.185639 5.787233 36 H 6.695420 4.792552 5.856986 7.514561 4.186169 37 H 5.103905 4.863530 5.058574 5.400008 4.991625 38 H 9.941069 8.888744 9.884431 9.297944 7.159790 39 O 5.168777 4.638035 5.422400 4.275793 3.009063 40 H 5.081897 4.588684 5.310369 4.322502 3.196890 41 O 4.432296 5.188812 5.334413 2.579653 4.435971 42 H 5.336896 6.080085 6.256474 3.400735 5.172529 21 22 23 24 25 21 H 0.000000 22 H 4.281268 0.000000 23 H 2.472320 2.474214 0.000000 24 H 9.720877 7.777955 9.613540 0.000000 25 H 9.250279 6.819246 8.785915 1.757947 0.000000 26 C 9.648788 8.687901 10.019922 2.685864 3.412362 27 C 9.774714 8.178174 9.764320 2.148731 2.193965 28 H 6.606707 4.580355 5.530968 7.248197 5.800850 29 H 7.800599 4.870093 6.962336 3.545543 2.091896 30 H 5.817702 5.622646 6.281125 5.162891 4.716970 31 H 10.066308 9.376734 10.551179 3.735365 4.296409 32 H 10.352797 9.349894 10.758987 2.567441 3.773524 33 H 9.419175 7.852479 9.340209 3.056847 2.514477 34 H 7.720721 7.489188 8.395019 3.961923 4.273379 35 H 8.319322 8.018469 9.072174 3.412366 4.389255 36 H 7.606910 4.347006 6.253318 5.873440 4.239473 37 H 5.634971 5.238776 5.560554 6.960137 5.971855 38 H 10.843353 9.067825 10.749523 2.504231 2.611506 39 O 6.084908 5.268132 6.465774 4.913925 5.311694 40 H 5.962427 5.202033 6.306975 5.750512 6.101691 41 O 4.999538 6.160610 6.378605 6.437574 6.873806 42 H 5.859310 7.030937 7.301853 6.312091 6.954951 26 27 28 29 30 26 C 0.000000 27 C 1.532263 0.000000 28 H 7.243038 6.444336 0.000000 29 H 4.920007 3.870221 4.270958 0.000000 30 H 4.213209 4.341193 4.276830 4.283449 0.000000 31 H 1.090217 2.189914 7.524733 5.727373 4.447798 32 H 1.092554 2.148137 8.217418 5.492882 5.157577 33 H 2.165842 1.095275 5.590860 3.713599 3.838754 34 H 2.191603 3.048682 6.275842 4.905710 2.389098 35 H 2.207305 3.370671 7.593274 5.335201 3.770632 36 H 6.728379 5.614423 2.475025 2.450094 4.935091 37 H 6.204838 5.917267 2.475713 4.936042 2.460242 38 H 2.181333 1.091020 7.165945 4.505325 5.394033 39 O 5.871232 6.094167 7.409907 4.881880 4.890347 40 H 6.826702 7.018650 7.914264 5.505343 5.664650 41 O 6.234835 6.911045 7.764693 6.503649 4.368811 42 H 5.882996 6.744291 8.305247 6.867238 4.573076 31 32 33 34 35 31 H 0.000000 32 H 1.757969 0.000000 33 H 2.464969 3.049253 0.000000 34 H 2.387563 3.023154 3.022869 0.000000 35 H 2.785976 2.379469 3.868999 1.741128 0.000000 36 H 7.291559 7.504540 5.029476 6.353586 7.249258 37 H 6.301756 7.241274 5.081763 4.680821 6.189843 38 H 2.613656 2.430986 1.760941 4.039195 4.221968 39 O 6.756616 6.024735 6.444624 4.991167 4.319615 40 H 7.715514 6.953228 7.360069 5.921314 5.245232 41 O 6.779835 6.554156 7.065394 4.595670 4.244785 42 H 6.371094 6.111057 6.981435 4.325697 3.763364 36 37 38 39 40 36 H 0.000000 37 H 4.280476 0.000000 38 H 6.186630 6.823251 0.000000 39 O 6.638949 6.690861 7.000310 0.000000 40 H 7.122904 7.298918 7.907441 0.959842 0.000000 41 O 7.846246 6.244440 7.939295 2.727845 3.047319 42 H 8.367133 6.658606 7.735447 3.147169 3.576754 41 42 41 O 0.000000 42 H 0.959643 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3910891 0.2211893 0.1653657 Leave Link 202 at Tue Mar 6 20:46:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2069.4465431670 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033215291 Hartrees. Nuclear repulsion after empirical dispersion term = 2069.4432216379 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3430 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.59D-10 GePol: Maximum weight of points = 0.20457 GePol: Number of points with low weight = 195 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 386.523 Ang**2 GePol: Cavity volume = 491.012 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0151006499 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2069.4281209880 Hartrees. Leave Link 301 at Tue Mar 6 20:46:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45142 LenP2D= 97836. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.56D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 876 877 879 880 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 20:46:49 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 20:46:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000017 0.000056 Rot= 1.000000 -0.000016 0.000013 -0.000017 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46675172061 Leave Link 401 at Tue Mar 6 20:46:58 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35294700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-14 for 1813 1305. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-09 for 1470 1445. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2003. Iteration 2 A*A^-1 deviation from orthogonality is 8.22D-15 for 1813 1305. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 35. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 2488 671. E= -1479.00873040029 DIIS: error= 1.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00873040029 IErMin= 1 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=5.61D-04 OVMax= 9.08D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 E= -1479.00875360895 Delta-E= -0.000023208656 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00875360895 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.111D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.26D-05 DE=-2.32D-05 OVMax= 2.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.08D+00 E= -1479.00875497132 Delta-E= -0.000001362376 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00875497132 IErMin= 3 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.305D+00 0.739D+00 Coeff: -0.437D-01 0.305D+00 0.739D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=6.57D-05 DE=-1.36D-06 OVMax= 8.41D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.46D-07 CP: 1.00D+00 1.12D+00 8.16D-01 E= -1479.00875506022 Delta-E= -0.000000088899 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00875506022 IErMin= 4 ErrMin= 4.37D-06 ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.112D+00 0.427D+00 0.682D+00 Coeff: 0.228D-02-0.112D+00 0.427D+00 0.682D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=2.67D-05 DE=-8.89D-08 OVMax= 4.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.11D+00 1.01D+00 7.51D-01 E= -1479.00875511228 Delta-E= -0.000000052061 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00875511228 IErMin= 5 ErrMin= 8.49D-07 ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.580D-01 0.116D+00 0.242D+00 0.697D+00 Coeff: 0.309D-02-0.580D-01 0.116D+00 0.242D+00 0.697D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=7.28D-06 DE=-5.21D-08 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.00D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.80D-01 8.32D-01 E= -1479.00875511377 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00875511377 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.129D-01 0.180D-02 0.273D-01 0.303D+00 0.680D+00 Coeff: 0.111D-02-0.129D-01 0.180D-02 0.273D-01 0.303D+00 0.680D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.96D-06 DE=-1.48D-09 OVMax= 4.07D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.11D+00 1.03D+00 7.84D-01 8.94D-01 CP: 8.22D-01 E= -1479.00875511406 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00875511406 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-04 0.353D-02-0.148D-01-0.228D-01 0.144D-01 0.233D+00 Coeff-Com: 0.787D+00 Coeff: -0.304D-04 0.353D-02-0.148D-01-0.228D-01 0.144D-01 0.233D+00 Coeff: 0.787D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=6.85D-07 DE=-2.95D-10 OVMax= 1.44D-06 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00875511 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0036 KE= 1.473736539729D+03 PE=-7.618460418722D+03 EE= 2.596287002892D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.48 (included in total energy above) Leave Link 502 at Tue Mar 6 21:01:42 2018, MaxMem= 3087007744 cpu: 10553.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 21:01:42 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.39034080D+02 Leave Link 801 at Tue Mar 6 21:01:42 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 21:01:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 21:01:43 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 21:01:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 21:01:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45142 LenP2D= 97836. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 354 Leave Link 701 at Tue Mar 6 21:02:05 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 21:02:06 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 21:07:01 2018, MaxMem= 3087007744 cpu: 3541.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12595278D-01-1.78711004D-01 1.78237312D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005040 -0.000084583 -0.000101483 2 6 -0.000070301 0.000029710 -0.000038427 3 6 -0.000219430 0.000145494 -0.000058015 4 6 0.000017499 -0.000028240 -0.000029330 5 6 -0.000267242 0.000214044 -0.000051410 6 6 -0.000022905 0.000034255 -0.000024488 7 6 -0.000174033 0.000150253 -0.000045301 8 8 -0.000009503 -0.000029584 -0.000120692 9 14 0.000062595 0.000044757 -0.000013902 10 1 0.000003110 -0.000005102 -0.000006315 11 6 0.000015974 -0.000036128 -0.000027746 12 6 0.000014348 -0.000054050 0.000059966 13 6 0.000073544 -0.000037577 0.000028346 14 6 0.000070698 -0.000032989 0.000028602 15 6 0.000101216 -0.000077146 0.000052714 16 6 0.000095665 -0.000074160 0.000047247 17 6 0.000123618 -0.000115088 0.000070368 18 6 0.000122539 -0.000111820 0.000071465 19 1 0.000003495 -0.000000722 0.000000432 20 1 0.000008951 -0.000007304 0.000005044 21 1 0.000007540 -0.000006289 0.000003937 22 1 0.000012628 -0.000011772 0.000007634 23 1 0.000011888 -0.000011735 0.000007228 24 1 0.000007313 -0.000002654 0.000006287 25 1 -0.000001894 -0.000004199 0.000010899 26 6 0.000021816 -0.000035630 0.000010843 27 6 -0.000010061 -0.000064130 0.000066063 28 1 -0.000017624 0.000015491 -0.000004822 29 1 -0.000024492 0.000013240 -0.000006532 30 1 0.000011068 -0.000012816 -0.000002384 31 1 0.000001112 -0.000004832 -0.000001103 32 1 0.000005118 -0.000000542 0.000001319 33 1 -0.000005696 -0.000006447 0.000004510 34 1 0.000000011 -0.000002919 -0.000003232 35 1 0.000003227 -0.000003347 -0.000003352 36 1 -0.000037825 0.000014962 -0.000012113 37 1 0.000005283 -0.000000676 -0.000001315 38 1 -0.000001138 -0.000006044 0.000010073 39 8 0.000035852 0.000113790 0.000071930 40 1 0.000047152 -0.000043512 0.000010441 41 8 -0.000012461 0.000125091 -0.000022324 42 1 -0.000003615 0.000010951 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267242 RMS 0.000061680 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 21:07:01 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt336 Step number 1 out of a maximum of 300 Point Number: 336 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455365 -0.344894 -1.318350 2 6 1.469843 -0.356861 0.511226 3 6 2.196829 0.585323 1.235004 4 6 0.745556 -1.324962 1.204968 5 6 2.204714 0.556820 2.623352 6 6 0.777313 -1.371777 2.590348 7 6 1.506491 -0.429898 3.303351 8 8 -0.330701 -0.557058 -1.318103 9 14 -1.620229 0.398163 -1.309892 10 1 1.211570 0.896157 -1.923490 11 6 1.528399 -1.993736 -2.151751 12 6 3.332502 -0.177216 -1.553082 13 6 -2.221623 0.907268 0.374962 14 6 -3.414309 0.420156 0.913874 15 6 -1.468095 1.799169 1.144389 16 6 -3.841571 0.810926 2.176587 17 6 -1.887081 2.190325 2.407919 18 6 -3.077875 1.695883 2.924733 19 1 -4.016066 -0.268010 0.332243 20 1 -0.536874 2.194990 0.751108 21 1 -4.771395 0.425905 2.576768 22 1 -1.287335 2.879556 2.989296 23 1 -3.409702 2.001526 3.909275 24 1 3.480216 0.235724 -2.558423 25 1 3.818871 0.500748 -0.853884 26 6 2.971031 -2.398804 -2.440701 27 6 3.878011 -1.593816 -1.504105 28 1 1.521076 -0.458633 4.385350 29 1 2.747356 1.363149 0.722233 30 1 0.138846 -2.033817 0.657145 31 1 3.109708 -3.473779 -2.323357 32 1 3.224871 -2.149410 -3.473678 33 1 3.803663 -1.986374 -0.484302 34 1 1.028983 -2.678211 -1.464223 35 1 0.895432 -1.940377 -3.035621 36 1 2.760930 1.306417 3.171632 37 1 0.218372 -2.136626 3.113951 38 1 4.924477 -1.665950 -1.804158 39 8 -1.178778 1.744656 -2.153994 40 1 -1.802709 2.473840 -2.171221 41 8 -2.904661 -0.361718 -1.993828 42 1 -2.719446 -0.936374 -2.739737 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11151 NET REACTION COORDINATE UP TO THIS POINT = 37.29616 # OF POINTS ALONG THE PATH = 336 # OF STEPS = 1 Calculating another point on the path. Point Number337 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 21:07:01 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455308 -0.345692 -1.319309 2 6 0 1.468071 -0.356232 0.510201 3 6 0 2.191611 0.588879 1.233618 4 6 0 0.745951 -1.325740 1.204196 5 6 0 2.198278 0.561864 2.622001 6 6 0 0.776643 -1.371064 2.589665 7 6 0 1.502391 -0.426272 3.302358 8 8 0 -0.330811 -0.557623 -1.320247 9 14 0 -1.619575 0.398654 -1.310017 10 1 0 1.212324 0.895002 -1.925459 11 6 0 1.528777 -1.994610 -2.152407 12 6 0 3.332844 -0.178495 -1.551651 13 6 0 -2.219847 0.906364 0.375682 14 6 0 -3.412578 0.419320 0.914567 15 6 0 -1.465704 1.797290 1.145641 16 6 0 -3.839246 0.809144 2.177771 17 6 0 -1.884153 2.187581 2.409621 18 6 0 -3.074946 1.693151 2.926431 19 1 0 -4.014845 -0.268048 0.332516 20 1 0 -0.534341 2.192891 0.752499 21 1 0 -4.769091 0.424146 2.577927 22 1 0 -1.283879 2.876014 2.991406 23 1 0 -3.406317 1.998072 3.911352 24 1 0 3.482334 0.234904 -2.556534 25 1 0 3.818274 0.498850 -0.851179 26 6 0 2.971578 -2.399681 -2.440402 27 6 0 3.877752 -1.595342 -1.502490 28 1 0 1.516091 -0.453883 4.384399 29 1 0 2.740446 1.367650 0.720404 30 1 0 0.141841 -2.037031 0.656561 31 1 0 3.110029 -3.474747 -2.323611 32 1 0 3.226336 -2.149655 -3.473001 33 1 0 3.801994 -1.988218 -0.482908 34 1 0 1.028963 -2.679045 -1.465122 35 1 0 0.896305 -1.941331 -3.036636 36 1 0 2.751828 1.313588 3.170027 37 1 0 0.219531 -2.137059 3.113559 38 1 0 4.924559 -1.667768 -1.801281 39 8 0 -1.177398 1.745855 -2.152638 40 1 0 -1.801031 2.475038 -2.169557 41 8 0 -2.904935 -0.359383 -1.994258 42 1 0 -2.720379 -0.933666 -2.740614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829585 0.000000 3 C 2.816559 1.392867 0.000000 4 C 2.798528 1.393927 2.399284 0.000000 5 C 4.112127 2.415741 1.388662 2.771728 0.000000 6 C 4.097811 2.414980 2.771710 1.386550 2.399647 7 C 4.622609 2.793246 2.405252 2.404896 1.386924 8 O 1.798649 2.574311 3.768197 2.849953 4.815690 9 Si 3.163707 3.662868 4.586001 3.858823 5.483011 10 H 1.402063 2.750170 3.321519 3.865739 4.665028 11 C 1.848886 3.126891 4.310329 3.510981 5.456993 12 C 1.899232 2.785715 3.106285 3.950048 4.388024 13 C 4.236438 3.900383 4.505309 3.803246 4.968346 14 C 5.410338 4.958400 5.615824 4.519124 5.866631 15 C 4.381856 3.694385 3.852785 3.827292 4.138922 16 C 6.449458 5.683881 6.108287 5.150690 6.058892 17 C 5.610204 4.616946 4.533286 4.551255 4.399352 18 C 6.535013 5.538695 5.641069 5.165177 5.401794 19 H 5.714642 5.486503 6.329803 4.954162 6.673335 20 H 3.833470 3.250599 3.199241 3.771464 3.690866 21 H 7.384053 6.617150 7.091239 5.946842 6.968869 22 H 6.038608 4.917013 4.516617 4.996905 4.197280 23 H 7.515879 6.392983 6.363401 5.968060 5.927613 24 H 2.444719 3.716391 4.019518 4.905761 5.345366 25 H 2.552647 2.847450 2.645849 4.122240 3.832928 26 C 2.788332 3.891308 4.799819 4.403392 5.915798 27 C 2.731926 3.375335 3.885896 4.148134 4.948293 28 H 5.705057 3.875725 3.386901 3.386287 2.145499 29 H 2.957626 2.152880 1.082170 3.386209 2.135254 30 H 2.913741 2.146018 3.380822 1.082029 3.853069 31 H 3.679363 4.522350 5.478177 4.759466 6.448612 32 H 3.321026 4.708903 5.542788 5.357922 6.749689 33 H 2.984023 3.016096 3.490161 3.553110 4.326116 34 H 2.376462 3.080613 4.394802 3.006126 5.345594 35 H 2.409929 3.926768 5.129800 4.287915 6.323076 36 H 4.958660 3.392787 2.142131 3.854099 1.082515 37 H 4.938264 3.392295 3.854090 2.140332 3.382492 38 H 3.743780 4.360090 4.666056 5.158550 5.654140 39 O 3.464123 4.302091 4.914829 4.939868 5.966088 40 H 4.391262 5.087654 5.574979 5.684649 6.527920 41 O 4.412195 5.039396 6.106813 4.949032 6.942718 42 H 4.449964 5.333324 6.499255 5.265994 7.428825 6 7 8 9 10 6 C 0.000000 7 C 1.388263 0.000000 8 O 4.144340 4.974571 0.000000 9 Si 4.907268 5.630379 1.604831 0.000000 10 H 5.070623 5.399998 2.204012 2.940202 0.000000 11 C 4.841669 5.675811 2.493088 4.043446 2.915734 12 C 5.010678 5.193588 3.690482 4.991788 2.405979 13 C 4.366618 4.918984 2.930511 1.860020 4.132212 14 C 4.853968 5.529330 3.930152 2.857281 5.448095 15 C 4.141473 4.290133 3.593634 2.830215 4.173442 16 C 5.121464 5.596787 5.139387 4.154528 6.508627 17 C 4.447045 4.370113 4.884766 4.135936 5.481957 18 C 4.933312 5.058190 5.534487 4.662759 6.523693 19 H 5.410150 6.267766 4.048158 2.979886 5.811578 20 H 4.218488 4.184504 3.450077 2.941257 3.450626 21 H 5.829072 6.370204 5.988152 5.003619 7.501968 22 H 4.737596 4.331868 5.593617 4.975162 5.859266 23 H 5.531283 5.508514 6.584826 5.745717 7.524425 24 H 6.031854 6.219642 4.086145 5.254531 2.446820 25 H 4.958579 4.844691 4.307095 5.458093 2.846400 26 C 5.583670 6.247571 3.943818 5.494283 3.770289 27 C 5.139350 5.485948 4.338442 5.850955 3.672223 28 H 2.146875 1.082480 5.997066 6.556340 6.459572 29 H 3.853728 3.378967 4.159755 4.906256 3.091787 30 H 2.140882 3.383175 2.513925 3.592015 4.050874 31 H 5.831848 6.597668 4.621226 6.196754 4.780639 32 H 6.585068 7.200523 4.452215 5.886870 3.964980 33 H 4.355953 4.696390 4.452844 5.981194 4.135251 34 H 4.267995 5.294146 2.523966 4.063378 3.608233 35 H 5.656393 6.545653 2.523183 3.845309 3.062575 36 H 3.383125 2.146093 5.759050 6.325904 5.339407 37 H 1.082398 2.146663 4.738790 5.420348 5.964120 38 H 6.047615 6.268945 5.392841 6.880199 4.512637 39 O 6.001908 6.454175 2.591447 1.649388 2.546828 40 H 6.639812 7.019405 3.475616 2.254575 3.411218 41 O 5.965724 6.890800 2.668277 1.641632 4.304653 42 H 6.390020 7.389637 2.805153 2.243536 4.413010 11 12 13 14 15 11 C 0.000000 12 C 2.629418 0.000000 13 C 5.372063 5.976949 0.000000 14 C 6.296854 7.206965 1.396502 0.000000 15 C 5.850004 5.848520 1.398327 2.396355 0.000000 16 C 7.444941 8.143887 2.424753 1.389134 2.770456 17 C 7.067596 6.964701 2.427162 2.774531 1.387470 18 C 7.783858 8.038412 2.802954 2.405045 2.402440 19 H 6.315663 7.585951 2.145490 1.083505 3.380076 20 H 5.498190 5.087996 2.153618 3.384682 1.085586 21 H 8.239513 9.113613 3.403096 2.146373 3.853483 22 H 7.621864 7.161251 3.405520 3.857456 2.145589 23 H 8.778714 8.944168 3.885935 3.387214 3.384589 24 H 2.991728 1.096830 6.446985 7.721552 6.374185 25 H 3.626615 1.088623 6.174963 7.443749 5.796004 26 C 1.526008 2.419516 6.768394 7.743386 7.082637 27 C 2.469715 1.518815 6.853232 7.940400 6.861128 28 H 6.715938 6.213946 5.646000 6.090484 4.944536 29 H 4.585410 2.811359 4.993609 6.228703 4.249367 30 H 3.133001 4.302658 3.784182 4.328293 4.186337 31 H 2.172665 3.392764 7.408637 8.257963 7.795346 32 H 2.156320 2.754705 7.335703 8.362151 7.676293 33 H 2.820423 2.153465 6.736345 7.732995 6.688115 34 H 1.091158 3.401192 5.176726 5.915240 5.751263 35 H 1.088448 3.354026 5.428046 6.304851 6.086692 36 H 6.385008 4.985794 5.717669 6.624705 4.703156 37 H 5.428150 5.940781 4.765392 4.956093 4.710819 38 H 3.429498 2.194038 7.899865 9.013302 7.843879 39 O 4.616759 4.940303 2.860742 4.020381 3.311255 40 H 5.573658 5.812032 3.019004 4.041644 3.400342 41 O 4.728296 6.256078 2.772738 3.053742 4.072050 42 H 4.418926 6.214936 3.653430 3.958542 4.912771 16 17 18 19 20 16 C 0.000000 17 C 2.403379 0.000000 18 C 1.387845 1.389080 0.000000 19 H 2.143862 3.858022 3.384982 0.000000 20 H 3.855976 2.137305 3.380887 4.283283 0.000000 21 H 1.083033 3.385395 2.145216 2.467770 4.939003 22 H 3.385831 1.082932 2.147396 4.940951 2.457878 23 H 2.146224 2.146647 1.082982 4.279447 4.273704 24 H 8.737787 7.568014 8.671062 8.050296 5.560314 25 H 8.240657 6.782500 7.950672 7.959084 4.938301 26 C 8.832406 8.254927 9.061712 7.813005 6.601349 27 C 8.881325 7.925571 8.875221 8.211093 6.237167 28 H 5.928244 4.736955 5.273808 6.858830 4.939674 29 H 6.762262 4.991258 6.228266 6.961317 3.377319 30 H 5.124826 5.002521 5.423493 4.529056 4.284701 31 H 9.322370 8.911077 9.618941 8.252379 7.407159 32 H 9.518832 8.918182 9.768626 8.393874 7.131287 33 H 8.561132 7.624715 8.512836 8.045301 6.149122 34 H 7.009821 6.869056 7.432625 5.872343 5.576516 35 H 7.561785 7.378386 8.033584 6.186312 5.787580 36 H 6.684406 4.778535 5.844203 7.506058 4.173311 37 H 5.101909 4.860404 5.055601 5.399754 4.989128 38 H 9.938421 8.885605 9.881251 9.296519 7.157239 39 O 5.168684 4.637761 5.422214 4.275850 3.008850 40 H 5.082203 4.588945 5.310679 4.322715 3.197268 41 O 4.432180 5.188755 5.334321 2.579558 4.436045 42 H 5.336644 6.079999 6.256300 3.400415 5.172617 21 22 23 24 25 21 H 0.000000 22 H 4.281276 0.000000 23 H 2.472330 2.474233 0.000000 24 H 9.720315 7.776367 9.612274 0.000000 25 H 9.247009 6.815301 8.782031 1.758056 0.000000 26 C 9.647569 8.685989 10.018111 2.686149 3.412331 27 C 9.772207 8.174996 9.761146 2.148759 2.193943 28 H 6.598317 4.568202 5.519598 7.246867 5.798191 29 H 7.793185 4.860843 6.954299 3.545679 2.094373 30 H 5.819475 5.623360 6.282128 5.161837 4.713823 31 H 10.065136 9.374859 10.549373 3.735555 4.296410 32 H 10.352055 9.348152 10.757527 2.567405 3.773449 33 H 9.415503 7.848420 9.335939 3.056858 2.514238 34 H 7.719681 7.487894 8.393664 3.962488 4.272728 35 H 8.319586 8.018559 9.072264 3.413801 4.389602 36 H 7.596440 4.331282 6.240258 5.872879 4.239245 37 H 5.633207 5.235079 5.557207 6.958595 5.968091 38 H 10.840684 9.064243 10.745978 2.504113 2.611664 39 O 6.084851 5.267806 6.465575 4.915202 5.310891 40 H 5.962729 5.202285 6.307289 5.751686 6.100822 41 O 4.999387 6.160557 6.378495 6.439452 6.873481 42 H 5.858989 7.030878 7.301661 6.314514 6.955289 26 27 28 29 30 26 C 0.000000 27 C 1.532250 0.000000 28 H 7.244479 6.444830 0.000000 29 H 4.923099 3.874797 4.271052 0.000000 30 H 4.210714 4.337468 4.276879 4.283536 0.000000 31 H 1.090218 2.189931 7.527526 5.731617 4.445064 32 H 1.092555 2.148143 8.218231 5.494741 5.155588 33 H 2.165797 1.095281 5.591976 3.719770 3.833731 34 H 2.191568 3.048181 6.277383 4.907285 2.387616 35 H 2.207337 3.370806 7.593970 5.335313 3.770687 36 H 6.731535 5.618007 2.475014 2.450245 4.935198 37 H 6.203967 5.914723 2.475718 4.936110 2.460259 38 H 2.181354 1.091021 7.166157 4.510322 5.389967 39 O 5.872162 6.094329 7.404497 4.873081 4.893078 40 H 6.827448 7.018657 7.907984 5.495744 5.667492 41 O 6.236607 6.911894 7.761550 6.497874 4.373121 42 H 5.885380 6.745821 8.303233 6.862603 4.577173 31 32 33 34 35 31 H 0.000000 32 H 1.757981 0.000000 33 H 2.465111 3.049279 0.000000 34 H 2.387673 3.023291 3.021869 0.000000 35 H 2.785739 2.379676 3.868689 1.741113 0.000000 36 H 7.296336 7.506599 5.034749 6.355627 7.249836 37 H 6.301365 7.240429 5.078460 4.681159 6.190414 38 H 2.613527 2.431219 1.760952 4.038732 4.222294 39 O 6.757659 6.025881 6.444040 4.992039 4.321694 40 H 7.716358 6.954220 7.359302 5.921965 5.247072 41 O 6.781870 6.556237 7.065421 4.597431 4.247180 42 H 6.373746 6.113791 6.982167 4.327908 3.766088 36 37 38 39 40 36 H 0.000000 37 H 4.280499 0.000000 38 H 6.190569 6.820057 0.000000 39 O 6.629965 6.690385 7.000726 0.000000 40 H 7.112569 7.298316 7.907720 0.959641 0.000000 41 O 7.840130 6.245976 7.940409 2.727910 3.046848 42 H 8.362468 6.660523 7.737333 3.147434 3.576391 41 42 41 O 0.000000 42 H 0.959641 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3913001 0.2213052 0.1654692 Leave Link 202 at Tue Mar 6 21:07:02 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2069.7589133806 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033218580 Hartrees. Nuclear repulsion after empirical dispersion term = 2069.7555915226 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3428 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.79D-10 GePol: Maximum weight of points = 0.20454 GePol: Number of points with low weight = 194 GePol: Fraction of low-weight points (<1% of avg) = 5.66% GePol: Cavity surface area = 386.286 Ang**2 GePol: Cavity volume = 490.967 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150960867 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2069.7404954358 Hartrees. Leave Link 301 at Tue Mar 6 21:07:02 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45145 LenP2D= 97848. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.55D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 875 875 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 21:07:05 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 21:07:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000000 -0.000024 0.000047 Rot= 1.000000 -0.000014 0.000013 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46673991509 Leave Link 401 at Tue Mar 6 21:07:14 2018, MaxMem= 3087007744 cpu: 102.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35253552. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 1444 1197. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-11 for 1518 1444. E= -1479.00875370695 DIIS: error= 1.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00875370695 IErMin= 1 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=5.75D-04 OVMax= 9.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.59D-06 CP: 1.00D+00 E= -1479.00877606608 Delta-E= -0.000022359121 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00877606608 IErMin= 2 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.110D+01 Coeff: -0.103D+00 0.110D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.31D-05 DE=-2.24D-05 OVMax= 2.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.08D+00 E= -1479.00877736822 Delta-E= -0.000001302143 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00877736822 IErMin= 3 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.359D+00 0.689D+00 Coeff: -0.487D-01 0.359D+00 0.689D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=5.44D-05 DE=-1.30D-06 OVMax= 8.60D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 1.11D+00 7.91D-01 E= -1479.00877747998 Delta-E= -0.000000111757 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00877747998 IErMin= 4 ErrMin= 5.02D-06 ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.110D+00 0.380D+00 0.728D+00 Coeff: 0.198D-02-0.110D+00 0.380D+00 0.728D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=2.16D-05 DE=-1.12D-07 OVMax= 4.31D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.11D+00 9.79D-01 8.00D-01 E= -1479.00877753181 Delta-E= -0.000000051837 Rises=F Damp=F DIIS: error= 9.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00877753181 IErMin= 5 ErrMin= 9.12D-07 ErrMax= 9.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-02-0.604D-01 0.109D+00 0.268D+00 0.681D+00 Coeff: 0.309D-02-0.604D-01 0.109D+00 0.268D+00 0.681D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.77D-08 MaxDP=5.34D-06 DE=-5.18D-08 OVMax= 1.11D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.91D-08 CP: 1.00D+00 1.11D+00 9.97D-01 8.33D-01 8.21D-01 E= -1479.00877753342 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00877753342 IErMin= 6 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.145D-01 0.370D-02 0.338D-01 0.304D+00 0.672D+00 Coeff: 0.118D-02-0.145D-01 0.370D-02 0.338D-01 0.304D+00 0.672D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.01D-06 DE=-1.61D-09 OVMax= 4.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.11D+00 1.00D+00 8.34D-01 8.80D-01 CP: 8.30D-01 E= -1479.00877753364 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00877753364 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04 0.315D-02-0.133D-01-0.239D-01 0.201D-01 0.241D+00 Coeff-Com: 0.773D+00 Coeff: 0.101D-04 0.315D-02-0.133D-01-0.239D-01 0.201D-01 0.241D+00 Coeff: 0.773D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=4.56D-07 DE=-2.16D-10 OVMax= 1.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.03D-09 CP: 1.00D+00 1.11D+00 1.00D+00 8.38D-01 8.98D-01 CP: 9.17D-01 8.97D-01 E= -1479.00877753373 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00877753373 IErMin= 8 ErrMin= 5.84D-08 ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-04 0.275D-02-0.706D-02-0.149D-01-0.123D-01 0.701D-01 Coeff-Com: 0.383D+00 0.578D+00 Coeff: -0.851D-04 0.275D-02-0.706D-02-0.149D-01-0.123D-01 0.701D-01 Coeff: 0.383D+00 0.578D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=1.39D-07 DE=-9.23D-11 OVMax= 4.54D-07 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00877753 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0036 KE= 1.473736731796D+03 PE=-7.619084862424D+03 EE= 2.596598857659D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 11778.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38659049D+02 Leave Link 801 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 21:23:41 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 21:23:42 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45145 LenP2D= 97848. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 21:24:04 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 21:24:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 21:28:59 2018, MaxMem= 3087007744 cpu: 3538.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12762783D-01-1.79355036D-01 1.78268384D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004987 -0.000080810 -0.000099191 2 6 -0.000066394 0.000029179 -0.000035119 3 6 -0.000215203 0.000133174 -0.000059516 4 6 0.000012450 -0.000037581 -0.000034001 5 6 -0.000265056 0.000195054 -0.000060765 6 6 -0.000019657 0.000035572 -0.000020873 7 6 -0.000175949 0.000136470 -0.000050807 8 8 -0.000010529 -0.000026516 -0.000115501 9 14 0.000064380 0.000042415 -0.000014035 10 1 0.000002947 -0.000005398 -0.000006085 11 6 0.000015662 -0.000035626 -0.000025897 12 6 0.000012826 -0.000051075 0.000056377 13 6 0.000071248 -0.000037348 0.000027737 14 6 0.000069321 -0.000035604 0.000029184 15 6 0.000096569 -0.000075260 0.000050706 16 6 0.000093828 -0.000074048 0.000047561 17 6 0.000119061 -0.000112007 0.000067596 18 6 0.000117352 -0.000109931 0.000068651 19 1 0.000003960 -0.000000619 0.000000961 20 1 0.000008760 -0.000006047 0.000004868 21 1 0.000007786 -0.000006123 0.000003891 22 1 0.000011492 -0.000011510 0.000006810 23 1 0.000011299 -0.000011512 0.000006619 24 1 0.000006726 -0.000003026 0.000006323 25 1 -0.000002170 -0.000003553 0.000010005 26 6 0.000021789 -0.000035553 0.000014041 27 6 -0.000009813 -0.000060872 0.000066053 28 1 -0.000017521 0.000014739 -0.000005444 29 1 -0.000022931 0.000013463 -0.000007359 30 1 0.000021257 0.000005210 0.000009274 31 1 0.000001110 -0.000004769 -0.000000531 32 1 0.000004990 -0.000000933 0.000001673 33 1 -0.000005462 -0.000005633 0.000004154 34 1 -0.000000097 -0.000002553 -0.000003192 35 1 0.000003340 -0.000003289 -0.000003159 36 1 -0.000031383 0.000027480 -0.000004707 37 1 0.000007838 0.000004413 -0.000002359 38 1 -0.000001772 -0.000005672 0.000009989 39 8 0.000159219 -0.000052806 0.000070290 40 1 -0.000082112 0.000119345 0.000010308 41 8 -0.000011347 0.000130730 -0.000020208 42 1 -0.000002829 0.000008430 -0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265056 RMS 0.000062056 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 21:28:59 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt337 Step number 1 out of a maximum of 300 Point Number: 337 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455308 -0.345692 -1.319309 2 6 1.468071 -0.356232 0.510201 3 6 2.191611 0.588879 1.233618 4 6 0.745951 -1.325740 1.204196 5 6 2.198278 0.561864 2.622001 6 6 0.776643 -1.371064 2.589665 7 6 1.502391 -0.426272 3.302358 8 8 -0.330811 -0.557623 -1.320247 9 14 -1.619575 0.398654 -1.310017 10 1 1.212324 0.895002 -1.925459 11 6 1.528777 -1.994610 -2.152407 12 6 3.332844 -0.178495 -1.551651 13 6 -2.219847 0.906364 0.375682 14 6 -3.412578 0.419320 0.914567 15 6 -1.465704 1.797290 1.145641 16 6 -3.839246 0.809144 2.177771 17 6 -1.884153 2.187581 2.409621 18 6 -3.074946 1.693151 2.926431 19 1 -4.014845 -0.268048 0.332516 20 1 -0.534341 2.192891 0.752499 21 1 -4.769091 0.424146 2.577927 22 1 -1.283879 2.876014 2.991406 23 1 -3.406317 1.998072 3.911352 24 1 3.482334 0.234904 -2.556534 25 1 3.818274 0.498850 -0.851179 26 6 2.971578 -2.399681 -2.440402 27 6 3.877752 -1.595342 -1.502490 28 1 1.516091 -0.453883 4.384399 29 1 2.740446 1.367650 0.720404 30 1 0.141841 -2.037031 0.656561 31 1 3.110029 -3.474747 -2.323611 32 1 3.226336 -2.149655 -3.473001 33 1 3.801994 -1.988218 -0.482908 34 1 1.028963 -2.679045 -1.465122 35 1 0.896305 -1.941331 -3.036636 36 1 2.751828 1.313588 3.170027 37 1 0.219531 -2.137059 3.113559 38 1 4.924559 -1.667768 -1.801281 39 8 -1.177398 1.745855 -2.152638 40 1 -1.801031 2.475038 -2.169557 41 8 -2.904935 -0.359383 -1.994258 42 1 -2.720379 -0.933666 -2.740614 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11150 NET REACTION COORDINATE UP TO THIS POINT = 37.40766 # OF POINTS ALONG THE PATH = 337 # OF STEPS = 1 Calculating another point on the path. Point Number338 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 21:29:00 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455232 -0.346484 -1.320275 2 6 0 1.466332 -0.355625 0.509163 3 6 0 2.186473 0.592336 1.232185 4 6 0 0.746333 -1.326437 1.203447 5 6 0 2.191873 0.566854 2.620599 6 6 0 0.775982 -1.370301 2.588993 7 6 0 1.498314 -0.422668 3.301334 8 8 0 -0.330947 -0.558232 -1.322450 9 14 0 -1.618933 0.399131 -1.310174 10 1 0 1.213022 0.893860 -1.927393 11 6 0 1.529168 -1.995497 -2.153030 12 6 0 3.333148 -0.179728 -1.550270 13 6 0 -2.218083 0.905488 0.376368 14 6 0 -3.410833 0.418447 0.915247 15 6 0 -1.463343 1.795442 1.146873 16 6 0 -3.836907 0.807302 2.178946 17 6 0 -1.881274 2.184863 2.411298 18 6 0 -3.072050 1.690410 2.928103 19 1 0 -4.013576 -0.268150 0.332782 20 1 0 -0.531800 2.190808 0.753924 21 1 0 -4.766741 0.422275 2.579096 22 1 0 -1.280485 2.872505 2.993491 23 1 0 -3.402972 1.994596 3.913401 24 1 0 3.484363 0.234044 -2.554725 25 1 0 3.817617 0.497084 -0.848605 26 6 0 2.972151 -2.400578 -2.440003 27 6 0 3.877495 -1.596803 -1.500833 28 1 0 1.511090 -0.449112 4.383417 29 1 0 2.733638 1.372015 0.718513 30 1 0 0.144676 -2.039920 0.656059 31 1 0 3.110386 -3.475721 -2.323670 32 1 0 3.227844 -2.150009 -3.472237 33 1 0 3.800340 -1.989927 -0.481450 34 1 0 1.028919 -2.679872 -1.465998 35 1 0 0.897235 -1.942315 -3.037648 36 1 0 2.742633 1.320849 3.168375 37 1 0 0.220639 -2.137331 3.113207 38 1 0 4.924639 -1.669517 -1.798361 39 8 0 -1.176088 1.746985 -2.151409 40 1 0 -1.797561 2.478806 -2.163427 41 8 0 -2.905199 -0.357119 -1.994629 42 1 0 -2.721414 -0.930772 -2.741672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829495 0.000000 3 C 2.816230 1.392837 0.000000 4 C 2.798575 1.393881 2.399275 0.000000 5 C 4.111851 2.415686 1.388658 2.771725 0.000000 6 C 4.097799 2.414921 2.771707 1.386557 2.399649 7 C 4.622438 2.793159 2.405239 2.404871 1.386931 8 O 1.798688 2.574115 3.766613 2.851461 4.814362 9 Si 3.163311 3.660397 4.580615 3.858803 5.477349 10 H 1.402038 2.749943 3.319858 3.866481 4.663616 11 C 1.848835 3.127363 4.311451 3.510899 5.458237 12 C 1.899282 2.785176 3.106928 3.948356 4.388171 13 C 4.235478 3.896532 4.497844 3.801751 4.959734 14 C 5.409368 4.954880 5.608968 4.517710 5.858375 15 C 4.380953 3.690090 3.843943 3.825179 4.128184 16 C 6.448450 5.680222 6.101120 5.148837 6.049715 17 C 5.609334 4.612881 4.524712 4.548895 4.387742 18 C 6.534060 5.534839 5.633291 5.162931 5.391272 19 H 5.713720 5.483444 6.323762 4.953258 6.666253 20 H 3.832552 3.246039 3.189491 3.769179 3.679687 21 H 7.383023 6.613695 7.084509 5.945114 6.960239 22 H 6.037766 4.913015 4.507900 4.994333 4.184775 23 H 7.514929 6.389249 6.355875 5.965722 5.917099 24 H 2.445047 3.715854 4.019152 4.904669 5.344650 25 H 2.552439 2.845907 2.645637 4.119337 3.831879 26 C 2.788214 3.891902 4.802061 4.402588 5.918124 27 C 2.731897 3.375546 3.888609 4.146132 4.950651 28 H 5.704889 3.875641 3.386889 3.386261 2.145502 29 H 2.957062 2.152819 1.082196 3.386176 2.135352 30 H 2.913963 2.145974 3.380773 1.081981 3.853012 31 H 3.679465 4.523588 5.481497 4.759068 6.452277 32 H 3.320512 4.708958 5.544051 5.357070 6.751092 33 H 2.983968 3.016596 3.494166 3.550501 4.329782 34 H 2.376484 3.081349 4.396301 3.006257 5.347333 35 H 2.409856 3.927000 5.130114 4.288236 6.323589 36 H 4.958365 3.392775 2.142167 3.854125 1.082545 37 H 4.938331 3.392237 3.854066 2.140347 3.382461 38 H 3.743764 4.360145 4.668805 5.156239 5.656552 39 O 3.463703 4.299069 4.908028 4.939300 5.958853 40 H 4.390197 5.082297 5.564304 5.682175 6.515984 41 O 4.412281 5.037783 6.102369 4.949843 6.937881 42 H 4.450408 5.332536 6.496057 5.267427 7.425444 6 7 8 9 10 6 C 0.000000 7 C 1.388238 0.000000 8 O 4.145376 4.974330 0.000000 9 Si 4.906120 5.626597 1.604868 0.000000 10 H 5.071013 5.399465 2.204170 2.940355 0.000000 11 C 4.841997 5.676692 2.493115 4.044155 2.915347 12 C 5.008998 5.192658 3.690631 4.991576 2.406190 13 C 4.363411 4.912335 2.930826 1.860054 4.132787 14 C 4.850821 5.522736 3.930253 2.857232 5.448546 15 C 4.137175 4.281720 3.594392 2.830366 4.174552 16 C 5.117503 5.589022 5.139670 4.154512 6.509323 17 C 4.442047 4.360390 4.885587 4.136063 5.483210 18 C 4.928519 5.049023 5.535091 4.662825 6.524735 19 H 5.407873 6.262357 4.047925 2.979745 5.811711 20 H 4.214175 4.176233 3.450927 2.941508 3.451947 21 H 5.825393 6.362898 5.988299 5.003563 7.502559 22 H 4.732239 4.321419 5.594544 4.975305 5.860691 23 H 5.526323 5.499127 6.585469 5.745784 7.525549 24 H 6.030514 6.218448 4.086905 5.255454 2.447018 25 H 4.955376 4.842222 4.306832 5.456988 2.846951 26 C 5.583496 6.248782 3.943808 5.494810 3.769699 27 C 5.137837 5.486339 4.338368 5.850712 3.672162 28 H 2.146843 1.082481 5.996827 6.552369 6.459005 29 H 3.853753 3.379035 4.157290 4.899688 3.088967 30 H 2.140834 3.383094 2.517165 3.595186 4.052487 31 H 5.832366 6.600044 4.621359 6.197428 4.780195 32 H 6.584686 7.201129 4.452004 5.887605 3.963735 33 H 4.354113 4.697349 4.452479 5.980210 4.135360 34 H 4.268712 5.295541 2.524124 4.063947 3.608094 35 H 5.656942 6.546245 2.523098 3.846770 3.062071 36 H 3.383148 2.146126 5.757200 6.319037 5.337498 37 H 1.082377 2.146606 4.740555 5.420698 5.964947 38 H 6.045640 6.269069 5.392831 6.880114 4.512611 39 O 5.999955 6.449204 2.591420 1.649393 2.546733 40 H 6.635077 7.010347 3.475888 2.254994 3.410480 41 O 5.965502 6.887848 2.668153 1.641606 4.304557 42 H 6.390693 7.387977 2.804872 2.243500 4.412722 11 12 13 14 15 11 C 0.000000 12 C 2.629577 0.000000 13 C 5.371727 5.975432 0.000000 14 C 6.296432 7.205405 1.396514 0.000000 15 C 5.849418 5.846555 1.398331 2.396347 0.000000 16 C 7.444223 8.141926 2.424772 1.389130 2.770451 17 C 7.066797 6.962436 2.427176 2.774517 1.387475 18 C 7.782996 8.036156 2.802983 2.405047 2.402447 19 H 6.315457 7.584725 2.145488 1.083503 3.380065 20 H 5.497556 5.085920 2.153636 3.384689 1.085585 21 H 8.238756 9.111656 3.403111 2.146368 3.853477 22 H 7.620910 7.158736 3.405522 3.857445 2.145577 23 H 8.777723 8.941739 3.885965 3.387216 3.384597 24 H 2.992491 1.096816 6.446707 7.721298 6.373350 25 H 3.626497 1.088632 6.172279 7.440958 5.792772 26 C 1.525990 2.419528 6.767610 7.742551 7.081375 27 C 2.469606 1.518835 6.851381 7.938413 6.858734 28 H 6.716902 6.212979 5.638982 6.083271 4.935635 29 H 4.586571 2.813307 4.985404 6.221134 4.239980 30 H 3.132056 4.300530 3.786329 4.330403 4.187675 31 H 2.172655 3.392836 7.407953 8.257204 7.794153 32 H 2.156312 2.754461 7.335254 8.361759 7.675285 33 H 2.820006 2.153478 6.733550 7.729945 6.684820 34 H 1.091160 3.401072 5.176112 5.914500 5.750382 35 H 1.088448 3.354500 5.428692 6.305397 6.087148 36 H 6.386548 4.986588 5.707586 6.614836 4.690623 37 H 5.428224 5.938681 4.764074 4.954858 4.708393 38 H 3.429471 2.194052 7.898010 9.011290 7.841343 39 O 4.617855 4.940324 2.860686 4.020382 3.311121 40 H 5.575538 5.811019 3.017073 4.040540 3.396582 41 O 4.730009 6.256668 2.772711 3.053612 4.072038 42 H 4.421265 6.216206 3.653405 3.958377 4.912817 16 17 18 19 20 16 C 0.000000 17 C 2.403364 0.000000 18 C 1.387848 1.389071 0.000000 19 H 2.143859 3.858006 3.384984 0.000000 20 H 3.855970 2.137289 3.380876 4.283293 0.000000 21 H 1.083032 3.385379 2.145216 2.467766 4.938996 22 H 3.385829 1.082935 2.147401 4.940938 2.457824 23 H 2.146229 2.146643 1.082982 4.279449 4.273689 24 H 8.737120 7.566845 8.670004 8.050403 5.559286 25 H 8.237356 6.778859 7.947016 7.956686 4.935001 26 C 8.831107 8.253310 9.060084 7.812552 6.599976 27 C 8.878767 7.922701 8.872284 8.209535 6.234727 28 H 5.919404 4.726014 5.263142 6.852906 4.931105 29 H 6.754541 4.982334 6.220102 6.954410 3.366714 30 H 5.126291 5.003412 5.424470 4.531527 4.285587 31 H 9.321090 8.909478 9.617304 8.252035 7.405853 32 H 9.517997 8.916849 9.767387 8.393911 7.130082 33 H 8.557438 7.620867 8.508800 8.042685 6.145904 34 H 7.008728 6.867918 7.431382 5.871863 5.575610 35 H 7.562100 7.378667 8.033810 6.186978 5.787994 36 H 6.673308 4.764473 5.831368 7.497457 4.160327 37 H 5.099744 4.857168 5.052491 5.399368 4.986499 38 H 9.935708 8.882451 9.878037 9.295014 7.154649 39 O 5.168649 4.637598 5.422113 4.275899 3.008828 40 H 5.080262 4.584923 5.307501 4.322910 3.193122 41 O 4.432006 5.188669 5.334182 2.579391 4.436158 42 H 5.336451 6.079977 6.256188 3.400150 5.172801 21 22 23 24 25 21 H 0.000000 22 H 4.281277 0.000000 23 H 2.472333 2.474249 0.000000 24 H 9.719685 7.774828 9.611013 0.000000 25 H 9.243697 6.811386 8.778163 1.758151 0.000000 26 C 9.646259 8.684076 10.016261 2.686402 3.412302 27 C 9.769612 8.171807 9.757934 2.148777 2.193935 28 H 6.589845 4.556087 5.508233 7.245574 5.795638 29 H 7.785850 4.851822 6.946430 3.545794 2.096754 30 H 5.820867 5.623753 6.282786 5.160771 4.710722 31 H 10.063827 9.372936 10.547476 3.735720 4.296413 32 H 10.351264 9.346461 10.756074 2.567361 3.773378 33 H 9.411724 7.844313 9.331605 3.056855 2.514026 34 H 7.718535 7.486607 8.392273 3.963009 4.272125 35 H 8.319839 8.018703 9.072383 3.415111 4.389898 36 H 7.585868 4.315519 6.227155 5.872409 4.239141 37 H 5.631236 5.231268 5.553709 6.957066 5.964424 38 H 10.837923 9.060650 10.742395 2.504002 2.611837 39 O 6.084843 5.267607 6.465465 4.916448 5.310051 40 H 5.961281 5.197708 6.303938 5.752460 6.098049 41 O 4.999175 6.160479 6.378334 6.441248 6.873084 42 H 5.858726 7.030881 7.301527 6.316915 6.955674 26 27 28 29 30 26 C 0.000000 27 C 1.532234 0.000000 28 H 7.245826 6.445268 0.000000 29 H 4.926010 3.879148 4.271142 0.000000 30 H 4.208360 4.333876 4.276793 4.283448 0.000000 31 H 1.090218 2.189942 7.530148 5.735622 4.442493 32 H 1.092553 2.148143 8.218979 5.496479 5.153725 33 H 2.165748 1.095282 5.593006 3.725644 3.828878 34 H 2.191538 3.047726 6.278888 4.908761 2.386326 35 H 2.207365 3.370924 7.594649 5.335344 3.770855 36 H 6.734657 5.621576 2.475032 2.450413 4.935168 37 H 6.203085 5.912202 2.475638 4.936115 2.460251 38 H 2.181367 1.091018 7.166317 4.515092 5.386039 39 O 5.873113 6.094495 7.399170 4.864464 4.895604 40 H 6.828985 7.018254 7.898167 5.482912 5.669275 41 O 6.238375 6.912712 7.758321 6.492112 4.377180 42 H 5.887955 6.747509 8.301385 6.858083 4.581404 31 32 33 34 35 31 H 0.000000 32 H 1.757986 0.000000 33 H 2.465237 3.049293 0.000000 34 H 2.387777 3.023412 3.020949 0.000000 35 H 2.785523 2.379862 3.868390 1.741096 0.000000 36 H 7.301019 7.508663 5.039961 6.357672 7.250411 37 H 6.300917 7.239580 5.075189 4.681537 6.191029 38 H 2.613395 2.431429 1.760956 4.038305 4.222585 39 O 6.758712 6.027086 6.443455 4.992885 4.323774 40 H 7.718162 6.956552 7.357658 5.923458 5.250952 41 O 6.783893 6.558354 7.065411 4.599121 4.249617 42 H 6.376628 6.116693 6.983101 4.330323 3.769011 36 37 38 39 40 36 H 0.000000 37 H 4.280480 0.000000 38 H 6.194507 6.816888 0.000000 39 O 6.621032 6.689913 7.001142 0.000000 40 H 7.098052 7.295527 7.907580 0.960175 0.000000 41 O 7.833913 6.247399 7.941490 2.727940 3.049234 42 H 8.357887 6.662662 7.739360 3.147511 3.579539 41 42 41 O 0.000000 42 H 0.959651 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3915163 0.2214204 0.1655741 Leave Link 202 at Tue Mar 6 21:29:00 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2070.0751371074 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033222858 Hartrees. Nuclear repulsion after empirical dispersion term = 2070.0718148217 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3428 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20452 GePol: Number of points with low weight = 198 GePol: Fraction of low-weight points (<1% of avg) = 5.78% GePol: Cavity surface area = 386.047 Ang**2 GePol: Cavity volume = 490.919 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150919062 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2070.0567229155 Hartrees. Leave Link 301 at Tue Mar 6 21:29:00 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45149 LenP2D= 97873. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.54D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 877 878 878 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 21:29:03 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 21:29:04 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000008 -0.000006 0.000072 Rot= 1.000000 -0.000019 0.000013 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46672549064 Leave Link 401 at Tue Mar 6 21:29:12 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35253552. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2133 1663. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2690. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-11 for 1469 1444. E= -1479.00877129581 DIIS: error= 1.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00877129581 IErMin= 1 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=6.08D-04 OVMax= 8.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 E= -1479.00879751532 Delta-E= -0.000026219510 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00879751532 IErMin= 2 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.111D+01 Coeff: -0.109D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=1.30D-04 DE=-2.62D-05 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.09D+00 E= -1479.00879900288 Delta-E= -0.000001487561 Rises=F Damp=F DIIS: error= 8.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00879900288 IErMin= 3 ErrMin= 8.45D-06 ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.316D+00 0.730D+00 Coeff: -0.456D-01 0.316D+00 0.730D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=7.50D-05 DE=-1.49D-06 OVMax= 7.48D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 1.00D+00 1.12D+00 8.32D-01 E= -1479.00879910347 Delta-E= -0.000000100590 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00879910347 IErMin= 4 ErrMin= 4.91D-06 ErrMax= 4.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.105D+00 0.394D+00 0.708D+00 Coeff: 0.212D-02-0.105D+00 0.394D+00 0.708D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=3.12D-05 DE=-1.01D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.11D+00 1.02D+00 7.64D-01 E= -1479.00879915102 Delta-E= -0.000000047552 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00879915102 IErMin= 5 ErrMin= 9.24D-07 ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-02-0.585D-01 0.113D+00 0.271D+00 0.671D+00 Coeff: 0.325D-02-0.585D-01 0.113D+00 0.271D+00 0.671D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=7.36D-06 DE=-4.76D-08 OVMax= 9.73D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.63D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.08D-01 8.16D-01 E= -1479.00879915281 Delta-E= -0.000000001785 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00879915281 IErMin= 6 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.138D-01 0.121D-02 0.330D-01 0.313D+00 0.666D+00 Coeff: 0.124D-02-0.138D-01 0.121D-02 0.330D-01 0.313D+00 0.666D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=2.65D-06 DE=-1.78D-09 OVMax= 3.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 1.00D+00 1.11D+00 1.04D+00 8.08D-01 8.80D-01 CP: 8.24D-01 E= -1479.00879915313 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00879915313 IErMin= 7 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 3.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.366D-02-0.138D-01-0.245D-01 0.561D-02 0.182D+00 Coeff-Com: 0.847D+00 Coeff: -0.694D-04 0.366D-02-0.138D-01-0.245D-01 0.561D-02 0.182D+00 Coeff: 0.847D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=5.53D-07 DE=-3.21D-10 OVMax= 1.13D-06 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00879915 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0036 KE= 1.473736032272D+03 PE=-7.619716111131D+03 EE= 2.596914556790D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Tue Mar 6 21:43:52 2018, MaxMem= 3087007744 cpu: 10496.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 21:43:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38291550D+02 Leave Link 801 at Tue Mar 6 21:43:52 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 21:43:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 21:43:53 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 21:43:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 21:43:53 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45149 LenP2D= 97873. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 21:44:15 2018, MaxMem= 3087007744 cpu: 263.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 21:44:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 21:49:10 2018, MaxMem= 3087007744 cpu: 3537.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.13712710D-01-1.78288865D-01 1.81358273D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000010887 -0.000081618 -0.000101327 2 6 -0.000067326 0.000024128 -0.000044668 3 6 -0.000197735 0.000142398 -0.000048513 4 6 0.000018679 -0.000020557 -0.000018059 5 6 -0.000248485 0.000212553 -0.000053980 6 6 -0.000024615 0.000030111 -0.000031522 7 6 -0.000165608 0.000151844 -0.000035354 8 8 -0.000009224 -0.000033214 -0.000118483 9 14 0.000053785 0.000047605 -0.000010996 10 1 0.000002364 -0.000003851 -0.000005919 11 6 0.000015520 -0.000035754 -0.000024746 12 6 0.000009798 -0.000051445 0.000053869 13 6 0.000070437 -0.000035071 0.000029090 14 6 0.000069746 -0.000034135 0.000027238 15 6 0.000096538 -0.000072278 0.000051141 16 6 0.000092183 -0.000074522 0.000045045 17 6 0.000118719 -0.000109984 0.000067479 18 6 0.000115383 -0.000107760 0.000067437 19 1 0.000003515 -0.000001069 0.000000391 20 1 0.000005900 -0.000006438 0.000004531 21 1 0.000006935 -0.000006318 0.000003720 22 1 0.000010356 -0.000010885 0.000006531 23 1 0.000010676 -0.000010858 0.000006563 24 1 0.000006655 -0.000001266 0.000001868 25 1 0.000000585 -0.000001541 0.000011157 26 6 0.000020970 -0.000035717 0.000017610 27 6 -0.000009888 -0.000055685 0.000066513 28 1 -0.000016260 0.000014530 -0.000006009 29 1 -0.000019343 0.000016117 -0.000006539 30 1 -0.000001334 -0.000028352 -0.000012604 31 1 0.000001141 -0.000005911 0.000000261 32 1 0.000005225 -0.000000728 -0.000000104 33 1 -0.000005087 -0.000005950 0.000006298 34 1 -0.000000160 -0.000002892 -0.000002944 35 1 0.000003306 -0.000003301 -0.000002985 36 1 -0.000034726 0.000009913 -0.000014472 37 1 -0.000000086 -0.000007771 0.000000912 38 1 0.000000037 -0.000004951 0.000009338 39 8 -0.000173667 0.000394915 0.000077820 40 1 0.000264013 -0.000321436 0.000007294 41 8 -0.000013362 0.000111977 -0.000028355 42 1 -0.000004672 0.000015165 0.000005472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394915 RMS 0.000078697 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 21:49:10 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt338 Step number 1 out of a maximum of 300 Point Number: 338 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455232 -0.346484 -1.320275 2 6 1.466332 -0.355625 0.509163 3 6 2.186473 0.592336 1.232185 4 6 0.746333 -1.326437 1.203447 5 6 2.191873 0.566854 2.620599 6 6 0.775982 -1.370301 2.588993 7 6 1.498314 -0.422668 3.301334 8 8 -0.330947 -0.558232 -1.322450 9 14 -1.618933 0.399131 -1.310174 10 1 1.213022 0.893860 -1.927393 11 6 1.529168 -1.995497 -2.153030 12 6 3.333148 -0.179728 -1.550270 13 6 -2.218083 0.905488 0.376368 14 6 -3.410833 0.418447 0.915247 15 6 -1.463343 1.795442 1.146873 16 6 -3.836907 0.807302 2.178946 17 6 -1.881274 2.184863 2.411298 18 6 -3.072050 1.690410 2.928103 19 1 -4.013576 -0.268150 0.332782 20 1 -0.531800 2.190808 0.753924 21 1 -4.766741 0.422275 2.579096 22 1 -1.280485 2.872505 2.993491 23 1 -3.402972 1.994596 3.913401 24 1 3.484363 0.234044 -2.554725 25 1 3.817617 0.497084 -0.848605 26 6 2.972151 -2.400578 -2.440003 27 6 3.877495 -1.596803 -1.500833 28 1 1.511090 -0.449112 4.383417 29 1 2.733638 1.372015 0.718513 30 1 0.144676 -2.039920 0.656059 31 1 3.110386 -3.475721 -2.323670 32 1 3.227844 -2.150009 -3.472237 33 1 3.800340 -1.989927 -0.481450 34 1 1.028919 -2.679872 -1.465998 35 1 0.897235 -1.942315 -3.037648 36 1 2.742633 1.320849 3.168375 37 1 0.220639 -2.137331 3.113207 38 1 4.924639 -1.669517 -1.798361 39 8 -1.176088 1.746985 -2.151409 40 1 -1.797561 2.478806 -2.163427 41 8 -2.905199 -0.357119 -1.994629 42 1 -2.721414 -0.930772 -2.741672 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11146 NET REACTION COORDINATE UP TO THIS POINT = 37.51913 # OF POINTS ALONG THE PATH = 338 # OF STEPS = 1 Calculating another point on the path. Point Number339 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 21:49:11 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455159 -0.347263 -1.321245 2 6 0 1.464667 -0.355082 0.508117 3 6 0 2.181428 0.595776 1.230778 4 6 0 0.746800 -1.327301 1.202643 5 6 0 2.185535 0.571832 2.619224 6 6 0 0.775342 -1.369635 2.588282 7 6 0 1.494198 -0.419021 3.300320 8 8 0 -0.331054 -0.558723 -1.324427 9 14 0 -1.618283 0.399652 -1.310225 10 1 0 1.213733 0.892703 -1.929420 11 6 0 1.529520 -1.996365 -2.153669 12 6 0 3.333443 -0.180940 -1.548966 13 6 0 -2.216351 0.904547 0.377129 14 6 0 -3.409118 0.417546 0.915984 15 6 0 -1.461021 1.793605 1.148102 16 6 0 -3.834626 0.805507 2.180150 17 6 0 -1.878389 2.182140 2.412981 18 6 0 -3.069172 1.687695 2.929791 19 1 0 -4.012329 -0.268325 0.333141 20 1 0 -0.529432 2.188851 0.755194 21 1 0 -4.764449 0.420460 2.580310 22 1 0 -1.277062 2.868975 2.995591 23 1 0 -3.399591 1.991120 3.915497 24 1 0 3.486407 0.233187 -2.553016 25 1 0 3.816971 0.495342 -0.846099 26 6 0 2.972692 -2.401494 -2.439583 27 6 0 3.877211 -1.598245 -1.499178 28 1 0 1.505943 -0.444205 4.382455 29 1 0 2.726845 1.376464 0.716664 30 1 0 0.147822 -2.043358 0.655414 31 1 0 3.110691 -3.476715 -2.323644 32 1 0 3.229348 -2.150443 -3.471466 33 1 0 3.798619 -1.991577 -0.479968 34 1 0 1.028797 -2.680691 -1.466928 35 1 0 0.898168 -1.943257 -3.038710 36 1 0 2.733539 1.328037 3.166740 37 1 0 0.221821 -2.137830 3.112780 38 1 0 4.924709 -1.671290 -1.795396 39 8 0 -1.174555 1.748320 -2.149756 40 1 0 -1.798456 2.476210 -2.168278 41 8 0 -2.905490 -0.354622 -1.995180 42 1 0 -2.722244 -0.928038 -2.742516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829404 0.000000 3 C 2.815956 1.392880 0.000000 4 C 2.798618 1.393883 2.399411 0.000000 5 C 4.111628 2.415697 1.388659 2.771889 0.000000 6 C 4.097780 2.414865 2.771775 1.386579 2.399770 7 C 4.622287 2.793091 2.405224 2.404959 1.386949 8 O 1.798689 2.573772 3.764905 2.852818 4.812875 9 Si 3.162918 3.657947 4.575255 3.858820 5.471676 10 H 1.402026 2.749822 3.318351 3.867333 4.662351 11 C 1.848783 3.127798 4.312616 3.510716 5.459533 12 C 1.899334 2.784644 3.107636 3.946672 4.388413 13 C 4.234559 3.892777 4.490492 3.800380 4.951190 14 C 5.408449 4.951474 5.602238 4.516451 5.850212 15 C 4.380080 3.685931 3.835240 3.823285 4.117560 16 C 6.447517 5.676722 6.094112 5.147219 6.040672 17 C 5.608464 4.608908 4.516223 4.546726 4.376198 18 C 6.533141 5.531106 5.625632 5.160900 5.380850 19 H 5.712850 5.480477 6.317836 4.952452 6.659246 20 H 3.831720 3.241771 3.180068 3.767268 3.668842 21 H 7.382077 6.610396 7.077936 5.943610 6.951741 22 H 6.036910 4.909088 4.499239 4.991935 4.172301 23 H 7.513994 6.385602 6.348423 5.963561 5.906635 24 H 2.445434 3.715377 4.018897 4.903626 5.344064 25 H 2.552234 2.844372 2.645468 4.116469 3.830913 26 C 2.788091 3.892413 4.804298 4.401624 5.920457 27 C 2.731841 3.375657 3.891281 4.143998 4.953003 28 H 5.704750 3.875583 3.386873 3.386350 2.145498 29 H 2.956602 2.152867 1.082251 3.386311 2.135458 30 H 2.914284 2.146172 3.381069 1.082115 3.853316 31 H 3.679546 4.524694 5.484763 4.758430 6.455896 32 H 3.320038 4.708981 5.545354 5.356109 6.752543 33 H 2.983843 3.016912 3.498050 3.547680 4.333370 34 H 2.376530 3.082084 4.397887 3.006293 5.349167 35 H 2.409797 3.927239 5.130494 4.288519 6.324176 36 H 4.958114 3.392816 2.142191 3.854300 1.082556 37 H 4.938404 3.392215 3.854165 2.140369 3.382608 38 H 3.743748 4.360099 4.671499 5.153784 5.658935 39 O 3.463133 4.295822 4.900917 4.938586 5.951260 40 H 4.390384 5.082054 5.561393 5.684025 6.512988 41 O 4.412426 5.036345 6.098098 4.950900 6.933223 42 H 4.450619 5.331522 6.492694 5.268583 7.421871 6 7 8 9 10 6 C 0.000000 7 C 1.388316 0.000000 8 O 4.146201 4.973867 0.000000 9 Si 4.904913 5.622712 1.604881 0.000000 10 H 5.071488 5.399024 2.204319 2.940547 0.000000 11 C 4.842280 5.677610 2.493230 4.044869 2.914914 12 C 5.007364 5.191828 3.690756 4.991360 2.406372 13 C 4.360198 4.905614 2.931006 1.860045 4.133496 14 C 4.847711 5.516105 3.930270 2.857169 5.449115 15 C 4.132981 4.273298 3.594951 2.830407 4.175772 16 C 5.113670 5.581274 5.139864 4.154469 6.510154 17 C 4.437131 4.350604 4.886185 4.136083 5.484553 18 C 4.923839 5.039830 5.535527 4.662817 6.525888 19 H 5.405584 6.256893 4.047672 2.979648 5.811961 20 H 4.210163 4.168182 3.451572 2.941562 3.453372 21 H 5.821837 6.355612 5.988386 5.003504 7.503289 22 H 4.726952 4.310877 5.595230 4.975342 5.862205 23 H 5.521435 5.489663 6.585927 5.745781 7.526775 24 H 6.029250 6.217380 4.087733 5.256434 2.447219 25 H 4.952233 4.839847 4.306502 5.455873 2.847513 26 C 5.583234 6.250010 3.943871 5.495355 3.769077 27 C 5.136262 5.486757 4.338276 5.850449 3.672063 28 H 2.146919 1.082492 5.996347 6.548243 6.458520 29 H 3.853878 3.379121 4.154726 4.893115 3.086308 30 H 2.140949 3.383302 2.520562 3.598772 4.054379 31 H 5.832723 6.602387 4.621549 6.198099 4.779715 32 H 6.584250 7.201781 4.451944 5.888419 3.962492 33 H 4.352145 4.698283 4.452009 5.979141 4.135410 34 H 4.269407 5.297019 2.524332 4.064493 3.607942 35 H 5.657488 6.546896 2.523230 3.848300 3.061499 36 H 3.383280 2.146163 5.755187 6.312168 5.335745 37 H 1.082408 2.146723 4.742157 5.421049 5.965886 38 H 6.043581 6.269203 5.392835 6.880039 4.512579 39 O 5.997728 6.443830 2.591353 1.649428 2.546477 40 H 6.636250 7.009243 3.475078 2.254065 3.411426 41 O 5.965476 6.885037 2.668199 1.641644 4.304433 42 H 6.391051 7.386025 2.804489 2.243424 4.412271 11 12 13 14 15 11 C 0.000000 12 C 2.629747 0.000000 13 C 5.371385 5.973972 0.000000 14 C 6.296022 7.203909 1.396506 0.000000 15 C 5.848838 5.844647 1.398337 2.396352 0.000000 16 C 7.443557 8.140062 2.424770 1.389132 2.770463 17 C 7.065978 6.960199 2.427170 2.774513 1.387471 18 C 7.782149 8.033962 2.802982 2.405049 2.402453 19 H 6.315254 7.583557 2.145484 1.083508 3.380073 20 H 5.496982 5.083982 2.153617 3.384667 1.085566 21 H 8.238061 9.109800 3.403109 2.146372 3.853490 22 H 7.619929 7.156238 3.405522 3.857451 2.145571 23 H 8.776728 8.939349 3.885968 3.387227 3.384604 24 H 2.993290 1.096821 6.446544 7.721154 6.372615 25 H 3.626399 1.088659 6.169660 7.438236 5.789604 26 C 1.525982 2.419545 6.766827 7.741726 7.080124 27 C 2.469516 1.518853 6.849525 7.936436 6.856345 28 H 6.717937 6.212151 5.631806 6.075925 4.926633 29 H 4.587851 2.815413 4.977266 6.213638 4.230646 30 H 3.130854 4.298380 3.789050 4.333102 4.189679 31 H 2.172654 3.392915 7.407226 8.256414 7.792935 32 H 2.156326 2.754230 7.334868 8.361430 7.674339 33 H 2.819593 2.153497 6.730677 7.726838 6.681469 34 H 1.091164 3.401011 5.175467 5.913750 5.749514 35 H 1.088450 3.354946 5.429381 6.306006 6.087636 36 H 6.388119 4.987463 5.697603 6.605084 4.678246 37 H 5.428220 5.936622 4.762827 4.953744 4.706177 38 H 3.429481 2.194082 7.896173 9.009301 7.838828 39 O 4.618950 4.940146 2.860497 4.020323 3.310586 40 H 5.574905 5.812089 3.020573 4.042895 3.402673 41 O 4.731782 6.257281 2.772773 3.053647 4.072050 42 H 4.423298 6.217240 3.653284 3.958158 4.912732 16 17 18 19 20 16 C 0.000000 17 C 2.403371 0.000000 18 C 1.387853 1.389076 0.000000 19 H 2.143861 3.858007 3.384990 0.000000 20 H 3.855963 2.137285 3.380874 4.283272 0.000000 21 H 1.083033 3.385389 2.145224 2.467768 4.938990 22 H 3.385849 1.082945 2.147419 4.940949 2.457823 23 H 2.146244 2.146648 1.082987 4.279465 4.273690 24 H 8.736586 7.565751 8.669047 8.050618 5.558403 25 H 8.234155 6.775250 7.943425 7.954353 4.931869 26 C 8.829857 8.251671 9.058464 7.812101 6.598693 27 C 8.876256 7.919801 8.869352 8.207980 6.232399 28 H 5.910466 4.714894 5.252324 6.846840 4.922678 29 H 6.746902 4.973408 6.211973 6.947581 3.356307 30 H 5.128425 5.004939 5.426104 4.534474 4.287217 31 H 9.319818 8.907816 9.615634 8.251647 7.404619 32 H 9.517255 8.915547 9.766204 8.394003 7.128994 33 H 8.553732 7.616921 8.504707 8.040003 6.142771 34 H 7.007685 6.866772 7.430161 5.871346 5.574796 35 H 7.562510 7.378964 8.034090 6.187710 5.788443 36 H 6.662371 4.750529 5.818673 7.488951 4.147715 37 H 5.097823 4.854147 5.049630 5.399025 4.984251 38 H 9.933048 8.879274 9.874832 9.293526 7.152193 39 O 5.168459 4.637042 5.421720 4.276049 3.008154 40 H 5.083903 4.591384 5.312888 4.323286 3.199951 41 O 4.431995 5.188640 5.334153 2.579461 4.436155 42 H 5.336218 6.079840 6.255996 3.399883 5.172756 21 22 23 24 25 21 H 0.000000 22 H 4.281303 0.000000 23 H 2.472354 2.474265 0.000000 24 H 9.719194 7.773355 9.609837 0.000000 25 H 9.240489 6.807487 8.774333 1.758284 0.000000 26 C 9.645004 8.682129 10.014395 2.686692 3.412280 27 C 9.767072 8.168570 9.754697 2.148824 2.193911 28 H 6.581276 4.543751 5.496647 7.244436 5.793218 29 H 7.778599 4.842764 6.938556 3.546100 2.099280 30 H 5.822888 5.624744 6.284051 5.159732 4.707674 31 H 10.062532 9.370934 10.545514 3.735926 4.296418 32 H 10.350571 9.344790 10.754655 2.567357 3.773332 33 H 9.407941 7.840090 9.327176 3.056891 2.513793 34 H 7.717446 7.485309 8.390885 3.963599 4.271595 35 H 8.320203 8.018852 9.072544 3.416400 4.390184 36 H 7.575448 4.299849 6.214145 5.872063 4.239113 37 H 5.629499 5.227665 5.550424 6.955608 5.960823 38 H 10.835221 9.057015 10.738786 2.503944 2.612000 39 O 6.084742 5.266970 6.465063 4.917602 5.308936 40 H 5.964253 5.204964 6.309617 5.754038 6.099591 41 O 4.999159 6.160450 6.378303 6.443062 6.872722 42 H 5.858458 7.030770 7.301330 6.319154 6.955842 26 27 28 29 30 26 C 0.000000 27 C 1.532229 0.000000 28 H 7.247244 6.445800 0.000000 29 H 4.929027 3.883580 4.271236 0.000000 30 H 4.205610 4.329981 4.276988 4.283725 0.000000 31 H 1.090222 2.189965 7.532802 5.739700 4.439357 32 H 1.092557 2.148155 8.219821 5.498365 5.151544 33 H 2.165705 1.095298 5.594093 3.731532 3.823623 34 H 2.191515 3.047326 6.280512 4.910392 2.384669 35 H 2.207393 3.371037 7.595410 5.335489 3.770887 36 H 6.737763 5.625114 2.475034 2.450564 4.935484 37 H 6.202059 5.909584 2.475765 4.936271 2.460294 38 H 2.181409 1.091024 7.166557 4.519940 5.381780 39 O 5.874063 6.094513 7.393377 4.855467 4.898416 40 H 6.828576 7.018695 7.896834 5.478200 5.673423 41 O 6.240209 6.913585 7.755192 6.486444 4.381803 42 H 5.890259 6.748917 8.299210 6.853410 4.585537 31 32 33 34 35 31 H 0.000000 32 H 1.758002 0.000000 33 H 2.465364 3.049323 0.000000 34 H 2.387865 3.023534 3.020080 0.000000 35 H 2.785331 2.380042 3.868089 1.741084 0.000000 36 H 7.305628 7.510755 5.045068 6.359790 7.251039 37 H 6.300229 7.238623 5.071755 4.681841 6.191618 38 H 2.613287 2.431677 1.760970 4.037934 4.222894 39 O 6.759775 6.028402 6.442630 4.993711 4.325987 40 H 7.717588 6.955791 7.357904 5.922742 5.249868 41 O 6.785999 6.560536 7.065449 4.600898 4.252121 42 H 6.379212 6.119403 6.983688 4.332347 3.771709 36 37 38 39 40 36 H 0.000000 37 H 4.280639 0.000000 38 H 6.198385 6.813589 0.000000 39 O 6.611730 6.689268 7.001452 0.000000 40 H 7.093638 7.297976 7.908334 0.958863 0.000000 41 O 7.827861 6.249093 7.942642 2.728075 3.044519 42 H 8.353129 6.664504 7.741147 3.147951 3.573798 41 42 41 O 0.000000 42 H 0.959633 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3917270 0.2215344 0.1656765 Leave Link 202 at Tue Mar 6 21:49:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2070.3866267982 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033224283 Hartrees. Nuclear repulsion after empirical dispersion term = 2070.3833043699 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3428 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.20D-09 GePol: Maximum weight of points = 0.20450 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 385.813 Ang**2 GePol: Cavity volume = 490.875 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150865744 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2070.3682177956 Hartrees. Leave Link 301 at Tue Mar 6 21:49:12 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45150 LenP2D= 97874. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.54D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 875 875 876 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 21:49:15 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 21:49:15 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000015 -0.000046 0.000011 Rot= 1.000000 -0.000005 0.000011 -0.000025 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46671248898 Leave Link 401 at Tue Mar 6 21:49:23 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35253552. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2162 82. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 5.03D-12 for 1521 1445. E= -1479.00878786038 DIIS: error= 1.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00878786038 IErMin= 1 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=7.98D-04 OVMax= 8.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 E= -1479.00881745636 Delta-E= -0.000029595984 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00881745636 IErMin= 2 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-07 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-01 0.109D+01 Coeff: -0.913D-01 0.109D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.67D-04 DE=-2.96D-05 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.08D+00 E= -1479.00881894479 Delta-E= -0.000001488428 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00881894479 IErMin= 3 ErrMin= 1.95D-05 ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 8.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.505D+00 0.559D+00 Coeff: -0.644D-01 0.505D+00 0.559D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=7.62D-05 DE=-1.49D-06 OVMax= 1.08D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.10D+00 7.40D-01 E= -1479.00881930915 Delta-E= -0.000000364364 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00881930915 IErMin= 4 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02-0.747D-01 0.188D+00 0.888D+00 Coeff: -0.163D-02-0.747D-01 0.188D+00 0.888D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=1.80D-05 DE=-3.64D-07 OVMax= 4.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.10D+00 8.79D-01 9.66D-01 E= -1479.00881935775 Delta-E= -0.000000048595 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00881935775 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 4.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.619D-01 0.465D-01 0.375D+00 0.637D+00 Coeff: 0.306D-02-0.619D-01 0.465D-01 0.375D+00 0.637D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=5.22D-06 DE=-4.86D-08 OVMax= 1.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.10D+00 8.87D-01 1.04D+00 7.92D-01 E= -1479.00881936175 Delta-E= -0.000000004001 Rises=F Damp=F DIIS: error= 7.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00881936175 IErMin= 6 ErrMin= 7.16D-07 ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.209D-01-0.215D-02 0.664D-01 0.312D+00 0.643D+00 Coeff: 0.173D-02-0.209D-01-0.215D-02 0.664D-01 0.312D+00 0.643D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=2.37D-06 DE=-4.00D-09 OVMax= 6.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.10D+00 8.95D-01 1.03D+00 8.42D-01 CP: 7.78D-01 E= -1479.00881936245 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00881936245 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03 0.113D-02-0.574D-02-0.232D-01 0.182D-01 0.181D+00 Coeff-Com: 0.828D+00 Coeff: 0.131D-03 0.113D-02-0.574D-02-0.232D-01 0.182D-01 0.181D+00 Coeff: 0.828D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.33D-07 DE=-6.98D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.83D-09 CP: 1.00D+00 1.10D+00 8.94D-01 1.04D+00 8.64D-01 CP: 8.65D-01 8.96D-01 E= -1479.00881936244 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00881936245 IErMin= 8 ErrMin= 7.14D-08 ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-04 0.238D-02-0.263D-02-0.172D-01-0.180D-01 0.291D-01 Coeff-Com: 0.392D+00 0.615D+00 Coeff: -0.881D-04 0.238D-02-0.263D-02-0.172D-01-0.180D-01 0.291D-01 Coeff: 0.392D+00 0.615D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=2.86D-07 DE= 1.05D-11 OVMax= 6.03D-07 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00881936 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0036 KE= 1.473737612217D+03 PE=-7.620340057983D+03 EE= 2.597225408608D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.47 (included in total energy above) Leave Link 502 at Tue Mar 6 22:06:04 2018, MaxMem= 3087007744 cpu: 11952.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 22:06:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38255850D+02 Leave Link 801 at Tue Mar 6 22:06:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 22:06:05 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 22:06:05 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 22:06:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 22:06:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45150 LenP2D= 97874. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 22:06:28 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 22:06:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 22:11:23 2018, MaxMem= 3087007744 cpu: 3537.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12329153D-01-1.81154208D-01 1.76780103D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000898 -0.000076594 -0.000097612 2 6 -0.000052108 0.000038158 -0.000022307 3 6 -0.000213076 0.000121664 -0.000070621 4 6 0.000012073 -0.000052281 -0.000040172 5 6 -0.000262110 0.000201931 -0.000058772 6 6 -0.000007869 0.000050164 -0.000009123 7 6 -0.000192645 0.000121452 -0.000059116 8 8 -0.000010415 -0.000018793 -0.000102114 9 14 0.000077006 0.000035693 -0.000015501 10 1 0.000002212 -0.000005866 -0.000003795 11 6 0.000015646 -0.000034471 -0.000024612 12 6 0.000014627 -0.000044019 0.000053025 13 6 0.000067851 -0.000038281 0.000027154 14 6 0.000067445 -0.000039213 0.000031763 15 6 0.000092564 -0.000078457 0.000047258 16 6 0.000094409 -0.000073126 0.000051849 17 6 0.000120514 -0.000114217 0.000068258 18 6 0.000113937 -0.000112314 0.000067975 19 1 0.000003399 0.000000045 0.000001642 20 1 0.000006093 -0.000002305 0.000003104 21 1 0.000005903 -0.000004000 0.000003074 22 1 0.000005426 -0.000010936 0.000002091 23 1 0.000007926 -0.000009132 0.000002448 24 1 0.000003845 -0.000004564 0.000008948 25 1 -0.000004515 -0.000003698 0.000003124 26 6 0.000023388 -0.000036322 0.000019963 27 6 -0.000009475 -0.000058842 0.000070042 28 1 -0.000016004 0.000007215 -0.000013681 29 1 -0.000023187 -0.000003107 -0.000002593 30 1 0.000036590 0.000035789 0.000028354 31 1 0.000000684 -0.000003383 0.000000346 32 1 0.000003430 -0.000001458 0.000002587 33 1 -0.000003966 -0.000001861 0.000000441 34 1 -0.000000171 -0.000000962 -0.000002857 35 1 0.000003084 -0.000002077 -0.000001881 36 1 -0.000036424 0.000003098 -0.000016523 37 1 0.000010829 0.000012665 -0.000002662 38 1 -0.000004881 -0.000003845 0.000008026 39 8 0.000643602 -0.000703713 0.000063010 40 1 -0.000588970 0.000756535 0.000007324 41 8 -0.000007562 0.000153494 -0.000014317 42 1 0.000000001 -0.000000067 -0.000013545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756535 RMS 0.000134250 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 22:11:23 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt339 Step number 1 out of a maximum of 300 Point Number: 339 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455159 -0.347263 -1.321245 2 6 1.464667 -0.355082 0.508117 3 6 2.181428 0.595776 1.230778 4 6 0.746800 -1.327301 1.202643 5 6 2.185535 0.571832 2.619224 6 6 0.775342 -1.369635 2.588282 7 6 1.494198 -0.419021 3.300320 8 8 -0.331054 -0.558723 -1.324427 9 14 -1.618283 0.399652 -1.310225 10 1 1.213733 0.892703 -1.929420 11 6 1.529520 -1.996365 -2.153669 12 6 3.333443 -0.180940 -1.548966 13 6 -2.216351 0.904547 0.377129 14 6 -3.409118 0.417546 0.915984 15 6 -1.461021 1.793605 1.148102 16 6 -3.834626 0.805507 2.180150 17 6 -1.878389 2.182140 2.412981 18 6 -3.069172 1.687695 2.929791 19 1 -4.012329 -0.268325 0.333141 20 1 -0.529432 2.188851 0.755194 21 1 -4.764449 0.420460 2.580310 22 1 -1.277062 2.868975 2.995591 23 1 -3.399591 1.991120 3.915497 24 1 3.486407 0.233187 -2.553016 25 1 3.816971 0.495342 -0.846099 26 6 2.972692 -2.401494 -2.439583 27 6 3.877211 -1.598245 -1.499178 28 1 1.505943 -0.444205 4.382455 29 1 2.726845 1.376464 0.716664 30 1 0.147822 -2.043358 0.655414 31 1 3.110691 -3.476715 -2.323644 32 1 3.229348 -2.150443 -3.471466 33 1 3.798619 -1.991577 -0.479968 34 1 1.028797 -2.680691 -1.466928 35 1 0.898168 -1.943257 -3.038710 36 1 2.733539 1.328037 3.166740 37 1 0.221821 -2.137830 3.112780 38 1 4.924709 -1.671290 -1.795396 39 8 -1.174555 1.748320 -2.149756 40 1 -1.798456 2.476210 -2.168278 41 8 -2.905490 -0.354622 -1.995180 42 1 -2.722244 -0.928038 -2.742516 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11118 NET REACTION COORDINATE UP TO THIS POINT = 37.63031 # OF POINTS ALONG THE PATH = 339 # OF STEPS = 1 Calculating another point on the path. Point Number340 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 22:11:24 2018, MaxMem= 3087007744 cpu: 6.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455101 -0.347968 -1.322148 2 6 0 1.463162 -0.354580 0.507135 3 6 0 2.176629 0.598910 1.229365 4 6 0 0.747350 -1.327996 1.201959 5 6 0 2.179331 0.576529 2.617821 6 6 0 0.774768 -1.368881 2.587657 7 6 0 1.490179 -0.415551 3.299310 8 8 0 -0.331192 -0.559250 -1.326436 9 14 0 -1.617723 0.400104 -1.310450 10 1 0 1.214378 0.891612 -1.931310 11 6 0 1.529886 -1.997133 -2.154302 12 6 0 3.333739 -0.182068 -1.547643 13 6 0 -2.214740 0.903882 0.377684 14 6 0 -3.407498 0.416832 0.916596 15 6 0 -1.458752 1.791867 1.149264 16 6 0 -3.832355 0.803763 2.181291 17 6 0 -1.875554 2.179476 2.414628 18 6 0 -3.066327 1.685038 2.931429 19 1 0 -4.011128 -0.268334 0.333377 20 1 0 -0.526803 2.186684 0.756726 21 1 0 -4.762028 0.418503 2.581568 22 1 0 -1.273499 2.865231 2.997786 23 1 0 -3.396095 1.987471 3.917661 24 1 0 3.488457 0.232355 -2.551267 25 1 0 3.816283 0.493696 -0.843599 26 6 0 2.973243 -2.402354 -2.439089 27 6 0 3.876899 -1.599615 -1.497452 28 1 0 1.500611 -0.439310 4.381486 29 1 0 2.720194 1.380581 0.714766 30 1 0 0.150812 -2.046076 0.655003 31 1 0 3.110984 -3.477646 -2.323477 32 1 0 3.230924 -2.150899 -3.470610 33 1 0 3.796748 -1.993119 -0.478418 34 1 0 1.028589 -2.681437 -1.467960 35 1 0 0.899202 -1.944018 -3.039823 36 1 0 2.724204 1.335192 3.165047 37 1 0 0.222905 -2.137966 3.112482 38 1 0 4.924764 -1.673074 -1.792237 39 8 0 -1.173602 1.748990 -2.149333 40 1 0 -1.792299 2.484603 -2.154876 41 8 0 -2.905756 -0.352613 -1.995351 42 1 0 -2.723618 -0.924290 -2.744358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829312 0.000000 3 C 2.815564 1.392765 0.000000 4 C 2.798657 1.393810 2.399282 0.000000 5 C 4.111272 2.415545 1.388639 2.771723 0.000000 6 C 4.097767 2.414802 2.771709 1.386573 2.399651 7 C 4.622085 2.792972 2.405206 2.404836 1.386932 8 O 1.798750 2.573631 3.763326 2.854296 4.811433 9 Si 3.162593 3.655819 4.570261 3.859028 5.466265 10 H 1.401994 2.749709 3.316846 3.868094 4.661009 11 C 1.848734 3.128207 4.313574 3.510640 5.460648 12 C 1.899382 2.784049 3.108151 3.944980 4.388533 13 C 4.233709 3.889402 4.483580 3.799301 4.942998 14 C 5.407565 4.948340 5.595842 4.515376 5.842288 15 C 4.379190 3.682003 3.826951 3.821414 4.107232 16 C 6.446531 5.673364 6.087365 5.145599 6.031796 17 C 5.607559 4.605105 4.508128 4.544507 4.364953 18 C 6.532177 5.527524 5.618299 5.158835 5.370668 19 H 5.711984 5.477726 6.312150 4.951811 6.652387 20 H 3.830682 3.237326 3.170640 3.764927 3.657791 21 H 7.381001 6.607112 7.071489 5.941955 6.943252 22 H 6.035870 4.905083 4.490758 4.989186 4.159875 23 H 7.512921 6.381949 6.341159 5.961166 5.896246 24 H 2.445822 3.714853 4.018511 4.902557 5.343383 25 H 2.551977 2.842751 2.645130 4.113540 3.829870 26 C 2.787977 3.892809 4.806219 4.400691 5.922532 27 C 2.731750 3.375589 3.893579 4.141820 4.955079 28 H 5.704547 3.875459 3.386853 3.386231 2.145485 29 H 2.955903 2.152679 1.082259 3.386128 2.135569 30 H 2.914423 2.145992 3.380795 1.081969 3.852998 31 H 3.679605 4.525618 5.487623 4.757779 6.459159 32 H 3.319638 4.708948 5.546418 5.355204 6.753791 33 H 2.983574 3.016911 3.501418 3.544698 4.336569 34 H 2.376604 3.082874 4.399344 3.006553 5.350902 35 H 2.409731 3.927502 5.130718 4.288969 6.324620 36 H 4.957678 3.392647 2.142152 3.854120 1.082549 37 H 4.938455 3.392128 3.854044 2.140372 3.382421 38 H 3.743722 4.359842 4.673782 5.151221 5.660983 39 O 3.462881 4.293524 4.895133 4.938527 5.944962 40 H 4.388907 5.073982 5.546288 5.679267 6.495632 41 O 4.412516 5.034867 6.093835 4.951701 6.928403 42 H 4.451575 5.331595 6.490226 5.271054 7.419186 6 7 8 9 10 6 C 0.000000 7 C 1.388201 0.000000 8 O 4.147141 4.973487 0.000000 9 Si 4.903933 5.619095 1.604922 0.000000 10 H 5.071898 5.398530 2.204464 2.940722 0.000000 11 C 4.842632 5.678456 2.493287 4.045525 2.914468 12 C 5.005754 5.190972 3.690924 4.991208 2.406591 13 C 4.357360 4.899308 2.931302 1.860113 4.134061 14 C 4.844849 5.509758 3.930341 2.857150 5.449562 15 C 4.128911 4.265159 3.595585 2.830630 4.176843 16 C 5.109902 5.573693 5.140048 4.154490 6.510816 17 C 4.432265 4.341080 4.886842 4.136283 5.485749 18 C 4.919208 5.030860 5.535992 4.662944 6.526882 19 H 5.403497 6.251624 4.047412 2.979491 5.812074 20 H 4.205762 4.159877 3.452243 2.941971 3.454629 21 H 5.818152 6.348298 5.988389 5.003479 7.503822 22 H 4.721366 4.300274 5.595883 4.975563 5.863505 23 H 5.516349 5.480196 6.586348 5.745910 7.527804 24 H 6.027985 6.216281 4.088590 5.257455 2.447530 25 H 4.949093 4.837477 4.306202 5.454826 2.848045 26 C 5.582969 6.251088 3.943897 5.495868 3.768509 27 C 5.134645 5.487018 4.338160 5.850189 3.671983 28 H 2.146805 1.082487 5.995854 6.544216 6.457916 29 H 3.853822 3.379186 4.152157 4.886753 3.083551 30 H 2.140810 3.383028 2.523704 3.602015 4.055885 31 H 5.833012 6.604481 4.621656 6.198696 4.779260 32 H 6.583833 7.202322 4.451910 5.889252 3.961411 33 H 4.350041 4.698959 4.451405 5.977983 4.135360 34 H 4.270276 5.298506 2.524423 4.064931 3.607754 35 H 5.658162 6.547524 2.523321 3.849747 3.060872 36 H 3.383148 2.146147 5.753067 6.305298 5.333778 37 H 1.082351 2.146532 4.743770 5.421442 5.966674 38 H 6.041397 6.269098 5.392834 6.879994 4.512640 39 O 5.996360 6.439617 2.591290 1.649382 2.546582 40 H 6.628031 6.995263 3.476519 2.255808 3.409943 41 O 5.965150 6.881979 2.668056 1.641555 4.304382 42 H 6.392711 7.385176 2.804899 2.243461 4.412070 11 12 13 14 15 11 C 0.000000 12 C 2.629901 0.000000 13 C 5.371133 5.972586 0.000000 14 C 6.295665 7.202460 1.396537 0.000000 15 C 5.848250 5.842747 1.398345 2.396344 0.000000 16 C 7.442850 8.138164 2.424809 1.389127 2.770455 17 C 7.065140 6.957960 2.427205 2.774503 1.387483 18 C 7.781274 8.031751 2.803037 2.405057 2.402462 19 H 6.315072 7.582397 2.145476 1.083497 3.380048 20 H 5.496215 5.081819 2.153691 3.384722 1.085586 21 H 8.237230 9.107827 3.403142 2.146366 3.853474 22 H 7.618763 7.153572 3.405547 3.857455 2.145568 23 H 8.775597 8.936841 3.886026 3.387245 3.384610 24 H 2.994027 1.096788 6.446407 7.721030 6.371882 25 H 3.626263 1.088662 6.167092 7.435537 5.786427 26 C 1.525971 2.419567 6.766135 7.740949 7.078866 27 C 2.469401 1.518875 6.847751 7.934489 6.853935 28 H 6.718944 6.211369 5.624805 6.068606 4.917646 29 H 4.588827 2.817233 4.969350 6.206300 4.221556 30 H 3.129926 4.296184 3.791437 4.335426 4.191037 31 H 2.172651 3.392988 7.406578 8.255643 7.791674 32 H 2.156349 2.754027 7.334597 8.361188 7.673441 33 H 2.819090 2.153492 6.727817 7.723671 6.678005 34 H 1.091162 3.401015 5.174949 5.913057 5.748666 35 H 1.088453 3.355299 5.430150 6.306705 6.088122 36 H 6.389543 4.988292 5.687582 6.595202 4.665732 37 H 5.428356 5.934609 4.761729 4.952649 4.703804 38 H 3.429476 2.194148 7.894414 9.007334 7.836295 39 O 4.619774 4.940358 2.860768 4.020554 3.311176 40 H 5.578788 5.810003 3.015128 4.039614 3.392415 41 O 4.733353 6.257861 2.772649 3.053395 4.072004 42 H 4.426223 6.218890 3.653535 3.958394 4.913012 16 17 18 19 20 16 C 0.000000 17 C 2.403352 0.000000 18 C 1.387858 1.389062 0.000000 19 H 2.143860 3.857986 3.384994 0.000000 20 H 3.855973 2.137245 3.380853 4.283324 0.000000 21 H 1.083023 3.385355 2.145207 2.467784 4.938993 22 H 3.385861 1.082960 2.147438 4.940942 2.457708 23 H 2.146268 2.146631 1.082990 4.279487 4.273644 24 H 8.736012 7.564655 8.668070 8.050816 5.557386 25 H 8.230903 6.771624 7.939802 7.952001 4.928453 26 C 8.828549 8.250004 9.056802 7.811662 6.597184 27 C 8.873667 7.916855 8.866359 8.206413 6.229765 28 H 5.901408 4.703729 5.241417 6.840738 4.913771 29 H 6.739385 4.964742 6.204041 6.940827 3.345826 30 H 5.129986 5.005769 5.427091 4.537131 4.287863 31 H 9.318442 8.906077 9.613871 8.251245 7.403093 32 H 9.516508 8.914274 9.765034 8.394146 7.127798 33 H 8.549843 7.612836 8.500453 8.037215 6.139172 34 H 7.006599 6.865639 7.428934 5.870829 5.573784 35 H 7.562934 7.379261 8.034384 6.188517 5.788780 36 H 6.651215 4.736424 5.805792 7.480264 4.134500 37 H 5.095686 4.850858 5.046502 5.398702 4.981390 38 H 9.930296 8.876045 9.871549 9.292024 7.149442 39 O 5.168822 4.637649 5.422236 4.276097 3.009170 40 H 5.078326 4.580437 5.304051 4.323571 3.188678 41 O 4.431719 5.188516 5.333945 2.579133 4.436370 42 H 5.336430 6.080107 6.256245 3.400061 5.173176 21 22 23 24 25 21 H 0.000000 22 H 4.281302 0.000000 23 H 2.472362 2.474277 0.000000 24 H 9.718598 7.771759 9.608565 0.000000 25 H 9.237145 6.803403 8.770368 1.758380 0.000000 26 C 9.643582 8.679970 10.012358 2.686954 3.412244 27 C 9.764337 8.165084 9.751260 2.148843 2.193889 28 H 6.572382 4.531038 5.484718 7.243323 5.790885 29 H 7.771370 4.833834 6.930790 3.546212 2.101541 30 H 5.824243 5.624787 6.284504 5.158613 4.704457 31 H 10.061002 9.368650 10.543310 3.736105 4.296398 32 H 10.349782 9.342993 10.753141 2.567374 3.773289 33 H 9.403834 7.835494 9.322425 3.056874 2.513561 34 H 7.716188 7.483850 8.389365 3.964175 4.271127 35 H 8.320521 8.018866 9.072638 3.417532 4.390354 36 H 7.564684 4.283763 6.200803 5.871676 4.239103 37 H 5.627341 5.223443 5.546594 6.954157 5.957229 38 H 10.832304 9.053120 10.734953 2.503950 2.612189 39 O 6.085099 5.267713 6.465661 4.918996 5.308451 40 H 5.960031 5.192683 6.300398 5.754662 6.094206 41 O 4.998856 6.160373 6.378098 6.444935 6.872305 42 H 5.858643 7.031040 7.301580 6.321787 6.956570 26 27 28 29 30 26 C 0.000000 27 C 1.532209 0.000000 28 H 7.248616 6.446314 0.000000 29 H 4.931677 3.887601 4.271326 0.000000 30 H 4.203148 4.326212 4.276720 4.283371 0.000000 31 H 1.090225 2.189964 7.535338 5.743344 4.436592 32 H 1.092549 2.148150 8.220641 5.499960 5.149637 33 H 2.165609 1.095308 5.595109 3.736912 3.818415 34 H 2.191497 3.046978 6.282194 4.911803 2.383516 35 H 2.207397 3.371083 7.596162 5.335345 3.771239 36 H 6.740743 5.628560 2.475028 2.450705 4.935143 37 H 6.201145 5.907028 2.475548 4.936159 2.460253 38 H 2.181445 1.091016 7.166718 4.524378 5.377614 39 O 5.874857 6.094724 7.388618 4.847724 4.901112 40 H 6.831802 7.018037 7.881406 5.460431 5.674341 41 O 6.241873 6.914284 7.751622 6.480741 4.385750 42 H 5.893394 6.751123 8.298010 6.849311 4.590905 31 32 33 34 35 31 H 0.000000 32 H 1.757999 0.000000 33 H 2.465427 3.049305 0.000000 34 H 2.387934 3.023633 3.019218 0.000000 35 H 2.785166 2.380190 3.867684 1.741057 0.000000 36 H 7.310054 7.512758 5.050034 6.361853 7.251500 37 H 6.299634 7.237779 5.068323 4.682407 6.192402 38 H 2.613139 2.431943 1.760957 4.037590 4.223155 39 O 6.760601 6.029490 6.442027 4.994256 4.327562 40 H 7.721336 6.960733 7.355131 5.925979 5.257375 41 O 6.787832 6.562703 7.065119 4.602242 4.254550 42 H 6.382739 6.122792 6.985131 4.335414 3.775178 36 37 38 39 40 36 H 0.000000 37 H 4.280430 0.000000 38 H 6.202160 6.810276 0.000000 39 O 6.603541 6.689196 7.002007 0.000000 40 H 7.072590 7.292067 7.908016 0.961220 0.000000 41 O 7.821435 6.250276 7.943672 2.727784 3.052053 42 H 8.348957 6.667652 7.743705 3.146908 3.582652 41 42 41 O 0.000000 42 H 0.959688 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3919322 0.2216463 0.1657768 Leave Link 202 at Tue Mar 6 22:11:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2070.6881227372 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033229866 Hartrees. Nuclear repulsion after empirical dispersion term = 2070.6847997505 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3427 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-08 GePol: Maximum weight of points = 0.20451 GePol: Number of points with low weight = 200 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 385.580 Ang**2 GePol: Cavity volume = 490.822 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150833791 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2070.6697163714 Hartrees. Leave Link 301 at Tue Mar 6 22:11:25 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45156 LenP2D= 97893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.53D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 876 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 22:11:28 2018, MaxMem= 3087007744 cpu: 33.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 22:11:28 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000020 0.000025 0.000113 Rot= 1.000000 -0.000026 0.000013 -0.000012 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46669000838 Leave Link 401 at Tue Mar 6 22:11:36 2018, MaxMem= 3087007744 cpu: 99.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35232987. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 326. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 2049 329. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 7.09D-12 for 1521 1445. E= -1479.00878239057 DIIS: error= 2.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00878239057 IErMin= 1 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 4.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.722 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.15D-03 OVMax= 1.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 E= -1479.00883508246 Delta-E= -0.000052691895 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00883508246 IErMin= 2 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 4.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-01 0.110D+01 Coeff: -0.953D-01 0.110D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=3.38D-04 DE=-5.27D-05 OVMax= 4.80D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 1.08D+00 E= -1479.00883751725 Delta-E= -0.000002434793 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00883751725 IErMin= 3 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-01 0.515D+00 0.553D+00 Coeff: -0.679D-01 0.515D+00 0.553D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.19D-04 DE=-2.43D-06 OVMax= 1.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.34D-07 CP: 1.00D+00 1.10D+00 7.72D-01 E= -1479.00883814659 Delta-E= -0.000000629333 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00883814659 IErMin= 4 ErrMin= 6.89D-06 ErrMax= 6.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 9.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02-0.695D-01 0.140D+00 0.931D+00 Coeff: -0.120D-02-0.695D-01 0.140D+00 0.931D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=3.46D-05 DE=-6.29D-07 OVMax= 6.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 1.00D+00 1.11D+00 9.04D-01 1.02D+00 E= -1479.00883820770 Delta-E= -0.000000061115 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00883820770 IErMin= 5 ErrMin= 2.14D-06 ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-09 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-02-0.499D-01 0.129D-01 0.295D+00 0.739D+00 Coeff: 0.322D-02-0.499D-01 0.129D-01 0.295D+00 0.739D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=1.50D-05 DE=-6.11D-08 OVMax= 1.96D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 1.10D+00 9.23D-01 1.08D+00 7.95D-01 E= -1479.00883821120 Delta-E= -0.000000003496 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00883821120 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.178D-01-0.817D-02 0.506D-01 0.384D+00 0.589D+00 Coeff: 0.173D-02-0.178D-01-0.817D-02 0.506D-01 0.384D+00 0.589D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=4.76D-06 DE=-3.50D-09 OVMax= 8.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.10D+00 9.24D-01 1.09D+00 8.70D-01 CP: 7.97D-01 E= -1479.00883821204 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00883821204 IErMin= 7 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04 0.189D-02-0.421D-02-0.267D-01 0.959D-02 0.156D+00 Coeff-Com: 0.864D+00 Coeff: 0.127D-04 0.189D-02-0.421D-02-0.267D-01 0.959D-02 0.156D+00 Coeff: 0.864D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.72D-06 DE=-8.40D-10 OVMax= 1.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.10D+00 9.25D-01 1.09D+00 8.93D-01 CP: 8.54D-01 9.75D-01 E= -1479.00883821207 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00883821207 IErMin= 8 ErrMin= 6.32D-08 ErrMax= 6.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.244D-02-0.154D-02-0.178D-01-0.263D-01 0.314D-01 Coeff-Com: 0.432D+00 0.580D+00 Coeff: -0.138D-03 0.244D-02-0.154D-02-0.178D-01-0.263D-01 0.314D-01 Coeff: 0.432D+00 0.580D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=5.13D-07 DE=-3.00D-11 OVMax= 6.02D-07 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00883821 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0036 KE= 1.473734439014D+03 PE=-7.620940210108D+03 EE= 2.597527216511D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Tue Mar 6 22:28:19 2018, MaxMem= 3087007744 cpu: 11971.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 22:28:19 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38313360D+02 Leave Link 801 at Tue Mar 6 22:28:19 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 22:28:20 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 22:28:20 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 22:28:20 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 22:28:20 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45156 LenP2D= 97893. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 22:28:42 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 22:28:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 22:33:38 2018, MaxMem= 3087007744 cpu: 3538.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.14519024D-01-1.76618874D-01 1.84988329D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000017465 -0.000094923 -0.000118485 2 6 -0.000075293 0.000000210 -0.000068416 3 6 -0.000191749 0.000182013 -0.000038670 4 6 0.000032234 -0.000026362 -0.000008149 5 6 -0.000257656 0.000251083 -0.000055646 6 6 -0.000032895 0.000009742 -0.000050407 7 6 -0.000177950 0.000191919 -0.000008000 8 8 0.000003195 -0.000049991 -0.000123601 9 14 0.000030292 0.000050905 -0.000010407 10 1 -0.000000408 0.000002408 0.000001523 11 6 0.000017353 -0.000036334 -0.000029570 12 6 0.000013253 -0.000055929 0.000063511 13 6 0.000072849 -0.000025854 0.000031242 14 6 0.000072648 -0.000025507 0.000024940 15 6 0.000106504 -0.000076498 0.000054417 16 6 0.000102130 -0.000077553 0.000045705 17 6 0.000139291 -0.000120336 0.000078516 18 6 0.000128269 -0.000120034 0.000076902 19 1 -0.000002507 -0.000001015 -0.000002836 20 1 -0.000006307 -0.000004490 -0.000000233 21 1 -0.000003195 -0.000002072 0.000000168 22 1 -0.000006711 -0.000007554 -0.000006025 23 1 0.000000627 -0.000002308 -0.000004599 24 1 0.000001384 0.000002272 -0.000004410 25 1 0.000003980 0.000002346 0.000002760 26 6 0.000025205 -0.000039563 0.000025978 27 6 -0.000012836 -0.000060912 0.000084838 28 1 -0.000001156 0.000000838 -0.000009420 29 1 0.000000628 0.000004813 0.000003012 30 1 -0.000026203 -0.000043337 -0.000026049 31 1 0.000000052 -0.000002192 0.000000871 32 1 0.000001252 0.000000794 -0.000002531 33 1 -0.000000708 0.000001016 0.000000245 34 1 0.000000143 0.000000381 -0.000001058 35 1 0.000001052 0.000000636 0.000000735 36 1 -0.000011502 -0.000007776 -0.000010459 37 1 -0.000012874 -0.000020356 0.000005550 38 1 -0.000002122 0.000000814 0.000001768 39 8 -0.000813220 0.001282013 0.000089670 40 1 0.000934952 -0.001180714 0.000002388 41 8 -0.000024358 0.000062305 -0.000055843 42 1 -0.000010176 0.000035103 0.000040072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282013 RMS 0.000200836 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 22:33:38 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt340 Step number 1 out of a maximum of 300 Point Number: 340 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455101 -0.347968 -1.322148 2 6 1.463162 -0.354580 0.507135 3 6 2.176629 0.598910 1.229365 4 6 0.747350 -1.327996 1.201959 5 6 2.179331 0.576529 2.617821 6 6 0.774768 -1.368881 2.587657 7 6 1.490179 -0.415551 3.299310 8 8 -0.331192 -0.559250 -1.326436 9 14 -1.617723 0.400104 -1.310450 10 1 1.214378 0.891612 -1.931310 11 6 1.529886 -1.997133 -2.154302 12 6 3.333739 -0.182068 -1.547643 13 6 -2.214740 0.903882 0.377684 14 6 -3.407498 0.416832 0.916596 15 6 -1.458752 1.791867 1.149264 16 6 -3.832355 0.803763 2.181291 17 6 -1.875554 2.179476 2.414628 18 6 -3.066327 1.685038 2.931429 19 1 -4.011128 -0.268334 0.333377 20 1 -0.526803 2.186684 0.756726 21 1 -4.762028 0.418503 2.581568 22 1 -1.273499 2.865231 2.997786 23 1 -3.396095 1.987471 3.917661 24 1 3.488457 0.232355 -2.551267 25 1 3.816283 0.493696 -0.843599 26 6 2.973243 -2.402354 -2.439089 27 6 3.876899 -1.599615 -1.497452 28 1 1.500611 -0.439310 4.381486 29 1 2.720194 1.380581 0.714766 30 1 0.150812 -2.046076 0.655003 31 1 3.110984 -3.477646 -2.323477 32 1 3.230924 -2.150899 -3.470610 33 1 3.796748 -1.993119 -0.478418 34 1 1.028589 -2.681437 -1.467960 35 1 0.899202 -1.944018 -3.039823 36 1 2.724204 1.335192 3.165047 37 1 0.222905 -2.137966 3.112482 38 1 4.924764 -1.673074 -1.792237 39 8 -1.173602 1.748990 -2.149333 40 1 -1.792299 2.484603 -2.154876 41 8 -2.905756 -0.352613 -1.995351 42 1 -2.723618 -0.924290 -2.744358 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11025 NET REACTION COORDINATE UP TO THIS POINT = 37.74056 # OF POINTS ALONG THE PATH = 340 # OF STEPS = 1 Calculating another point on the path. Point Number341 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 22:33:38 2018, MaxMem= 3087007744 cpu: 6.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.455001 -0.348766 -1.323128 2 6 0 1.461649 -0.354145 0.506075 3 6 0 2.171896 0.602188 1.227933 4 6 0 0.747834 -1.328843 1.201181 5 6 0 2.173210 0.581459 2.616428 6 6 0 0.774130 -1.368164 2.586974 7 6 0 1.486092 -0.411810 3.298310 8 8 0 -0.331319 -0.559854 -1.328389 9 14 0 -1.617120 0.400513 -1.310469 10 1 0 1.214959 0.890553 -1.933055 11 6 0 1.530216 -1.998018 -2.154938 12 6 0 3.333947 -0.183219 -1.546590 13 6 0 -2.213144 0.902885 0.378373 14 6 0 -3.405960 0.415990 0.917232 15 6 0 -1.456514 1.790006 1.150325 16 6 0 -3.830227 0.802108 2.182369 17 6 0 -1.872711 2.176783 2.416126 18 6 0 -3.063527 1.682434 2.932947 19 1 0 -4.010142 -0.268388 0.333621 20 1 0 -0.524606 2.184731 0.757693 21 1 0 -4.759992 0.416991 2.582611 22 1 0 -1.270226 2.861867 2.999576 23 1 0 -3.392886 1.984276 3.919483 24 1 0 3.490180 0.231344 -2.549917 25 1 0 3.815622 0.492234 -0.841645 26 6 0 2.973769 -2.403341 -2.438557 27 6 0 3.876619 -1.600942 -1.495867 28 1 0 1.495567 -0.434408 4.380503 29 1 0 2.714015 1.384579 0.712887 30 1 0 0.153811 -2.049367 0.654403 31 1 0 3.111271 -3.478679 -2.323122 32 1 0 3.232408 -2.151607 -3.469771 33 1 0 3.795177 -1.994470 -0.476951 34 1 0 1.028343 -2.682229 -1.468927 35 1 0 0.900182 -1.944920 -3.040926 36 1 0 2.715515 1.342130 3.163355 37 1 0 0.223991 -2.138351 3.112102 38 1 0 4.924791 -1.674694 -1.789467 39 8 0 -1.171866 1.750755 -2.146831 40 1 0 -1.792893 2.481190 -2.159723 41 8 0 -2.906029 -0.350350 -1.995932 42 1 0 -2.724453 -0.921506 -2.745396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829223 0.000000 3 C 2.815345 1.392877 0.000000 4 C 2.798708 1.393822 2.399490 0.000000 5 C 4.111112 2.415630 1.388650 2.771981 0.000000 6 C 4.097762 2.414758 2.771828 1.386600 2.399859 7 C 4.621972 2.792937 2.405198 2.404979 1.386967 8 O 1.798756 2.573384 3.761810 2.855633 4.810077 9 Si 3.162200 3.653513 4.565173 3.859024 5.460757 10 H 1.401979 2.749452 3.315227 3.868767 4.659569 11 C 1.848674 3.128579 4.314701 3.510477 5.461967 12 C 1.899415 2.783550 3.108892 3.943435 4.388936 13 C 4.232850 3.885941 4.476690 3.798027 4.934806 14 C 5.406755 4.945277 5.589605 4.514318 5.834534 15 C 4.378269 3.678059 3.818678 3.819550 4.096944 16 C 6.445669 5.670170 6.080822 5.144154 6.023151 17 C 5.606611 4.601288 4.500000 4.542330 4.353695 18 C 6.531236 5.524000 5.611030 5.156867 5.360574 19 H 5.711310 5.475179 6.306765 4.951318 6.645847 20 H 3.829787 3.233328 3.161754 3.763108 3.647408 21 H 7.380197 6.604201 7.065446 5.940743 6.935235 22 H 6.034964 4.901369 4.482530 4.986867 4.147809 23 H 7.511994 6.378564 6.334146 5.959151 5.886194 24 H 2.446118 3.714407 4.018401 4.901569 5.343043 25 H 2.551792 2.841460 2.645199 4.111056 3.829327 26 C 2.787852 3.893144 4.808259 4.399662 5.924761 27 C 2.731670 3.375553 3.896018 4.139734 4.957363 28 H 5.704418 3.875408 3.386835 3.386327 2.145495 29 H 2.955497 2.152756 1.082266 3.386290 2.135635 30 H 2.914750 2.146210 3.381176 1.082120 3.853409 31 H 3.679616 4.526403 5.490528 4.756926 6.462495 32 H 3.319260 4.708907 5.547658 5.354236 6.755248 33 H 2.983418 3.017012 3.504897 3.541961 4.339951 34 H 2.376624 3.083563 4.400928 3.006628 5.352804 35 H 2.409639 3.927725 5.131099 4.289316 6.325254 36 H 4.957475 3.392738 2.142170 3.854348 1.082518 37 H 4.938548 3.392133 3.854216 2.140405 3.382679 38 H 3.743661 4.359669 4.676251 5.148840 5.663332 39 O 3.462211 4.289978 4.887636 4.937444 5.936785 40 H 4.388321 5.073228 5.543141 5.680432 6.492347 41 O 4.412623 5.033553 6.089824 4.952746 6.923930 42 H 4.451821 5.330798 6.487159 5.272397 7.415873 6 7 8 9 10 6 C 0.000000 7 C 1.388345 0.000000 8 O 4.147945 4.973051 0.000000 9 Si 4.902689 5.615214 1.604965 0.000000 10 H 5.072159 5.397855 2.204604 2.940821 0.000000 11 C 4.842944 5.679429 2.493353 4.046208 2.914183 12 C 5.004309 5.190364 3.691021 4.990948 2.406751 13 C 4.354238 4.892729 2.931536 1.860055 4.134579 14 C 4.841941 5.503358 3.930458 2.857068 5.449976 15 C 4.124776 4.256849 3.596099 2.830546 4.177681 16 C 5.106260 5.566162 5.140303 4.154399 6.511408 17 C 4.427371 4.331353 4.887378 4.136178 5.486663 18 C 4.914617 5.021790 5.536407 4.662831 6.527671 19 H 5.401515 6.246481 4.047341 2.979431 5.812284 20 H 4.201910 4.152067 3.452802 2.941821 3.455590 21 H 5.814921 6.341348 5.988597 5.003397 7.504368 22 H 4.716227 4.289929 5.596516 4.975447 5.864560 23 H 5.511666 5.470969 6.586801 5.745785 7.528656 24 H 6.026856 6.215446 4.089251 5.258266 2.447796 25 H 4.946431 4.835621 4.305918 5.453705 2.848382 26 C 5.582648 6.252281 3.943923 5.496403 3.768114 27 C 5.133148 5.487512 4.338048 5.849903 3.671937 28 H 2.146886 1.082471 5.995390 6.540113 6.457189 29 H 3.853952 3.379233 4.149902 4.880685 3.080948 30 H 2.140949 3.383313 2.526948 3.605390 4.057599 31 H 5.833142 6.606617 4.621738 6.199297 4.778948 32 H 6.583394 7.203016 4.451893 5.890147 3.960598 33 H 4.348174 4.699923 4.450959 5.976927 4.135351 34 H 4.271033 5.300084 2.524462 4.065327 3.607633 35 H 5.658780 6.548254 2.523447 3.851279 3.060452 36 H 3.383325 2.146160 5.751218 6.298688 5.331884 37 H 1.082405 2.146745 4.745312 5.421684 5.967402 38 H 6.039468 6.269370 5.392787 6.879863 4.512644 39 O 5.993618 6.433582 2.591385 1.649516 2.546091 40 H 6.628594 6.993662 3.474948 2.254183 3.410085 41 O 5.965110 6.879207 2.668077 1.641627 4.304223 42 H 6.393259 7.383418 2.804602 2.243421 4.411623 11 12 13 14 15 11 C 0.000000 12 C 2.630024 0.000000 13 C 5.370814 5.971208 0.000000 14 C 6.295355 7.201098 1.396511 0.000000 15 C 5.847602 5.840846 1.398350 2.396370 0.000000 16 C 7.442263 8.136423 2.424771 1.389123 2.770482 17 C 7.064241 6.955718 2.427169 2.774513 1.387469 18 C 7.780409 8.029607 2.802980 2.405046 2.402458 19 H 6.315070 7.581430 2.145479 1.083518 3.380089 20 H 5.495552 5.079895 2.153643 3.384686 1.085551 21 H 8.236708 9.106173 3.403115 2.146367 3.853515 22 H 7.617740 7.151124 3.405497 3.857437 2.145534 23 H 8.774633 8.934555 3.885957 3.387212 3.384599 24 H 2.994582 1.096784 6.446220 7.720878 6.371107 25 H 3.626179 1.088667 6.164665 7.433082 5.783388 26 C 1.525966 2.419561 6.765374 7.740212 7.077545 27 C 2.469343 1.518883 6.845958 7.932655 6.851509 28 H 6.719976 6.210730 5.617824 6.061550 4.908855 29 H 4.589964 2.819139 4.961938 6.199517 4.212961 30 H 3.128822 4.294199 3.794004 4.338091 4.192837 31 H 2.172644 3.393028 7.405780 8.254856 7.790285 32 H 2.156348 2.753813 7.334315 8.360998 7.672522 33 H 2.818813 2.153484 6.725040 7.720779 6.674620 34 H 1.091161 3.401013 5.174243 5.912339 5.747685 35 H 1.088456 3.355568 5.430874 6.307437 6.088536 36 H 6.391069 4.989262 5.678094 6.585990 4.653893 37 H 5.428410 5.932771 4.760464 4.951631 4.701559 38 H 3.429467 2.194144 7.892626 9.005475 7.833746 39 O 4.621104 4.939928 2.860034 4.020105 3.309652 40 H 5.577309 5.810292 3.018209 4.041618 3.398131 41 O 4.735014 6.258365 2.772726 3.053479 4.071996 42 H 4.428287 6.219840 3.653460 3.958306 4.912902 16 17 18 19 20 16 C 0.000000 17 C 2.403381 0.000000 18 C 1.387865 1.389074 0.000000 19 H 2.143875 3.858017 3.385008 0.000000 20 H 3.855967 2.137254 3.380851 4.283292 0.000000 21 H 1.083038 3.385406 2.145244 2.467787 4.939001 22 H 3.385858 1.082932 2.147424 4.940945 2.457743 23 H 2.146241 2.146642 1.082977 4.279474 4.273655 24 H 8.735482 7.563526 8.667095 8.051046 5.556483 25 H 8.227982 6.768154 7.936423 7.949992 4.925444 26 C 8.827356 8.248264 9.055140 7.811402 6.595835 27 C 8.871276 7.913893 8.863441 8.205104 6.227410 28 H 5.892780 4.692803 5.230849 6.835031 4.905685 29 H 6.732440 4.956477 6.196562 6.934726 3.336302 30 H 5.132071 5.007076 5.428569 4.540187 4.289348 31 H 9.317134 8.904202 9.612049 8.250987 7.401705 32 H 9.515878 8.912968 9.763886 8.394453 7.126741 33 H 8.546322 7.608824 8.496402 8.034886 6.136007 34 H 7.005588 6.864383 7.427663 5.870446 5.572861 35 H 7.563448 7.379484 8.034665 6.189476 5.789088 36 H 6.640836 4.723010 5.793637 7.472324 4.122569 37 H 5.093857 4.847775 5.043636 5.398573 4.979224 38 H 9.927757 8.872819 9.868370 9.290760 7.146964 39 O 5.168054 4.636082 5.420995 4.276141 3.007247 40 H 5.081712 4.586657 5.309219 4.323555 3.194958 41 O 4.431761 5.188488 5.333935 2.579264 4.436244 42 H 5.336333 6.079981 6.256121 3.399986 5.172974 21 22 23 24 25 21 H 0.000000 22 H 4.281324 0.000000 23 H 2.472364 2.474283 0.000000 24 H 9.718160 7.770327 9.607419 0.000000 25 H 9.234302 6.799705 8.766819 1.758457 0.000000 26 C 9.642482 8.677972 10.010502 2.687126 3.412214 27 C 9.762023 8.161843 9.748103 2.148867 2.193881 28 H 6.564245 4.519071 5.473532 7.242405 5.788968 29 H 7.764848 4.825505 6.923592 3.546587 2.103898 30 H 5.826352 5.625650 6.285705 5.157583 4.701782 31 H 10.059784 9.366491 10.541255 3.736211 4.296398 32 H 10.349275 9.341364 10.751797 2.567301 3.773206 33 H 9.400371 7.831255 9.318117 3.056871 2.513388 34 H 7.715241 7.482509 8.387997 3.964604 4.270787 35 H 8.321080 8.018948 9.072833 3.418377 4.390484 36 H 7.554889 4.268789 6.188429 5.871578 4.239408 37 H 5.625853 5.219916 5.543439 6.952834 5.954150 38 H 10.829830 9.049505 10.731445 2.503871 2.612317 39 O 6.084504 5.265904 6.464334 4.919935 5.306828 40 H 5.962744 5.199659 6.305842 5.755425 6.094975 41 O 4.998905 6.160299 6.378060 6.446452 6.871893 42 H 5.858554 7.030888 7.301437 6.323680 6.956688 26 27 28 29 30 26 C 0.000000 27 C 1.532203 0.000000 28 H 7.249921 6.446855 0.000000 29 H 4.934310 3.891476 4.271386 0.000000 30 H 4.200460 4.322505 4.276941 4.283696 0.000000 31 H 1.090222 2.189978 7.537684 5.746864 4.433414 32 H 1.092551 2.148148 8.221447 5.501634 5.147527 33 H 2.165591 1.095302 5.596147 3.742005 3.813466 34 H 2.191493 3.046733 6.283855 4.913322 2.381985 35 H 2.207433 3.371158 7.596956 5.335416 3.771397 36 H 6.743639 5.631890 2.475038 2.450836 4.935527 37 H 6.200106 5.904564 2.475715 4.936344 2.460310 38 H 2.181451 1.091010 7.167037 4.528627 5.373558 39 O 5.876045 6.094656 7.382156 4.838610 4.903597 40 H 6.830627 7.017683 7.879673 5.455883 5.677580 41 O 6.243614 6.915082 7.748551 6.475536 4.390166 42 H 5.895738 6.752563 8.296040 6.845048 4.595119 31 32 33 34 35 31 H 0.000000 32 H 1.758010 0.000000 33 H 2.465553 3.049324 0.000000 34 H 2.388006 3.023713 3.018675 0.000000 35 H 2.785063 2.380316 3.867482 1.741043 0.000000 36 H 7.314250 7.514768 5.054740 6.363966 7.252119 37 H 6.298772 7.236837 5.065113 4.682800 6.193093 38 H 2.613045 2.432082 1.760961 4.037348 4.223345 39 O 6.761902 6.031271 6.441019 4.995179 4.330219 40 H 7.719946 6.959360 7.354576 5.924311 5.255437 41 O 6.789801 6.564841 7.065167 4.603767 4.256983 42 H 6.385384 6.125526 6.985891 4.337395 3.777922 36 37 38 39 40 36 H 0.000000 37 H 4.280662 0.000000 38 H 6.205850 6.807193 0.000000 39 O 6.593693 6.688044 7.002187 0.000000 40 H 7.068123 7.293841 7.907954 0.958841 0.000000 41 O 7.815657 6.251878 7.944699 2.728503 3.046886 42 H 8.344498 6.669657 7.745451 3.147980 3.576192 41 42 41 O 0.000000 42 H 0.959627 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3921560 0.2217530 0.1658796 Leave Link 202 at Tue Mar 6 22:33:39 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2071.0027525433 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033230681 Hartrees. Nuclear repulsion after empirical dispersion term = 2070.9994294753 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3424 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20444 GePol: Number of points with low weight = 199 GePol: Fraction of low-weight points (<1% of avg) = 5.81% GePol: Cavity surface area = 385.352 Ang**2 GePol: Cavity volume = 490.779 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150777443 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2070.9843517310 Hartrees. Leave Link 301 at Tue Mar 6 22:33:39 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45158 LenP2D= 97901. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.52D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 22:33:42 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 22:33:43 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000017 -0.000046 0.000000 Rot= 1.000000 -0.000001 0.000010 -0.000024 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46668905756 Leave Link 401 at Tue Mar 6 22:33:51 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35171328. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 2031 1776. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2341. Iteration 1 A^-1*A deviation from orthogonality is 9.36D-12 for 1472 1444. E= -1479.00882617999 DIIS: error= 1.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00882617999 IErMin= 1 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 2.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=8.80D-04 OVMax= 8.83D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 E= -1479.00885768751 Delta-E= -0.000031507528 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00885768751 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=2.14D-04 DE=-3.15D-05 OVMax= 3.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.08D+00 E= -1479.00885905962 Delta-E= -0.000001372106 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00885905962 IErMin= 3 ErrMin= 3.01D-05 ErrMax= 3.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-01 0.540D+00 0.527D+00 Coeff: -0.662D-01 0.540D+00 0.527D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.12D-04 DE=-1.37D-06 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.68D-07 CP: 1.00D+00 1.10D+00 6.85D-01 E= -1479.00885976035 Delta-E= -0.000000700734 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00885976035 IErMin= 4 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 9.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02-0.392D-01 0.120D+00 0.925D+00 Coeff: -0.611D-02-0.392D-01 0.120D+00 0.925D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=1.96D-05 DE=-7.01D-07 OVMax= 4.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.10D+00 7.97D-01 1.02D+00 E= -1479.00885980424 Delta-E= -0.000000043884 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00885980424 IErMin= 5 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.548D-01 0.147D-01 0.400D+00 0.638D+00 Coeff: 0.188D-02-0.548D-01 0.147D-01 0.400D+00 0.638D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=8.53D-06 DE=-4.39D-08 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.10D+00 8.03D-01 1.11D+00 7.49D-01 E= -1479.00885981004 Delta-E= -0.000000005806 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00885981004 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.221D-01-0.100D-01 0.661D-01 0.319D+00 0.646D+00 Coeff: 0.183D-02-0.221D-01-0.100D-01 0.661D-01 0.319D+00 0.646D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=3.13D-06 DE=-5.81D-09 OVMax= 7.76D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.41D-08 CP: 1.00D+00 1.10D+00 8.10D-01 1.11D+00 8.17D-01 CP: 7.27D-01 E= -1479.00885981095 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00885981095 IErMin= 7 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.957D-03-0.386D-02-0.176D-01 0.301D-01 0.174D+00 Coeff-Com: 0.818D+00 Coeff: 0.294D-03-0.957D-03-0.386D-02-0.176D-01 0.301D-01 0.174D+00 Coeff: 0.818D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.12D-06 DE=-9.02D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 1.10D+00 8.10D-01 1.11D+00 8.36D-01 CP: 8.04D-01 8.89D-01 E= -1479.00885981100 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00885981100 IErMin= 8 ErrMin= 8.41D-08 ErrMax= 8.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-04 0.203D-02-0.828D-03-0.164D-01-0.208D-01 0.114D-01 Coeff-Com: 0.399D+00 0.626D+00 Coeff: -0.605D-04 0.203D-02-0.828D-03-0.164D-01-0.208D-01 0.114D-01 Coeff: 0.399D+00 0.626D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=5.66D-09 MaxDP=5.73D-07 DE=-5.14D-11 OVMax= 7.25D-07 Error on total polarization charges = 0.00927 SCF Done: E(RM062X) = -1479.00885981 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0036 KE= 1.473737733634D+03 PE=-7.621570721993D+03 EE= 2.597839776817D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Tue Mar 6 22:50:28 2018, MaxMem= 3087007744 cpu: 11900.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 22:50:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38221216D+02 Leave Link 801 at Tue Mar 6 22:50:28 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 22:50:28 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 22:50:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 22:50:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 22:50:29 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45158 LenP2D= 97901. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 351 Leave Link 701 at Tue Mar 6 22:50:51 2018, MaxMem= 3087007744 cpu: 262.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 22:50:51 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 22:55:47 2018, MaxMem= 3087007744 cpu: 3542.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.12895664D-01-1.80121864D-01 1.79248469D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000003699 -0.000082663 -0.000100919 2 6 -0.000048313 0.000048602 -0.000014039 3 6 -0.000237922 0.000095082 -0.000065166 4 6 0.000024055 -0.000048097 -0.000029529 5 6 -0.000298147 0.000190172 -0.000081572 6 6 -0.000005409 0.000067899 -0.000005726 7 6 -0.000220576 0.000122347 -0.000083129 8 8 -0.000019256 -0.000010321 -0.000110733 9 14 0.000096492 0.000061873 -0.000010612 10 1 0.000000232 -0.000001412 -0.000003055 11 6 0.000017410 -0.000034706 -0.000028346 12 6 0.000008712 -0.000053438 0.000053078 13 6 0.000066986 -0.000046700 0.000032981 14 6 0.000063994 -0.000041860 0.000030199 15 6 0.000095996 -0.000091428 0.000053657 16 6 0.000092757 -0.000073674 0.000056752 17 6 0.000124552 -0.000136331 0.000070115 18 6 0.000121230 -0.000123961 0.000065506 19 1 0.000005483 0.000004273 0.000005746 20 1 0.000002719 0.000003158 -0.000000397 21 1 0.000005857 0.000003039 0.000000258 22 1 0.000007075 0.000003205 0.000006154 23 1 0.000000911 -0.000000135 0.000005812 24 1 0.000001104 0.000001351 -0.000004669 25 1 0.000003069 0.000006314 0.000008079 26 6 0.000023698 -0.000038700 0.000027075 27 6 -0.000013077 -0.000055465 0.000076883 28 1 -0.000006664 0.000001991 0.000001497 29 1 0.000001851 0.000012639 -0.000009618 30 1 0.000021466 0.000026101 0.000019821 31 1 0.000000273 -0.000004486 0.000000834 32 1 0.000001033 -0.000000812 -0.000001169 33 1 -0.000001014 -0.000002062 0.000004582 34 1 -0.000000029 -0.000000416 -0.000001341 35 1 0.000001628 -0.000001053 -0.000000188 36 1 -0.000004067 0.000010413 -0.000000094 37 1 0.000008994 0.000013694 -0.000001784 38 1 0.000001081 -0.000000359 0.000001343 39 8 0.000649688 -0.000755340 0.000060426 40 1 -0.000605121 0.000763783 0.000001778 41 8 0.000003014 0.000177395 -0.000017611 42 1 0.000004533 -0.000009913 -0.000012877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763783 RMS 0.000139577 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 22:55:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt341 Step number 1 out of a maximum of 300 Point Number: 341 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.455001 -0.348766 -1.323128 2 6 1.461649 -0.354145 0.506075 3 6 2.171896 0.602188 1.227933 4 6 0.747834 -1.328843 1.201181 5 6 2.173210 0.581459 2.616428 6 6 0.774130 -1.368164 2.586974 7 6 1.486092 -0.411810 3.298310 8 8 -0.331319 -0.559854 -1.328389 9 14 -1.617120 0.400513 -1.310469 10 1 1.214959 0.890553 -1.933055 11 6 1.530216 -1.998018 -2.154938 12 6 3.333947 -0.183219 -1.546590 13 6 -2.213144 0.902885 0.378373 14 6 -3.405960 0.415990 0.917232 15 6 -1.456514 1.790006 1.150325 16 6 -3.830227 0.802108 2.182369 17 6 -1.872711 2.176783 2.416126 18 6 -3.063527 1.682434 2.932947 19 1 -4.010142 -0.268388 0.333621 20 1 -0.524606 2.184731 0.757693 21 1 -4.759992 0.416991 2.582611 22 1 -1.270226 2.861867 2.999576 23 1 -3.392886 1.984276 3.919483 24 1 3.490180 0.231344 -2.549917 25 1 3.815622 0.492234 -0.841645 26 6 2.973769 -2.403341 -2.438557 27 6 3.876619 -1.600942 -1.495867 28 1 1.495567 -0.434408 4.380503 29 1 2.714015 1.384579 0.712887 30 1 0.153811 -2.049367 0.654403 31 1 3.111271 -3.478679 -2.323122 32 1 3.232408 -2.151607 -3.469771 33 1 3.795177 -1.994470 -0.476951 34 1 1.028343 -2.682229 -1.468927 35 1 0.900182 -1.944920 -3.040926 36 1 2.715515 1.342130 3.163355 37 1 0.223991 -2.138351 3.112102 38 1 4.924791 -1.674694 -1.789467 39 8 -1.171866 1.750755 -2.146831 40 1 -1.792893 2.481190 -2.159723 41 8 -2.906029 -0.350350 -1.995932 42 1 -2.724453 -0.921506 -2.745396 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10880 NET REACTION COORDINATE UP TO THIS POINT = 37.84936 # OF POINTS ALONG THE PATH = 341 # OF STEPS = 1 Calculating another point on the path. Point Number342 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 22:55:47 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454965 -0.349432 -1.324032 2 6 0 1.460056 -0.353602 0.505090 3 6 0 2.167044 0.605294 1.226552 4 6 0 0.748189 -1.329478 1.200440 5 6 0 2.166773 0.586169 2.615045 6 6 0 0.773174 -1.367258 2.586300 7 6 0 1.481633 -0.408196 3.297281 8 8 0 -0.331415 -0.560264 -1.330374 9 14 0 -1.616468 0.401095 -1.310632 10 1 0 1.215633 0.889564 -1.934871 11 6 0 1.530595 -1.998760 -2.155531 12 6 0 3.334221 -0.184282 -1.545389 13 6 0 -2.211341 0.902085 0.379120 14 6 0 -3.404196 0.415207 0.917987 15 6 0 -1.454010 1.788057 1.151724 16 6 0 -3.827858 0.800347 2.183630 17 6 0 -1.869571 2.173804 2.418058 18 6 0 -3.060490 1.679609 2.934784 19 1 0 -4.008901 -0.268322 0.333940 20 1 0 -0.521995 2.182679 0.759237 21 1 0 -4.757706 0.415360 2.583795 22 1 0 -1.266510 2.858030 3.001957 23 1 0 -3.389414 1.980757 3.921684 24 1 0 3.491967 0.230436 -2.548413 25 1 0 3.815010 0.490857 -0.839501 26 6 0 2.974336 -2.404236 -2.437940 27 6 0 3.876392 -1.602199 -1.494185 28 1 0 1.489941 -0.429515 4.379520 29 1 0 2.707706 1.388479 0.711094 30 1 0 0.156588 -2.052045 0.653877 31 1 0 3.111561 -3.479631 -2.322660 32 1 0 3.233960 -2.152273 -3.468847 33 1 0 3.793673 -1.995804 -0.475397 34 1 0 1.028102 -2.682892 -1.469895 35 1 0 0.901254 -1.945661 -3.042013 36 1 0 2.706366 1.348942 3.161721 37 1 0 0.224611 -2.138311 3.111717 38 1 0 4.924865 -1.676246 -1.786619 39 8 0 -1.170886 1.751199 -2.146745 40 1 0 -1.790156 2.485093 -2.154577 41 8 0 -2.906278 -0.347941 -1.996280 42 1 0 -2.725216 -0.919210 -2.745751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829133 0.000000 3 C 2.814966 1.392775 0.000000 4 C 2.798746 1.393772 2.399412 0.000000 5 C 4.110760 2.415477 1.388625 2.771857 0.000000 6 C 4.097743 2.414692 2.771778 1.386600 2.399754 7 C 4.621763 2.792808 2.405176 2.404879 1.386948 8 O 1.798790 2.573131 3.760146 2.856966 4.808491 9 Si 3.161831 3.651220 4.560040 3.859011 5.455099 10 H 1.401969 2.749293 3.313697 3.869474 4.658160 11 C 1.848620 3.128966 4.315629 3.510361 5.463056 12 C 1.899441 2.783097 3.109564 3.941905 4.389276 13 C 4.231882 3.882238 4.469506 3.796480 4.926160 14 C 5.405809 4.941912 5.583016 4.512872 5.826228 15 C 4.377256 3.673775 3.810061 3.817209 4.086064 16 C 6.444681 5.666668 6.073953 5.142279 6.013951 17 C 5.605577 4.597134 4.491567 4.539631 4.341828 18 C 6.530227 5.520208 5.603510 5.154473 5.349966 19 H 5.710454 5.472299 6.300973 4.950433 6.638716 20 H 3.828833 3.228906 3.152373 3.760754 3.636254 21 H 7.379248 6.600976 7.059062 5.939109 6.926657 22 H 6.033939 4.897253 4.473944 4.983945 4.135032 23 H 7.511014 6.374928 6.326916 5.956726 5.875662 24 H 2.446372 3.713980 4.018246 4.900566 5.342657 25 H 2.551601 2.840219 2.645272 4.108572 3.828794 26 C 2.787741 3.893529 4.810144 4.398709 5.926832 27 C 2.731609 3.375615 3.898372 4.137757 4.959589 28 H 5.704221 3.875289 3.386814 3.386249 2.145480 29 H 2.954899 2.152653 1.082308 3.386216 2.135730 30 H 2.914926 2.146130 3.381027 1.082047 3.853207 31 H 3.679635 4.527218 5.493235 4.756145 6.465623 32 H 3.318929 4.708941 5.548807 5.353344 6.756604 33 H 2.983333 3.017276 3.508313 3.539405 4.343296 34 H 2.376662 3.084273 4.402293 3.006787 5.354444 35 H 2.409565 3.927957 5.131300 4.289699 6.325663 36 H 4.957061 3.392585 2.142139 3.854220 1.082514 37 H 4.938596 3.392052 3.854123 2.140403 3.382524 38 H 3.743611 4.359613 4.678697 5.146590 5.665707 39 O 3.461879 4.287688 4.882009 4.937314 5.930592 40 H 4.388069 5.069111 5.533995 5.678933 6.481705 41 O 4.412750 5.032073 6.085549 4.953541 6.919013 42 H 4.451948 5.329575 6.483634 5.273071 7.411873 6 7 8 9 10 6 C 0.000000 7 C 1.388239 0.000000 8 O 4.148698 4.972470 0.000000 9 Si 4.901381 5.611242 1.604981 0.000000 10 H 5.072475 5.397254 2.204716 2.940930 0.000000 11 C 4.843288 5.680268 2.493439 4.046871 2.913814 12 C 5.002924 5.189766 3.691135 4.990701 2.406919 13 C 4.350735 4.885750 2.931716 1.860141 4.135077 14 C 4.838478 5.496395 3.930478 2.857081 5.450379 15 C 4.119997 4.247934 3.596616 2.830769 4.178678 16 C 5.101975 5.558011 5.140487 4.154457 6.512051 17 C 4.421711 4.320917 4.887924 4.136386 5.487781 18 C 4.909361 5.012107 5.536828 4.662977 6.528625 19 H 5.398984 6.240747 4.047108 2.979341 5.812397 20 H 4.197341 4.143528 3.453481 2.942154 3.456835 21 H 5.811056 6.333772 5.988708 5.003413 7.504931 22 H 4.710217 4.278754 5.597163 4.975684 5.865847 23 H 5.506323 5.461142 6.587281 5.745938 7.529701 24 H 6.025756 6.214614 4.089875 5.259025 2.447976 25 H 4.943831 4.833829 4.305653 5.452612 2.848783 26 C 5.582420 6.253406 3.943973 5.496925 3.767657 27 C 5.131814 5.488047 4.337984 5.849649 3.671884 28 H 2.146802 1.082482 5.994775 6.535864 6.456528 29 H 3.853946 3.379298 4.147463 4.874503 3.078365 30 H 2.140881 3.383130 2.529982 3.608451 4.059096 31 H 5.833357 6.608639 4.621842 6.199879 4.778577 32 H 6.583048 7.203675 4.451905 5.891030 3.959735 33 H 4.346547 4.700971 4.450630 5.975982 4.135421 34 H 4.271837 5.301499 2.524539 4.065721 3.607466 35 H 5.659405 6.548838 2.523590 3.852774 3.059918 36 H 3.383206 2.146132 5.749095 6.291839 5.329968 37 H 1.082362 2.146587 4.746744 5.421745 5.968099 38 H 6.037750 6.269756 5.392778 6.879749 4.512623 39 O 5.992150 6.429328 2.591145 1.649367 2.546130 40 H 6.624740 6.985590 3.475836 2.255096 3.410095 41 O 5.964680 6.875986 2.668039 1.641578 4.304107 42 H 6.392984 7.380849 2.804000 2.243232 4.411290 11 12 13 14 15 11 C 0.000000 12 C 2.630147 0.000000 13 C 5.370423 5.969689 0.000000 14 C 6.294912 7.199575 1.396543 0.000000 15 C 5.846862 5.838810 1.398361 2.396367 0.000000 16 C 7.441528 8.134523 2.424817 1.389127 2.770480 17 C 7.063224 6.953340 2.427209 2.774518 1.387477 18 C 7.779446 8.027352 2.803037 2.405060 2.402466 19 H 6.314896 7.580263 2.145488 1.083509 3.380079 20 H 5.494855 5.077815 2.153671 3.384707 1.085553 21 H 8.236014 9.104341 3.403156 2.146370 3.853509 22 H 7.616554 7.148479 3.405540 3.857463 2.145544 23 H 8.773573 8.932164 3.886020 3.387235 3.384612 24 H 2.995105 1.096782 6.445874 7.720566 6.370235 25 H 3.626111 1.088691 6.162066 7.430439 5.780163 26 C 1.525960 2.419579 6.764527 7.739327 7.076105 27 C 2.469292 1.518901 6.844064 7.930666 6.848931 28 H 6.720943 6.210158 5.610334 6.053788 4.899300 29 H 4.590917 2.820960 4.954171 6.192367 4.204010 30 H 3.127860 4.292163 3.795980 4.340077 4.193836 31 H 2.172640 3.393089 7.404887 8.253887 7.788731 32 H 2.156343 2.753676 7.333980 8.360705 7.671567 33 H 2.818578 2.153507 6.722213 7.717760 6.671080 34 H 1.091161 3.401020 5.173481 5.911469 5.746577 35 H 1.088458 3.355840 5.431580 6.308106 6.088954 36 H 6.392395 4.990177 5.668014 6.576106 4.641296 37 H 5.428533 5.930982 4.758672 4.949863 4.698479 38 H 3.429457 2.194151 7.890732 9.003462 7.831048 39 O 4.621717 4.940010 2.860688 4.020589 3.310804 40 H 5.579635 5.809984 3.017106 4.041064 3.395656 41 O 4.736709 6.258907 2.772729 3.053403 4.072039 42 H 4.430092 6.220752 3.653218 3.957860 4.912797 16 17 18 19 20 16 C 0.000000 17 C 2.403379 0.000000 18 C 1.387872 1.389073 0.000000 19 H 2.143871 3.858012 3.385012 0.000000 20 H 3.855966 2.137224 3.380835 4.283316 0.000000 21 H 1.083034 3.385397 2.145241 2.467788 4.938995 22 H 3.385887 1.082953 2.147453 4.940962 2.457681 23 H 2.146260 2.146644 1.082983 4.279489 4.273633 24 H 8.734809 7.562315 8.666041 8.051072 5.555510 25 H 8.224874 6.764501 7.932898 7.947761 4.922178 26 C 8.825990 8.246369 9.053346 7.810957 6.594396 27 C 8.868710 7.910748 8.860382 8.203604 6.224871 28 H 5.883322 4.680911 5.219396 6.828614 4.896723 29 H 6.725166 4.947921 6.188832 6.928207 3.326265 30 H 5.133429 5.007540 5.429307 4.542612 4.290042 31 H 9.315600 8.902102 9.610031 8.250516 7.400174 32 H 9.515132 8.911600 9.762680 8.394612 7.125707 33 H 8.542636 7.604607 8.492205 8.032396 6.132620 34 H 7.004395 6.862957 7.426251 5.869870 5.571858 35 H 7.563889 7.379691 8.034931 6.190328 5.789501 36 H 6.629759 4.708782 5.780785 7.463692 4.109666 37 H 5.091126 4.843666 5.039812 5.397734 4.976197 38 H 9.925047 8.869417 9.865055 9.289306 7.144296 39 O 5.168731 4.637260 5.421962 4.276283 3.008649 40 H 5.080417 4.583906 5.306990 4.323984 3.192177 41 O 4.431650 5.188481 5.333867 2.579155 4.436408 42 H 5.335868 6.079784 6.255777 3.399412 5.173087 21 22 23 24 25 21 H 0.000000 22 H 4.281349 0.000000 23 H 2.472375 2.474314 0.000000 24 H 9.717555 7.768782 9.606206 0.000000 25 H 9.231258 6.795746 8.763128 1.758566 0.000000 26 C 9.641183 8.675754 10.008511 2.687312 3.412228 27 C 9.759514 8.158332 9.744801 2.148890 2.193914 28 H 6.555268 4.505957 5.461422 7.241540 5.787159 29 H 7.757986 4.816848 6.916180 3.546902 2.106228 30 H 5.827775 5.625614 6.286190 5.156466 4.698998 31 H 10.058312 9.364027 10.538992 3.736345 4.296437 32 H 10.348620 9.339629 10.750394 2.567308 3.773223 33 H 9.396726 7.826695 9.313651 3.056888 2.513266 34 H 7.714087 7.480944 8.386488 3.965011 4.270472 35 H 8.321537 8.018992 9.073019 3.419186 4.390632 36 H 7.544398 4.252835 6.175375 5.871444 4.239715 37 H 5.623471 5.215258 5.539309 6.951522 5.951102 38 H 10.827166 9.045621 10.727797 2.503789 2.612498 39 O 6.085043 5.267197 6.465323 4.921002 5.306271 40 H 5.961737 5.196454 6.303406 5.756684 6.092970 41 O 4.998750 6.160314 6.377974 6.448017 6.871494 42 H 5.857999 7.030755 7.301072 6.325662 6.956769 26 27 28 29 30 26 C 0.000000 27 C 1.532202 0.000000 28 H 7.251256 6.447538 0.000000 29 H 4.936820 3.895284 4.271464 0.000000 30 H 4.197984 4.318967 4.276781 4.283536 0.000000 31 H 1.090227 2.189998 7.540032 5.750240 4.430535 32 H 1.092548 2.148160 8.222309 5.503252 5.145592 33 H 2.165572 1.095306 5.597380 3.747060 3.808781 34 H 2.191480 3.046514 6.285433 4.914656 2.380737 35 H 2.207456 3.371229 7.597658 5.335313 3.771664 36 H 6.746432 5.635215 2.475002 2.450946 4.935318 37 H 6.199225 5.902309 2.475555 4.936294 2.460294 38 H 2.181456 1.091007 7.167588 4.532870 5.369703 39 O 5.876674 6.094762 7.377510 4.831385 4.906153 40 H 6.832731 7.017965 7.870730 5.444758 5.680039 41 O 6.245401 6.915915 7.744949 6.470073 4.394138 42 H 5.897876 6.753823 8.293180 6.840456 4.598432 31 32 33 34 35 31 H 0.000000 32 H 1.758012 0.000000 33 H 2.465644 3.049345 0.000000 34 H 2.388055 3.023768 3.018195 0.000000 35 H 2.784958 2.380418 3.867314 1.741021 0.000000 36 H 7.318315 7.516734 5.059465 6.365856 7.252527 37 H 6.298101 7.236035 5.062203 4.683304 6.193816 38 H 2.612969 2.432211 1.760970 4.037129 4.223510 39 O 6.762535 6.032223 6.440519 4.995481 4.331517 40 H 7.722242 6.962342 7.353722 5.926165 5.259545 41 O 6.791789 6.567084 7.065259 4.605260 4.259527 42 H 6.387702 6.128221 6.986378 4.338868 3.780564 36 37 38 39 40 36 H 0.000000 37 H 4.280484 0.000000 38 H 6.209635 6.804380 0.000000 39 O 6.585947 6.687834 7.002517 0.000000 40 H 7.054967 7.291707 7.908454 0.960290 0.000000 41 O 7.809363 6.252961 7.945763 2.727749 3.049077 42 H 8.339353 6.670653 7.747049 3.147353 3.579539 41 42 41 O 0.000000 42 H 0.959603 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3923653 0.2218753 0.1659820 Leave Link 202 at Tue Mar 6 22:55:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2071.3243568648 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033234023 Hartrees. Nuclear repulsion after empirical dispersion term = 2071.3210334624 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3430 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-09 GePol: Maximum weight of points = 0.20449 GePol: Number of points with low weight = 207 GePol: Fraction of low-weight points (<1% of avg) = 6.03% GePol: Cavity surface area = 385.104 Ang**2 GePol: Cavity volume = 490.715 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150733725 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2071.3059600900 Hartrees. Leave Link 301 at Tue Mar 6 22:55:48 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45165 LenP2D= 97932. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.51D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 22:55:51 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 22:55:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000004 0.000074 Rot= 1.000000 -0.000015 0.000012 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46667463322 Leave Link 401 at Tue Mar 6 22:56:00 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35294700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3369. Iteration 1 A*A^-1 deviation from orthogonality is 7.71D-15 for 1444 1197. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2336. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-12 for 1469 1444. E= -1479.00885417000 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00885417000 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.04D-04 OVMax= 8.73D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1479.00887950840 Delta-E= -0.000025338395 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00887950840 IErMin= 2 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.109D+01 Coeff: -0.917D-01 0.109D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.31D-04 DE=-2.53D-05 OVMax= 2.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.07D+00 E= -1479.00888088773 Delta-E= -0.000001379332 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00888088773 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 6.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.448D+00 0.610D+00 Coeff: -0.581D-01 0.448D+00 0.610D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=7.08D-05 DE=-1.38D-06 OVMax= 7.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.10D+00 7.84D-01 E= -1479.00888109998 Delta-E= -0.000000212252 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00888109998 IErMin= 4 ErrMin= 5.77D-06 ErrMax= 5.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-03-0.830D-01 0.228D+00 0.856D+00 Coeff: -0.903D-03-0.830D-01 0.228D+00 0.856D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.96D-05 DE=-2.12D-07 OVMax= 4.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.10D+00 9.48D-01 9.10D-01 E= -1479.00888113964 Delta-E= -0.000000039660 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00888113964 IErMin= 5 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-02-0.547D-01 0.498D-01 0.309D+00 0.694D+00 Coeff: 0.273D-02-0.547D-01 0.498D-01 0.309D+00 0.694D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=7.62D-06 DE=-3.97D-08 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.58D-08 CP: 1.00D+00 1.10D+00 9.62D-01 9.77D-01 7.70D-01 E= -1479.00888114158 Delta-E= -0.000000001939 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00888114158 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.181D-01-0.245D-02 0.534D-01 0.360D+00 0.606D+00 Coeff: 0.151D-02-0.181D-01-0.245D-02 0.534D-01 0.360D+00 0.606D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.70D-08 MaxDP=2.31D-06 DE=-1.94D-09 OVMax= 3.68D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 1.10D+00 9.66D-01 9.77D-01 8.45D-01 CP: 7.73D-01 E= -1479.00888114180 Delta-E= -0.000000000220 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00888114180 IErMin= 7 ErrMin= 6.77D-08 ErrMax= 6.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 5.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04 0.213D-02-0.661D-02-0.240D-01 0.113D-01 0.148D+00 Coeff-Com: 0.869D+00 Coeff: 0.465D-04 0.213D-02-0.661D-02-0.240D-01 0.113D-01 0.148D+00 Coeff: 0.869D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.47D-09 MaxDP=6.72D-07 DE=-2.20D-10 OVMax= 1.02D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00888114 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0036 KE= 1.473736171172D+03 PE=-7.622212919841D+03 EE= 2.598161907437D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Tue Mar 6 23:10:46 2018, MaxMem= 3087007744 cpu: 10571.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 23:10:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38124205D+02 Leave Link 801 at Tue Mar 6 23:10:46 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 23:10:46 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 23:10:47 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 23:10:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 23:10:47 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45165 LenP2D= 97932. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 23:11:09 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 23:11:09 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 23:16:06 2018, MaxMem= 3087007744 cpu: 3557.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.13871627D-01-1.78463818D-01 1.83326314D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000010333 -0.000084878 -0.000110192 2 6 -0.000060448 0.000004690 -0.000056454 3 6 -0.000201938 0.000153311 -0.000047829 4 6 0.000021942 -0.000022085 -0.000012876 5 6 -0.000274398 0.000218747 -0.000071976 6 6 -0.000038939 0.000023916 -0.000047255 7 6 -0.000197110 0.000180074 -0.000026575 8 8 -0.000001817 -0.000043277 -0.000107819 9 14 0.000034664 0.000007897 -0.000010639 10 1 0.000000866 -0.000001698 0.000001150 11 6 0.000016941 -0.000036349 -0.000023637 12 6 0.000008908 -0.000049112 0.000052322 13 6 0.000077792 -0.000024819 0.000026265 14 6 0.000072299 -0.000029719 0.000023103 15 6 0.000098441 -0.000084192 0.000050031 16 6 0.000101427 -0.000072409 0.000048266 17 6 0.000133564 -0.000130806 0.000071190 18 6 0.000126883 -0.000123180 0.000067110 19 1 0.000002027 0.000003103 0.000000403 20 1 0.000003345 -0.000002595 0.000002206 21 1 0.000005035 -0.000001010 0.000000774 22 1 -0.000000015 -0.000006959 -0.000000071 23 1 0.000002389 -0.000003981 0.000002932 24 1 0.000001609 0.000001488 -0.000001962 25 1 0.000001813 0.000001975 0.000003984 26 6 0.000023998 -0.000042029 0.000030908 27 6 -0.000013102 -0.000051510 0.000074488 28 1 -0.000005249 0.000002373 -0.000004539 29 1 0.000002907 0.000006085 -0.000001074 30 1 -0.000010041 -0.000017958 -0.000009489 31 1 0.000000232 -0.000000984 0.000001140 32 1 0.000001948 0.000000363 -0.000001774 33 1 -0.000001354 -0.000000947 0.000003996 34 1 0.000000014 0.000000125 -0.000000921 35 1 0.000001410 0.000000453 -0.000000037 36 1 0.000002456 0.000011205 0.000003103 37 1 -0.000008317 -0.000011792 0.000005341 38 1 0.000003136 -0.000000523 0.000001972 39 8 -0.000239746 0.000541445 0.000071628 40 1 0.000344284 -0.000415626 0.000008815 41 8 -0.000029555 0.000122468 0.000020157 42 1 0.000002034 -0.000021280 -0.000036164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541445 RMS 0.000094530 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 23:16:06 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt342 Step number 1 out of a maximum of 300 Point Number: 342 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454965 -0.349432 -1.324032 2 6 1.460056 -0.353602 0.505090 3 6 2.167044 0.605294 1.226552 4 6 0.748189 -1.329478 1.200440 5 6 2.166773 0.586169 2.615045 6 6 0.773174 -1.367258 2.586300 7 6 1.481633 -0.408196 3.297281 8 8 -0.331415 -0.560264 -1.330374 9 14 -1.616468 0.401095 -1.310632 10 1 1.215633 0.889564 -1.934871 11 6 1.530595 -1.998760 -2.155531 12 6 3.334221 -0.184282 -1.545389 13 6 -2.211341 0.902085 0.379120 14 6 -3.404196 0.415207 0.917987 15 6 -1.454010 1.788057 1.151724 16 6 -3.827858 0.800347 2.183630 17 6 -1.869571 2.173804 2.418058 18 6 -3.060490 1.679609 2.934784 19 1 -4.008901 -0.268322 0.333940 20 1 -0.521995 2.182679 0.759237 21 1 -4.757706 0.415360 2.583795 22 1 -1.266510 2.858030 3.001957 23 1 -3.389414 1.980757 3.921684 24 1 3.491967 0.230436 -2.548413 25 1 3.815010 0.490857 -0.839501 26 6 2.974336 -2.404236 -2.437940 27 6 3.876392 -1.602199 -1.494185 28 1 1.489941 -0.429515 4.379520 29 1 2.707706 1.388479 0.711094 30 1 0.156588 -2.052045 0.653877 31 1 3.111561 -3.479631 -2.322660 32 1 3.233960 -2.152273 -3.468847 33 1 3.793673 -1.995804 -0.475397 34 1 1.028102 -2.682892 -1.469895 35 1 0.901254 -1.945661 -3.042013 36 1 2.706366 1.348942 3.161721 37 1 0.224611 -2.138311 3.111717 38 1 4.924865 -1.676246 -1.786619 39 8 -1.170886 1.751199 -2.146745 40 1 -1.790156 2.485093 -2.154577 41 8 -2.906278 -0.347941 -1.996280 42 1 -2.725216 -0.919210 -2.745751 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11020 NET REACTION COORDINATE UP TO THIS POINT = 37.95956 # OF POINTS ALONG THE PATH = 342 # OF STEPS = 1 Calculating another point on the path. Point Number343 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 23:16:07 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454869 -0.350219 -1.325014 2 6 0 1.458469 -0.353085 0.504017 3 6 0 2.162345 0.608437 1.225098 4 6 0 0.748324 -1.329960 1.199667 5 6 0 2.160448 0.591051 2.613623 6 6 0 0.772008 -1.366162 2.585599 7 6 0 1.477036 -0.404230 3.296254 8 8 0 -0.331563 -0.560975 -1.332511 9 14 0 -1.615841 0.401462 -1.310766 10 1 0 1.216132 0.888553 -1.936483 11 6 0 1.530996 -1.999709 -2.155996 12 6 0 3.334369 -0.185315 -1.544474 13 6 0 -2.209549 0.901056 0.379786 14 6 0 -3.402461 0.414312 0.918618 15 6 0 -1.451526 1.786017 1.152875 16 6 0 -3.825515 0.798552 2.184733 17 6 0 -1.866460 2.170818 2.419690 18 6 0 -3.057462 1.676779 2.936387 19 1 0 -4.007765 -0.268317 0.334123 20 1 0 -0.519520 2.180612 0.760382 21 1 0 -4.755510 0.413805 2.584795 22 1 0 -1.263021 2.854434 3.003882 23 1 0 -3.386069 1.977429 3.923543 24 1 0 3.493371 0.229427 -2.547282 25 1 0 3.814317 0.489724 -0.837918 26 6 0 2.974930 -2.405239 -2.437260 27 6 0 3.876238 -1.603335 -1.492686 28 1 0 1.484493 -0.424556 4.378505 29 1 0 2.702176 1.391885 0.709241 30 1 0 0.159023 -2.054630 0.653295 31 1 0 3.112001 -3.480647 -2.322017 32 1 0 3.235383 -2.153134 -3.467922 33 1 0 3.792528 -1.996864 -0.473967 34 1 0 1.027997 -2.683666 -1.470564 35 1 0 0.902246 -1.946751 -3.042902 36 1 0 2.697997 1.355366 3.160025 37 1 0 0.224982 -2.138134 3.111326 38 1 0 4.924955 -1.677540 -1.784195 39 8 0 -1.169301 1.752840 -2.144649 40 1 0 -1.788414 2.485889 -2.153011 41 8 0 -2.906539 -0.345788 -1.996723 42 1 0 -2.726247 -0.916854 -2.746620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.829036 0.000000 3 C 2.814713 1.392811 0.000000 4 C 2.798769 1.393743 2.399475 0.000000 5 C 4.110559 2.415493 1.388636 2.771940 0.000000 6 C 4.097723 2.414651 2.771830 1.386608 2.399840 7 C 4.621636 2.792767 2.405167 2.404927 1.386946 8 O 1.798836 2.572989 3.758785 2.858219 4.807209 9 Si 3.161406 3.648858 4.555011 3.858674 5.449507 10 H 1.401944 2.748896 3.312005 3.869893 4.656577 11 C 1.848551 3.129265 4.316575 3.510215 5.464203 12 C 1.899441 2.782708 3.110340 3.940577 4.389831 13 C 4.230838 3.878487 4.462469 3.794555 4.917622 14 C 5.404817 4.938566 5.576619 4.511152 5.818095 15 C 4.376137 3.669448 3.801575 3.814556 4.075302 16 C 6.443637 5.663176 6.067249 5.140129 6.004894 17 C 5.604432 4.592934 4.483230 4.536628 4.330041 18 C 6.529118 5.516376 5.596092 5.151765 5.339434 19 H 5.709624 5.469531 6.295457 4.949407 6.631853 20 H 3.827818 3.224560 3.143261 3.758260 3.625387 21 H 7.378289 6.597825 7.052898 5.937296 6.918289 22 H 6.032916 4.893262 4.465614 4.980950 4.122541 23 H 7.509992 6.371342 6.319861 5.954119 5.865303 24 H 2.446512 3.713566 4.018225 4.899653 5.342509 25 H 2.551423 2.839213 2.645588 4.106496 3.828666 26 C 2.787612 3.893854 4.812006 4.397867 5.928959 27 C 2.731563 3.375729 3.900732 4.136102 4.961959 28 H 5.704080 3.875234 3.386817 3.386254 2.145502 29 H 2.954470 2.152636 1.082274 3.386221 2.135762 30 H 2.915122 2.146183 3.381151 1.082102 3.853338 31 H 3.679631 4.527945 5.495860 4.755490 6.468750 32 H 3.318552 4.708917 5.549965 5.352519 6.758049 33 H 2.983348 3.017663 3.511682 3.537370 4.346746 34 H 2.376632 3.084783 4.403553 3.006804 5.356006 35 H 2.409449 3.928077 5.131535 4.289932 6.326120 36 H 4.956809 3.392582 2.142141 3.854245 1.082447 37 H 4.938661 3.392042 3.854203 2.140438 3.382630 38 H 3.743544 4.359658 4.681191 5.144753 5.668316 39 O 3.461348 4.284335 4.874906 4.936131 5.922680 40 H 4.387251 5.065750 5.526748 5.677692 6.473386 41 O 4.412832 5.030611 6.081468 4.954142 6.914283 42 H 4.452389 5.328821 6.480693 5.274133 7.408494 6 7 8 9 10 6 C 0.000000 7 C 1.388310 0.000000 8 O 4.149432 4.972028 0.000000 9 Si 4.899793 5.607107 1.605032 0.000000 10 H 5.072495 5.396378 2.204829 2.940893 0.000000 11 C 4.843570 5.681152 2.493433 4.047545 2.913654 12 C 5.001760 5.189437 3.691220 4.990342 2.407030 13 C 4.346903 4.878572 2.931950 1.860120 4.135281 14 C 4.834781 5.489322 3.930546 2.856979 5.450496 15 C 4.114976 4.238836 3.597198 2.830816 4.179231 16 C 5.097440 5.549704 5.140723 4.154377 6.512352 17 C 4.415797 4.310243 4.888519 4.136391 5.488426 18 C 4.903812 5.002176 5.537288 4.662940 6.529147 19 H 5.396354 6.235040 4.046947 2.979188 5.812322 20 H 4.192740 4.135008 3.454249 2.942270 3.457598 21 H 5.807042 6.326135 5.988889 5.003305 7.505188 22 H 4.704225 4.267586 5.597941 4.975715 5.866694 23 H 5.500845 5.451200 6.587838 5.745900 7.530326 24 H 6.024798 6.214020 4.090296 5.259527 2.448131 25 H 4.941702 4.832537 4.305451 5.451421 2.848943 26 C 5.582263 6.254670 3.943941 5.497430 3.767388 27 C 5.130780 5.488894 4.337943 5.849379 3.671869 28 H 2.146804 1.082468 5.994362 6.531629 6.455644 29 H 3.853971 3.379295 4.145599 4.868947 3.075960 30 H 2.140920 3.383224 2.532806 3.611103 4.060388 31 H 5.833637 6.610781 4.621876 6.200476 4.778375 32 H 6.582755 7.204479 4.451747 5.891830 3.959108 33 H 4.345373 4.702398 4.450505 5.975170 4.135505 34 H 4.272448 5.302831 2.524535 4.066132 3.607384 35 H 5.659866 6.549401 2.523508 3.854240 3.059678 36 H 3.383210 2.146039 5.747476 6.285467 5.328061 37 H 1.082389 2.146686 4.748143 5.421538 5.968550 38 H 6.036475 6.270600 5.392746 6.879564 4.512582 39 O 5.989332 6.423353 2.591354 1.649540 2.545705 40 H 6.621819 6.979286 3.475488 2.254772 3.409643 41 O 5.964105 6.872754 2.667955 1.641591 4.303910 42 H 6.393140 7.378801 2.803724 2.243354 4.411141 11 12 13 14 15 11 C 0.000000 12 C 2.630235 0.000000 13 C 5.369944 5.968082 0.000000 14 C 6.294422 7.198004 1.396531 0.000000 15 C 5.846006 5.836663 1.398364 2.396372 0.000000 16 C 7.440726 8.132584 2.424807 1.389123 2.770495 17 C 7.062075 6.950869 2.427182 2.774496 1.387466 18 C 7.778359 8.025024 2.803018 2.405044 2.402472 19 H 6.314767 7.579113 2.145483 1.083517 3.380088 20 H 5.494084 5.075671 2.153675 3.384702 1.085538 21 H 8.235309 9.102525 3.403145 2.146366 3.853526 22 H 7.615352 7.145881 3.405508 3.857425 2.145525 23 H 8.772454 8.929780 3.885999 3.387208 3.384626 24 H 2.995508 1.096775 6.445317 7.720049 6.369156 25 H 3.626039 1.088692 6.159461 7.427852 5.776914 26 C 1.525945 2.419571 6.763590 7.738404 7.074546 27 C 2.469261 1.518908 6.842143 7.928729 6.846295 28 H 6.721828 6.209747 5.602940 6.046225 4.889941 29 H 4.591749 2.822492 4.947171 6.185959 4.195879 30 H 3.126891 4.290379 3.797502 4.341687 4.194522 31 H 2.172630 3.393116 7.403915 8.252918 7.787067 32 H 2.156299 2.753499 7.333499 8.360292 7.670449 33 H 2.818467 2.153510 6.719506 7.714981 6.667601 34 H 1.091157 3.400967 5.172594 5.910552 5.745305 35 H 1.088455 3.356064 5.432133 6.308627 6.089199 36 H 6.393629 4.991090 5.658633 6.566969 4.629541 37 H 5.428583 5.929440 4.756567 4.947858 4.695228 38 H 3.429429 2.194120 7.888797 9.001494 7.828290 39 O 4.623133 4.939605 2.860144 4.020232 3.309746 40 H 5.580240 5.809351 3.017302 4.041223 3.395909 41 O 4.738411 6.259330 2.772762 3.053343 4.072054 42 H 4.432328 6.221846 3.653244 3.957682 4.912890 16 17 18 19 20 16 C 0.000000 17 C 2.403376 0.000000 18 C 1.387866 1.389077 0.000000 19 H 2.143871 3.857999 3.385003 0.000000 20 H 3.855966 2.137206 3.380828 4.283317 0.000000 21 H 1.083037 3.385404 2.145247 2.467780 4.938998 22 H 3.385858 1.082936 2.147428 4.940932 2.457666 23 H 2.146235 2.146668 1.082982 4.279464 4.273637 24 H 8.733955 7.560926 8.664806 8.050919 5.554373 25 H 8.221851 6.760866 7.929427 7.945644 4.918923 26 C 8.824576 8.244350 9.051447 7.810571 6.592884 27 C 8.866198 7.907559 8.857314 8.202255 6.222319 28 H 5.874080 4.669240 5.208134 6.822487 4.888126 29 H 6.718622 4.940123 6.181810 6.922449 3.317232 30 H 5.134442 5.007708 5.429705 4.544767 4.290590 31 H 9.314048 8.899883 9.607920 8.250165 7.398580 32 H 9.514265 8.910069 9.761316 8.394717 7.124549 33 H 8.539181 7.600458 8.488140 8.030283 6.129329 34 H 7.003115 6.861339 7.424666 5.869387 5.570739 35 H 7.564165 7.379703 8.034995 6.191094 5.789777 36 H 6.619475 4.695458 5.768763 7.455824 4.097771 37 H 5.088146 4.839376 5.035733 5.396778 4.973207 38 H 9.922406 8.865992 9.861760 9.287985 7.141604 39 O 5.168142 4.636154 5.421057 4.276244 3.007392 40 H 5.080641 4.584208 5.307269 4.324003 3.192357 41 O 4.431547 5.188427 5.333772 2.579059 4.436461 42 H 5.335659 6.079780 6.255654 3.399098 5.173298 21 22 23 24 25 21 H 0.000000 22 H 4.281330 0.000000 23 H 2.472354 2.474317 0.000000 24 H 9.716803 7.767197 9.604883 0.000000 25 H 9.228362 6.791954 8.759585 1.758604 0.000000 26 C 9.639904 8.673547 10.006493 2.687444 3.412225 27 C 9.757139 8.154925 9.741586 2.148901 2.193958 28 H 6.546593 4.493350 5.449669 7.240843 5.785763 29 H 7.751866 4.809077 6.909510 3.547145 2.108186 30 H 5.828937 5.625512 6.286470 5.155433 4.696661 31 H 10.056903 9.361586 10.536724 3.736421 4.296469 32 H 10.347895 9.337860 10.748904 2.567242 3.773166 33 H 9.393418 7.822346 9.309423 3.056878 2.513177 34 H 7.712925 7.479304 8.384878 3.965288 4.270155 35 H 8.321863 8.018938 9.073048 3.419842 4.390731 36 H 7.534733 4.238072 6.163261 5.871431 4.240171 37 H 5.620937 5.210704 5.535093 6.950364 5.948570 38 H 10.824657 9.041876 10.724280 2.503649 2.612660 39 O 6.084534 5.265896 6.464321 4.921729 5.304663 40 H 5.961878 5.196673 6.303613 5.757111 6.091366 41 O 4.998598 6.160246 6.377839 6.449251 6.871012 42 H 5.857692 7.030784 7.300912 6.327508 6.957053 26 27 28 29 30 26 C 0.000000 27 C 1.532197 0.000000 28 H 7.252528 6.448321 0.000000 29 H 4.938928 3.898492 4.271499 0.000000 30 H 4.195687 4.315853 4.276821 4.283599 0.000000 31 H 1.090217 2.190012 7.542246 5.753091 4.427877 32 H 1.092546 2.148146 8.223138 5.504557 5.143746 33 H 2.165584 1.095290 5.598719 3.751329 3.804788 34 H 2.191477 3.046323 6.286778 4.915745 2.379408 35 H 2.207495 3.371310 7.598248 5.335243 3.771723 36 H 6.748958 5.638251 2.474956 2.451059 4.935398 37 H 6.198416 5.900390 2.475573 4.936349 2.460333 38 H 2.181430 1.091005 7.168376 4.536445 5.366345 39 O 5.877916 6.094787 7.371242 4.823206 4.908133 40 H 6.833255 7.017553 7.864052 5.436427 5.681917 41 O 6.247166 6.916757 7.741504 6.465248 4.397773 42 H 5.900374 6.755473 8.290965 6.836742 4.602037 31 32 33 34 35 31 H 0.000000 32 H 1.758014 0.000000 33 H 2.465769 3.049360 0.000000 34 H 2.388143 3.023815 3.017869 0.000000 35 H 2.784876 2.380497 3.867256 1.741007 0.000000 36 H 7.321968 7.518512 5.063728 6.367498 7.252930 37 H 6.297495 7.235277 5.059808 4.683605 6.194339 38 H 2.612900 2.432237 1.760982 4.036946 4.223625 39 O 6.763904 6.033981 6.439814 4.996508 4.334183 40 H 7.722836 6.963337 7.352630 5.926399 5.261165 41 O 6.793819 6.569180 7.065573 4.606852 4.261973 42 H 6.390498 6.131044 6.987546 4.341001 3.783442 36 37 38 39 40 36 H 0.000000 37 H 4.280504 0.000000 38 H 6.213145 6.802059 0.000000 39 O 6.576742 6.686477 7.002670 0.000000 40 H 7.045162 7.290308 7.908191 0.959547 0.000000 41 O 7.803640 6.253886 7.946762 2.728391 3.048447 42 H 8.335098 6.672092 7.748922 3.148606 3.579185 41 42 41 O 0.000000 42 H 0.959671 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3926079 0.2219929 0.1660934 Leave Link 202 at Tue Mar 6 23:16:07 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2071.6653408297 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033236255 Hartrees. Nuclear repulsion after empirical dispersion term = 2071.6620172042 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3427 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.67D-09 GePol: Maximum weight of points = 0.20442 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.98% GePol: Cavity surface area = 384.857 Ang**2 GePol: Cavity volume = 490.658 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150677857 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2071.6469494185 Hartrees. Leave Link 301 at Tue Mar 6 23:16:07 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45168 LenP2D= 97953. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.50D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 876 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 23:16:10 2018, MaxMem= 3087007744 cpu: 32.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 23:16:11 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000022 0.000039 Rot= 1.000000 -0.000009 0.000012 -0.000022 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46666216363 Leave Link 401 at Tue Mar 6 23:16:20 2018, MaxMem= 3087007744 cpu: 101.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35232987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 3341 1833. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-12 for 1470 1442. E= -1479.00888172516 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00888172516 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=7.26D-04 OVMax= 8.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.69D-06 CP: 1.00D+00 E= -1479.00890113482 Delta-E= -0.000019409662 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00890113482 IErMin= 2 ErrMin= 3.54D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-01 0.109D+01 Coeff: -0.941D-01 0.109D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=7.06D-05 DE=-1.94D-05 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 1.09D+00 E= -1479.00890219575 Delta-E= -0.000001060933 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00890219575 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 4.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-01 0.458D+00 0.600D+00 Coeff: -0.578D-01 0.458D+00 0.600D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=4.58D-05 DE=-1.06D-06 OVMax= 7.67D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.73D-07 CP: 1.00D+00 1.11D+00 7.40D-01 E= -1479.00890236646 Delta-E= -0.000000170707 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00890236646 IErMin= 4 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-03-0.982D-01 0.261D+00 0.837D+00 Coeff: 0.748D-03-0.982D-01 0.261D+00 0.837D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=1.63D-05 DE=-1.71D-07 OVMax= 4.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.12D+00 9.05D-01 9.08D-01 E= -1479.00890240474 Delta-E= -0.000000038286 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00890240474 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.638D-01 0.806D-01 0.345D+00 0.635D+00 Coeff: 0.301D-02-0.638D-01 0.806D-01 0.345D+00 0.635D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.72D-08 MaxDP=3.45D-06 DE=-3.83D-08 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 1.12D+00 9.15D-01 9.56D-01 7.92D-01 E= -1479.00890240654 Delta-E= -0.000000001795 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00890240654 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.172D-01 0.225D-02 0.477D-01 0.292D+00 0.674D+00 Coeff: 0.134D-02-0.172D-01 0.225D-02 0.477D-01 0.292D+00 0.674D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.68D-06 DE=-1.80D-09 OVMax= 4.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.71D-08 CP: 1.00D+00 1.12D+00 9.22D-01 9.53D-01 8.53D-01 CP: 8.01D-01 E= -1479.00890240697 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00890240697 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 2.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-04 0.257D-02-0.910D-02-0.273D-01 0.170D-01 0.220D+00 Coeff-Com: 0.796D+00 Coeff: 0.592D-04 0.257D-02-0.910D-02-0.273D-01 0.170D-01 0.220D+00 Coeff: 0.796D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=4.60D-07 DE=-4.35D-10 OVMax= 1.59D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.35D-09 CP: 1.00D+00 1.12D+00 9.21D-01 9.58D-01 8.73D-01 CP: 8.92D-01 8.85D-01 E= -1479.00890240694 Delta-E= 0.000000000039 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00890240697 IErMin= 8 ErrMin= 5.52D-08 ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04 0.265D-02-0.461D-02-0.172D-01-0.144D-01 0.516D-01 Coeff-Com: 0.380D+00 0.602D+00 Coeff: -0.765D-04 0.265D-02-0.461D-02-0.172D-01-0.144D-01 0.516D-01 Coeff: 0.380D+00 0.602D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=1.47D-07 DE= 3.87D-11 OVMax= 4.85D-07 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00890241 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0036 KE= 1.473737149409D+03 PE=-7.622895075523D+03 EE= 2.598502074289D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.46 (included in total energy above) Leave Link 502 at Tue Mar 6 23:32:51 2018, MaxMem= 3087007744 cpu: 11830.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 23:32:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.37858306D+02 Leave Link 801 at Tue Mar 6 23:32:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 23:32:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 23:32:52 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 23:32:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 23:32:53 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45168 LenP2D= 97953. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Tue Mar 6 23:33:15 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 23:33:15 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 23:38:11 2018, MaxMem= 3087007744 cpu: 3552.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.13791586D-01-1.79892987D-01 1.82166028D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003606 -0.000074052 -0.000094663 2 6 -0.000052396 0.000042774 -0.000030950 3 6 -0.000205564 0.000077813 -0.000039795 4 6 -0.000001262 -0.000034452 -0.000016215 5 6 -0.000274542 0.000153949 -0.000102809 6 6 -0.000043760 0.000065897 -0.000020551 7 6 -0.000208102 0.000114826 -0.000065451 8 8 -0.000018060 -0.000015140 -0.000112114 9 14 0.000081650 0.000070108 -0.000017507 10 1 0.000001131 -0.000002610 -0.000007972 11 6 0.000016664 -0.000035462 -0.000019025 12 6 0.000002582 -0.000045905 0.000037870 13 6 0.000068949 -0.000044816 0.000030411 14 6 0.000065936 -0.000038002 0.000026934 15 6 0.000098130 -0.000084058 0.000051900 16 6 0.000091891 -0.000070352 0.000048338 17 6 0.000121519 -0.000127466 0.000066931 18 6 0.000120100 -0.000116986 0.000063907 19 1 0.000006608 0.000003281 0.000004302 20 1 0.000006349 -0.000004523 0.000002951 21 1 0.000008481 -0.000002866 0.000003106 22 1 0.000015128 -0.000007045 0.000009536 23 1 0.000010177 -0.000009239 0.000008581 24 1 0.000005305 0.000001087 -0.000005520 25 1 0.000004242 0.000002907 0.000013772 26 6 0.000020987 -0.000037111 0.000027555 27 6 -0.000006639 -0.000039327 0.000060664 28 1 -0.000017563 0.000017906 0.000005336 29 1 0.000003327 0.000045368 -0.000021824 30 1 0.000007741 -0.000002952 0.000004105 31 1 0.000001201 -0.000007004 0.000002365 32 1 0.000004904 -0.000001998 -0.000002199 33 1 -0.000003756 -0.000006596 0.000012005 34 1 -0.000000938 -0.000004036 -0.000001495 35 1 0.000002500 -0.000004111 -0.000003762 36 1 0.000005919 0.000063702 0.000020112 37 1 0.000001611 0.000004993 -0.000001416 38 1 0.000005312 -0.000003202 0.000006431 39 8 0.000200824 -0.000171088 0.000071542 40 1 -0.000140041 0.000182364 0.000010936 41 8 -0.000000515 0.000121188 -0.000046871 42 1 -0.000002424 0.000022235 0.000020550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274542 RMS 0.000066591 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 23:38:11 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt343 Step number 1 out of a maximum of 300 Point Number: 343 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454869 -0.350219 -1.325014 2 6 1.458469 -0.353085 0.504017 3 6 2.162345 0.608437 1.225098 4 6 0.748324 -1.329960 1.199667 5 6 2.160448 0.591051 2.613623 6 6 0.772008 -1.366162 2.585599 7 6 1.477036 -0.404230 3.296254 8 8 -0.331563 -0.560975 -1.332511 9 14 -1.615841 0.401462 -1.310766 10 1 1.216132 0.888553 -1.936483 11 6 1.530996 -1.999709 -2.155996 12 6 3.334369 -0.185315 -1.544474 13 6 -2.209549 0.901056 0.379786 14 6 -3.402461 0.414312 0.918618 15 6 -1.451526 1.786017 1.152875 16 6 -3.825515 0.798552 2.184733 17 6 -1.866460 2.170818 2.419690 18 6 -3.057462 1.676779 2.936387 19 1 -4.007765 -0.268317 0.334123 20 1 -0.519520 2.180612 0.760382 21 1 -4.755510 0.413805 2.584795 22 1 -1.263021 2.854434 3.003882 23 1 -3.386069 1.977429 3.923543 24 1 3.493371 0.229427 -2.547282 25 1 3.814317 0.489724 -0.837918 26 6 2.974930 -2.405239 -2.437260 27 6 3.876238 -1.603335 -1.492686 28 1 1.484493 -0.424556 4.378505 29 1 2.702176 1.391885 0.709241 30 1 0.159023 -2.054630 0.653295 31 1 3.112001 -3.480647 -2.322017 32 1 3.235383 -2.153134 -3.467922 33 1 3.792528 -1.996864 -0.473967 34 1 1.027997 -2.683666 -1.470564 35 1 0.902246 -1.946751 -3.042902 36 1 2.697997 1.355366 3.160025 37 1 0.224982 -2.138134 3.111326 38 1 4.924955 -1.677540 -1.784195 39 8 -1.169301 1.752840 -2.144649 40 1 -1.788414 2.485889 -2.153011 41 8 -2.906539 -0.345788 -1.996723 42 1 -2.726247 -0.916854 -2.746620 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11087 NET REACTION COORDINATE UP TO THIS POINT = 38.07043 # OF POINTS ALONG THE PATH = 343 # OF STEPS = 1 Calculating another point on the path. Point Number344 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 23:38:12 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454810 -0.350923 -1.325975 2 6 0 1.456863 -0.352541 0.502982 3 6 0 2.157666 0.611436 1.223648 4 6 0 0.748354 -1.330374 1.198906 5 6 0 2.154088 0.595739 2.612162 6 6 0 0.770598 -1.364915 2.584908 7 6 0 1.472319 -0.400416 3.295172 8 8 0 -0.331674 -0.561474 -1.334570 9 14 0 -1.615169 0.401981 -1.310889 10 1 0 1.216713 0.887494 -1.938411 11 6 0 1.531419 -2.000589 -2.156455 12 6 0 3.334590 -0.186291 -1.543457 13 6 0 -2.207712 0.900133 0.380528 14 6 0 -3.400681 0.413471 0.919339 15 6 0 -1.448952 1.783952 1.154221 16 6 0 -3.823103 0.796739 2.185960 17 6 0 -1.863200 2.167693 2.421579 18 6 0 -3.054312 1.673831 2.938196 19 1 0 -4.006542 -0.268266 0.334398 20 1 0 -0.516871 2.178451 0.761817 21 1 0 -4.753184 0.412149 2.585961 22 1 0 -1.259143 2.850419 3.006232 23 1 0 -3.382427 1.973749 3.925753 24 1 0 3.495010 0.228588 -2.546005 25 1 0 3.813673 0.488503 -0.836011 26 6 0 2.975554 -2.406182 -2.436574 27 6 0 3.876094 -1.604446 -1.491112 28 1 0 1.478481 -0.419276 4.377508 29 1 0 2.696165 1.395745 0.707396 30 1 0 0.161319 -2.057009 0.652753 31 1 0 3.112451 -3.481622 -2.321362 32 1 0 3.236881 -2.153953 -3.466989 33 1 0 3.791242 -1.997965 -0.472461 34 1 0 1.027922 -2.684420 -1.471257 35 1 0 0.903290 -1.947814 -3.043816 36 1 0 2.688988 1.362350 3.158364 37 1 0 0.224890 -2.137537 3.110960 38 1 0 4.925108 -1.678876 -1.781543 39 8 0 -1.168088 1.753647 -2.143776 40 1 0 -1.786300 2.487949 -2.149891 41 8 0 -2.906739 -0.343444 -1.997162 42 1 0 -2.726771 -0.914788 -2.746854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828958 0.000000 3 C 2.814377 1.392744 0.000000 4 C 2.798826 1.393719 2.399458 0.000000 5 C 4.110241 2.415367 1.388608 2.771875 0.000000 6 C 4.097723 2.414597 2.771814 1.386611 2.399782 7 C 4.621445 2.792644 2.405153 2.404845 1.386953 8 O 1.798869 2.572764 3.757260 2.859399 4.805709 9 Si 3.160991 3.646480 4.549948 3.858286 5.443820 10 H 1.401944 2.748774 3.310621 3.870537 4.655266 11 C 1.848503 3.129572 4.317401 3.510103 5.465193 12 C 1.899468 2.782339 3.111011 3.939302 4.390254 13 C 4.229818 3.874700 4.455414 3.792523 4.908986 14 C 5.403843 4.935166 5.570189 4.509284 5.809848 15 C 4.375031 3.665034 3.793060 3.811716 4.064399 16 C 6.442607 5.659621 6.060526 5.137812 5.995738 17 C 5.603282 4.588617 4.474855 4.533389 4.318097 18 C 6.528014 5.512454 5.588655 5.148849 5.328791 19 H 5.708768 5.466656 6.289841 4.948180 6.624808 20 H 3.826765 3.220022 3.134002 3.755489 3.614246 21 H 7.377310 6.594561 7.046662 5.935253 6.909761 22 H 6.031762 4.888957 4.457043 4.977500 4.109626 23 H 7.508901 6.367551 6.312677 5.951157 5.854693 24 H 2.446778 3.713229 4.018127 4.898860 5.342242 25 H 2.551262 2.838099 2.645689 4.104312 3.828266 26 C 2.787504 3.894207 4.813750 4.397100 5.930942 27 C 2.731521 3.375849 3.902954 4.134498 4.964169 28 H 5.703941 3.875161 3.386812 3.386251 2.145495 29 H 2.954050 2.152709 1.082422 3.386336 2.135881 30 H 2.915341 2.146178 3.381113 1.082077 3.853243 31 H 3.679653 4.528690 5.498348 4.754903 6.471707 32 H 3.318228 4.708951 5.551050 5.351787 6.759388 33 H 2.983312 3.017985 3.514873 3.535295 4.349996 34 H 2.376667 3.085332 4.404714 3.006887 5.357425 35 H 2.409401 3.928246 5.131712 4.290212 6.326471 36 H 4.956591 3.392644 2.142265 3.854387 1.082657 37 H 4.938733 3.391979 3.854144 2.140439 3.382515 38 H 3.743524 4.359695 4.683529 5.142937 5.670720 39 O 3.460868 4.281556 4.868760 4.935327 5.915788 40 H 4.386665 5.062038 5.518780 5.676135 6.464075 41 O 4.412897 5.029098 6.077303 4.954653 6.909407 42 H 4.452242 5.327322 6.477034 5.274299 7.404292 6 7 8 9 10 6 C 0.000000 7 C 1.388217 0.000000 8 O 4.150039 4.971402 0.000000 9 Si 4.898065 5.602876 1.605044 0.000000 10 H 5.072749 5.395780 2.204911 2.940929 0.000000 11 C 4.843908 5.681926 2.493524 4.048252 2.913350 12 C 5.000661 5.189050 3.691326 4.990018 2.407158 13 C 4.342817 4.871263 2.932128 1.860149 4.135737 14 C 4.830771 5.482073 3.930576 2.856938 5.450849 15 C 4.109578 4.229534 3.597695 2.830943 4.180165 16 C 5.092544 5.541212 5.140910 4.154366 6.512943 17 C 4.409409 4.299306 4.889026 4.136493 5.489470 18 C 4.897829 4.992025 5.537678 4.662988 6.530029 19 H 5.393376 6.229090 4.046737 2.979071 5.812386 20 H 4.187682 4.126175 3.454898 2.942485 3.458773 21 H 5.802596 6.318237 5.989011 5.003267 7.505702 22 H 4.697489 4.255854 5.598551 4.975855 5.867915 23 H 5.494739 5.440849 6.588280 5.745961 7.531298 24 H 6.023947 6.213395 4.090877 5.260181 2.448258 25 H 4.939449 4.831024 4.305219 5.450259 2.849330 26 C 5.582235 6.255856 3.943997 5.497971 3.766960 27 C 5.129856 5.489658 4.337927 5.849120 3.671805 28 H 2.146799 1.082517 5.993723 6.527097 6.454998 29 H 3.854102 3.379435 4.143445 4.862987 3.073661 30 H 2.140897 3.383105 2.535571 3.613645 4.061784 31 H 5.834056 6.612815 4.622014 6.201114 4.778038 32 H 6.582598 7.205234 4.451717 5.892704 3.958287 33 H 4.344254 4.703682 4.450300 5.974277 4.135588 34 H 4.273147 5.304056 2.524695 4.066635 3.607277 35 H 5.660381 6.549886 2.523608 3.855802 3.059269 36 H 3.383348 2.146240 5.745602 6.278718 5.326368 37 H 1.082346 2.146533 4.749366 5.421044 5.969144 38 H 6.035265 6.271304 5.392785 6.879441 4.512545 39 O 5.987018 6.418247 2.591175 1.649419 2.545520 40 H 6.618204 6.972085 3.475582 2.254878 3.409438 41 O 5.963353 6.869367 2.667869 1.641579 4.303663 42 H 6.392331 7.375840 2.802833 2.243109 4.410541 11 12 13 14 15 11 C 0.000000 12 C 2.630374 0.000000 13 C 5.369504 5.966503 0.000000 14 C 6.293949 7.196454 1.396542 0.000000 15 C 5.845163 5.834518 1.398375 2.396379 0.000000 16 C 7.439928 8.130651 2.424823 1.389124 2.770500 17 C 7.060906 6.948365 2.427197 2.774503 1.387463 18 C 7.777259 8.022677 2.803035 2.405050 2.402473 19 H 6.314610 7.577948 2.145478 1.083508 3.380085 20 H 5.493285 5.073465 2.153700 3.384720 1.085535 21 H 8.234564 9.100677 3.403158 2.146368 3.853527 22 H 7.613990 7.143086 3.405542 3.857463 2.145536 23 H 8.771231 8.927281 3.886029 3.387230 3.384632 24 H 2.996108 1.096795 6.444890 7.719672 6.368170 25 H 3.625994 1.088736 6.156824 7.425213 5.773598 26 C 1.525941 2.419603 6.762693 7.737503 7.072996 27 C 2.469233 1.518924 6.840223 7.926772 6.843621 28 H 6.722798 6.209449 5.595061 6.038098 4.879924 29 H 4.592750 2.824317 4.939685 6.179103 4.187165 30 H 3.126021 4.288657 3.798829 4.343061 4.194928 31 H 2.172628 3.393182 7.402980 8.251955 7.785392 32 H 2.156298 2.753401 7.333104 8.359950 7.669401 33 H 2.818270 2.153538 6.716696 7.712061 6.663979 34 H 1.091160 3.400968 5.171794 5.909687 5.744074 35 H 1.088458 3.356376 5.432795 6.309233 6.089551 36 H 6.395046 4.992215 5.648689 6.557261 4.617021 37 H 5.428760 5.928002 4.753972 4.945261 4.691338 38 H 3.429458 2.194138 7.886886 8.999524 7.825505 39 O 4.624044 4.939418 2.860318 4.020350 3.310073 40 H 5.581602 5.808859 3.016915 4.041022 3.395081 41 O 4.740121 6.259771 2.772821 3.053338 4.072121 42 H 4.433928 6.222458 3.652928 3.957195 4.912678 16 17 18 19 20 16 C 0.000000 17 C 2.403384 0.000000 18 C 1.387872 1.389079 0.000000 19 H 2.143868 3.857996 3.385003 0.000000 20 H 3.855968 2.137177 3.380810 4.283331 0.000000 21 H 1.083032 3.385404 2.145245 2.467787 4.938995 22 H 3.385903 1.082967 2.147468 4.940961 2.457623 23 H 2.146259 2.146673 1.082995 4.279484 4.273617 24 H 8.733216 7.559591 8.663648 8.050892 5.553273 25 H 8.218739 6.757104 7.925835 7.943445 4.915545 26 C 8.823166 8.242300 9.049527 7.810162 6.591327 27 C 8.863645 7.904282 8.854174 8.200843 6.219658 28 H 5.864160 4.656705 5.196050 6.815792 4.878815 29 H 6.711619 4.931748 6.174285 6.916238 3.307445 30 H 5.135195 5.007547 5.429798 4.546649 4.290800 31 H 9.312477 8.897603 9.605759 8.249774 7.396918 32 H 9.513453 8.908573 9.759992 8.394852 7.123425 33 H 8.535563 7.596109 8.483883 8.027971 6.125825 34 H 7.001868 6.859720 7.423090 5.868903 5.569607 35 H 7.564517 7.379797 8.035135 6.191903 5.790143 36 H 6.608541 4.681222 5.755952 7.447403 4.084971 37 H 5.084471 4.834291 5.030859 5.395228 4.969551 38 H 9.919726 8.862474 9.858384 9.286625 7.138823 39 O 5.168307 4.636494 5.421314 4.276249 3.007825 40 H 5.080194 4.583319 5.306531 4.324106 3.191440 41 O 4.431507 5.188454 5.333755 2.579029 4.436597 42 H 5.335160 6.079485 6.255240 3.398517 5.173255 21 22 23 24 25 21 H 0.000000 22 H 4.281367 0.000000 23 H 2.472369 2.474348 0.000000 24 H 9.716144 7.765520 9.603560 0.000000 25 H 9.225332 6.787853 8.755810 1.758744 0.000000 26 C 9.638580 8.671139 10.004344 2.687716 3.412249 27 C 9.754672 8.151233 9.738174 2.148961 2.193966 28 H 6.537167 4.479497 5.436826 7.240245 5.784286 29 H 7.745274 4.800541 6.902260 3.547538 2.110454 30 H 5.829783 5.624893 6.286308 5.154561 4.694224 31 H 10.055420 9.358890 10.534275 3.736639 4.296495 32 H 10.347184 9.335982 10.747362 2.567361 3.773236 33 H 9.389878 7.817578 9.304854 3.056939 2.513005 34 H 7.711740 7.477501 8.383163 3.965756 4.269823 35 H 8.322230 8.018868 9.073087 3.420753 4.390942 36 H 7.524390 4.221994 6.150185 5.871534 4.240702 37 H 5.617628 5.205096 5.529854 6.949352 5.945926 38 H 10.822052 9.037825 10.720542 2.503598 2.612824 39 O 6.084648 5.266287 6.464589 4.922608 5.303657 40 H 5.961513 5.195661 6.302815 5.757938 6.089644 41 O 4.998530 6.160299 6.377820 6.450646 6.870542 42 H 5.857135 7.030556 7.300494 6.329155 6.956864 26 27 28 29 30 26 C 0.000000 27 C 1.532205 0.000000 28 H 7.254015 6.449331 0.000000 29 H 4.941382 3.902155 4.271624 0.000000 30 H 4.193540 4.312833 4.276784 4.283683 0.000000 31 H 1.090223 2.190036 7.544712 5.756333 4.425388 32 H 1.092550 2.148172 8.224184 5.506198 5.142057 33 H 2.165579 1.095312 5.600296 3.756131 3.800781 34 H 2.191466 3.046117 6.288238 4.917043 2.378248 35 H 2.207514 3.371403 7.598902 5.335295 3.771878 36 H 6.751835 5.641695 2.475041 2.451206 4.935505 37 H 6.197860 5.898691 2.475491 4.936437 2.460348 38 H 2.181468 1.091018 7.169361 4.540517 5.363065 39 O 5.878747 6.094795 7.365668 4.815571 4.910091 40 H 6.834468 7.017435 7.856061 5.426739 5.683721 41 O 6.248947 6.917589 7.737721 6.460027 4.401288 42 H 5.902291 6.756504 8.287715 6.832177 4.604679 31 32 33 34 35 31 H 0.000000 32 H 1.758024 0.000000 33 H 2.465854 3.049402 0.000000 34 H 2.388194 3.023878 3.017409 0.000000 35 H 2.784762 2.380591 3.867125 1.740995 0.000000 36 H 7.326034 7.520630 5.068487 6.369370 7.253477 37 H 6.297198 7.234762 5.057594 4.684086 6.194957 38 H 2.612857 2.432394 1.761013 4.036763 4.223823 39 O 6.764805 6.035228 6.439165 4.997117 4.336069 40 H 7.724179 6.965224 7.351611 5.927377 5.263933 41 O 6.795874 6.571331 7.065770 4.608503 4.264482 42 H 6.392667 6.133455 6.987892 4.342403 3.785852 36 37 38 39 40 36 H 0.000000 37 H 4.280565 0.000000 38 H 6.217071 6.799927 0.000000 39 O 6.568320 6.685354 7.002890 0.000000 40 H 7.033687 7.288112 7.908294 0.959908 0.000000 41 O 7.797521 6.254501 7.947811 2.728038 3.048852 42 H 8.329910 6.672437 7.750285 3.148609 3.580429 41 42 41 O 0.000000 42 H 0.959615 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3928453 0.2221178 0.1662027 Leave Link 202 at Tue Mar 6 23:38:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2072.0148119960 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033239256 Hartrees. Nuclear repulsion after empirical dispersion term = 2072.0114880703 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3424 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20442 GePol: Number of points with low weight = 202 GePol: Fraction of low-weight points (<1% of avg) = 5.90% GePol: Cavity surface area = 384.605 Ang**2 GePol: Cavity volume = 490.590 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150625173 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2071.9964255530 Hartrees. Leave Link 301 at Tue Mar 6 23:38:12 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45173 LenP2D= 97968. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.49D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 876 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 23:38:15 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 23:38:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000002 -0.000011 0.000061 Rot= 1.000000 -0.000011 0.000013 -0.000023 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46663242680 Leave Link 401 at Tue Mar 6 23:38:24 2018, MaxMem= 3087007744 cpu: 102.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35171328. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 863. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1926 963. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-12 for 1524 1441. E= -1479.00890230680 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00890230680 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.721 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=6.98D-04 OVMax= 8.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.59D-06 CP: 1.00D+00 E= -1479.00892227290 Delta-E= -0.000019966096 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00892227290 IErMin= 2 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.111D+01 Coeff: -0.105D+00 0.111D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=6.43D-05 DE=-2.00D-05 OVMax= 2.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.08D+00 E= -1479.00892344804 Delta-E= -0.000001175146 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00892344804 IErMin= 3 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-01 0.286D+00 0.756D+00 Coeff: -0.419D-01 0.286D+00 0.756D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=6.69D-05 DE=-1.18D-06 OVMax= 6.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.68D-07 CP: 1.00D+00 1.11D+00 8.37D-01 E= -1479.00892351935 Delta-E= -0.000000071303 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00892351935 IErMin= 4 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 9.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.108D+00 0.434D+00 0.672D+00 Coeff: 0.178D-02-0.108D+00 0.434D+00 0.672D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=2.59D-05 DE=-7.13D-08 OVMax= 3.52D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.11D+00 1.03D+00 7.33D-01 E= -1479.00892356141 Delta-E= -0.000000042060 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00892356141 IErMin= 5 ErrMin= 7.80D-07 ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.575D-01 0.115D+00 0.241D+00 0.698D+00 Coeff: 0.307D-02-0.575D-01 0.115D+00 0.241D+00 0.698D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=6.37D-06 DE=-4.21D-08 OVMax= 9.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.70D-08 CP: 1.00D+00 1.11D+00 1.05D+00 7.72D-01 8.27D-01 E= -1479.00892356278 Delta-E= -0.000000001368 Rises=F Damp=F DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00892356278 IErMin= 6 ErrMin= 4.59D-07 ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.138D-01 0.325D-02 0.322D-01 0.307D+00 0.671D+00 Coeff: 0.117D-02-0.138D-01 0.325D-02 0.322D-01 0.307D+00 0.671D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.76D-06 DE=-1.37D-09 OVMax= 3.60D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.11D+00 1.05D+00 7.75D-01 8.82D-01 CP: 8.26D-01 E= -1479.00892356289 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 9.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00892356289 IErMin= 7 ErrMin= 9.66D-08 ErrMax= 9.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04 0.359D-02-0.147D-01-0.227D-01 0.799D-02 0.216D+00 Coeff-Com: 0.810D+00 Coeff: -0.378D-04 0.359D-02-0.147D-01-0.227D-01 0.799D-02 0.216D+00 Coeff: 0.810D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=7.04D-07 DE=-1.11D-10 OVMax= 1.34D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00892356 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0036 KE= 1.473736760959D+03 PE=-7.623593238679D+03 EE= 2.598851128604D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.45 (included in total energy above) Leave Link 502 at Tue Mar 6 23:53:08 2018, MaxMem= 3087007744 cpu: 10549.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Mar 6 23:53:08 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.37834478D+02 Leave Link 801 at Tue Mar 6 23:53:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Tue Mar 6 23:53:08 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 6 23:53:09 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Tue Mar 6 23:53:09 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Tue Mar 6 23:53:09 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45173 LenP2D= 97968. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Tue Mar 6 23:53:31 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 6 23:53:31 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Tue Mar 6 23:58:28 2018, MaxMem= 3087007744 cpu: 3553.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.14108154D-01-1.79593420D-01 1.84275941D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009227 -0.000073092 -0.000104137 2 6 -0.000060452 0.000008056 -0.000060824 3 6 -0.000151446 0.000175850 -0.000058014 4 6 0.000000327 -0.000010634 -0.000016288 5 6 -0.000208807 0.000268881 -0.000022976 6 6 -0.000067500 0.000029648 -0.000056513 7 6 -0.000171417 0.000191768 0.000010295 8 8 -0.000002596 -0.000039474 -0.000106116 9 14 0.000045752 0.000016135 -0.000007988 10 1 0.000002842 -0.000006461 -0.000002209 11 6 0.000017239 -0.000035989 -0.000017028 12 6 0.000012378 -0.000032006 0.000041006 13 6 0.000073672 -0.000031059 0.000029137 14 6 0.000071128 -0.000029338 0.000027434 15 6 0.000100750 -0.000082410 0.000048736 16 6 0.000099444 -0.000068270 0.000048594 17 6 0.000129315 -0.000117673 0.000074560 18 6 0.000122186 -0.000117106 0.000071441 19 1 0.000002635 0.000000212 -0.000000289 20 1 0.000006200 -0.000007575 0.000004626 21 1 0.000006240 -0.000005507 0.000003892 22 1 0.000003361 -0.000020436 -0.000000634 23 1 0.000011397 -0.000013383 0.000001273 24 1 0.000003307 -0.000005623 0.000009944 25 1 -0.000005535 -0.000006936 -0.000001299 26 6 0.000025684 -0.000038257 0.000029086 27 6 -0.000003913 -0.000043440 0.000062644 28 1 -0.000019739 0.000010303 -0.000027741 29 1 -0.000030389 -0.000023830 0.000011412 30 1 -0.000005013 -0.000021061 -0.000009372 31 1 0.000001184 -0.000002964 0.000002100 32 1 0.000004762 -0.000001976 0.000001628 33 1 -0.000003069 -0.000001050 0.000001047 34 1 -0.000000085 -0.000002053 -0.000002039 35 1 0.000003307 -0.000002761 -0.000002288 36 1 -0.000054371 -0.000047741 -0.000046816 37 1 -0.000015433 -0.000020565 0.000006180 38 1 -0.000003549 -0.000003599 0.000008477 39 8 -0.000012137 0.000205154 0.000065576 40 1 0.000098721 -0.000106800 0.000005594 41 8 -0.000016166 0.000126079 0.000009810 42 1 -0.000000986 -0.000013017 -0.000031920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268881 RMS 0.000064214 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Tue Mar 6 23:58:28 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt344 Step number 1 out of a maximum of 300 Point Number: 344 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454810 -0.350923 -1.325975 2 6 1.456863 -0.352541 0.502982 3 6 2.157666 0.611436 1.223648 4 6 0.748354 -1.330374 1.198906 5 6 2.154088 0.595739 2.612162 6 6 0.770598 -1.364915 2.584908 7 6 1.472319 -0.400416 3.295172 8 8 -0.331674 -0.561474 -1.334570 9 14 -1.615169 0.401981 -1.310889 10 1 1.216713 0.887494 -1.938411 11 6 1.531419 -2.000589 -2.156455 12 6 3.334590 -0.186291 -1.543457 13 6 -2.207712 0.900133 0.380528 14 6 -3.400681 0.413471 0.919339 15 6 -1.448952 1.783952 1.154221 16 6 -3.823103 0.796739 2.185960 17 6 -1.863200 2.167693 2.421579 18 6 -3.054312 1.673831 2.938196 19 1 -4.006542 -0.268266 0.334398 20 1 -0.516871 2.178451 0.761817 21 1 -4.753184 0.412149 2.585961 22 1 -1.259143 2.850419 3.006232 23 1 -3.382427 1.973749 3.925753 24 1 3.495010 0.228588 -2.546005 25 1 3.813673 0.488503 -0.836011 26 6 2.975554 -2.406182 -2.436574 27 6 3.876094 -1.604446 -1.491112 28 1 1.478481 -0.419276 4.377508 29 1 2.696165 1.395745 0.707396 30 1 0.161319 -2.057009 0.652753 31 1 3.112451 -3.481622 -2.321362 32 1 3.236881 -2.153953 -3.466989 33 1 3.791242 -1.997965 -0.472461 34 1 1.027922 -2.684420 -1.471257 35 1 0.903290 -1.947814 -3.043816 36 1 2.688988 1.362350 3.158364 37 1 0.224890 -2.137537 3.110960 38 1 4.925108 -1.678876 -1.781543 39 8 -1.168088 1.753647 -2.143776 40 1 -1.786300 2.487949 -2.149891 41 8 -2.906739 -0.343444 -1.997162 42 1 -2.726771 -0.914788 -2.746854 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11135 NET REACTION COORDINATE UP TO THIS POINT = 38.18177 # OF POINTS ALONG THE PATH = 344 # OF STEPS = 1 Calculating another point on the path. Point Number345 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Tue Mar 6 23:58:29 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454735 -0.351671 -1.326966 2 6 0 1.455270 -0.351960 0.501913 3 6 0 2.153172 0.614424 1.222210 4 6 0 0.748240 -1.330652 1.198116 5 6 0 2.147868 0.600502 2.610754 6 6 0 0.769003 -1.363537 2.584190 7 6 0 1.467447 -0.396282 3.294160 8 8 0 -0.331784 -0.562121 -1.336681 9 14 0 -1.614527 0.402367 -1.311034 10 1 0 1.217239 0.886425 -1.940225 11 6 0 1.531873 -2.001534 -2.156879 12 6 0 3.334760 -0.187261 -1.542584 13 6 0 -2.205896 0.899129 0.381218 14 6 0 -3.398931 0.412607 0.920005 15 6 0 -1.446386 1.781835 1.155464 16 6 0 -3.820686 0.794884 2.187150 17 6 0 -1.859966 2.164555 2.423345 18 6 0 -3.051149 1.670843 2.939941 19 1 0 -4.005401 -0.268213 0.334607 20 1 0 -0.514232 2.176212 0.763136 21 1 0 -4.750846 0.410430 2.587104 22 1 0 -1.255361 2.846427 3.008399 23 1 0 -3.378770 1.970025 3.927879 24 1 0 3.496416 0.227561 -2.544927 25 1 0 3.813005 0.487462 -0.834534 26 6 0 2.976214 -2.407167 -2.435842 27 6 0 3.875981 -1.605507 -1.489587 28 1 0 1.472494 -0.414036 4.376472 29 1 0 2.691030 1.398723 0.705538 30 1 0 0.163537 -2.059416 0.652120 31 1 0 3.112974 -3.482617 -2.320596 32 1 0 3.238391 -2.154865 -3.466023 33 1 0 3.790076 -1.998921 -0.470991 34 1 0 1.027883 -2.685212 -1.471894 35 1 0 0.904360 -1.948964 -3.044690 36 1 0 2.681085 1.368121 3.156547 37 1 0 0.224665 -2.137029 3.110504 38 1 0 4.925253 -1.680138 -1.779005 39 8 0 -1.166667 1.754935 -2.142229 40 1 0 -1.784346 2.489415 -2.147596 41 8 0 -2.906987 -0.341272 -1.997552 42 1 0 -2.727958 -0.911809 -2.748196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828879 0.000000 3 C 2.814152 1.392765 0.000000 4 C 2.798853 1.393710 2.399528 0.000000 5 C 4.110073 2.415385 1.388623 2.771978 0.000000 6 C 4.097711 2.414565 2.771866 1.386620 2.399880 7 C 4.621359 2.792625 2.405145 2.404934 1.386937 8 O 1.798899 2.572578 3.755954 2.860470 4.804437 9 Si 3.160569 3.644097 4.545091 3.857701 5.438317 10 H 1.401918 2.748508 3.309222 3.870991 4.653947 11 C 1.848447 3.129879 4.318275 3.510008 5.466294 12 C 1.899478 2.782010 3.111742 3.938130 4.390842 13 C 4.228784 3.870907 4.448572 3.790272 4.900538 14 C 5.402876 4.931797 5.563983 4.507252 5.801803 15 C 4.373879 3.660576 3.784722 3.808646 4.053651 16 C 6.441558 5.656057 6.053979 5.135287 5.986725 17 C 5.602095 4.584271 4.466644 4.529944 4.306289 18 C 6.526871 5.508495 5.581360 5.145705 5.318249 19 H 5.707965 5.463874 6.284497 4.946870 6.618023 20 H 3.825644 3.215405 3.124896 3.752484 3.603239 21 H 7.376312 6.591292 7.040597 5.933009 6.901373 22 H 6.030575 4.884636 4.448641 4.973885 4.096861 23 H 7.507759 6.363710 6.305607 5.947965 5.844155 24 H 2.446916 3.712864 4.018120 4.898048 5.342163 25 H 2.551092 2.837188 2.646008 4.102437 3.828245 26 C 2.787395 3.894555 4.815471 4.396408 5.932989 27 C 2.731479 3.375988 3.905126 4.133044 4.966451 28 H 5.703806 3.875094 3.386801 3.386248 2.145502 29 H 2.953536 2.152547 1.082297 3.386230 2.135890 30 H 2.915538 2.146285 3.381282 1.082167 3.853437 31 H 3.679658 4.529410 5.500768 4.754394 6.474682 32 H 3.317906 4.708981 5.552134 5.351109 6.760806 33 H 2.983277 3.018334 3.517948 3.533449 4.353274 34 H 2.376683 3.085877 4.405913 3.006989 5.358945 35 H 2.409322 3.928399 5.131952 4.290464 6.326937 36 H 4.956159 3.392401 2.142058 3.854182 1.082335 37 H 4.938797 3.391991 3.854256 2.140468 3.382682 38 H 3.743482 4.359751 4.685802 5.141287 5.673197 39 O 3.460374 4.278440 4.862257 4.934128 5.908443 40 H 4.385983 5.058500 5.511373 5.674565 6.455400 41 O 4.412983 5.027596 6.073338 4.954982 6.904707 42 H 4.452928 5.326916 6.474484 5.275676 7.401291 6 7 8 9 10 6 C 0.000000 7 C 1.388332 0.000000 8 O 4.150570 4.970858 0.000000 9 Si 4.896162 5.598591 1.605093 0.000000 10 H 5.072827 5.395065 2.205000 2.940934 0.000000 11 C 4.844249 5.682853 2.493563 4.048954 2.913116 12 C 4.999700 5.188896 3.691405 4.989661 2.407242 13 C 4.338521 4.863823 2.932358 1.860163 4.136074 14 C 4.826580 5.474719 3.930663 2.856876 5.451096 15 C 4.103970 4.220029 3.598230 2.831046 4.180903 16 C 5.087403 5.532513 5.141136 4.154335 6.513394 17 C 4.402815 4.288110 4.889570 4.136560 5.490314 18 C 4.891583 4.981585 5.538102 4.663015 6.530733 19 H 5.390296 6.223136 4.046608 2.978941 5.812402 20 H 4.182434 4.117142 3.455574 2.942678 3.459726 21 H 5.797905 6.310141 5.989161 5.003203 7.506085 22 H 4.690607 4.243878 5.599189 4.975935 5.868921 23 H 5.488366 5.430178 6.588739 5.745983 7.532074 24 H 6.023140 6.212957 4.091280 5.260683 2.448349 25 H 4.937592 4.829985 4.305004 5.449073 2.849513 26 C 5.582264 6.257233 3.944009 5.498507 3.766614 27 C 5.129085 5.490673 4.337893 5.848856 3.671744 28 H 2.146794 1.082469 5.993118 6.522571 6.454224 29 H 3.854037 3.379373 4.141615 4.857685 3.071574 30 H 2.140965 3.383279 2.538220 3.616056 4.063067 31 H 5.834521 6.615037 4.622093 6.201741 4.777764 32 H 6.582488 7.206173 4.451638 5.893575 3.957595 33 H 4.343354 4.705254 4.450117 5.973407 4.135621 34 H 4.273834 5.305439 2.524776 4.067106 3.607185 35 H 5.660860 6.550489 2.523624 3.857345 3.058949 36 H 3.383135 2.145920 5.743894 6.272499 5.324656 37 H 1.082405 2.146727 4.750519 5.420439 5.969618 38 H 6.034246 6.272297 5.392778 6.879284 4.512494 39 O 5.984206 6.412536 2.591271 1.649516 2.545216 40 H 6.614728 6.965208 3.475542 2.254870 3.409119 41 O 5.962406 6.865924 2.667807 1.641572 4.303461 42 H 6.392740 7.374094 2.802910 2.243261 4.410334 11 12 13 14 15 11 C 0.000000 12 C 2.630465 0.000000 13 C 5.369051 5.964908 0.000000 14 C 6.293499 7.194914 1.396542 0.000000 15 C 5.844274 5.832338 1.398386 2.396385 0.000000 16 C 7.439115 8.128711 2.424831 1.389126 2.770514 17 C 7.059697 6.945848 2.427190 2.774485 1.387459 18 C 7.776119 8.020313 2.803045 2.405048 2.402486 19 H 6.314531 7.576830 2.145479 1.083519 3.380098 20 H 5.492413 5.071202 2.153724 3.384730 1.085525 21 H 8.233803 9.098823 3.403165 2.146369 3.853543 22 H 7.612588 7.140302 3.405519 3.857429 2.145509 23 H 8.769948 8.924760 3.886034 3.387221 3.384643 24 H 2.996477 1.096769 6.444353 7.719184 6.367099 25 H 3.625915 1.088717 6.154241 7.422670 5.770328 26 C 1.525935 2.419597 6.761781 7.736621 7.071395 27 C 2.469201 1.518931 6.838299 7.924850 6.840904 28 H 6.723716 6.209242 5.587218 6.030032 4.869970 29 H 4.593346 2.825560 4.933017 6.173009 4.179404 30 H 3.125087 4.286997 3.800077 4.344403 4.195285 31 H 2.172623 3.393209 7.402019 8.251010 7.783651 32 H 2.156286 2.753247 7.332694 8.359617 7.668304 33 H 2.818103 2.153541 6.713913 7.709225 6.660331 34 H 1.091159 3.400948 5.170962 5.908836 5.742781 35 H 1.088460 3.356601 5.433431 6.309844 6.089841 36 H 6.395918 4.992829 5.639591 6.548414 4.605596 37 H 5.428857 5.926679 4.751304 4.942608 4.687440 38 H 3.429447 2.194139 7.884952 8.997570 7.822669 39 O 4.625299 4.939083 2.860102 4.020215 3.309645 40 H 5.582653 5.808259 3.016888 4.041063 3.394863 41 O 4.741871 6.260202 2.772845 3.053273 4.072155 42 H 4.436589 6.223747 3.653119 3.957269 4.912913 16 17 18 19 20 16 C 0.000000 17 C 2.403375 0.000000 18 C 1.387871 1.389079 0.000000 19 H 2.143878 3.857989 3.385012 0.000000 20 H 3.855972 2.137154 3.380802 4.283352 0.000000 21 H 1.083035 3.385403 2.145252 2.467790 4.939002 22 H 3.385878 1.082952 2.147449 4.940937 2.457573 23 H 2.146250 2.146679 1.082990 4.279484 4.273604 24 H 8.732376 7.558207 8.662416 8.050761 5.552100 25 H 8.215736 6.753445 7.922352 7.941373 4.912169 26 C 8.821737 8.240205 9.047559 7.809831 6.589692 27 C 8.861092 7.900980 8.851006 8.199525 6.216923 28 H 5.854262 4.644258 5.183984 6.809205 4.869565 29 H 6.705389 4.924319 6.167594 6.910749 3.298713 30 H 5.135891 5.007368 5.429840 4.548545 4.290948 31 H 9.310877 8.895261 9.603532 8.249470 7.395159 32 H 9.512621 8.907036 9.758623 8.395044 7.122232 33 H 8.531984 7.591751 8.479621 8.025820 6.122244 34 H 7.000592 6.858046 7.421456 5.868498 5.568386 35 H 7.564847 7.379833 8.035226 6.192763 5.790425 36 H 6.598588 4.668301 5.744307 7.439760 4.073264 37 H 5.080705 4.829234 5.025926 5.393657 4.965899 38 H 9.917035 8.858928 9.854974 9.285336 7.135959 39 O 5.168079 4.636046 5.420959 4.276243 3.007373 40 H 5.080172 4.583095 5.306401 4.324226 3.191183 41 O 4.431413 5.188424 5.333688 2.578917 4.436710 42 H 5.335213 6.079659 6.255354 3.398492 5.173578 21 22 23 24 25 21 H 0.000000 22 H 4.281353 0.000000 23 H 2.472369 2.474346 0.000000 24 H 9.715375 7.763844 9.602166 0.000000 25 H 9.222423 6.783891 8.752154 1.758756 0.000000 26 C 9.637235 8.668693 10.002130 2.687807 3.412226 27 C 9.752207 8.147530 9.734720 2.148942 2.193987 28 H 6.527752 4.465808 5.423998 7.239728 5.783188 29 H 7.739414 4.793017 6.895820 3.547646 2.112119 30 H 5.830563 5.624288 6.286091 5.153586 4.692051 31 H 10.053905 9.356139 10.531738 3.736680 4.296505 32 H 10.346448 9.334070 10.745759 2.567284 3.773170 33 H 9.386387 7.812809 9.300266 3.056906 2.512925 34 H 7.710523 7.475644 8.381371 3.966019 4.269543 35 H 8.322571 8.018731 9.073059 3.421371 4.391034 36 H 7.514987 4.207487 6.138329 5.871325 4.240935 37 H 5.614197 5.199590 5.524558 6.948348 5.943691 38 H 10.819440 9.033771 10.716764 2.503503 2.612970 39 O 6.084458 5.265756 6.464200 4.923350 5.302234 40 H 5.961517 5.195341 6.302647 5.758497 6.087880 41 O 4.998393 6.160262 6.377727 6.451880 6.870059 42 H 5.857117 7.030737 7.300583 6.331059 6.957317 26 27 28 29 30 26 C 0.000000 27 C 1.532200 0.000000 28 H 7.255437 6.450348 0.000000 29 H 4.943117 3.904879 4.271613 0.000000 30 H 4.191371 4.309893 4.276849 4.283666 0.000000 31 H 1.090219 2.190046 7.547058 5.758734 4.422863 32 H 1.092550 2.148165 8.225181 5.507224 5.140324 33 H 2.165566 1.095305 5.601869 3.759802 3.796948 34 H 2.191461 3.045938 6.289618 4.917906 2.377004 35 H 2.207539 3.371474 7.599501 5.335111 3.771925 36 H 6.753867 5.644183 2.474872 2.451220 4.935404 37 H 6.197254 5.897072 2.475571 4.936432 2.460369 38 H 2.181458 1.091011 7.170387 4.543578 5.359865 39 O 5.879861 6.094818 7.359556 4.808169 4.911934 40 H 6.835388 7.017168 7.848598 5.418392 5.685465 41 O 6.250767 6.918452 7.733908 6.455391 4.404645 42 H 5.905188 6.758499 8.285678 6.828782 4.608676 31 32 33 34 35 31 H 0.000000 32 H 1.758027 0.000000 33 H 2.465941 3.049408 0.000000 34 H 2.388254 3.023932 3.017037 0.000000 35 H 2.784669 2.380676 3.867012 1.740979 0.000000 36 H 7.329072 7.521998 5.072067 6.370640 7.253630 37 H 6.296808 7.234195 5.055525 4.684446 6.195464 38 H 2.612778 2.432467 1.761009 4.036581 4.223956 39 O 6.766025 6.036845 6.438460 4.998030 4.338485 40 H 7.725208 6.966740 7.350533 5.928066 5.266225 41 O 6.797966 6.573523 7.066034 4.610160 4.267030 42 H 6.395966 6.136594 6.989437 4.345140 3.789107 36 37 38 39 40 36 H 0.000000 37 H 4.280443 0.000000 38 H 6.219956 6.797910 0.000000 39 O 6.559867 6.683891 7.003081 0.000000 40 H 7.023625 7.286132 7.908207 0.959696 0.000000 41 O 7.791875 6.254936 7.948856 2.728320 3.048873 42 H 8.325972 6.674093 7.752503 3.149024 3.580425 41 42 41 O 0.000000 42 H 0.959704 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3930898 0.2222399 0.1663135 Leave Link 202 at Tue Mar 6 23:58:29 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2072.3608863643 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033241197 Hartrees. Nuclear repulsion after empirical dispersion term = 2072.3575622446 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3424 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.16D-10 GePol: Maximum weight of points = 0.20438 GePol: Number of points with low weight = 205 GePol: Fraction of low-weight points (<1% of avg) = 5.99% GePol: Cavity surface area = 384.351 Ang**2 GePol: Cavity volume = 490.523 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150564960 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2072.3425057486 Hartrees. Leave Link 301 at Tue Mar 6 23:58:30 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45183 LenP2D= 97991. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 876 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Tue Mar 6 23:58:33 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 6 23:58:33 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000003 -0.000022 0.000043 Rot= 1.000000 -0.000011 0.000013 -0.000021 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46661645781 Leave Link 401 at Tue Mar 6 23:58:42 2018, MaxMem= 3087007744 cpu: 102.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35171328. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 2492 875. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-12 for 1468 1440. E= -1479.00892515195 DIIS: error= 1.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00892515195 IErMin= 1 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=7.38D-04 OVMax= 8.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.61D-06 CP: 1.00D+00 E= -1479.00894338354 Delta-E= -0.000018231595 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00894338354 IErMin= 2 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.110D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=7.61D-05 DE=-1.82D-05 OVMax= 2.52D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.09D+00 E= -1479.00894439564 Delta-E= -0.000001012097 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00894439564 IErMin= 3 ErrMin= 9.12D-06 ErrMax= 9.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.421D+00 0.633D+00 Coeff: -0.544D-01 0.421D+00 0.633D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=6.08D-05 DE=-1.01D-06 OVMax= 1.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.74D-07 CP: 1.00D+00 1.12D+00 7.33D-01 E= -1479.00894452365 Delta-E= -0.000000128010 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00894452365 IErMin= 4 ErrMin= 5.18D-06 ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.108D+00 0.318D+00 0.789D+00 Coeff: 0.198D-02-0.108D+00 0.318D+00 0.789D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=1.93D-05 DE=-1.28D-07 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.12D+00 9.12D-01 8.66D-01 E= -1479.00894456461 Delta-E= -0.000000040958 Rises=F Damp=F DIIS: error= 9.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00894456461 IErMin= 5 ErrMin= 9.13D-07 ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.647D-01 0.102D+00 0.319D+00 0.640D+00 Coeff: 0.324D-02-0.647D-01 0.102D+00 0.319D+00 0.640D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=6.54D-06 DE=-4.10D-08 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.77D-08 CP: 1.00D+00 1.12D+00 9.30D-01 8.99D-01 8.03D-01 E= -1479.00894456609 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00894456609 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.142D-01 0.191D-02 0.326D-01 0.274D+00 0.705D+00 Coeff: 0.118D-02-0.142D-01 0.191D-02 0.326D-01 0.274D+00 0.705D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=1.92D-06 DE=-1.48D-09 OVMax= 3.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.12D+00 9.33D-01 8.99D-01 8.69D-01 CP: 8.07D-01 E= -1479.00894456633 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00894456633 IErMin= 7 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04 0.325D-02-0.119D-01-0.280D-01 0.182D-01 0.251D+00 Coeff-Com: 0.768D+00 Coeff: 0.133D-04 0.325D-02-0.119D-01-0.280D-01 0.182D-01 0.251D+00 Coeff: 0.768D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=4.23D-07 DE=-2.43D-10 OVMax= 1.84D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00894457 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0036 KE= 1.473737090390D+03 PE=-7.624285688508D+03 EE= 2.599197147803D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.45 (included in total energy above) Leave Link 502 at Wed Mar 7 00:13:24 2018, MaxMem= 3087007744 cpu: 10533.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 00:13:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.37567008D+02 Leave Link 801 at Wed Mar 7 00:13:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 00:13:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 00:13:25 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 00:13:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 00:13:26 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45183 LenP2D= 97991. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 353 Leave Link 701 at Wed Mar 7 00:13:48 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 00:13:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 00:18:45 2018, MaxMem= 3087007744 cpu: 3556.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.14254474D-01-1.80113531D-01 1.84043525D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004711 -0.000070273 -0.000096763 2 6 -0.000060122 0.000031924 -0.000036562 3 6 -0.000188586 0.000053863 -0.000032729 4 6 -0.000023134 -0.000033689 -0.000025253 5 6 -0.000263892 0.000079582 -0.000136822 6 6 -0.000067802 0.000073472 -0.000016954 7 6 -0.000205310 0.000092503 -0.000067727 8 8 -0.000010829 -0.000021752 -0.000108170 9 14 0.000067952 0.000045744 -0.000018612 10 1 0.000002056 -0.000003983 -0.000006804 11 6 0.000018212 -0.000036824 -0.000016174 12 6 0.000001193 -0.000045047 0.000030628 13 6 0.000070677 -0.000039607 0.000029540 14 6 0.000066513 -0.000034448 0.000027605 15 6 0.000099030 -0.000085383 0.000048991 16 6 0.000096236 -0.000070198 0.000047721 17 6 0.000116146 -0.000118582 0.000066858 18 6 0.000120395 -0.000120507 0.000067087 19 1 0.000006750 0.000003300 0.000004146 20 1 0.000005265 -0.000006624 0.000004410 21 1 0.000007715 -0.000004908 0.000003966 22 1 0.000012345 -0.000014703 0.000006164 23 1 0.000012056 -0.000012872 0.000005342 24 1 0.000007039 0.000000637 -0.000003821 25 1 0.000003505 0.000002230 0.000015263 26 6 0.000024690 -0.000037386 0.000028846 27 6 -0.000004152 -0.000038897 0.000059817 28 1 -0.000021513 0.000022100 0.000005343 29 1 0.000005275 0.000063893 -0.000027693 30 1 0.000019935 0.000017125 0.000016852 31 1 0.000001595 -0.000005139 0.000002541 32 1 0.000004977 -0.000002908 0.000001978 33 1 -0.000004408 -0.000003874 0.000006216 34 1 -0.000000122 -0.000002758 -0.000002232 35 1 0.000003724 -0.000003991 -0.000002644 36 1 0.000019318 0.000140390 0.000058355 37 1 0.000002578 0.000017950 -0.000005195 38 1 0.000000483 -0.000003485 0.000008507 39 8 0.000109714 -0.000020520 0.000068551 40 1 -0.000040204 0.000060051 0.000009373 41 8 -0.000002477 0.000089729 -0.000065653 42 1 -0.000008113 0.000043865 0.000045711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263892 RMS 0.000059174 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 00:18:45 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt345 Step number 1 out of a maximum of 300 Point Number: 345 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454735 -0.351671 -1.326966 2 6 1.455270 -0.351960 0.501913 3 6 2.153172 0.614424 1.222210 4 6 0.748240 -1.330652 1.198116 5 6 2.147868 0.600502 2.610754 6 6 0.769003 -1.363537 2.584190 7 6 1.467447 -0.396282 3.294160 8 8 -0.331784 -0.562121 -1.336681 9 14 -1.614527 0.402367 -1.311034 10 1 1.217239 0.886425 -1.940225 11 6 1.531873 -2.001534 -2.156879 12 6 3.334760 -0.187261 -1.542584 13 6 -2.205896 0.899129 0.381218 14 6 -3.398931 0.412607 0.920005 15 6 -1.446386 1.781835 1.155464 16 6 -3.820686 0.794884 2.187150 17 6 -1.859966 2.164555 2.423345 18 6 -3.051149 1.670843 2.939941 19 1 -4.005401 -0.268213 0.334607 20 1 -0.514232 2.176212 0.763136 21 1 -4.750846 0.410430 2.587104 22 1 -1.255361 2.846427 3.008399 23 1 -3.378770 1.970025 3.927879 24 1 3.496416 0.227561 -2.544927 25 1 3.813005 0.487462 -0.834534 26 6 2.976214 -2.407167 -2.435842 27 6 3.875981 -1.605507 -1.489587 28 1 1.472494 -0.414036 4.376472 29 1 2.691030 1.398723 0.705538 30 1 0.163537 -2.059416 0.652120 31 1 3.112974 -3.482617 -2.320596 32 1 3.238391 -2.154865 -3.466023 33 1 3.790076 -1.998921 -0.470991 34 1 1.027883 -2.685212 -1.471894 35 1 0.904360 -1.948964 -3.044690 36 1 2.681085 1.368121 3.156547 37 1 0.224665 -2.137029 3.110504 38 1 4.925253 -1.680138 -1.779005 39 8 -1.166667 1.754935 -2.142229 40 1 -1.784346 2.489415 -2.147596 41 8 -2.906987 -0.341272 -1.997552 42 1 -2.727958 -0.911809 -2.748196 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11135 NET REACTION COORDINATE UP TO THIS POINT = 38.29312 # OF POINTS ALONG THE PATH = 345 # OF STEPS = 1 Calculating another point on the path. Point Number346 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 00:18:45 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454698 -0.352398 -1.327957 2 6 0 1.453779 -0.351504 0.500842 3 6 0 2.148745 0.617267 1.220702 4 6 0 0.748028 -1.330789 1.197384 5 6 0 2.141681 0.605123 2.609225 6 6 0 0.767319 -1.362013 2.583511 7 6 0 1.462773 -0.392498 3.293028 8 8 0 -0.331891 -0.562661 -1.338747 9 14 0 -1.613860 0.402838 -1.311162 10 1 0 1.217807 0.885350 -1.942123 11 6 0 1.532325 -2.002463 -2.157314 12 6 0 3.334979 -0.188219 -1.541630 13 6 0 -2.204063 0.898174 0.381941 14 6 0 -3.397138 0.411723 0.920717 15 6 0 -1.443854 1.779768 1.156767 16 6 0 -3.818238 0.792953 2.188392 17 6 0 -1.856791 2.161431 2.425169 18 6 0 -3.047991 1.667779 2.941758 19 1 0 -4.004158 -0.268208 0.334878 20 1 0 -0.511658 2.174093 0.764525 21 1 0 -4.748435 0.408564 2.588315 22 1 0 -1.251581 2.842386 3.010672 23 1 0 -3.375075 1.966130 3.930125 24 1 0 3.498102 0.226757 -2.543697 25 1 0 3.812318 0.486243 -0.832639 26 6 0 2.976872 -2.408158 -2.435096 27 6 0 3.875848 -1.606588 -1.488019 28 1 0 1.466214 -0.408519 4.375434 29 1 0 2.684986 1.402754 0.703650 30 1 0 0.165177 -2.060997 0.651703 31 1 0 3.113477 -3.483623 -2.319793 32 1 0 3.239923 -2.155811 -3.465039 33 1 0 3.788800 -1.999920 -0.469480 34 1 0 1.027830 -2.685978 -1.472536 35 1 0 0.905451 -1.950110 -3.045591 36 1 0 2.671320 1.376154 3.154963 37 1 0 0.223848 -2.135701 3.110208 38 1 0 4.925406 -1.681451 -1.776341 39 8 0 -1.165360 1.755922 -2.141081 40 1 0 -1.782396 2.491091 -2.145035 41 8 0 -2.907210 -0.338963 -1.997981 42 1 0 -2.728524 -0.909652 -2.748456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828799 0.000000 3 C 2.813825 1.392729 0.000000 4 C 2.798924 1.393648 2.399474 0.000000 5 C 4.109768 2.415290 1.388594 2.771880 0.000000 6 C 4.097730 2.414511 2.771847 1.386613 2.399824 7 C 4.621166 2.792502 2.405144 2.404782 1.386993 8 O 1.798952 2.572410 3.754539 2.861504 4.802995 9 Si 3.160176 3.641813 4.540210 3.857043 5.432719 10 H 1.401905 2.748375 3.307866 3.871494 4.652616 11 C 1.848397 3.130116 4.319022 3.510023 5.467240 12 C 1.899491 2.781594 3.112304 3.937001 4.391235 13 C 4.227790 3.867252 4.441774 3.787883 4.892051 14 C 5.401919 4.928509 5.557792 4.505029 5.793701 15 C 4.372824 3.656342 3.776541 3.805464 4.042955 16 C 6.440528 5.652590 6.047493 5.132559 5.977710 17 C 5.601004 4.580148 4.458643 4.526383 4.294619 18 C 6.525779 5.504681 5.574197 5.142374 5.307779 19 H 5.707120 5.461095 6.279089 4.945328 6.611104 20 H 3.824682 3.211093 3.116015 3.749450 3.592325 21 H 7.375304 6.588073 7.034558 5.930527 6.892951 22 H 6.029452 4.880487 4.440423 4.970094 4.084205 23 H 7.506645 6.359973 6.298650 5.944538 5.833671 24 H 2.447231 3.712527 4.017955 4.897401 5.341876 25 H 2.550888 2.835965 2.645913 4.100301 3.827740 26 C 2.787278 3.894787 4.817037 4.395836 5.934861 27 C 2.731406 3.375977 3.907120 4.131671 4.968542 28 H 5.703678 3.875032 3.386801 3.386204 2.145512 29 H 2.953234 2.152771 1.082537 3.386419 2.136026 30 H 2.915687 2.146071 3.381036 1.081983 3.853136 31 H 3.679655 4.529983 5.503010 4.754007 6.477457 32 H 3.317596 4.708932 5.553089 5.350550 6.762069 33 H 2.983177 3.018464 3.520819 3.531638 4.356338 34 H 2.376702 3.086328 4.406973 3.007208 5.360297 35 H 2.409279 3.928535 5.132101 4.290825 6.327277 36 H 4.956272 3.392871 2.142513 3.854700 1.082976 37 H 4.938873 3.391885 3.854127 2.140455 3.382482 38 H 3.743427 4.359646 4.687880 5.139698 5.675450 39 O 3.459897 4.275615 4.856069 4.932968 5.901378 40 H 4.385410 5.055080 5.503931 5.672880 6.446568 41 O 4.413089 5.026181 6.069347 4.955284 6.899924 42 H 4.452831 5.325516 6.470970 5.275739 7.397174 6 7 8 9 10 6 C 0.000000 7 C 1.388175 0.000000 8 O 4.151064 4.970223 0.000000 9 Si 4.894200 5.594354 1.605115 0.000000 10 H 5.072961 5.394415 2.205077 2.940963 0.000000 11 C 4.844670 5.683577 2.493668 4.049682 2.912849 12 C 4.998745 5.188526 3.691518 4.989335 2.407356 13 C 4.334105 4.856537 2.932547 1.860187 4.136499 14 C 4.822211 5.467482 3.930691 2.856824 5.451411 15 C 4.098252 4.210799 3.598753 2.831168 4.181810 16 C 5.082060 5.524001 5.141305 4.154318 6.513942 17 C 4.396099 4.277294 4.890098 4.136645 5.491336 18 C 4.885138 4.971431 5.538482 4.663061 6.531579 19 H 5.386998 6.217189 4.046389 2.978805 5.812430 20 H 4.177145 4.108418 3.456283 2.942901 3.460903 21 H 5.792971 6.302177 5.989236 5.003151 7.506546 22 H 4.683524 4.232247 5.599788 4.976031 5.870097 23 H 5.481728 5.419760 6.589140 5.746030 7.532991 24 H 6.022426 6.212359 4.091935 5.261397 2.448547 25 H 4.935397 4.828424 4.304743 5.447875 2.849865 26 C 5.582379 6.258337 3.944078 5.499067 3.766235 27 C 5.128364 5.491389 4.337872 5.848587 3.671669 28 H 2.146763 1.082530 5.992395 6.517862 6.453474 29 H 3.854251 3.379587 4.139540 4.851739 3.069273 30 H 2.140802 3.382934 2.540468 3.617776 4.064102 31 H 5.835073 6.616921 4.622233 6.202390 4.777461 32 H 6.582464 7.206872 4.451640 5.894496 3.956878 33 H 4.342468 4.706450 4.449880 5.972471 4.135634 34 H 4.274607 5.306584 2.524919 4.067598 3.607074 35 H 5.661425 6.550943 2.523757 3.858956 3.058601 36 H 3.383687 2.146574 5.742100 6.265492 5.322958 37 H 1.082296 2.146419 4.751473 5.419397 5.969988 38 H 6.033244 6.272936 5.392806 6.879146 4.512455 39 O 5.981515 6.407209 2.591184 1.649470 2.544987 40 H 6.611096 6.958357 3.475553 2.254894 3.408928 41 O 5.961448 6.862536 2.667751 1.641568 4.303234 42 H 6.391824 7.371157 2.802059 2.242972 4.409732 11 12 13 14 15 11 C 0.000000 12 C 2.630609 0.000000 13 C 5.368622 5.963334 0.000000 14 C 6.293025 7.193363 1.396546 0.000000 15 C 5.843461 5.830228 1.398385 2.396369 0.000000 16 C 7.438282 8.126763 2.424851 1.389123 2.770515 17 C 7.058560 6.943401 2.427179 2.774441 1.387453 18 C 7.774992 8.017968 2.803065 2.405034 2.402497 19 H 6.314373 7.575659 2.145462 1.083507 3.380068 20 H 5.491687 5.069071 2.153735 3.384721 1.085512 21 H 8.232982 9.096932 3.403180 2.146369 3.853542 22 H 7.611226 7.137545 3.405497 3.857389 2.145481 23 H 8.768650 8.922228 3.886054 3.387212 3.384651 24 H 2.997163 1.096792 6.443977 7.718853 6.366176 25 H 3.625850 1.088770 6.151563 7.419977 5.767000 26 C 1.525932 2.419638 6.760888 7.735709 7.069867 27 C 2.469164 1.518942 6.836366 7.922872 6.838240 28 H 6.724717 6.209062 5.579101 6.021632 4.859723 29 H 4.594479 2.827538 4.925535 6.166156 4.170704 30 H 3.124595 4.285516 3.800364 4.344744 4.194705 31 H 2.172621 3.393271 7.401064 8.250014 7.781968 32 H 2.156282 2.753172 7.332330 8.359286 7.667310 33 H 2.817884 2.153537 6.711056 7.706255 6.656680 34 H 1.091159 3.400957 5.170141 5.907939 5.741545 35 H 1.088461 3.356898 5.434131 6.310477 6.090241 36 H 6.397863 4.994567 5.629163 6.538208 4.592423 37 H 5.429241 5.925489 4.747903 4.939106 4.682740 38 H 3.429459 2.194149 7.883018 8.995567 7.819887 39 O 4.626361 4.938833 2.860118 4.020237 3.309672 40 H 5.583865 5.807781 3.016752 4.041039 3.394479 41 O 4.743636 6.260663 2.772896 3.053253 4.072207 42 H 4.438301 6.224384 3.652763 3.956754 4.912649 16 17 18 19 20 16 C 0.000000 17 C 2.403345 0.000000 18 C 1.387861 1.389070 0.000000 19 H 2.143862 3.857933 3.384985 0.000000 20 H 3.855959 2.137120 3.380782 4.283338 0.000000 21 H 1.083033 3.385375 2.145240 2.467782 4.938986 22 H 3.385859 1.082955 2.147450 4.940885 2.457495 23 H 2.146246 2.146677 1.082990 4.279464 4.273574 24 H 8.731671 7.556948 8.661299 8.050782 5.551092 25 H 8.212557 6.749694 7.918709 7.939118 4.908823 26 C 8.820276 8.238180 9.045595 7.809412 6.588204 27 C 8.858485 7.897731 8.847822 8.198092 6.214315 28 H 5.843981 4.631473 5.171507 6.802260 4.860096 29 H 6.698375 4.915990 6.160064 6.904546 3.288952 30 H 5.135566 5.006240 5.428865 4.549487 4.290318 31 H 9.309217 8.892967 9.601279 8.249055 7.393536 32 H 9.511789 8.905595 9.757292 8.395185 7.121211 33 H 8.528274 7.587393 8.475275 8.023467 6.118750 34 H 6.999267 6.856422 7.419805 5.867986 5.567293 35 H 7.565198 7.379971 8.035371 6.193596 5.790875 36 H 6.587014 4.653284 5.730709 7.430936 4.059834 37 H 5.075945 4.823244 5.019936 5.391291 4.961605 38 H 9.914288 8.855429 9.851541 9.283944 7.133224 39 O 5.168115 4.636070 5.421007 4.276242 3.007446 40 H 5.080051 4.582682 5.306132 4.324341 3.190736 41 O 4.431358 5.188411 5.333653 2.578863 4.436841 42 H 5.334680 6.079298 6.254898 3.397888 5.173491 21 22 23 24 25 21 H 0.000000 22 H 4.281339 0.000000 23 H 2.472364 2.474357 0.000000 24 H 9.714729 7.762217 9.600852 0.000000 25 H 9.219298 6.779788 8.748292 1.758915 0.000000 26 C 9.635816 8.666280 9.999883 2.688168 3.412242 27 C 9.749646 8.143839 9.731212 2.149024 2.193970 28 H 6.517920 4.451670 5.410669 7.239234 5.781767 29 H 7.732795 4.784501 6.888532 3.548153 2.114487 30 H 5.830333 5.622731 6.284839 5.152940 4.689706 31 H 10.052279 9.353394 10.529131 3.736976 4.296492 32 H 10.345674 9.332225 10.744164 2.567520 3.773276 33 H 9.382712 7.807998 9.295547 3.056955 2.512657 34 H 7.709212 7.473799 8.379525 3.966566 4.269172 35 H 8.322901 8.018674 9.073063 3.422350 4.391224 36 H 7.504005 4.190443 6.124365 5.871917 4.242027 37 H 5.609746 5.193086 5.518109 6.947560 5.941191 38 H 10.816727 9.029716 10.712917 2.503456 2.613128 39 O 6.084487 5.265776 6.464253 4.924258 5.301073 40 H 5.961452 5.194852 6.302363 5.759322 6.086264 41 O 4.998302 6.160251 6.377680 6.453360 6.869573 42 H 5.856522 7.030413 7.300109 6.332789 6.957118 26 27 28 29 30 26 C 0.000000 27 C 1.532197 0.000000 28 H 7.256994 6.451494 0.000000 29 H 4.945702 3.908671 4.271780 0.000000 30 H 4.189806 4.307433 4.276628 4.283656 0.000000 31 H 1.090221 2.190050 7.549557 5.762074 4.421100 32 H 1.092546 2.148175 8.226305 5.509021 5.139126 33 H 2.165533 1.095312 5.603584 3.764682 3.793603 34 H 2.191454 3.045739 6.291085 4.919317 2.376376 35 H 2.207554 3.371542 7.600169 5.335283 3.772306 36 H 6.757451 5.648444 2.475255 2.451495 4.935694 37 H 6.197078 5.895825 2.475364 4.936535 2.460339 38 H 2.181478 1.091012 7.171520 4.547764 5.357167 39 O 5.880823 6.094812 7.353567 4.800248 4.913130 40 H 6.836475 7.017005 7.840772 5.408972 5.686501 41 O 6.252603 6.919307 7.729948 6.450197 4.407470 42 H 5.907221 6.759597 8.282317 6.824247 4.610877 31 32 33 34 35 31 H 0.000000 32 H 1.758028 0.000000 33 H 2.465987 3.049417 0.000000 34 H 2.388306 3.023987 3.016580 0.000000 35 H 2.784569 2.380758 3.866850 1.740971 0.000000 36 H 7.333887 7.524794 5.077719 6.373047 7.254599 37 H 6.296965 7.234016 5.053859 4.685162 6.196200 38 H 2.612710 2.432606 1.761017 4.036393 4.224123 39 O 6.767069 6.038297 6.437724 4.998750 4.340630 40 H 7.726404 6.968485 7.349482 5.928884 5.268756 41 O 6.800083 6.575746 7.066232 4.611844 4.269621 42 H 6.398286 6.139118 6.989845 4.346665 3.791651 36 37 38 39 40 36 H 0.000000 37 H 4.280800 0.000000 38 H 6.224758 6.796275 0.000000 39 O 6.550757 6.682115 7.003285 0.000000 40 H 7.012036 7.283529 7.908264 0.959803 0.000000 41 O 7.785529 6.255029 7.949923 2.728198 3.048940 42 H 8.320672 6.674102 7.753924 3.149234 3.581107 41 42 41 O 0.000000 42 H 0.959597 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3933390 0.2223630 0.1664240 Leave Link 202 at Wed Mar 7 00:18:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2072.7180208031 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033244390 Hartrees. Nuclear repulsion after empirical dispersion term = 2072.7146963641 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3414 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.25D-10 GePol: Maximum weight of points = 0.20437 GePol: Number of points with low weight = 197 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 384.103 Ang**2 GePol: Cavity volume = 490.452 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150506417 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2072.6996457224 Hartrees. Leave Link 301 at Wed Mar 7 00:18:46 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45185 LenP2D= 98007. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.48D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 00:18:49 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 00:18:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000016 0.000000 0.000059 Rot= 1.000000 -0.000006 0.000014 -0.000026 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46658671216 Leave Link 401 at Wed Mar 7 00:18:57 2018, MaxMem= 3087007744 cpu: 99.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 34966188. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 6.54D-15 for 2307 2170. Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-12 for 1462 1437. E= -1479.00894479052 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00894479052 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=6.89D-04 OVMax= 7.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 E= -1479.00896371579 Delta-E= -0.000018925271 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00896371579 IErMin= 2 ErrMin= 3.46D-05 ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 1.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=7.34D-05 DE=-1.89D-05 OVMax= 2.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.08D+00 E= -1479.00896483170 Delta-E= -0.000001115912 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00896483170 IErMin= 3 ErrMin= 6.36D-06 ErrMax= 6.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 4.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.307D+00 0.737D+00 Coeff: -0.444D-01 0.307D+00 0.737D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=6.58D-05 DE=-1.12D-06 OVMax= 8.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.63D-07 CP: 1.00D+00 1.10D+00 8.78D-01 E= -1479.00896491079 Delta-E= -0.000000079085 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00896491079 IErMin= 4 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.103D+00 0.409D+00 0.693D+00 Coeff: 0.124D-02-0.103D+00 0.409D+00 0.693D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=2.40D-05 DE=-7.91D-08 OVMax= 3.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.10D+00 1.06D+00 7.85D-01 E= -1479.00896495107 Delta-E= -0.000000040277 Rises=F Damp=F DIIS: error= 8.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00896495107 IErMin= 5 ErrMin= 8.01D-07 ErrMax= 8.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 4.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-02-0.561D-01 0.101D+00 0.239D+00 0.713D+00 Coeff: 0.305D-02-0.561D-01 0.101D+00 0.239D+00 0.713D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=4.37D-06 DE=-4.03D-08 OVMax= 9.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 1.10D+00 1.07D+00 8.27D-01 8.37D-01 E= -1479.00896495239 Delta-E= -0.000000001320 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00896495239 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.143D-01 0.350D-02 0.347D-01 0.306D+00 0.669D+00 Coeff: 0.120D-02-0.143D-01 0.350D-02 0.347D-01 0.306D+00 0.669D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.70D-06 DE=-1.32D-09 OVMax= 4.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.10D+00 1.08D+00 8.29D-01 8.87D-01 CP: 8.82D-01 E= -1479.00896495258 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00896495258 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-05 0.317D-02-0.136D-01-0.223D-01 0.118D-01 0.242D+00 Coeff-Com: 0.778D+00 Coeff: -0.509D-05 0.317D-02-0.136D-01-0.223D-01 0.118D-01 0.242D+00 Coeff: 0.778D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=4.68D-07 DE=-1.96D-10 OVMax= 1.75D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00896495 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0036 KE= 1.473737034211D+03 PE=-7.624998942323D+03 EE= 2.599553297437D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.44 (included in total energy above) Leave Link 502 at Wed Mar 7 00:33:43 2018, MaxMem= 3087007744 cpu: 10563.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 00:33:43 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.37787667D+02 Leave Link 801 at Wed Mar 7 00:33:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 00:33:43 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 00:33:44 2018, MaxMem= 3087007744 cpu: 4.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 00:33:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 00:33:44 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45185 LenP2D= 98007. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Wed Mar 7 00:34:06 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 00:34:07 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 00:39:05 2018, MaxMem= 3087007744 cpu: 3565.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.13581675D-01-1.79759316D-01 1.85394785D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005085 -0.000076119 -0.000103411 2 6 -0.000046117 0.000033330 -0.000055783 3 6 -0.000119212 0.000211954 -0.000066288 4 6 0.000014666 0.000033821 0.000005869 5 6 -0.000134395 0.000408190 0.000077236 6 6 -0.000070130 0.000044925 -0.000070229 7 6 -0.000132079 0.000246383 0.000041295 8 8 -0.000004928 -0.000035318 -0.000104977 9 14 0.000052951 0.000030038 -0.000008662 10 1 0.000001741 -0.000003529 -0.000004272 11 6 0.000018098 -0.000035596 -0.000016506 12 6 0.000017144 -0.000026769 0.000039914 13 6 0.000068039 -0.000036996 0.000025643 14 6 0.000069675 -0.000034110 0.000027025 15 6 0.000096791 -0.000079517 0.000048963 16 6 0.000093230 -0.000076737 0.000046031 17 6 0.000113139 -0.000110720 0.000069995 18 6 0.000120236 -0.000117522 0.000071685 19 1 0.000001479 -0.000001545 -0.000001281 20 1 0.000008017 -0.000004309 0.000003750 21 1 0.000006170 -0.000006192 0.000003491 22 1 0.000009337 -0.000012548 0.000005532 23 1 0.000011300 -0.000011683 0.000005235 24 1 0.000001762 -0.000007899 0.000013950 25 1 -0.000007841 -0.000009274 -0.000006855 26 6 0.000025640 -0.000038918 0.000030354 27 6 -0.000003028 -0.000039968 0.000060517 28 1 -0.000020015 0.000007227 -0.000035088 29 1 -0.000047920 -0.000064126 0.000025943 30 1 -0.000044486 -0.000084094 -0.000050811 31 1 0.000001138 -0.000003611 0.000002093 32 1 0.000005172 -0.000001947 0.000000858 33 1 -0.000003626 -0.000002234 0.000003790 34 1 -0.000000345 -0.000002605 -0.000001571 35 1 0.000003327 -0.000003368 -0.000002389 36 1 -0.000132174 -0.000225451 -0.000151927 37 1 -0.000031726 -0.000049360 0.000015778 38 1 -0.000000892 -0.000003783 0.000007998 39 8 0.000046296 0.000100763 0.000064750 40 1 0.000031920 -0.000025625 0.000006623 41 8 -0.000014220 0.000140492 0.000025392 42 1 0.000000952 -0.000025649 -0.000049658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408190 RMS 0.000072891 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 00:39:05 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt346 Step number 1 out of a maximum of 300 Point Number: 346 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454698 -0.352398 -1.327957 2 6 1.453779 -0.351504 0.500842 3 6 2.148745 0.617267 1.220702 4 6 0.748028 -1.330789 1.197384 5 6 2.141681 0.605123 2.609225 6 6 0.767319 -1.362013 2.583511 7 6 1.462773 -0.392498 3.293028 8 8 -0.331891 -0.562661 -1.338747 9 14 -1.613860 0.402838 -1.311162 10 1 1.217807 0.885350 -1.942123 11 6 1.532325 -2.002463 -2.157314 12 6 3.334979 -0.188219 -1.541630 13 6 -2.204063 0.898174 0.381941 14 6 -3.397138 0.411723 0.920717 15 6 -1.443854 1.779768 1.156767 16 6 -3.818238 0.792953 2.188392 17 6 -1.856791 2.161431 2.425169 18 6 -3.047991 1.667779 2.941758 19 1 -4.004158 -0.268208 0.334878 20 1 -0.511658 2.174093 0.764525 21 1 -4.748435 0.408564 2.588315 22 1 -1.251581 2.842386 3.010672 23 1 -3.375075 1.966130 3.930125 24 1 3.498102 0.226757 -2.543697 25 1 3.812318 0.486243 -0.832639 26 6 2.976872 -2.408158 -2.435096 27 6 3.875848 -1.606588 -1.488019 28 1 1.466214 -0.408519 4.375434 29 1 2.684986 1.402754 0.703650 30 1 0.165177 -2.060997 0.651703 31 1 3.113477 -3.483623 -2.319793 32 1 3.239923 -2.155811 -3.465039 33 1 3.788800 -1.999920 -0.469480 34 1 1.027830 -2.685978 -1.472536 35 1 0.905451 -1.950110 -3.045591 36 1 2.671320 1.376154 3.154963 37 1 0.223848 -2.135701 3.110208 38 1 4.925406 -1.681451 -1.776341 39 8 -1.165360 1.755922 -2.141081 40 1 -1.782396 2.491091 -2.145035 41 8 -2.907210 -0.338963 -1.997981 42 1 -2.728524 -0.909652 -2.748456 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11126 NET REACTION COORDINATE UP TO THIS POINT = 38.40439 # OF POINTS ALONG THE PATH = 346 # OF STEPS = 1 Calculating another point on the path. Point Number347 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 4 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 00:39:05 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454635 -0.353131 -1.328991 2 6 0 1.452055 -0.350669 0.499773 3 6 0 2.144404 0.620251 1.219262 4 6 0 0.747740 -1.330934 1.196549 5 6 0 2.135793 0.609710 2.607796 6 6 0 0.765412 -1.360328 2.582777 7 6 0 1.457822 -0.388119 3.292046 8 8 0 -0.331980 -0.563296 -1.340900 9 14 0 -1.613195 0.403240 -1.311305 10 1 0 1.218374 0.884193 -1.944238 11 6 0 1.532822 -2.003436 -2.157718 12 6 0 3.335196 -0.189227 -1.540768 13 6 0 -2.202252 0.897180 0.382640 14 6 0 -3.395345 0.410750 0.921404 15 6 0 -1.441390 1.777742 1.158031 16 6 0 -3.815777 0.790891 2.189635 17 6 0 -1.853722 2.158374 2.426950 18 6 0 -3.044865 1.664650 2.943575 19 1 0 -4.002911 -0.268319 0.335106 20 1 0 -0.509149 2.172047 0.765888 21 1 0 -4.745957 0.406460 2.589556 22 1 0 -1.247948 2.838453 3.012902 23 1 0 -3.371376 1.962106 3.932408 24 1 0 3.499556 0.225571 -2.542668 25 1 0 3.811743 0.485216 -0.831288 26 6 0 2.977581 -2.409189 -2.434306 27 6 0 3.875741 -1.607699 -1.486384 28 1 0 1.460255 -0.403234 4.374374 29 1 0 2.680435 1.405187 0.701739 30 1 0 0.167657 -2.064023 0.650877 31 1 0 3.114025 -3.484674 -2.318965 32 1 0 3.241537 -2.156767 -3.464008 33 1 0 3.787493 -2.000900 -0.467882 34 1 0 1.027822 -2.686806 -1.473165 35 1 0 0.906585 -1.951315 -3.046462 36 1 0 2.665168 1.379857 3.152743 37 1 0 0.223364 -2.135141 3.109674 38 1 0 4.925604 -1.682824 -1.773556 39 8 0 -1.163975 1.757096 -2.139686 40 1 0 -1.780227 2.492882 -2.142165 41 8 0 -2.907462 -0.336762 -1.998326 42 1 0 -2.729874 -0.906253 -2.750125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828767 0.000000 3 C 2.813689 1.392730 0.000000 4 C 2.798956 1.393728 2.399648 0.000000 5 C 4.109663 2.415282 1.388601 2.772076 0.000000 6 C 4.097732 2.414498 2.771910 1.386652 2.399921 7 C 4.621171 2.792531 2.405128 2.405041 1.386906 8 O 1.798974 2.572172 3.753357 2.862467 4.801880 9 Si 3.159745 3.639250 4.535461 3.856256 5.427421 10 H 1.401898 2.748214 3.306800 3.872058 4.651668 11 C 1.848353 3.130562 4.319926 3.509946 5.468293 12 C 1.899532 2.781382 3.113038 3.935902 4.391748 13 C 4.226793 3.863264 4.435093 3.785419 4.883912 14 C 5.400935 4.924918 5.551705 4.502702 5.785931 15 C 4.371825 3.651775 3.768481 3.802320 4.032661 16 C 6.439469 5.648792 6.041068 5.129723 5.968993 17 C 5.599997 4.575748 4.450769 4.522915 4.283374 18 C 6.524704 5.500543 5.567094 5.139016 5.297629 19 H 5.706244 5.458072 6.273816 4.943675 6.604524 20 H 3.823805 3.206436 3.107243 3.746481 3.581793 21 H 7.374234 6.584512 7.028548 5.927877 6.884775 22 H 6.028449 4.876098 4.432338 4.966458 4.071992 23 H 7.505533 6.355895 6.291706 5.941057 5.823443 24 H 2.447367 3.712243 4.018000 4.896625 5.341787 25 H 2.550783 2.835234 2.646320 4.098614 3.827741 26 C 2.787196 3.895325 4.818740 4.395217 5.936763 27 C 2.731386 3.376270 3.909195 4.130269 4.970576 28 H 5.703588 3.874967 3.386785 3.386278 2.145508 29 H 2.952648 2.152380 1.082259 3.386223 2.135994 30 H 2.916049 2.146647 3.381703 1.082439 3.853821 31 H 3.679699 4.530940 5.505418 4.753603 6.480269 32 H 3.317291 4.709118 5.554146 5.349936 6.763347 33 H 2.983099 3.018922 3.523724 3.529771 4.359265 34 H 2.376762 3.087069 4.408236 3.007359 5.361796 35 H 2.409203 3.928789 5.132402 4.291066 6.327751 36 H 4.955257 3.391845 2.141622 3.853779 1.081819 37 H 4.938961 3.391992 3.854379 2.140506 3.382820 38 H 3.743441 4.359840 4.690010 5.138083 5.677588 39 O 3.459393 4.272356 4.849775 4.931638 5.894365 40 H 4.384675 5.051065 5.496241 5.670908 6.437676 41 O 4.413181 5.024547 6.065483 4.955412 6.895403 42 H 4.453727 5.325321 6.468758 5.277347 7.394604 6 7 8 9 10 6 C 0.000000 7 C 1.388411 0.000000 8 O 4.151479 4.969736 0.000000 9 Si 4.892016 5.590012 1.605172 0.000000 10 H 5.073157 5.393959 2.205185 2.941037 0.000000 11 C 4.845080 5.684612 2.493729 4.050423 2.912534 12 C 4.997889 5.188467 3.691619 4.989011 2.407478 13 C 4.329431 4.848998 2.932831 1.860219 4.137054 14 C 4.817549 5.459979 3.930775 2.856765 5.451831 15 C 4.092353 4.201238 3.599431 2.831323 4.182923 16 C 5.076376 5.515090 5.141531 4.154302 6.514621 17 C 4.389237 4.266068 4.890795 4.136774 5.492594 18 C 4.878410 4.960795 5.538973 4.663137 6.532614 19 H 5.383438 6.211074 4.046200 2.978658 5.812530 20 H 4.171722 4.099378 3.457173 2.943184 3.462324 21 H 5.787640 6.293784 5.989333 5.003092 7.507114 22 H 4.676365 4.220176 5.600579 4.976187 5.871551 23 H 5.474768 5.408768 6.589641 5.746111 7.534100 24 H 6.021694 6.212019 4.092337 5.261942 2.448610 25 H 4.933762 4.827582 4.304594 5.446750 2.850159 26 C 5.582556 6.259833 3.944117 5.499646 3.765813 27 C 5.127710 5.492459 4.337841 5.848329 3.671615 28 H 2.146778 1.082436 5.991835 6.513328 6.452971 29 H 3.854049 3.379412 4.137868 4.846803 3.067613 30 H 2.141199 3.383630 2.543422 3.620632 4.065785 31 H 5.835744 6.619299 4.622339 6.203052 4.777124 32 H 6.582486 7.207914 4.451602 5.895438 3.956050 33 H 4.341639 4.708024 4.449599 5.971489 4.135670 34 H 4.275403 5.308116 2.525045 4.068114 3.606973 35 H 5.661937 6.551651 2.523803 3.860568 3.058140 36 H 3.382684 2.145421 5.740346 6.259864 5.321476 37 H 1.082484 2.146911 4.752549 5.418615 5.970633 38 H 6.032317 6.273923 5.392840 6.879043 4.512457 39 O 5.978505 6.401522 2.591233 1.649527 2.544748 40 H 6.607010 6.950955 3.475581 2.254957 3.408616 41 O 5.960217 6.859036 2.667701 1.641562 4.303043 42 H 6.392422 7.369742 2.802397 2.243200 4.409514 11 12 13 14 15 11 C 0.000000 12 C 2.630690 0.000000 13 C 5.368218 5.961804 0.000000 14 C 6.292545 7.191832 1.396550 0.000000 15 C 5.842724 5.828228 1.398403 2.396372 0.000000 16 C 7.437423 8.124835 2.424870 1.389129 2.770523 17 C 7.057515 6.941101 2.427198 2.774430 1.387463 18 C 7.773884 8.015695 2.803105 2.405053 2.402518 19 H 6.314202 7.574494 2.145464 1.083520 3.380082 20 H 5.491063 5.067076 2.153779 3.384742 1.085507 21 H 8.232088 9.095023 3.403192 2.146369 3.853549 22 H 7.609986 7.134982 3.405513 3.857385 2.145478 23 H 8.767344 8.919753 3.886100 3.387245 3.384672 24 H 2.997448 1.096756 6.443531 7.718403 6.365323 25 H 3.625781 1.088730 6.149104 7.417519 5.763976 26 C 1.525931 2.419614 6.760025 7.734794 7.068421 27 C 2.469123 1.518950 6.834448 7.920876 6.835643 28 H 6.725634 6.208873 5.571264 6.013520 4.849852 29 H 4.594804 2.828375 4.919404 6.160541 4.163705 30 H 3.123389 4.283862 3.802255 4.346570 4.195878 31 H 2.172618 3.393299 7.400143 8.249014 7.780381 32 H 2.156295 2.752969 7.331994 8.358959 7.666381 33 H 2.817640 2.153559 6.708152 7.703203 6.653040 34 H 1.091161 3.400947 5.169366 5.907049 5.740417 35 H 1.088464 3.357115 5.434844 6.311095 6.090699 36 H 6.397646 4.993997 5.621231 6.530533 4.582686 37 H 5.429314 5.924246 4.745030 4.936107 4.678779 38 H 3.429481 2.194179 7.881113 8.993557 7.817182 39 O 4.627595 4.938563 2.860000 4.020190 3.309429 40 H 5.585106 5.807145 3.016457 4.040957 3.393749 41 O 4.745453 6.261142 2.772892 3.053134 4.072232 42 H 4.441321 6.225892 3.653077 3.956953 4.913013 16 17 18 19 20 16 C 0.000000 17 C 2.403329 0.000000 18 C 1.387871 1.389060 0.000000 19 H 2.143880 3.857934 3.385016 0.000000 20 H 3.855961 2.137098 3.380774 4.283378 0.000000 21 H 1.083032 3.385361 2.145247 2.467790 4.938988 22 H 3.385857 1.082963 2.147447 4.940895 2.457436 23 H 2.146275 2.146672 1.082996 4.279511 4.273554 24 H 8.730886 7.555819 8.660211 8.050622 5.550227 25 H 8.209658 6.746337 7.915411 7.937071 4.905760 26 C 8.818791 8.236257 9.043652 7.808984 6.586824 27 C 8.855835 7.894570 8.844637 8.196641 6.211801 28 H 5.833998 4.619170 5.159403 6.795591 4.850958 29 H 6.692680 4.909401 6.154041 6.899431 3.281103 30 H 5.136736 5.006899 5.429528 4.551692 4.291338 31 H 9.307529 8.890793 9.599052 8.248625 7.392036 32 H 9.510944 8.904240 9.755983 8.395328 7.120274 33 H 8.524448 7.583068 8.470857 8.021036 6.115293 34 H 6.997924 6.854922 7.418191 5.867470 5.566336 35 H 7.565521 7.380181 8.035528 6.194403 5.791410 36 H 6.578534 4.642546 5.720956 7.424206 4.049806 37 H 5.071765 4.818160 5.014711 5.389309 4.958001 38 H 9.911503 8.852023 9.848111 9.282546 7.130592 39 O 5.168039 4.635832 5.420871 4.276267 3.007215 40 H 5.079836 4.581933 5.305661 4.324515 3.189883 41 O 4.431214 5.188365 5.333565 2.578681 4.436993 42 H 5.334859 6.079612 6.255157 3.397975 5.173964 21 22 23 24 25 21 H 0.000000 22 H 4.281340 0.000000 23 H 2.472400 2.474352 0.000000 24 H 9.713955 7.760818 9.599576 0.000000 25 H 9.216431 6.776134 8.744781 1.758891 0.000000 26 C 9.634320 8.664002 9.997626 2.688152 3.412195 27 C 9.746990 8.140273 9.727668 2.148983 2.193978 28 H 6.508321 4.438075 5.397668 7.238758 5.780809 29 H 7.727393 4.777857 6.882717 3.548046 2.115745 30 H 5.831412 5.622933 6.285135 5.151943 4.687728 31 H 10.050564 9.350805 10.526515 3.736923 4.296512 32 H 10.344846 9.330491 10.742565 2.567289 3.773118 33 H 9.378864 7.803260 9.290714 3.056929 2.512653 34 H 7.707822 7.472109 8.377682 3.966767 4.268951 35 H 8.323163 8.018715 9.073061 3.422885 4.391312 36 H 7.495963 4.178461 6.114471 5.870799 4.241169 37 H 5.605749 5.187559 5.512394 6.946608 5.939185 38 H 10.813924 9.025790 10.709035 2.503421 2.613227 39 O 6.084451 5.265505 6.464130 4.925086 5.299750 40 H 5.961367 5.193983 6.301898 5.759965 6.084345 41 O 4.998110 6.160226 6.377587 6.454641 6.869159 42 H 5.856620 7.030748 7.300360 6.334813 6.957792 26 27 28 29 30 26 C 0.000000 27 C 1.532200 0.000000 28 H 7.258393 6.452426 0.000000 29 H 4.946973 3.910770 4.271707 0.000000 30 H 4.187263 4.304185 4.277085 4.283931 0.000000 31 H 1.090224 2.190077 7.551889 5.763974 4.418065 32 H 1.092554 2.148182 8.227276 5.509610 5.137083 33 H 2.165521 1.095327 5.605000 3.767628 3.789303 34 H 2.191443 3.045536 6.292489 4.919934 2.374721 35 H 2.207580 3.371618 7.600784 5.334948 3.772139 36 H 6.757928 5.649113 2.474594 2.451182 4.935302 37 H 6.196494 5.894218 2.475655 4.936525 2.460456 38 H 2.181511 1.091019 7.172381 4.550130 5.353620 39 O 5.881940 6.094865 7.347556 4.793435 4.915428 40 H 6.837571 7.016751 7.832847 5.400775 5.688648 41 O 6.254499 6.920203 7.726103 6.445877 4.411129 42 H 5.910465 6.761895 8.280622 6.821258 4.615510 31 32 33 34 35 31 H 0.000000 32 H 1.758044 0.000000 33 H 2.466101 3.049448 0.000000 34 H 2.388350 3.024059 3.016098 0.000000 35 H 2.784463 2.380873 3.866674 1.740950 0.000000 36 H 7.335170 7.524712 5.079178 6.373200 7.253927 37 H 6.296609 7.233473 5.051727 4.685499 6.196660 38 H 2.612652 2.432761 1.761038 4.036201 4.224321 39 O 6.768277 6.039924 6.436963 4.999649 4.343014 40 H 7.727621 6.970266 7.348252 5.929744 5.271394 41 O 6.802239 6.578057 7.066402 4.613563 4.272274 42 H 6.401977 6.142570 6.991635 4.349859 3.795234 36 37 38 39 40 36 H 0.000000 37 H 4.280125 0.000000 38 H 6.225593 6.794232 0.000000 39 O 6.543275 6.680569 7.003575 0.000000 40 H 7.002600 7.281126 7.908259 0.959768 0.000000 41 O 7.780391 6.255230 7.951058 2.728364 3.049301 42 H 8.317249 6.676004 7.756487 3.149302 3.581279 41 42 41 O 0.000000 42 H 0.959719 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3935846 0.2224826 0.1665328 Leave Link 202 at Wed Mar 7 00:39:06 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2073.0563349680 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033245583 Hartrees. Nuclear repulsion after empirical dispersion term = 2073.0530104098 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3422 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.17D-11 GePol: Maximum weight of points = 0.20434 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.22% GePol: Cavity surface area = 383.853 Ang**2 GePol: Cavity volume = 490.383 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150439943 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2073.0379664155 Hartrees. Leave Link 301 at Wed Mar 7 00:39:06 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45193 LenP2D= 98026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.46D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 00:39:09 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 00:39:10 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000018 -0.000042 0.000043 Rot= 1.000000 -0.000012 0.000013 -0.000020 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46656876457 Leave Link 401 at Wed Mar 7 00:39:18 2018, MaxMem= 3087007744 cpu: 102.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35130252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 8.88D-15 for 2474 662. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-12 for 1468 1443. E= -1479.00896537326 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00896537326 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.38D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.21D-04 OVMax= 7.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -1479.00898310505 Delta-E= -0.000017731785 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00898310505 IErMin= 2 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-01 0.109D+01 Coeff: -0.858D-01 0.109D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=9.70D-05 DE=-1.77D-05 OVMax= 3.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 1.08D+00 E= -1479.00898397275 Delta-E= -0.000000867697 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00898397275 IErMin= 3 ErrMin= 1.93D-05 ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 4.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-01 0.505D+00 0.556D+00 Coeff: -0.609D-01 0.505D+00 0.556D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=6.56D-05 DE=-8.68D-07 OVMax= 1.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 1.00D+00 1.09D+00 6.82D-01 E= -1479.00898424530 Delta-E= -0.000000272558 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00898424530 IErMin= 4 ErrMin= 7.48D-06 ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03-0.889D-01 0.208D+00 0.882D+00 Coeff: -0.373D-03-0.889D-01 0.208D+00 0.882D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.51D-05 DE=-2.73D-07 OVMax= 5.62D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.00D+00 1.09D+00 8.33D-01 9.75D-01 E= -1479.00898428329 Delta-E= -0.000000037987 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00898428329 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.694D-01 0.676D-01 0.407D+00 0.591D+00 Coeff: 0.306D-02-0.694D-01 0.676D-01 0.407D+00 0.591D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=6.95D-06 DE=-3.80D-08 OVMax= 1.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.69D-08 CP: 1.00D+00 1.09D+00 8.47D-01 1.02D+00 7.91D-01 E= -1479.00898428615 Delta-E= -0.000000002862 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00898428615 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 2.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.158D-01-0.109D-02 0.424D-01 0.222D+00 0.751D+00 Coeff: 0.124D-02-0.158D-01-0.109D-02 0.424D-01 0.222D+00 0.751D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=1.61D-06 DE=-2.86D-09 OVMax= 4.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 1.09D+00 8.53D-01 1.03D+00 8.54D-01 CP: 8.53D-01 E= -1479.00898428624 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00898428624 IErMin= 7 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03 0.162D-02-0.794D-02-0.281D-01 0.225D-01 0.294D+00 Coeff-Com: 0.718D+00 Coeff: 0.153D-03 0.162D-02-0.794D-02-0.281D-01 0.225D-01 0.294D+00 Coeff: 0.718D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=6.41D-07 DE=-8.32D-11 OVMax= 2.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.93D-09 CP: 1.00D+00 1.09D+00 8.52D-01 1.03D+00 8.73D-01 CP: 9.46D-01 8.98D-01 E= -1479.00898428621 Delta-E= 0.000000000030 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00898428624 IErMin= 8 ErrMin= 8.31D-08 ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04 0.277D-02-0.380D-02-0.189D-01-0.149D-01 0.524D-01 Coeff-Com: 0.343D+00 0.640D+00 Coeff: -0.759D-04 0.277D-02-0.380D-02-0.189D-01-0.149D-01 0.524D-01 Coeff: 0.343D+00 0.640D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=1.53D-07 DE= 3.05D-11 OVMax= 9.55D-07 Error on total polarization charges = 0.00925 SCF Done: E(RM062X) = -1479.00898429 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0036 KE= 1.473737091201D+03 PE=-7.625676131644D+03 EE= 2.599892089741D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.44 (included in total energy above) Leave Link 502 at Wed Mar 7 00:55:51 2018, MaxMem= 3087007744 cpu: 11852.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 00:55:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38036694D+02 Leave Link 801 at Wed Mar 7 00:55:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 00:55:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 00:55:52 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 00:55:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 00:55:52 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45193 LenP2D= 98026. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Wed Mar 7 00:56:14 2018, MaxMem= 3087007744 cpu: 264.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 00:56:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 01:01:12 2018, MaxMem= 3087007744 cpu: 3565.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.14731742D-01-1.80345225D-01 1.85675926D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001679 -0.000061224 -0.000093881 2 6 -0.000081842 -0.000010920 -0.000042373 3 6 -0.000211709 -0.000022478 -0.000035935 4 6 -0.000071457 -0.000096417 -0.000078830 5 6 -0.000343841 -0.000180180 -0.000285046 6 6 -0.000090400 0.000060867 -0.000001315 7 6 -0.000233452 0.000006054 -0.000120994 8 8 -0.000014038 -0.000016362 -0.000109610 9 14 0.000066109 0.000033553 -0.000019278 10 1 0.000003573 -0.000008194 -0.000002875 11 6 0.000019419 -0.000037714 -0.000013246 12 6 -0.000002400 -0.000049064 0.000027189 13 6 0.000070193 -0.000037715 0.000028197 14 6 0.000064605 -0.000038557 0.000030012 15 6 0.000089107 -0.000076106 0.000048614 16 6 0.000096796 -0.000077608 0.000047025 17 6 0.000108793 -0.000108763 0.000063211 18 6 0.000110732 -0.000123000 0.000067982 19 1 0.000006065 0.000002757 0.000004777 20 1 0.000001169 -0.000002871 0.000003494 21 1 0.000004738 -0.000005550 0.000003369 22 1 0.000005620 -0.000012140 0.000000830 23 1 0.000008770 -0.000011318 0.000000059 24 1 0.000006447 0.000000859 -0.000005456 25 1 0.000005242 0.000006573 0.000018863 26 6 0.000028962 -0.000038265 0.000031546 27 6 -0.000003581 -0.000043938 0.000065457 28 1 -0.000012219 0.000024872 0.000027252 29 1 0.000036376 0.000109149 -0.000044790 30 1 0.000091378 0.000153790 0.000100212 31 1 0.000001479 -0.000001853 0.000002139 32 1 0.000003021 -0.000003859 0.000006434 33 1 -0.000002655 0.000000601 -0.000002230 34 1 0.000000577 -0.000000860 -0.000002375 35 1 0.000003520 -0.000002977 -0.000001508 36 1 0.000154203 0.000427761 0.000235345 37 1 0.000026506 0.000067138 -0.000020827 38 1 -0.000006641 -0.000002506 0.000007736 39 8 0.000064237 0.000046086 0.000067110 40 1 0.000007418 -0.000001664 0.000007861 41 8 -0.000000341 0.000079890 -0.000072041 42 1 -0.000008804 0.000052155 0.000057897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427761 RMS 0.000084423 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 01:01:12 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt347 Step number 1 out of a maximum of 300 Point Number: 347 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454635 -0.353131 -1.328991 2 6 1.452055 -0.350669 0.499773 3 6 2.144404 0.620251 1.219262 4 6 0.747740 -1.330934 1.196549 5 6 2.135793 0.609710 2.607796 6 6 0.765412 -1.360328 2.582777 7 6 1.457822 -0.388119 3.292046 8 8 -0.331980 -0.563296 -1.340900 9 14 -1.613195 0.403240 -1.311305 10 1 1.218374 0.884193 -1.944238 11 6 1.532822 -2.003436 -2.157718 12 6 3.335196 -0.189227 -1.540768 13 6 -2.202252 0.897180 0.382640 14 6 -3.395345 0.410750 0.921404 15 6 -1.441390 1.777742 1.158031 16 6 -3.815777 0.790891 2.189635 17 6 -1.853722 2.158374 2.426950 18 6 -3.044865 1.664650 2.943575 19 1 -4.002911 -0.268319 0.335106 20 1 -0.509149 2.172047 0.765888 21 1 -4.745957 0.406460 2.589556 22 1 -1.247948 2.838453 3.012902 23 1 -3.371376 1.962106 3.932408 24 1 3.499556 0.225571 -2.542668 25 1 3.811743 0.485216 -0.831288 26 6 2.977581 -2.409189 -2.434306 27 6 3.875741 -1.607699 -1.486384 28 1 1.460255 -0.403234 4.374374 29 1 2.680435 1.405187 0.701739 30 1 0.167657 -2.064023 0.650877 31 1 3.114025 -3.484674 -2.318965 32 1 3.241537 -2.156767 -3.464008 33 1 3.787493 -2.000900 -0.467882 34 1 1.027822 -2.686806 -1.473165 35 1 0.906585 -1.951315 -3.046462 36 1 2.665168 1.379857 3.152743 37 1 0.223364 -2.135141 3.109674 38 1 4.925604 -1.682824 -1.773556 39 8 -1.163975 1.757096 -2.139686 40 1 -1.780227 2.492882 -2.142165 41 8 -2.907462 -0.336762 -1.998326 42 1 -2.729874 -0.906253 -2.750125 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.11073 NET REACTION COORDINATE UP TO THIS POINT = 38.51512 # OF POINTS ALONG THE PATH = 347 # OF STEPS = 1 Calculating another point on the path. Point Number348 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 2 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 01:01:12 2018, MaxMem= 3087007744 cpu: 3.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454638 -0.353876 -1.329996 2 6 0 1.450925 -0.350598 0.498623 3 6 0 2.140424 0.622685 1.217593 4 6 0 0.747385 -1.330739 1.195909 5 6 0 2.129855 0.614259 2.606134 6 6 0 0.763836 -1.358767 2.582106 7 6 0 1.453588 -0.384705 3.290780 8 8 0 -0.332079 -0.563734 -1.342882 9 14 0 -1.612552 0.403723 -1.311420 10 1 0 1.218991 0.883075 -1.946141 11 6 0 1.533259 -2.004377 -2.158178 12 6 0 3.335409 -0.190218 -1.539848 13 6 0 -2.200526 0.896283 0.383329 14 6 0 -3.393555 0.409743 0.922144 15 6 0 -1.439149 1.775935 1.159225 16 6 0 -3.813335 0.788733 2.190925 17 6 0 -1.850910 2.155499 2.428638 18 6 0 -3.041875 1.661517 2.945380 19 1 0 -4.001517 -0.268613 0.335489 20 1 0 -0.506919 2.170321 0.767184 21 1 0 -4.743323 0.403993 2.590968 22 1 0 -1.244531 2.834625 3.015056 23 1 0 -3.367681 1.957832 3.934783 24 1 0 3.501330 0.224636 -2.541483 25 1 0 3.810985 0.483992 -0.829397 26 6 0 2.978246 -2.410289 -2.433390 27 6 0 3.875545 -1.608822 -1.484671 28 1 0 1.453685 -0.397239 4.373311 29 1 0 2.674130 1.409594 0.699683 30 1 0 0.167834 -2.063356 0.650924 31 1 0 3.114490 -3.485768 -2.317789 32 1 0 3.243223 -2.158023 -3.462842 33 1 0 3.786011 -2.001811 -0.466209 34 1 0 1.027628 -2.687539 -1.473888 35 1 0 0.907814 -1.952478 -3.047497 36 1 0 2.652957 1.391349 3.151557 37 1 0 0.221897 -2.132829 3.109538 38 1 0 4.925710 -1.684288 -1.770583 39 8 0 -1.162628 1.758141 -2.138451 40 1 0 -1.778140 2.494525 -2.139550 41 8 0 -2.907730 -0.334406 -1.998686 42 1 0 -2.730919 -0.902477 -2.751649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828626 0.000000 3 C 2.813216 1.392698 0.000000 4 C 2.799048 1.393504 2.399353 0.000000 5 C 4.109297 2.415263 1.388606 2.771818 0.000000 6 C 4.097750 2.414414 2.771830 1.386577 2.399878 7 C 4.620879 2.792367 2.405137 2.404618 1.387086 8 O 1.799045 2.572094 3.751919 2.863390 4.800366 9 Si 3.159423 3.637326 4.530859 3.855433 5.421915 10 H 1.401860 2.748202 3.305458 3.872450 4.650284 11 C 1.848302 3.130553 4.320410 3.510170 5.469173 12 C 1.899506 2.780713 3.113242 3.934847 4.392004 13 C 4.225944 3.860193 4.428848 3.782868 4.875715 14 C 5.400020 4.922039 5.545949 4.500179 5.778036 15 C 4.371078 3.648433 3.761215 3.799171 4.022540 16 C 6.438476 5.645741 6.035080 5.126634 5.960230 17 C 5.599191 4.572482 4.443748 4.519360 4.272402 18 C 6.523747 5.497315 5.560633 5.135439 5.287593 19 H 5.705325 5.455497 6.268649 4.941710 6.597652 20 H 3.823276 3.203171 3.099430 3.743595 3.571504 21 H 7.373130 6.581491 7.022817 5.924809 6.876411 22 H 6.027564 4.872736 4.425095 4.962588 4.060015 23 H 7.504442 6.352559 6.285297 5.937163 5.813210 24 H 2.447719 3.711779 4.017607 4.896071 5.341414 25 H 2.550490 2.833736 2.645785 4.096433 3.827014 26 C 2.787058 3.895092 4.819809 4.394768 5.938388 27 C 2.731227 3.375702 3.910563 4.128950 4.972344 28 H 5.703472 3.874970 3.386800 3.386172 2.145519 29 H 2.952387 2.152889 1.082727 3.386446 2.136199 30 H 2.915858 2.145474 3.380391 1.081488 3.852531 31 H 3.679618 4.530885 5.507006 4.753252 6.482649 32 H 3.317079 4.708750 5.554725 5.349539 6.764436 33 H 2.982804 3.018284 3.525780 3.527921 4.361876 34 H 2.376768 3.087277 4.409079 3.007867 5.363148 35 H 2.409222 3.928862 5.132425 4.291712 6.328116 36 H 4.956420 3.393717 2.143304 3.855584 1.083970 37 H 4.939006 3.391716 3.853967 2.140434 3.382339 38 H 3.743321 4.359146 4.691390 5.136484 5.679416 39 O 3.458944 4.269847 4.843804 4.930242 5.887274 40 H 4.384019 5.047924 5.489019 5.668881 6.428790 41 O 4.413363 5.023413 6.061710 4.955601 6.890688 42 H 4.454318 5.325097 6.466142 5.278752 7.391444 6 7 8 9 10 6 C 0.000000 7 C 1.388082 0.000000 8 O 4.151943 4.969052 0.000000 9 Si 4.890105 5.585971 1.605170 0.000000 10 H 5.073267 5.393296 2.205220 2.941137 0.000000 11 C 4.845525 5.685141 2.493922 4.051181 2.912234 12 C 4.996898 5.187874 3.691717 4.988713 2.407542 13 C 4.325195 4.842184 2.933010 1.860243 4.137596 14 C 4.813211 5.453107 3.930729 2.856714 5.452218 15 C 4.087064 4.192829 3.600027 2.831452 4.184042 16 C 5.071023 5.507005 5.141604 4.154287 6.515253 17 C 4.382980 4.256246 4.891363 4.136855 5.493819 18 C 4.872117 4.951314 5.539307 4.663191 6.533600 19 H 5.379992 6.205271 4.045837 2.978506 5.812566 20 H 4.166919 4.091488 3.458034 2.943448 3.463798 21 H 5.782405 6.285975 5.989219 5.003035 7.507600 22 H 4.669638 4.209507 5.601163 4.976256 5.872901 23 H 5.467998 5.398782 6.589910 5.746162 7.535113 24 H 6.020980 6.211267 4.093068 5.262787 2.448887 25 H 4.931453 4.825745 4.304228 5.445507 2.850407 26 C 5.582518 6.260487 3.944265 5.500264 3.765453 27 C 5.126786 5.492656 4.337789 5.848039 3.671482 28 H 2.146821 1.082604 5.990954 6.508419 6.452113 29 H 3.854420 3.379795 4.135624 4.840656 3.065133 30 H 2.140357 3.382288 2.544413 3.620365 4.065849 31 H 5.835981 6.620516 4.622507 6.203696 4.776801 32 H 6.582368 7.208250 4.451828 5.896584 3.955524 33 H 4.340423 4.708524 4.449190 5.970382 4.135500 34 H 4.276249 5.309101 2.525176 4.068519 3.606789 35 H 5.662653 6.552063 2.524214 3.862368 3.057806 36 H 3.384700 2.147612 5.738708 6.252050 5.319880 37 H 1.082153 2.146124 4.753208 5.417025 5.970742 38 H 6.031008 6.273910 5.392858 6.878916 4.512421 39 O 5.975787 6.396321 2.591109 1.649503 2.544569 40 H 6.603297 6.944243 3.475445 2.254922 3.408368 41 O 5.959308 6.855805 2.667704 1.641540 4.302888 42 H 6.393001 7.368116 2.802464 2.243025 4.408949 11 12 13 14 15 11 C 0.000000 12 C 2.630827 0.000000 13 C 5.367890 5.960341 0.000000 14 C 6.292047 7.190292 1.396553 0.000000 15 C 5.842186 5.826419 1.398390 2.396328 0.000000 16 C 7.436547 8.122902 2.424897 1.389120 2.770511 17 C 7.056632 6.938960 2.427168 2.774336 1.387453 18 C 7.772833 8.013485 2.803133 2.405016 2.402534 19 H 6.313873 7.573210 2.145423 1.083489 3.380007 20 H 5.490735 5.065374 2.153792 3.384717 1.085490 21 H 8.231046 9.092999 3.403210 2.146365 3.853528 22 H 7.608838 7.132508 3.405449 3.857284 2.145416 23 H 8.765985 8.917237 3.886124 3.387218 3.384678 24 H 2.998121 1.096771 6.443353 7.718187 6.364755 25 H 3.625697 1.088794 6.146458 7.414769 5.760872 26 C 1.525940 2.419649 6.759216 7.733824 7.067159 27 C 2.469085 1.518956 6.832540 7.918786 6.833208 28 H 6.726781 6.208799 5.562949 6.004790 4.839579 29 H 4.596103 2.830580 4.911806 6.153534 4.155051 30 H 3.123927 4.282716 3.800026 4.344337 4.192960 31 H 2.172622 3.393324 7.399176 8.247837 7.778867 32 H 2.156324 2.752937 7.331863 8.358728 7.665777 33 H 2.817386 2.153512 6.705169 7.699954 6.649489 34 H 1.091158 3.401003 5.168560 5.906012 5.739414 35 H 1.088468 3.357348 5.435787 6.311886 6.091454 36 H 6.401404 4.997636 5.609320 6.518753 4.567562 37 H 5.430009 5.923215 4.740872 4.931618 4.673460 38 H 3.429491 2.194207 7.879208 8.991435 7.814624 39 O 4.628687 4.938296 2.859965 4.020254 3.309297 40 H 5.586218 5.806536 3.016240 4.041021 3.393111 41 O 4.747275 6.261637 2.772856 3.053036 4.072182 42 H 4.444053 6.227047 3.653073 3.956989 4.912993 16 17 18 19 20 16 C 0.000000 17 C 2.403262 0.000000 18 C 1.387842 1.389042 0.000000 19 H 2.143837 3.857810 3.384944 0.000000 20 H 3.855932 2.137045 3.380743 4.283336 0.000000 21 H 1.083022 3.385288 2.145204 2.467764 4.938949 22 H 3.385797 1.082956 2.147437 4.940763 2.457295 23 H 2.146262 2.146658 1.082992 4.279454 4.273500 24 H 8.730305 7.554920 8.659321 8.050651 5.549687 25 H 8.206428 6.742832 7.911839 7.934643 4.902761 26 C 8.817233 8.234469 9.041716 7.808364 6.585745 27 C 8.853087 7.891539 8.841446 8.194952 6.209570 28 H 5.823301 4.606362 5.146603 6.788208 4.841537 29 H 6.685542 4.901188 6.146490 6.892987 3.271442 30 H 5.133782 5.003432 5.425996 4.550174 4.288685 31 H 9.305622 8.888625 9.596683 8.247880 7.390737 32 H 9.510177 8.903157 9.754827 8.395442 7.119778 33 H 8.520420 7.578802 8.466342 8.018247 6.112053 34 H 6.996445 6.853518 7.416541 5.866630 5.565612 35 H 7.566012 7.380656 8.035893 6.195282 5.792299 36 H 6.564975 4.625079 5.704964 7.414023 4.034457 37 H 5.065813 4.811436 5.007616 5.385896 4.953271 38 H 9.908596 8.848729 9.844650 9.280897 7.128234 39 O 5.168122 4.635722 5.420907 4.276376 3.007085 40 H 5.079839 4.581329 5.305416 4.324830 3.189077 41 O 4.431072 5.188226 5.333431 2.578579 4.437069 42 H 5.334871 6.079556 6.255149 3.398032 5.174016 21 22 23 24 25 21 H 0.000000 22 H 4.281281 0.000000 23 H 2.472376 2.474355 0.000000 24 H 9.713317 7.759534 9.598402 0.000000 25 H 9.213115 6.772262 8.740873 1.759088 0.000000 26 C 9.632600 8.661786 9.995244 2.688519 3.412201 27 C 9.744082 8.136765 9.723982 2.149058 2.193951 28 H 6.497817 4.423819 5.383701 7.238367 5.779412 29 H 7.720544 4.769441 6.875312 3.548739 2.118316 30 H 5.828468 5.619084 6.281206 5.151559 4.685390 31 H 10.048451 9.348137 10.523591 3.737216 4.296442 32 H 10.343958 9.328967 10.741004 2.567602 3.773278 33 H 9.374634 7.798504 9.285624 3.056938 2.512318 34 H 7.706134 7.470450 8.375675 3.967333 4.268613 35 H 8.323496 8.018945 9.073181 3.423770 4.391442 36 H 7.482920 4.158376 6.097740 5.872960 4.244092 37 H 5.599803 5.180245 5.504508 6.945960 5.936709 38 H 10.810839 9.021906 10.704979 2.503424 2.613404 39 O 6.084611 5.265373 6.464233 4.926113 5.298482 40 H 5.961580 5.193300 6.301762 5.760795 6.082521 41 O 4.997955 6.160081 6.377458 6.456253 6.868635 42 H 5.856636 7.030659 7.300357 6.336836 6.958007 26 27 28 29 30 26 C 0.000000 27 C 1.532176 0.000000 28 H 7.260016 6.453626 0.000000 29 H 4.949762 3.914797 4.271964 0.000000 30 H 4.187095 4.302846 4.276157 4.283138 0.000000 31 H 1.090220 2.190027 7.554343 5.767462 4.418064 32 H 1.092531 2.148165 8.228493 5.511658 5.137125 33 H 2.165442 1.095318 5.606724 3.772700 3.787213 34 H 2.191443 3.045387 6.294183 4.921573 2.375642 35 H 2.207580 3.371639 7.601653 5.335237 3.773351 36 H 6.763867 5.656002 2.475881 2.452033 4.935989 37 H 6.196652 5.893258 2.475216 4.936558 2.460190 38 H 2.181515 1.091003 7.173485 4.554551 5.352081 39 O 5.882996 6.094838 7.341239 4.785102 4.914730 40 H 6.838622 7.016443 7.824599 5.390828 5.687516 41 O 6.256434 6.921066 7.721931 6.440488 4.412345 42 H 5.913489 6.763839 8.278359 6.817032 4.618215 31 32 33 34 35 31 H 0.000000 32 H 1.758018 0.000000 33 H 2.466053 3.049399 0.000000 34 H 2.388374 3.024102 3.015680 0.000000 35 H 2.784398 2.380945 3.866459 1.740952 0.000000 36 H 7.342549 7.529723 5.087787 6.377599 7.256374 37 H 6.297095 7.233618 5.050351 4.686651 6.197748 38 H 2.612524 2.432885 1.761001 4.036036 4.224443 39 O 6.769378 6.041678 6.436044 5.000294 4.345318 40 H 7.728745 6.972187 7.346896 5.930365 5.273950 41 O 6.804413 6.580543 7.066462 4.615158 4.275106 42 H 6.405501 6.145939 6.993008 4.352677 3.798738 36 37 38 39 40 36 H 0.000000 37 H 4.281548 0.000000 38 H 6.233170 6.792836 0.000000 39 O 6.532795 6.678169 7.003821 0.000000 40 H 6.989093 7.277738 7.908237 0.959749 0.000000 41 O 7.773317 6.254825 7.952168 2.728308 3.049372 42 H 8.312376 6.677305 7.758717 3.148720 3.580793 41 42 41 O 0.000000 42 H 0.959646 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3938378 0.2225973 0.1666401 Leave Link 202 at Wed Mar 7 01:01:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2073.4121144249 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033249546 Hartrees. Nuclear repulsion after empirical dispersion term = 2073.4087894703 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3418 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.18D-09 GePol: Maximum weight of points = 0.20433 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.14% GePol: Cavity surface area = 383.630 Ang**2 GePol: Cavity volume = 490.316 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150378258 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2073.3937516444 Hartrees. Leave Link 301 at Wed Mar 7 01:01:13 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45199 LenP2D= 98051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.47D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 01:01:16 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 01:01:16 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000048 0.000043 0.000062 Rot= 1.000000 0.000001 0.000016 -0.000028 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46653618824 Leave Link 401 at Wed Mar 7 01:01:25 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35048172. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 2145 81. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 9.51D-13 for 1466 1441. E= -1479.00897555567 DIIS: error= 1.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00897555567 IErMin= 1 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.720 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.52D-03 OVMax= 9.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 E= -1479.00899902023 Delta-E= -0.000023464560 Rises=F Damp=F DIIS: error= 3.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00899902023 IErMin= 2 ErrMin= 3.51D-05 ErrMax= 3.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 1.68D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.23D-04 DE=-2.35D-05 OVMax= 4.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.08D+00 E= -1479.00900024291 Delta-E= -0.000001222675 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00900024291 IErMin= 3 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-07 BMatP= 6.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.490D+00 0.573D+00 Coeff: -0.628D-01 0.490D+00 0.573D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=7.58D-05 DE=-1.22D-06 OVMax= 2.79D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.34D-07 CP: 1.00D+00 1.07D+00 8.03D-01 E= -1479.00900063848 Delta-E= -0.000000395575 Rises=F Damp=F DIIS: error= 9.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00900063848 IErMin= 4 ErrMin= 9.44D-06 ErrMax= 9.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 3.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02-0.663D-01 0.205D+00 0.865D+00 Coeff: -0.369D-02-0.663D-01 0.205D+00 0.865D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=1.73D-05 DE=-3.96D-07 OVMax= 7.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-07 CP: 1.00D+00 1.07D+00 9.46D-01 9.95D-01 E= -1479.00900069178 Delta-E= -0.000000053298 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00900069178 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-02-0.603D-01 0.448D-01 0.346D+00 0.667D+00 Coeff: 0.260D-02-0.603D-01 0.448D-01 0.346D+00 0.667D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=6.29D-06 DE=-5.33D-08 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 1.07D+00 9.67D-01 1.06D+00 8.07D-01 E= -1479.00900069539 Delta-E= -0.000000003612 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00900069539 IErMin= 6 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.199D-01-0.311D-02 0.581D-01 0.296D+00 0.667D+00 Coeff: 0.157D-02-0.199D-01-0.311D-02 0.581D-01 0.296D+00 0.667D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.11D-06 DE=-3.61D-09 OVMax= 7.39D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 1.07D+00 9.69D-01 1.07D+00 8.74D-01 CP: 8.54D-01 E= -1479.00900069582 Delta-E= -0.000000000422 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00900069582 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.138D-02-0.653D-02-0.144D-01 0.507D-01 0.269D+00 Coeff-Com: 0.702D+00 Coeff: 0.351D-03-0.138D-02-0.653D-02-0.144D-01 0.507D-01 0.269D+00 Coeff: 0.702D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=5.67D-07 DE=-4.22D-10 OVMax= 2.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.66D-09 CP: 1.00D+00 1.07D+00 9.71D-01 1.07D+00 8.72D-01 CP: 9.43D-01 8.82D-01 E= -1479.00900069586 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00900069586 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.240D-02-0.300D-02-0.163D-01-0.182D-01 0.380D-01 Coeff-Com: 0.356D+00 0.642D+00 Coeff: -0.598D-04 0.240D-02-0.300D-02-0.163D-01-0.182D-01 0.380D-01 Coeff: 0.356D+00 0.642D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=2.41D-07 DE=-4.77D-11 OVMax= 1.10D-06 Error on total polarization charges = 0.00926 SCF Done: E(RM062X) = -1479.00900070 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0036 KE= 1.473737056799D+03 PE=-7.626386123438D+03 EE= 2.600246314298D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.44 (included in total energy above) Leave Link 502 at Wed Mar 7 01:18:03 2018, MaxMem= 3087007744 cpu: 11914.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 01:18:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38033070D+02 Leave Link 801 at Wed Mar 7 01:18:03 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 01:18:04 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 01:18:04 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 01:18:04 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 01:18:04 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45199 LenP2D= 98051. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Wed Mar 7 01:18:26 2018, MaxMem= 3087007744 cpu: 264.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 01:18:27 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 01:23:24 2018, MaxMem= 3087007744 cpu: 3571.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.11462596D-01-1.78044777D-01 1.86030413D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001726 -0.000098942 -0.000122409 2 6 -0.000001186 0.000103220 -0.000045719 3 6 -0.000045942 0.000339413 -0.000057106 4 6 0.000108965 0.000203967 0.000118564 5 6 0.000040672 0.000885486 0.000360517 6 6 -0.000033868 0.000098560 -0.000079582 7 6 -0.000064014 0.000408032 0.000142590 8 8 0.000007698 -0.000043313 -0.000099881 9 14 0.000055853 0.000042639 -0.000008495 10 1 -0.000001809 0.000005512 0.000000405 11 6 0.000020039 -0.000036843 -0.000020467 12 6 0.000024897 -0.000030661 0.000046671 13 6 0.000057695 -0.000040945 0.000020939 14 6 0.000072784 -0.000041077 0.000030714 15 6 0.000090866 -0.000067122 0.000048474 16 6 0.000090851 -0.000096964 0.000045005 17 6 0.000116352 -0.000111426 0.000074406 18 6 0.000121685 -0.000119145 0.000083470 19 1 -0.000008365 -0.000009292 -0.000008063 20 1 0.000002108 0.000002716 -0.000001419 21 1 -0.000005552 -0.000003966 0.000000111 22 1 0.000000190 0.000003181 0.000002128 23 1 0.000000764 -0.000000165 -0.000002967 24 1 -0.000001542 -0.000002908 0.000009234 25 1 -0.000005310 -0.000007938 -0.000014155 26 6 0.000024622 -0.000046345 0.000041205 27 6 -0.000004657 -0.000041848 0.000072211 28 1 -0.000007758 -0.000026200 -0.000084309 29 1 -0.000077726 -0.000152142 0.000062754 30 1 -0.000209901 -0.000360685 -0.000227189 31 1 -0.000001252 -0.000005026 0.000000445 32 1 0.000001794 0.000001854 -0.000006556 33 1 -0.000001929 -0.000001867 0.000005296 34 1 -0.000001316 -0.000001218 0.000000168 35 1 0.000000893 0.000000505 0.000000803 36 1 -0.000352459 -0.000799837 -0.000478908 37 1 -0.000073967 -0.000136140 0.000044916 38 1 0.000001908 -0.000000088 0.000000901 39 8 0.000079748 0.000056152 0.000060841 40 1 -0.000004625 0.000013085 0.000003887 41 8 -0.000013609 0.000119492 -0.000015443 42 1 -0.000001868 -0.000001711 -0.000003985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885486 RMS 0.000149455 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 01:23:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt348 Step number 1 out of a maximum of 300 Point Number: 348 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454638 -0.353876 -1.329996 2 6 1.450925 -0.350598 0.498623 3 6 2.140424 0.622685 1.217593 4 6 0.747385 -1.330739 1.195909 5 6 2.129855 0.614259 2.606134 6 6 0.763836 -1.358767 2.582106 7 6 1.453588 -0.384705 3.290780 8 8 -0.332079 -0.563734 -1.342882 9 14 -1.612552 0.403723 -1.311420 10 1 1.218991 0.883075 -1.946141 11 6 1.533259 -2.004377 -2.158178 12 6 3.335409 -0.190218 -1.539848 13 6 -2.200526 0.896283 0.383329 14 6 -3.393555 0.409743 0.922144 15 6 -1.439149 1.775935 1.159225 16 6 -3.813335 0.788733 2.190925 17 6 -1.850910 2.155499 2.428638 18 6 -3.041875 1.661517 2.945380 19 1 -4.001517 -0.268613 0.335489 20 1 -0.506919 2.170321 0.767184 21 1 -4.743323 0.403993 2.590968 22 1 -1.244531 2.834625 3.015056 23 1 -3.367681 1.957832 3.934783 24 1 3.501330 0.224636 -2.541483 25 1 3.810985 0.483992 -0.829397 26 6 2.978246 -2.410289 -2.433390 27 6 3.875545 -1.608822 -1.484671 28 1 1.453685 -0.397239 4.373311 29 1 2.674130 1.409594 0.699683 30 1 0.167834 -2.063356 0.650924 31 1 3.114490 -3.485768 -2.317789 32 1 3.243223 -2.158023 -3.462842 33 1 3.786011 -2.001811 -0.466209 34 1 1.027628 -2.687539 -1.473888 35 1 0.907814 -1.952478 -3.047497 36 1 2.652957 1.391349 3.151557 37 1 0.221897 -2.132829 3.109538 38 1 4.925710 -1.684288 -1.770583 39 8 -1.162628 1.758141 -2.138451 40 1 -1.778140 2.494525 -2.139550 41 8 -2.907730 -0.334406 -1.998686 42 1 -2.730919 -0.902477 -2.751649 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10967 NET REACTION COORDINATE UP TO THIS POINT = 38.62479 # OF POINTS ALONG THE PATH = 348 # OF STEPS = 1 Calculating another point on the path. Point Number349 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 5 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 01:23:25 2018, MaxMem= 3087007744 cpu: 5.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454619 -0.354596 -1.331025 2 6 0 1.449120 -0.349442 0.497644 3 6 0 2.136195 0.625872 1.216285 4 6 0 0.747172 -1.331035 1.195033 5 6 0 2.124428 0.618627 2.604777 6 6 0 0.761893 -1.356942 2.581421 7 6 0 1.448836 -0.380196 3.289909 8 8 0 -0.332148 -0.564339 -1.344911 9 14 0 -1.611889 0.404168 -1.311531 10 1 0 1.219629 0.881908 -1.948333 11 6 0 1.533680 -2.005297 -2.158694 12 6 0 3.335732 -0.191342 -1.538994 13 6 0 -2.198879 0.895445 0.383975 14 6 0 -3.391793 0.408661 0.922840 15 6 0 -1.437021 1.774278 1.160377 16 6 0 -3.810942 0.786519 2.192180 17 6 0 -1.848176 2.152740 2.430340 18 6 0 -3.038963 1.658434 2.947167 19 1 0 -4.000145 -0.269038 0.335778 20 1 0 -0.504864 2.168851 0.768367 21 1 0 -4.740785 0.401484 2.592294 22 1 0 -1.241340 2.831103 3.017190 23 1 0 -3.364184 1.953739 3.937068 24 1 0 3.503063 0.223473 -2.540410 25 1 0 3.810583 0.482667 -0.827882 26 6 0 2.978841 -2.411446 -2.432650 27 6 0 3.875371 -1.610119 -1.483064 28 1 0 1.448401 -0.392535 4.372194 29 1 0 2.669892 1.411843 0.697858 30 1 0 0.171497 -2.068593 0.649638 31 1 0 3.114776 -3.486962 -2.316913 32 1 0 3.244805 -2.159214 -3.461873 33 1 0 3.784486 -2.002975 -0.464626 34 1 0 1.027346 -2.688365 -1.474820 35 1 0 0.908973 -1.953380 -3.048540 36 1 0 2.649607 1.391325 3.148678 37 1 0 0.221659 -2.132720 3.108964 38 1 0 4.925868 -1.685980 -1.767713 39 8 0 -1.161280 1.759240 -2.137209 40 1 0 -1.775593 2.496730 -2.135964 41 8 0 -2.907935 -0.332247 -1.999037 42 1 0 -2.731743 -0.899734 -2.752550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828684 0.000000 3 C 2.813299 1.392751 0.000000 4 C 2.799086 1.393775 2.399858 0.000000 5 C 4.109299 2.415203 1.388560 2.772254 0.000000 6 C 4.097780 2.414429 2.771976 1.386708 2.399983 7 C 4.621008 2.792435 2.405109 2.405188 1.386895 8 O 1.799089 2.571790 3.750872 2.864275 4.799396 9 Si 3.159046 3.634669 4.526272 3.854732 5.416966 10 H 1.401867 2.748034 3.304611 3.873123 4.649600 11 C 1.848269 3.131315 4.321638 3.510087 5.470339 12 C 1.899602 2.780682 3.114208 3.933758 4.392510 13 C 4.225148 3.856236 4.422473 3.780772 4.868220 14 C 5.399091 4.918328 5.540031 4.497962 5.770762 15 C 4.370443 3.644065 3.753642 3.796691 4.013195 16 C 6.437488 5.641818 6.028815 5.123938 5.952062 17 C 5.598487 4.568193 4.436267 4.516470 4.262102 18 C 6.522844 5.493143 5.553772 5.132417 5.278165 19 H 5.704385 5.452262 6.263451 4.939957 6.591411 20 H 3.822932 3.198929 3.091376 3.741502 3.562130 21 H 7.372050 6.577718 7.016880 5.922130 6.868658 22 H 6.026927 4.868527 4.417470 4.959619 4.048892 23 H 7.503471 6.348400 6.278539 5.933948 5.803653 24 H 2.448039 3.711696 4.017837 4.895403 5.341323 25 H 2.550437 2.833008 2.646263 4.094654 3.826846 26 C 2.787017 3.895964 4.821835 4.394056 5.940289 27 C 2.731207 3.376270 3.912911 4.127435 4.974288 28 H 5.703348 3.874790 3.386734 3.386274 2.145513 29 H 2.951874 2.152323 1.082289 3.386357 2.136132 30 H 2.916713 2.147301 3.382494 1.082982 3.854563 31 H 3.679648 4.532127 5.509675 4.752614 6.485343 32 H 3.316915 4.709303 5.556158 5.348909 6.765788 33 H 2.982630 3.018952 3.528904 3.525798 4.364610 34 H 2.376914 3.088538 4.410869 3.008149 5.364969 35 H 2.409086 3.929350 5.132966 4.292016 6.328707 36 H 4.954188 3.391080 2.140947 3.853211 1.081067 37 H 4.939172 3.392010 3.854544 2.140559 3.382993 38 H 3.743374 4.359582 4.693739 5.134721 5.681368 39 O 3.458492 4.266518 4.837746 4.929080 5.880757 40 H 4.383179 5.043348 5.480854 5.666716 6.419661 41 O 4.413459 5.021717 6.058014 4.955751 6.886504 42 H 4.454608 5.324114 6.463431 5.279420 7.388420 6 7 8 9 10 6 C 0.000000 7 C 1.388480 0.000000 8 O 4.152256 4.968638 0.000000 9 Si 4.887886 5.581802 1.605259 0.000000 10 H 5.073524 5.393016 2.205393 2.941300 0.000000 11 C 4.846102 5.686424 2.493976 4.051889 2.911843 12 C 4.996108 5.187904 3.691902 4.988519 2.407761 13 C 4.320669 4.835031 2.933376 1.860283 4.138362 14 C 4.808467 5.445824 3.930757 2.856658 5.452780 15 C 4.081559 4.183878 3.600880 2.831626 4.185474 16 C 5.065250 5.498318 5.141773 4.154277 6.516102 17 C 4.376431 4.245575 4.892175 4.137020 5.495382 18 C 4.865467 4.941034 5.539810 4.663286 6.534869 19 H 5.376194 6.199245 4.045506 2.978356 5.812734 20 H 4.162098 4.083229 3.459205 2.943736 3.465625 21 H 5.776820 6.277667 5.989196 5.002984 7.508304 22 H 4.662892 4.198078 5.602105 4.976459 5.874704 23 H 5.461035 5.388063 6.590391 5.746260 7.536452 24 H 6.020372 6.211030 4.093740 5.263603 2.449114 25 H 4.929708 4.824789 4.304156 5.444564 2.850938 26 C 5.582808 6.262154 3.944317 5.500854 3.765046 27 C 5.126195 5.493819 4.337736 5.847802 3.671462 28 H 2.146681 1.082355 5.990422 6.504217 6.451790 29 H 3.854146 3.379513 4.134059 4.835980 3.063727 30 H 2.141682 3.384274 2.548463 3.625079 4.068598 31 H 5.836670 6.622975 4.622532 6.204276 4.776448 32 H 6.582545 7.209506 4.451938 5.897658 3.954815 33 H 4.339566 4.710117 4.448736 5.969292 4.135508 34 H 4.277411 5.311115 2.525191 4.068905 3.606666 35 H 5.663376 6.553036 2.524315 3.863932 3.057092 36 H 3.382043 2.144781 5.736535 6.247263 5.318258 37 H 1.082583 2.147101 4.754316 5.416500 5.971614 38 H 6.030085 6.274900 5.392919 6.878887 4.512525 39 O 5.972827 6.390892 2.591180 1.649550 2.544428 40 H 6.598738 6.936407 3.475549 2.255062 3.407963 41 O 5.958040 6.852496 2.667663 1.641557 4.302735 42 H 6.392635 7.366034 2.802141 2.242937 4.408440 11 12 13 14 15 11 C 0.000000 12 C 2.630941 0.000000 13 C 5.367631 5.959096 0.000000 14 C 6.291528 7.188896 1.396560 0.000000 15 C 5.841787 5.824898 1.398418 2.396345 0.000000 16 C 7.435679 8.121134 2.424916 1.389131 2.770521 17 C 7.055880 6.937091 2.427219 2.774368 1.387476 18 C 7.771859 8.011494 2.803185 2.405061 2.402552 19 H 6.313494 7.572048 2.145438 1.083517 3.380045 20 H 5.490615 5.064050 2.153835 3.384743 1.085484 21 H 8.230030 9.091156 3.403228 2.146371 3.853545 22 H 7.607974 7.130468 3.405506 3.857328 2.145443 23 H 8.764778 8.915015 3.886179 3.387270 3.384697 24 H 2.998598 1.096771 6.443268 7.717994 6.364373 25 H 3.625646 1.088784 6.144316 7.412471 5.758366 26 C 1.525943 2.419681 6.758527 7.732872 7.066114 27 C 2.469040 1.518969 6.830826 7.916787 6.831063 28 H 6.727612 6.208433 5.555846 5.997286 4.830787 29 H 4.596489 2.831440 4.906130 6.148253 4.148736 30 H 3.121903 4.280954 3.804573 4.348386 4.197123 31 H 2.172609 3.393389 7.398325 8.246655 7.777599 32 H 2.156367 2.752863 7.331793 8.358477 7.665315 33 H 2.817091 2.153524 6.702359 7.696755 6.646233 34 H 1.091165 3.401161 5.167914 5.905009 5.738689 35 H 1.088476 3.357479 5.436607 6.312502 6.092134 36 H 6.399260 4.994985 5.603329 6.512949 4.560759 37 H 5.430088 5.921985 4.738602 4.928975 4.670422 38 H 3.429544 2.194263 7.877533 8.989443 7.812391 39 O 4.629796 4.938193 2.859917 4.020343 3.309129 40 H 5.587490 5.805837 3.015523 4.040844 3.391523 41 O 4.748951 6.262178 2.772857 3.052938 4.072214 42 H 4.446208 6.228064 3.652998 3.956773 4.913007 16 17 18 19 20 16 C 0.000000 17 C 2.403275 0.000000 18 C 1.387874 1.389036 0.000000 19 H 2.143881 3.857870 3.385021 0.000000 20 H 3.855935 2.137031 3.380732 4.283389 0.000000 21 H 1.083029 3.385308 2.145241 2.467794 4.938960 22 H 3.385827 1.082968 2.147442 4.940835 2.457271 23 H 2.146306 2.146651 1.082995 4.279541 4.273482 24 H 8.729782 7.554216 8.658563 8.050662 5.549413 25 H 8.203703 6.739934 7.908837 7.932632 4.900440 26 C 8.815736 8.232895 9.039929 7.807712 6.584971 27 C 8.850463 7.888778 8.838460 8.193317 6.207738 28 H 5.814062 4.595284 5.135524 6.781929 4.833582 29 H 6.680212 4.895238 6.140946 6.888095 3.264523 30 H 5.137210 5.006958 5.429219 4.554065 4.292725 31 H 9.303770 8.886706 9.594485 8.247055 7.389788 32 H 9.509428 8.902223 9.753767 8.395489 7.119487 33 H 8.516480 7.574806 8.462015 8.015465 6.109250 34 H 6.995051 6.852386 7.415086 5.865755 5.565259 35 H 7.566359 7.381071 8.036161 6.195971 5.793142 36 H 6.558916 4.617989 5.698402 7.408672 4.027545 37 H 5.062048 4.807277 5.003067 5.384005 4.950732 38 H 9.905850 8.845739 9.841429 9.279338 7.126309 39 O 5.168221 4.635642 5.420953 4.276533 3.006831 40 H 5.079399 4.579818 5.304438 4.325230 3.187066 41 O 4.430955 5.188220 5.333377 2.578426 4.437202 42 H 5.334648 6.079525 6.255028 3.397704 5.174172 21 22 23 24 25 21 H 0.000000 22 H 4.281321 0.000000 23 H 2.472437 2.474351 0.000000 24 H 9.712742 7.758609 9.597428 0.000000 25 H 9.210325 6.769170 8.737625 1.759120 0.000000 26 C 9.630954 8.659966 9.993104 2.688721 3.412179 27 C 9.741315 8.133724 9.720600 2.149106 2.193903 28 H 6.488801 4.411642 5.371714 7.237762 5.778120 29 H 7.715429 4.763542 6.869949 3.548631 2.119535 30 H 5.831441 5.622138 6.283899 5.150661 4.683475 31 H 10.046401 9.345927 10.520952 3.737385 4.296430 32 H 10.343102 9.327756 10.739621 2.567682 3.773268 33 H 9.370509 7.794247 9.280839 3.056985 2.512181 34 H 7.704539 7.469245 8.373959 3.967803 4.268534 35 H 8.323710 8.019239 9.073266 3.424352 4.391467 36 H 7.477115 4.150870 6.091269 5.870093 4.241056 37 H 5.595980 5.175744 5.499380 6.945119 5.934592 38 H 10.807930 9.018525 10.701264 2.503487 2.613460 39 O 6.084781 5.265276 6.464322 4.927194 5.297490 40 H 5.961446 5.191553 6.300807 5.761552 6.080534 41 O 4.997801 6.160102 6.377400 6.457771 6.868346 42 H 5.856344 7.030671 7.300224 6.338722 6.958261 26 27 28 29 30 26 C 0.000000 27 C 1.532190 0.000000 28 H 7.261140 6.454202 0.000000 29 H 4.951068 3.916868 4.271833 0.000000 30 H 4.183208 4.298522 4.277508 4.284593 0.000000 31 H 1.090232 2.190057 7.556218 5.769321 4.413059 32 H 1.092547 2.148210 8.229267 5.512381 5.134000 33 H 2.165418 1.095359 5.607641 3.775537 3.781479 34 H 2.191451 3.045313 6.295688 4.922418 2.372745 35 H 2.207600 3.371655 7.602269 5.334891 3.772753 36 H 6.761708 5.653689 2.474276 2.450990 4.935308 37 H 6.195904 5.891471 2.475659 4.936720 2.460673 38 H 2.181595 1.091020 7.173858 4.556861 5.347338 39 O 5.884090 6.094943 7.335727 4.778720 4.918853 40 H 6.839800 7.016115 7.816528 5.382366 5.691477 41 O 6.258213 6.921880 7.718412 6.436400 4.417384 42 H 5.915943 6.765367 8.276039 6.813689 4.622761 31 32 33 34 35 31 H 0.000000 32 H 1.758054 0.000000 33 H 2.466110 3.049452 0.000000 34 H 2.388355 3.024154 3.015307 0.000000 35 H 2.784370 2.381034 3.866219 1.740922 0.000000 36 H 7.340760 7.527283 5.085783 6.375919 7.254128 37 H 6.296367 7.232981 5.047882 4.687104 6.198339 38 H 2.612510 2.433126 1.761044 4.035968 4.224626 39 O 6.770494 6.043393 6.435247 5.001004 4.347415 40 H 7.730008 6.974256 7.345421 5.931172 5.276662 41 O 6.806344 6.582850 7.066418 4.616550 4.277653 42 H 6.408222 6.148866 6.993782 4.354601 3.801656 36 37 38 39 40 36 H 0.000000 37 H 4.279650 0.000000 38 H 6.230736 6.790518 0.000000 39 O 6.526778 6.676991 7.004244 0.000000 40 H 6.980814 7.275307 7.908240 0.959830 0.000000 41 O 7.768910 6.255217 7.953275 2.728409 3.050256 42 H 8.308572 6.678337 7.760611 3.148832 3.581950 41 42 41 O 0.000000 42 H 0.959618 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3940635 0.2227040 0.1667410 Leave Link 202 at Wed Mar 7 01:23:26 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2073.7064951058 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033250261 Hartrees. Nuclear repulsion after empirical dispersion term = 2073.7031700797 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3419 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.90D-11 GePol: Maximum weight of points = 0.20431 GePol: Number of points with low weight = 213 GePol: Fraction of low-weight points (<1% of avg) = 6.23% GePol: Cavity surface area = 383.402 Ang**2 GePol: Cavity volume = 490.259 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150312258 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2073.6881388539 Hartrees. Leave Link 301 at Wed Mar 7 01:23:26 2018, MaxMem= 3087007744 cpu: 2.0 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45202 LenP2D= 98062. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 01:23:29 2018, MaxMem= 3087007744 cpu: 34.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 01:23:29 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000045 -0.000086 0.000043 Rot= 1.000000 -0.000013 0.000011 -0.000015 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46650715311 Leave Link 401 at Wed Mar 7 01:23:38 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 35068683. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 9.44D-15 for 2150 62. Iteration 1 A^-1*A deviation from unit magnitude is 2.62D-14 for 2087. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-13 for 1518 1443. E= -1479.00899575966 DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00899575966 IErMin= 1 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=2.16D-03 OVMax= 8.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -1479.00901656773 Delta-E= -0.000020808069 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00901656773 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-07 BMatP= 1.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.103D+01 Coeff: -0.342D-01 0.103D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=1.94D-04 DE=-2.08D-05 OVMax= 6.65D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 1.07D+00 E= -1479.00901725854 Delta-E= -0.000000690809 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00901725854 IErMin= 2 ErrMin= 3.45D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-07 BMatP= 8.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-01 0.552D+00 0.508D+00 Coeff: -0.598D-01 0.552D+00 0.508D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=8.75D-05 DE=-6.91D-07 OVMax= 3.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.99D-07 CP: 1.00D+00 1.08D+00 6.01D-01 E= -1479.00901817914 Delta-E= -0.000000920594 Rises=F Damp=F DIIS: error= 8.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00901817914 IErMin= 4 ErrMin= 8.26D-06 ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 8.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02-0.309D-01 0.120D+00 0.919D+00 Coeff: -0.772D-02-0.309D-01 0.120D+00 0.919D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=1.65D-05 DE=-9.21D-07 OVMax= 6.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.07D+00 7.15D-01 1.05D+00 E= -1479.00901822064 Delta-E= -0.000000041503 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00901822064 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.643D-01 0.159D-01 0.453D+00 0.594D+00 Coeff: 0.138D-02-0.643D-01 0.159D-01 0.453D+00 0.594D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=6.27D-06 DE=-4.15D-08 OVMax= 2.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.32D-08 CP: 1.00D+00 1.07D+00 7.18D-01 1.13D+00 8.01D-01 E= -1479.00901822821 Delta-E= -0.000000007568 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00901822821 IErMin= 6 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 7.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.208D-01-0.779D-02 0.650D-01 0.215D+00 0.747D+00 Coeff: 0.135D-02-0.208D-01-0.779D-02 0.650D-01 0.215D+00 0.747D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.90D-06 DE=-7.57D-09 OVMax= 7.84D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-08 CP: 1.00D+00 1.07D+00 7.26D-01 1.13D+00 8.59D-01 CP: 8.88D-01 E= -1479.00901822865 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00901822865 IErMin= 7 ErrMin= 3.34D-07 ErrMax= 3.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-03-0.248D-02-0.559D-02-0.193D-01 0.361D-01 0.338D+00 Coeff-Com: 0.653D+00 Coeff: 0.471D-03-0.248D-02-0.559D-02-0.193D-01 0.361D-01 0.338D+00 Coeff: 0.653D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=9.77D-07 DE=-4.47D-10 OVMax= 4.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.07D+00 7.26D-01 1.14D+00 8.72D-01 CP: 9.90D-01 8.62D-01 E= -1479.00901822867 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1479.00901822867 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.213D-02-0.121D-02-0.171D-01-0.154D-01 0.225D-01 Coeff-Com: 0.249D+00 0.761D+00 Coeff: -0.133D-04 0.213D-02-0.121D-02-0.171D-01-0.154D-01 0.225D-01 Coeff: 0.249D+00 0.761D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=2.45D-07 DE=-1.77D-11 OVMax= 1.46D-06 Error on total polarization charges = 0.00925 SCF Done: E(RM062X) = -1479.00901823 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0036 KE= 1.473736729295D+03 PE=-7.626975345880D+03 EE= 2.600541459502D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.43 (included in total energy above) Leave Link 502 at Wed Mar 7 01:40:25 2018, MaxMem= 3087007744 cpu: 12027.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 01:40:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38834491D+02 Leave Link 801 at Wed Mar 7 01:40:25 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 01:40:25 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 01:40:26 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 01:40:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 01:40:26 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45202 LenP2D= 98062. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Wed Mar 7 01:40:48 2018, MaxMem= 3087007744 cpu: 265.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 01:40:48 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 01:45:46 2018, MaxMem= 3087007744 cpu: 3565.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.15264348D-01-1.79773813D-01 1.87887490D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002453 -0.000055023 -0.000090295 2 6 -0.000113437 -0.000047523 -0.000042183 3 6 -0.000276730 -0.000081416 -0.000083742 4 6 -0.000151533 -0.000274642 -0.000206599 5 6 -0.000503511 -0.000556372 -0.000502088 6 6 -0.000121118 0.000029130 0.000001141 7 6 -0.000298019 -0.000053161 -0.000211776 8 8 -0.000022615 -0.000009675 -0.000118773 9 14 0.000071515 0.000035852 -0.000015188 10 1 0.000002301 -0.000007862 0.000002181 11 6 0.000019938 -0.000039902 -0.000012803 12 6 0.000011296 -0.000038938 0.000039203 13 6 0.000071784 -0.000031238 0.000029027 14 6 0.000064552 -0.000047067 0.000033730 15 6 0.000077867 -0.000065688 0.000052950 16 6 0.000103415 -0.000095038 0.000050890 17 6 0.000103619 -0.000112271 0.000057781 18 6 0.000109458 -0.000137510 0.000070339 19 1 0.000000972 0.000002598 0.000003886 20 1 -0.000005807 0.000005227 -0.000000655 21 1 -0.000003321 0.000001725 -0.000001641 22 1 -0.000004935 0.000001901 -0.000006264 23 1 -0.000004049 0.000002443 -0.000007487 24 1 -0.000004177 -0.000007729 0.000010531 25 1 -0.000003665 0.000001647 -0.000003781 26 6 0.000033141 -0.000045030 0.000044044 27 6 -0.000006610 -0.000054614 0.000085820 28 1 0.000014655 0.000021176 0.000082191 29 1 0.000071256 0.000100948 -0.000042377 30 1 0.000246461 0.000435598 0.000274659 31 1 0.000000042 0.000003102 -0.000002186 32 1 -0.000002410 -0.000000086 0.000005412 33 1 0.000002451 0.000006907 -0.000013878 34 1 0.000002978 0.000005130 -0.000002885 35 1 0.000000974 0.000001399 0.000003506 36 1 0.000381794 0.000818791 0.000500085 37 1 0.000068138 0.000119169 -0.000041110 38 1 -0.000011511 0.000001027 -0.000000457 39 8 0.000030411 0.000109108 0.000074844 40 1 0.000044628 -0.000061530 0.000000157 41 8 -0.000004010 0.000141039 0.000011962 42 1 0.000001358 -0.000021602 -0.000028173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818791 RMS 0.000150791 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 01:45:46 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt349 Step number 1 out of a maximum of 300 Point Number: 349 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454619 -0.354596 -1.331025 2 6 1.449120 -0.349442 0.497644 3 6 2.136195 0.625872 1.216285 4 6 0.747172 -1.331035 1.195033 5 6 2.124428 0.618627 2.604777 6 6 0.761893 -1.356942 2.581421 7 6 1.448836 -0.380196 3.289909 8 8 -0.332148 -0.564339 -1.344911 9 14 -1.611889 0.404168 -1.311531 10 1 1.219629 0.881908 -1.948333 11 6 1.533680 -2.005297 -2.158694 12 6 3.335732 -0.191342 -1.538994 13 6 -2.198879 0.895445 0.383975 14 6 -3.391793 0.408661 0.922840 15 6 -1.437021 1.774278 1.160377 16 6 -3.810942 0.786519 2.192180 17 6 -1.848176 2.152740 2.430340 18 6 -3.038963 1.658434 2.947167 19 1 -4.000145 -0.269038 0.335778 20 1 -0.504864 2.168851 0.768367 21 1 -4.740785 0.401484 2.592294 22 1 -1.241340 2.831103 3.017190 23 1 -3.364184 1.953739 3.937068 24 1 3.503063 0.223473 -2.540410 25 1 3.810583 0.482667 -0.827882 26 6 2.978841 -2.411446 -2.432650 27 6 3.875371 -1.610119 -1.483064 28 1 1.448401 -0.392535 4.372194 29 1 2.669892 1.411843 0.697858 30 1 0.171497 -2.068593 0.649638 31 1 3.114776 -3.486962 -2.316913 32 1 3.244805 -2.159214 -3.461873 33 1 3.784486 -2.002975 -0.464626 34 1 1.027346 -2.688365 -1.474820 35 1 0.908973 -1.953380 -3.048540 36 1 2.649607 1.391325 3.148678 37 1 0.221659 -2.132720 3.108964 38 1 4.925868 -1.685980 -1.767713 39 8 -1.161280 1.759240 -2.137209 40 1 -1.775593 2.496730 -2.135964 41 8 -2.907935 -0.332247 -1.999037 42 1 -2.731743 -0.899734 -2.752550 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10676 NET REACTION COORDINATE UP TO THIS POINT = 38.73155 # OF POINTS ALONG THE PATH = 349 # OF STEPS = 1 Calculating another point on the path. Point Number350 in REVERSE path direction. Using LQA Reaction Path Following. Warning: LQA convergence difficult! Criteria decreased to 1.d-3. LQA: T_Est iteration completed in 51 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 01:45:48 2018, MaxMem= 3087007744 cpu: 21.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454567 -0.355248 -1.332086 2 6 0 1.448030 -0.349316 0.496380 3 6 0 2.132674 0.627908 1.214391 4 6 0 0.747014 -1.330782 1.194329 5 6 0 2.119219 0.622654 2.602893 6 6 0 0.760326 -1.355224 2.580654 7 6 0 1.444605 -0.376598 3.288532 8 8 0 -0.332298 -0.564681 -1.346893 9 14 0 -1.611339 0.404674 -1.311685 10 1 0 1.220251 0.880602 -1.950885 11 6 0 1.534117 -2.006160 -2.159169 12 6 0 3.335940 -0.192401 -1.538036 13 6 0 -2.197339 0.894706 0.384558 14 6 0 -3.390034 0.407526 0.923567 15 6 0 -1.435111 1.772817 1.161405 16 6 0 -3.808482 0.784085 2.193511 17 6 0 -1.845651 2.150064 2.431916 18 6 0 -3.036075 1.655174 2.948972 19 1 0 -3.998565 -0.269730 0.336245 20 1 0 -0.502963 2.167546 0.769546 21 1 0 -4.737798 0.398211 2.593987 22 1 0 -1.238044 2.827236 3.019393 23 1 0 -3.360260 1.948826 3.939718 24 1 0 3.504834 0.221837 -2.539344 25 1 0 3.809899 0.481648 -0.826446 26 6 0 2.979548 -2.412645 -2.431368 27 6 0 3.875015 -1.611349 -1.480794 28 1 0 1.441340 -0.385674 4.371142 29 1 0 2.664565 1.415239 0.695490 30 1 0 0.171750 -2.066987 0.649876 31 1 0 3.115112 -3.488176 -2.315267 32 1 0 3.246883 -2.160687 -3.460286 33 1 0 3.782306 -2.003837 -0.462361 34 1 0 1.026834 -2.689041 -1.475834 35 1 0 0.910530 -1.954330 -3.049818 36 1 0 2.638326 1.402984 3.147509 37 1 0 0.220153 -2.130135 3.108700 38 1 0 4.925942 -1.687860 -1.763668 39 8 0 -1.159956 1.760424 -2.135849 40 1 0 -1.772569 2.499238 -2.131600 41 8 0 -2.908252 -0.330014 -1.999271 42 1 0 -2.733613 -0.894900 -2.755267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828487 0.000000 3 C 2.812645 1.392567 0.000000 4 C 2.799120 1.393497 2.399359 0.000000 5 C 4.108785 2.415081 1.388576 2.771807 0.000000 6 C 4.097738 2.414330 2.771791 1.386604 2.399810 7 C 4.620678 2.792287 2.405105 2.404742 1.386978 8 O 1.799158 2.571693 3.749471 2.865246 4.797969 9 Si 3.158746 3.632815 4.522005 3.854056 5.411886 10 H 1.401835 2.748397 3.303837 3.873829 4.648824 11 C 1.848216 3.131211 4.321746 3.510216 5.470853 12 C 1.899604 2.779869 3.113938 3.932463 4.392267 13 C 4.224414 3.853415 4.416879 3.778590 4.860833 14 C 5.398143 4.915502 5.534749 4.495575 5.763531 15 C 4.369942 3.641182 3.747361 3.794085 4.004251 16 C 6.436428 5.638774 6.023321 5.120895 5.944013 17 C 5.597833 4.565252 4.430169 4.513294 4.252342 18 C 6.521895 5.490025 5.547973 5.128983 5.269054 19 H 5.703271 5.449530 6.258513 4.937881 6.584932 20 H 3.822730 3.196183 3.084632 3.739142 3.552983 21 H 7.370694 6.574437 7.011378 5.918752 6.860695 22 H 6.026087 4.865292 4.410987 4.955848 4.037929 23 H 7.502215 6.344894 6.272524 5.929814 5.794008 24 H 2.448284 3.711102 4.017244 4.894540 5.340710 25 H 2.550227 2.831748 2.645656 4.092641 3.826048 26 C 2.786910 3.895457 4.822211 4.393213 5.941127 27 C 2.731020 3.375234 3.913317 4.125457 4.974945 28 H 5.703324 3.874938 3.386793 3.386363 2.145449 29 H 2.951234 2.152500 1.082616 3.386219 2.136300 30 H 2.916136 2.145425 3.380290 1.081368 3.852412 31 H 3.679578 4.531773 5.510519 4.751789 6.486834 32 H 3.316812 4.708731 5.556108 5.348228 6.766147 33 H 2.982053 3.017528 3.529712 3.522872 4.365787 34 H 2.377017 3.088908 4.411615 3.008810 5.366250 35 H 2.409076 3.929441 5.132745 4.292824 6.328896 36 H 4.955748 3.393500 2.143215 3.855574 1.083972 37 H 4.939087 3.391639 3.853951 2.140411 3.382328 38 H 3.743335 4.358370 4.694035 5.132318 5.681814 39 O 3.458010 4.263944 4.831988 4.927695 5.873941 40 H 4.381977 5.039126 5.472518 5.663847 6.409603 41 O 4.413611 5.020541 6.054434 4.955965 6.882074 42 H 4.456178 5.325130 6.462034 5.282430 7.386666 6 7 8 9 10 6 C 0.000000 7 C 1.388178 0.000000 8 O 4.152639 4.967889 0.000000 9 Si 4.885933 5.577740 1.605253 0.000000 10 H 5.073982 5.392807 2.205461 2.941596 0.000000 11 C 4.846483 5.686908 2.494224 4.052683 2.911235 12 C 4.994953 5.187179 3.692031 4.988317 2.407887 13 C 4.316573 4.828357 2.933618 1.860315 4.139374 14 C 4.804031 5.438901 3.930639 2.856591 5.453531 15 C 4.076622 4.175813 3.601618 2.831793 4.187283 16 C 5.059696 5.490098 5.141740 4.154250 6.517169 17 C 4.370387 4.235988 4.892798 4.137129 5.497293 18 C 4.859096 4.931520 5.540092 4.663349 6.536426 19 H 5.372403 6.193184 4.044931 2.978144 5.812940 20 H 4.157634 4.075657 3.460275 2.944103 3.467915 21 H 5.770968 6.269356 5.988834 5.002905 7.509122 22 H 4.656065 4.187313 5.602672 4.976585 5.876755 23 H 5.453717 5.377580 6.590488 5.746336 7.537996 24 H 6.019455 6.210218 4.094402 5.264580 2.449403 25 H 4.927711 4.823302 4.303890 5.443456 2.851281 26 C 5.582424 6.262491 3.944537 5.501565 3.764501 27 C 5.124671 5.493448 4.337617 5.847481 3.671318 28 H 2.147010 1.082653 5.989470 6.499079 6.451384 29 H 3.854275 3.379770 4.131900 4.830461 3.061891 30 H 2.140311 3.382319 2.549132 3.624395 4.068366 31 H 5.836484 6.623826 4.622683 6.204901 4.775929 32 H 6.582151 7.209558 4.452438 5.899143 3.954108 33 H 4.337397 4.709772 4.447868 5.967721 4.135193 34 H 4.278457 5.312354 2.525227 4.069149 3.606305 35 H 5.664249 6.553561 2.525015 3.865984 3.056211 36 H 3.384660 2.147503 5.735500 6.240248 5.317653 37 H 1.082176 2.146280 4.754803 5.414742 5.971945 38 H 6.027947 6.274060 5.392987 6.878883 4.512670 39 O 5.969937 6.385491 2.591058 1.649560 2.544343 40 H 6.593768 6.928093 3.475305 2.255096 3.407288 41 O 5.956948 6.849116 2.667621 1.641499 4.302612 42 H 6.394651 7.365708 2.803369 2.243283 4.408229 11 12 13 14 15 11 C 0.000000 12 C 2.630986 0.000000 13 C 5.367433 5.957797 0.000000 14 C 6.290978 7.187358 1.396565 0.000000 15 C 5.841506 5.823400 1.398414 2.396311 0.000000 16 C 7.434692 8.119158 2.424939 1.389120 2.770509 17 C 7.055146 6.935167 2.427196 2.774287 1.387464 18 C 7.770786 8.009328 2.803213 2.405031 2.402565 19 H 6.312912 7.570593 2.145381 1.083482 3.379968 20 H 5.490618 5.062752 2.153891 3.384755 1.085479 21 H 8.228633 9.088876 3.403235 2.146359 3.853514 22 H 7.606845 7.128091 3.405477 3.857271 2.145403 23 H 8.763176 8.912336 3.886221 3.387279 3.384701 24 H 2.998704 1.096694 6.443348 7.717865 6.364286 25 H 3.625538 1.088733 6.141992 7.409931 5.755763 26 C 1.525973 2.419615 6.757823 7.731786 7.065077 27 C 2.468982 1.518977 6.828861 7.914401 6.828706 28 H 6.729007 6.208481 5.547270 5.988081 4.820318 29 H 4.597059 2.832646 4.899566 6.142123 4.141532 30 H 3.122576 4.279384 3.801921 4.345621 4.193776 31 H 2.172621 3.393373 7.397354 8.245208 7.776234 32 H 2.156468 2.752658 7.331972 8.358382 7.665087 33 H 2.816650 2.153513 6.698880 7.692719 6.642377 34 H 1.091150 3.401330 5.167166 5.903777 5.737977 35 H 1.088487 3.357453 5.437904 6.313557 6.093280 36 H 6.403309 4.998625 5.592486 6.502152 4.546897 37 H 5.430682 5.920734 4.734436 4.924224 4.665285 38 H 3.429608 2.194405 7.875637 8.987064 7.809951 39 O 4.630953 4.938014 2.859735 4.020398 3.308738 40 H 5.588697 5.804662 3.014301 4.040482 3.389019 41 O 4.750755 6.262715 2.772720 3.052713 4.072089 42 H 4.450141 6.230139 3.653599 3.957401 4.913567 16 17 18 19 20 16 C 0.000000 17 C 2.403214 0.000000 18 C 1.387851 1.389018 0.000000 19 H 2.143851 3.857755 3.384964 0.000000 20 H 3.855917 2.136958 3.380692 4.283375 0.000000 21 H 1.083009 3.385228 2.145188 2.467794 4.938923 22 H 3.385808 1.082995 2.147464 4.940745 2.457101 23 H 2.146337 2.146626 1.083008 4.279538 4.273404 24 H 8.729297 7.553752 8.657918 8.050568 5.549502 25 H 8.200692 6.736897 7.905587 7.930230 4.897981 26 C 8.813963 8.231183 9.037860 7.806781 6.584214 27 C 8.847302 7.885654 8.834940 8.191144 6.205704 28 H 5.802675 4.582017 5.121999 6.773951 4.823976 29 H 6.674036 4.888476 6.134578 6.882259 3.256484 30 H 5.133582 5.002908 5.424985 4.551926 4.289619 31 H 9.301475 8.884518 9.591838 8.245806 7.388756 32 H 9.508695 8.901378 9.752689 8.395588 7.119440 33 H 8.511535 7.570049 8.456706 8.011671 6.105863 34 H 6.993353 6.851176 7.413389 5.864413 5.564930 35 H 7.567067 7.381869 8.036771 6.196977 5.794426 36 H 6.546334 4.601767 5.683471 7.399291 4.013348 37 H 5.055705 4.800592 4.995708 5.380074 4.946170 38 H 9.902522 8.842344 9.837609 9.277260 7.124207 39 O 5.168296 4.635350 5.420913 4.276736 3.006444 40 H 5.078709 4.577438 5.302933 4.325795 3.184112 41 O 4.430694 5.187997 5.333143 2.578188 4.437292 42 H 5.335236 6.080061 6.255613 3.398292 5.174812 21 22 23 24 25 21 H 0.000000 22 H 4.281286 0.000000 23 H 2.472451 2.474349 0.000000 24 H 9.712012 7.757741 9.596367 0.000000 25 H 9.207033 6.765648 8.733849 1.759144 0.000000 26 C 9.628734 8.657668 9.990312 2.688509 3.412066 27 C 9.737696 8.129950 9.716275 2.148985 2.193866 28 H 6.477229 4.396489 5.356433 7.237534 5.777304 29 H 7.709320 4.756534 6.863545 3.548860 2.121243 30 H 5.827557 5.617432 6.278926 5.149689 4.680941 31 H 10.043554 9.343071 10.517427 3.737150 4.296373 32 H 10.342017 9.326317 10.737901 2.567312 3.773067 33 H 9.365003 7.788825 9.274594 3.056874 2.512162 34 H 7.702308 7.467667 8.371656 3.967965 4.268539 35 H 8.324097 8.019668 9.073472 3.424427 4.391323 36 H 7.464795 4.131725 6.075243 5.872499 4.244262 37 H 5.589163 5.168156 5.490708 6.944156 5.932374 38 H 10.804106 9.014348 10.696506 2.503630 2.613561 39 O 6.085057 5.265045 6.464468 4.928521 5.296156 40 H 5.961382 5.189030 6.299573 5.762273 6.077668 41 O 4.997556 6.159935 6.377226 6.459403 6.867887 42 H 5.856911 7.031196 7.300842 6.341289 6.959367 26 27 28 29 30 26 C 0.000000 27 C 1.532165 0.000000 28 H 7.262839 6.455246 0.000000 29 H 4.952691 3.919392 4.272000 0.000000 30 H 4.182975 4.296689 4.276270 4.282769 0.000000 31 H 1.090240 2.190040 7.558776 5.771579 4.413075 32 H 1.092531 2.148188 8.230548 5.513330 5.134069 33 H 2.165302 1.095375 5.609040 3.778894 3.778516 34 H 2.191467 3.045255 6.297971 4.923609 2.374187 35 H 2.207570 3.371594 7.603492 5.334601 3.774418 36 H 6.767520 5.660105 2.475753 2.452190 4.935876 37 H 6.195678 5.889873 2.475520 4.936437 2.460110 38 H 2.181648 1.091017 7.174540 4.559660 5.345211 39 O 5.885348 6.094988 7.328943 4.771016 4.917599 40 H 6.840984 7.015389 7.806253 5.371746 5.689236 41 O 6.260211 6.922669 7.713897 6.431480 4.418310 42 H 5.920191 6.768423 8.274977 6.810638 4.627086 31 32 33 34 35 31 H 0.000000 32 H 1.758027 0.000000 33 H 2.466104 3.049399 0.000000 34 H 2.388340 3.024207 3.014839 0.000000 35 H 2.784319 2.381095 3.865810 1.740906 0.000000 36 H 7.347972 7.532135 5.093750 6.380978 7.256977 37 H 6.296386 7.232815 5.045529 4.688396 6.199587 38 H 2.612375 2.433375 1.761006 4.035870 4.224775 39 O 6.771720 6.045616 6.433986 5.001541 4.349902 40 H 7.731253 6.976762 7.343070 5.931689 5.279812 41 O 6.808432 6.585713 7.065928 4.617781 4.280788 42 H 6.412976 6.153504 6.996025 4.358538 3.806433 36 37 38 39 40 36 H 0.000000 37 H 4.281589 0.000000 38 H 6.237480 6.788227 0.000000 39 O 6.516792 6.674312 7.004808 0.000000 40 H 6.966115 7.270680 7.908047 0.959770 0.000000 41 O 7.762548 6.254496 7.954486 2.728574 3.051549 42 H 8.305466 6.681066 7.764073 3.148146 3.582282 41 42 41 O 0.000000 42 H 0.959753 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3943210 0.2228154 0.1668478 Leave Link 202 at Wed Mar 7 01:45:48 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2074.0661951456 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033254136 Hartrees. Nuclear repulsion after empirical dispersion term = 2074.0628697320 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3415 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20430 GePol: Number of points with low weight = 210 GePol: Fraction of low-weight points (<1% of avg) = 6.15% GePol: Cavity surface area = 383.202 Ang**2 GePol: Cavity volume = 490.198 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150245292 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2074.0478452029 Hartrees. Leave Link 301 at Wed Mar 7 01:45:49 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45206 LenP2D= 98077. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.45D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 876 876 877 878 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 01:45:52 2018, MaxMem= 3087007744 cpu: 33.5 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 01:45:52 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= -0.000039 0.000047 0.000072 Rot= 1.000000 0.000002 0.000016 -0.000024 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46650696481 Leave Link 401 at Wed Mar 7 01:46:00 2018, MaxMem= 3087007744 cpu: 100.5 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 34986675. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 2358 2257. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-13 for 1518 1443. E= -1479.00900527056 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00900527056 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=2.10D-03 OVMax= 9.44D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -1479.00903192570 Delta-E= -0.000026655138 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00903192570 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.107D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.79D-04 DE=-2.67D-05 OVMax= 6.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.08D+00 E= -1479.00903310410 Delta-E= -0.000001178399 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00903310410 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 8.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.526D+00 0.540D+00 Coeff: -0.652D-01 0.526D+00 0.540D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=9.12D-05 DE=-1.18D-06 OVMax= 3.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.56D-07 CP: 1.00D+00 1.07D+00 7.30D-01 E= -1479.00903378214 Delta-E= -0.000000678046 Rises=F Damp=F DIIS: error= 8.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00903378214 IErMin= 4 ErrMin= 8.75D-06 ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 6.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02-0.391D-01 0.159D+00 0.887D+00 Coeff: -0.666D-02-0.391D-01 0.159D+00 0.887D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.52D-05 DE=-6.78D-07 OVMax= 8.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 1.00D+00 1.07D+00 8.49D-01 1.01D+00 E= -1479.00903383489 Delta-E= -0.000000052745 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00903383489 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 3.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.589D-01 0.311D-01 0.399D+00 0.627D+00 Coeff: 0.187D-02-0.589D-01 0.311D-01 0.399D+00 0.627D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.64D-06 DE=-5.27D-08 OVMax= 2.80D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.84D-08 CP: 1.00D+00 1.07D+00 8.66D-01 1.09D+00 7.71D-01 E= -1479.00903384111 Delta-E= -0.000000006225 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00903384111 IErMin= 6 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.208D-01-0.655D-02 0.609D-01 0.265D+00 0.700D+00 Coeff: 0.163D-02-0.208D-01-0.655D-02 0.609D-01 0.265D+00 0.700D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=2.77D-06 DE=-6.23D-09 OVMax= 7.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.00D+00 1.07D+00 8.68D-01 1.09D+00 8.57D-01 CP: 8.60D-01 E= -1479.00903384189 Delta-E= -0.000000000778 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00903384189 IErMin= 7 ErrMin= 2.84D-07 ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 5.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-03-0.339D-02-0.627D-02-0.122D-01 0.596D-01 0.311D+00 Coeff-Com: 0.651D+00 Coeff: 0.528D-03-0.339D-02-0.627D-02-0.122D-01 0.596D-01 0.311D+00 Coeff: 0.651D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=6.21D-07 DE=-7.78D-10 OVMax= 2.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.07D+00 8.70D-01 1.10D+00 8.51D-01 CP: 9.38D-01 8.74D-01 E= -1479.00903384174 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00903384189 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-12 BMatP= 6.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-04 0.198D-02-0.191D-02-0.156D-01-0.156D-01 0.266D-01 Coeff-Com: 0.284D+00 0.720D+00 Coeff: -0.338D-04 0.198D-02-0.191D-02-0.156D-01-0.156D-01 0.266D-01 Coeff: 0.284D+00 0.720D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=2.88D-07 DE= 1.49D-10 OVMax= 1.01D-06 Error on total polarization charges = 0.00925 SCF Done: E(RM062X) = -1479.00903384 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0036 KE= 1.473737114471D+03 PE=-7.627693458230D+03 EE= 2.600899464715D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.43 (included in total energy above) Leave Link 502 at Wed Mar 7 02:02:47 2018, MaxMem= 3087007744 cpu: 12014.5 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 02:02:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.37942581D+02 Leave Link 801 at Wed Mar 7 02:02:47 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1101.exe) Using compressed storage, NAtomX= 42. Will process 43 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45206 LenP2D= 98077. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 7 by ecpmxn. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Mar 7 02:02:54 2018, MaxMem= 3087007744 cpu: 75.0 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 02:02:55 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 42. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 3087007304. G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 353 End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Mar 7 03:11:25 2018, MaxMem= 3087007744 cpu: 49202.5 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.1963, EpsInf= 2.1319) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 3087006531 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 8.87D-02 1.15D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.45D-02 2.25D-02. 123 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 4.06D-04 2.88D-03. 123 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 4.86D-06 2.28D-04. 123 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 4.24D-08 1.41D-05. 123 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.79D-10 1.48D-06. 104 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.39D-12 7.30D-08. 25 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.64D-15 4.53D-09. 15 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 4.59D-15 6.34D-09. 10 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 8.74D-15 7.38D-09. 10 vectors produced by pass 10 Test12= 5.98D-14 1.00D-09 XBig12= 5.04D-14 1.28D-08. 3 vectors produced by pass 11 Test12= 5.98D-14 1.00D-09 XBig12= 1.01D-14 4.82D-09. 3 vectors produced by pass 12 Test12= 5.98D-14 1.00D-09 XBig12= 6.34D-15 5.05D-09. 3 vectors produced by pass 13 Test12= 5.98D-14 1.00D-09 XBig12= 6.97D-15 4.48D-09. 3 vectors produced by pass 14 Test12= 5.98D-14 1.00D-09 XBig12= 8.31D-15 4.54D-09. 3 vectors produced by pass 15 Test12= 5.98D-14 1.00D-09 XBig12= 2.63D-15 3.43D-09. 3 vectors produced by pass 16 Test12= 5.98D-14 1.00D-09 XBig12= 4.03D-15 3.13D-09. 3 vectors produced by pass 17 Test12= 5.98D-14 1.00D-09 XBig12= 1.19D-14 8.47D-09. 3 vectors produced by pass 18 Test12= 5.98D-14 1.00D-09 XBig12= 4.01D-15 3.14D-09. 3 vectors produced by pass 19 Test12= 5.98D-14 1.00D-09 XBig12= 6.01D-15 4.55D-09. 3 vectors produced by pass 20 Test12= 5.98D-14 1.00D-09 XBig12= 4.70D-15 3.46D-09. 3 vectors produced by pass 21 Test12= 5.98D-14 1.00D-09 XBig12= 5.12D-15 4.17D-09. 3 vectors produced by pass 22 Test12= 5.98D-14 1.00D-09 XBig12= 4.45D-15 3.85D-09. 3 vectors produced by pass 23 Test12= 5.98D-14 1.00D-09 XBig12= 6.36D-15 4.35D-09. 3 vectors produced by pass 24 Test12= 5.98D-14 1.00D-09 XBig12= 3.12D-15 3.52D-09. 3 vectors produced by pass 25 Test12= 5.98D-14 1.00D-09 XBig12= 3.97D-15 3.29D-09. 3 vectors produced by pass 26 Test12= 5.98D-14 1.00D-09 XBig12= 7.00D-15 6.94D-09. 2 vectors produced by pass 27 Test12= 5.98D-14 1.00D-09 XBig12= 2.18D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 952 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Mar 7 08:45:10 2018, MaxMem= 3087007744 cpu: 240031.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 2nd derivatives to the Hessian. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45206 LenP2D= 98077. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 353 Leave Link 701 at Wed Mar 7 08:47:34 2018, MaxMem= 3087007744 cpu: 1708.0 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 08:47:34 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 09:47:01 2018, MaxMem= 3087007744 cpu: 42777.0 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.11562113D-01-1.76736156D-01 1.88310144D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011364 -0.000127082 -0.000162251 2 6 -0.000013440 0.000027045 -0.000073888 3 6 -0.000040968 0.000271635 -0.000028450 4 6 0.000147665 0.000312598 0.000195724 5 6 0.000064472 0.001005429 0.000369824 6 6 -0.000026575 0.000104841 -0.000069338 7 6 -0.000118796 0.000301818 0.000154646 8 8 0.000012190 -0.000036987 -0.000105025 9 14 0.000075782 0.000062608 -0.000011545 10 1 -0.000003436 0.000008706 0.000024120 11 6 0.000022421 -0.000039413 -0.000035991 12 6 0.000007198 -0.000080444 0.000043331 13 6 0.000057754 -0.000035273 0.000022327 14 6 0.000079105 -0.000047246 0.000037911 15 6 0.000090530 -0.000063903 0.000049888 16 6 0.000108386 -0.000120543 0.000056915 17 6 0.000131732 -0.000118658 0.000090887 18 6 0.000133924 -0.000149057 0.000104963 19 1 -0.000019246 -0.000007310 -0.000009559 20 1 -0.000016323 0.000010061 -0.000009856 21 1 -0.000026452 0.000010903 -0.000007515 22 1 -0.000032540 0.000016612 -0.000023891 23 1 -0.000022242 0.000022756 -0.000029410 24 1 -0.000004236 0.000021053 -0.000027327 25 1 0.000016344 0.000025430 0.000014167 26 6 0.000033786 -0.000065270 0.000056955 27 6 -0.000015198 -0.000072240 0.000113626 28 1 0.000024639 -0.000065209 -0.000121277 29 1 -0.000014565 -0.000068015 0.000043128 30 1 -0.000277205 -0.000418618 -0.000269207 31 1 -0.000002839 0.000007255 -0.000002125 32 1 -0.000010073 0.000006271 -0.000002794 33 1 0.000007119 0.000012671 -0.000015064 34 1 0.000000136 0.000005157 0.000005249 35 1 -0.000004277 0.000006826 0.000008602 36 1 -0.000345436 -0.000801700 -0.000472368 37 1 -0.000072222 -0.000113389 0.000048850 38 1 -0.000013935 0.000014229 -0.000012894 39 8 0.000070358 0.000072830 0.000070658 40 1 -0.000000287 -0.000024893 -0.000010428 41 8 -0.000008757 0.000067439 -0.000109579 42 1 -0.000005858 0.000061076 0.000098010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005429 RMS 0.000159470 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 09:47:02 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0006758419 Current lowest Hessian eigenvalue = 0.0000034729 Pt350 Step number 1 out of a maximum of 300 Point Number: 350 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454567 -0.355248 -1.332086 2 6 1.448030 -0.349316 0.496380 3 6 2.132674 0.627908 1.214391 4 6 0.747014 -1.330782 1.194329 5 6 2.119219 0.622654 2.602893 6 6 0.760326 -1.355224 2.580654 7 6 1.444605 -0.376598 3.288532 8 8 -0.332298 -0.564681 -1.346893 9 14 -1.611339 0.404674 -1.311685 10 1 1.220251 0.880602 -1.950885 11 6 1.534117 -2.006160 -2.159169 12 6 3.335940 -0.192401 -1.538036 13 6 -2.197339 0.894706 0.384558 14 6 -3.390034 0.407526 0.923567 15 6 -1.435111 1.772817 1.161405 16 6 -3.808482 0.784085 2.193511 17 6 -1.845651 2.150064 2.431916 18 6 -3.036075 1.655174 2.948972 19 1 -3.998565 -0.269730 0.336245 20 1 -0.502963 2.167546 0.769546 21 1 -4.737798 0.398211 2.593987 22 1 -1.238044 2.827236 3.019393 23 1 -3.360260 1.948826 3.939718 24 1 3.504834 0.221837 -2.539344 25 1 3.809899 0.481648 -0.826446 26 6 2.979548 -2.412645 -2.431368 27 6 3.875015 -1.611349 -1.480794 28 1 1.441340 -0.385674 4.371142 29 1 2.664565 1.415239 0.695490 30 1 0.171750 -2.066987 0.649876 31 1 3.115112 -3.488176 -2.315267 32 1 3.246883 -2.160687 -3.460286 33 1 3.782306 -2.003837 -0.462361 34 1 1.026834 -2.689041 -1.475834 35 1 0.910530 -1.954330 -3.049818 36 1 2.638326 1.402984 3.147509 37 1 0.220153 -2.130135 3.108700 38 1 4.925942 -1.687860 -1.763668 39 8 -1.159956 1.760424 -2.135849 40 1 -1.772569 2.499238 -2.131600 41 8 -2.908252 -0.330014 -1.999271 42 1 -2.733613 -0.894900 -2.755267 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10760 NET REACTION COORDINATE UP TO THIS POINT = 38.83915 # OF POINTS ALONG THE PATH = 350 # OF STEPS = 1 Calculating another point on the path. Point Number351 in REVERSE path direction. Using LQA Reaction Path Following. LQA: T_Est iteration completed in 6 iterations. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 09:47:02 2018, MaxMem= 3087007744 cpu: 7.5 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454599 -0.356024 -1.333132 2 6 0 1.446188 -0.348245 0.495311 3 6 0 2.128826 0.630800 1.212992 4 6 0 0.745693 -1.330030 1.193526 5 6 0 2.113917 0.627045 2.601480 6 6 0 0.757853 -1.352992 2.579927 7 6 0 1.440228 -0.372617 3.287470 8 8 0 -0.332351 -0.565276 -1.349349 9 14 0 -1.610489 0.405257 -1.311783 10 1 0 1.220935 0.879753 -1.952282 11 6 0 1.534545 -2.007295 -2.159322 12 6 0 3.336144 -0.193522 -1.537384 13 6 0 -2.195335 0.893415 0.385458 14 6 0 -3.387770 0.405626 0.924541 15 6 0 -1.433086 1.771214 1.162658 16 6 0 -3.805867 0.781189 2.194901 17 6 0 -1.843269 2.147452 2.433588 18 6 0 -3.033363 1.651877 2.950745 19 1 0 -3.996730 -0.270877 0.336732 20 1 0 -0.501716 2.167225 0.770332 21 1 0 -4.735552 0.395685 2.594947 22 1 0 -1.236320 2.825411 3.020780 23 1 0 -3.358056 1.945849 3.941209 24 1 0 3.505905 0.220512 -2.538695 25 1 0 3.809493 0.480799 -0.825558 26 6 0 2.980126 -2.413977 -2.430281 27 6 0 3.875027 -1.612510 -1.479293 28 1 0 1.437654 -0.382261 4.369906 29 1 0 2.661353 1.417384 0.693831 30 1 0 0.172268 -2.068826 0.649005 31 1 0 3.115502 -3.489488 -2.313990 32 1 0 3.248105 -2.162110 -3.459063 33 1 0 3.781897 -2.004631 -0.460812 34 1 0 1.026744 -2.689723 -1.475915 35 1 0 0.911458 -1.955755 -3.050328 36 1 0 2.634065 1.405222 3.145332 37 1 0 0.218851 -2.128814 3.108259 38 1 0 4.926033 -1.688974 -1.761828 39 8 0 -1.158429 1.761748 -2.134334 40 1 0 -1.772402 2.499432 -2.132242 41 8 0 -2.908384 -0.327310 -1.999870 42 1 0 -2.733566 -0.894526 -2.753961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828479 0.000000 3 C 2.812677 1.392692 0.000000 4 C 2.799149 1.393592 2.399644 0.000000 5 C 4.108807 2.415161 1.388573 2.772095 0.000000 6 C 4.097736 2.414321 2.771915 1.386645 2.399984 7 C 4.620654 2.792272 2.405093 2.404916 1.386998 8 O 1.799234 2.571590 3.748811 2.865875 4.797386 9 Si 3.158286 3.629963 4.517504 3.852192 5.406849 10 H 1.401817 2.747623 3.302303 3.873642 4.647368 11 C 1.848155 3.131665 4.322640 3.510351 5.471805 12 C 1.899563 2.779878 3.114754 3.931915 4.392876 13 C 4.223348 3.848958 4.410459 3.774430 4.852974 14 C 5.396826 4.911182 5.528719 4.491143 5.755841 15 C 4.369535 3.636987 3.740360 3.790216 3.995067 16 C 6.435276 5.634564 6.017253 5.116316 5.935731 17 C 5.597455 4.561354 4.423530 4.509251 4.242540 18 C 6.521125 5.485985 5.541713 5.124534 5.259920 19 H 5.701989 5.445777 6.253262 4.934214 6.578400 20 H 3.823417 3.193362 3.078360 3.737100 3.544967 21 H 7.369725 6.570831 7.006052 5.914906 6.853379 22 H 6.026535 4.862709 4.405522 4.953274 4.028984 23 H 7.501930 6.341755 6.267248 5.926373 5.785898 24 H 2.448189 3.710945 4.017442 4.894121 5.340814 25 H 2.550182 2.831470 2.646286 4.091781 3.826350 26 C 2.786779 3.896062 4.823777 4.393132 5.942790 27 C 2.731042 3.375897 3.915361 4.125104 4.976929 28 H 5.703124 3.874754 3.386756 3.386217 2.145545 29 H 2.951239 2.152553 1.082510 3.386404 2.136223 30 H 2.916664 2.146367 3.381447 1.082192 3.853554 31 H 3.679576 4.532791 5.512705 4.752045 6.489289 32 H 3.316352 4.708936 5.557088 5.347991 6.767270 33 H 2.982476 3.018828 3.532671 3.522848 4.368697 34 H 2.376888 3.089367 4.412560 3.008932 5.367313 35 H 2.408921 3.929577 5.133044 4.292937 6.329273 36 H 4.954772 3.392390 2.142179 3.854491 1.082538 37 H 4.939212 3.391796 3.854285 2.140519 3.382730 38 H 3.743179 4.359077 4.696304 5.132076 5.684224 39 O 3.457571 4.260415 4.825938 4.925385 5.867174 40 H 4.382435 5.037124 5.468268 5.662712 6.404485 41 O 4.413727 5.018831 6.050945 4.955350 6.877988 42 H 4.455274 5.322268 6.458033 5.279920 7.382006 6 7 8 9 10 6 C 0.000000 7 C 1.388304 0.000000 8 O 4.153102 4.967821 0.000000 9 Si 4.883226 5.573607 1.605298 0.000000 10 H 5.073512 5.391802 2.205524 2.941488 0.000000 11 C 4.846839 5.687584 2.494149 4.053390 2.911402 12 C 4.994418 5.187079 3.692075 4.987847 2.407939 13 C 4.310842 4.820978 2.933947 1.860369 4.139580 14 C 4.797836 5.431267 3.930497 2.856549 5.453537 15 C 4.070568 4.167346 3.602913 2.831991 4.188244 16 C 5.052772 5.481467 5.141983 4.154256 6.517483 17 C 4.363526 4.226253 4.894116 4.137298 5.498387 18 C 4.851810 4.921888 5.540942 4.663451 6.537194 19 H 5.367397 6.186899 4.044404 2.978070 5.812707 20 H 4.153683 4.069143 3.462412 2.944337 3.469545 21 H 5.765032 6.261800 5.989082 5.002865 7.509418 22 H 4.650820 4.178806 5.604636 4.976772 5.878354 23 H 5.447582 5.369003 6.591711 5.746420 7.539030 24 H 6.018970 6.209913 4.094413 5.264688 2.449401 25 H 4.926726 4.822731 4.303894 5.442273 2.851193 26 C 5.582685 6.263475 3.944441 5.502078 3.764557 27 C 5.124587 5.494325 4.337697 5.847249 3.671416 28 H 2.146736 1.082482 5.989682 6.495611 6.450559 29 H 3.854304 3.379676 4.131319 4.826544 3.060354 30 H 2.140979 3.383245 2.551219 3.625465 4.069461 31 H 5.837256 6.625541 4.622688 6.205518 4.776032 32 H 6.582205 7.210160 4.452015 5.899841 3.953825 33 H 4.337692 4.711317 4.448402 5.967373 4.135539 34 H 4.278903 5.313172 2.525160 4.069501 3.606355 35 H 5.664511 6.553900 2.524643 3.867445 3.056400 36 H 3.383431 2.146197 5.734514 6.235547 5.315894 37 H 1.082385 2.146651 4.755916 5.413388 5.971995 38 H 6.028056 6.275273 5.392907 6.878551 4.512469 39 O 5.966406 6.380007 2.591071 1.649550 2.544098 40 H 6.591502 6.924083 3.475500 2.254980 3.408198 41 O 5.955490 6.846053 2.667536 1.641538 4.302388 42 H 6.391444 7.361510 2.801280 2.242903 4.407815 11 12 13 14 15 11 C 0.000000 12 C 2.631033 0.000000 13 C 5.366752 5.956175 0.000000 14 C 6.289800 7.185477 1.396584 0.000000 15 C 5.841191 5.822025 1.398426 2.396314 0.000000 16 C 7.433364 8.117163 2.424972 1.389125 2.770517 17 C 7.054528 6.933620 2.427219 2.774286 1.387468 18 C 7.769692 8.007461 2.803257 2.405046 2.402579 19 H 6.311928 7.568972 2.145453 1.083516 3.380023 20 H 5.491434 5.062396 2.153850 3.384719 1.085447 21 H 8.227485 9.087112 3.403275 2.146363 3.853546 22 H 7.606984 7.127289 3.405472 3.857242 2.145383 23 H 8.762499 8.910904 3.886245 3.387250 3.384724 24 H 2.998884 1.096753 6.442640 7.716931 6.363829 25 H 3.625593 1.088790 6.139607 7.407367 5.753504 26 C 1.525946 2.419594 6.756672 7.730141 7.064097 27 C 2.469038 1.518978 6.826877 7.911985 6.826826 28 H 6.729112 6.207734 5.540919 5.981306 4.813008 29 H 4.597674 2.833493 4.894594 6.137488 4.136353 30 H 3.121904 4.278688 3.801298 4.344272 4.193674 31 H 2.172612 3.393404 7.396070 8.243333 7.775070 32 H 2.156289 2.752442 7.331277 8.357277 7.664521 33 H 2.817008 2.153559 6.696428 7.689777 6.639933 34 H 1.091153 3.401195 5.165790 5.901806 5.736967 35 H 1.088479 3.357613 5.438249 6.313403 6.093966 36 H 6.402622 4.997672 5.585871 6.495661 4.539456 37 H 5.430766 5.919870 4.730307 4.919322 4.660952 38 H 3.429507 2.194196 7.873592 8.984612 7.807939 39 O 4.632323 4.937674 2.859813 4.020664 3.308426 40 H 5.589921 5.805438 3.016119 4.041949 3.391430 41 O 4.752620 6.263060 2.772796 3.052734 4.072087 42 H 4.450688 6.229996 3.652722 3.955977 4.912975 16 17 18 19 20 16 C 0.000000 17 C 2.403214 0.000000 18 C 1.387861 1.389018 0.000000 19 H 2.143843 3.857785 3.384984 0.000000 20 H 3.855893 2.136954 3.380684 4.283395 0.000000 21 H 1.083036 3.385267 2.145241 2.467731 4.938922 22 H 3.385777 1.082964 2.147429 4.940746 2.457106 23 H 2.146290 2.146660 1.082989 4.279490 4.273424 24 H 8.728304 7.553168 8.657066 8.049787 5.549809 25 H 8.197995 6.734499 7.902947 7.927991 4.896675 26 C 8.811985 8.229762 9.035965 7.805495 6.584418 27 C 8.844525 7.883327 8.832174 8.189168 6.205086 28 H 5.794719 4.573098 5.112899 6.768414 4.818503 29 H 6.669549 4.883786 6.130125 6.878067 3.251633 30 H 5.132050 5.002411 5.423809 4.550898 4.291049 31 H 9.299147 8.882792 9.589558 8.244369 7.388892 32 H 9.507304 8.900435 9.751358 8.394787 7.119837 33 H 8.508100 7.567023 8.453197 8.009308 6.104870 34 H 6.991155 6.849777 7.411429 5.862746 5.565228 35 H 7.566798 7.382286 8.036759 6.196878 5.795987 36 H 6.539531 4.593910 5.676130 7.393577 4.006794 37 H 5.049821 4.795203 4.989522 5.376282 4.943791 38 H 9.899671 8.839860 9.834715 9.275271 7.123382 39 O 5.168433 4.635049 5.420837 4.277111 3.005457 40 H 5.080502 4.579925 5.305198 4.326439 3.185897 41 O 4.430615 5.187915 5.333047 2.578253 4.437204 42 H 5.333768 6.079220 6.254415 3.396602 5.174565 21 22 23 24 25 21 H 0.000000 22 H 4.281300 0.000000 23 H 2.472434 2.474385 0.000000 24 H 9.711158 7.757703 9.595828 0.000000 25 H 9.204613 6.764004 8.731679 1.759190 0.000000 26 C 9.626983 8.657001 9.988820 2.688630 3.412142 27 C 9.735212 8.128448 9.713972 2.149082 2.193993 28 H 6.470251 4.388558 5.348151 7.236696 5.776101 29 H 7.705343 4.752798 6.859885 3.548943 2.122254 30 H 5.826423 5.618095 6.278488 5.149333 4.680206 31 H 10.041479 9.342167 10.515578 3.737246 4.296538 32 H 10.340800 9.325974 10.736886 2.567182 3.772992 33 H 9.361951 7.786738 9.271625 3.056964 2.512203 34 H 7.700372 7.467157 8.370200 3.968023 4.268357 35 H 8.323889 8.020651 9.073745 3.424772 4.391469 36 H 7.458777 4.124601 6.068873 5.871269 4.243131 37 H 5.584147 5.164254 5.485522 6.943496 5.931080 38 H 10.801552 9.012636 10.694050 2.503282 2.613652 39 O 6.085067 5.264280 6.464091 4.928989 5.294712 40 H 5.962577 5.191077 6.301393 5.763611 6.077817 41 O 4.997360 6.159738 6.376981 6.460151 6.867454 42 H 5.855204 7.030456 7.299522 6.341975 6.958583 26 27 28 29 30 26 C 0.000000 27 C 1.532180 0.000000 28 H 7.262895 6.455031 0.000000 29 H 4.953890 3.921190 4.271966 0.000000 30 H 4.181530 4.295148 4.276776 4.283832 0.000000 31 H 1.090218 2.190125 7.559399 5.773270 4.411377 32 H 1.092539 2.148157 8.230331 5.513944 5.132806 33 H 2.165459 1.095324 5.609225 3.781403 3.776935 34 H 2.191472 3.045179 6.298163 4.924234 2.372958 35 H 2.207671 3.371751 7.603462 5.334690 3.774155 36 H 6.767090 5.659845 2.475092 2.451683 4.935697 37 H 6.195271 5.888957 2.475416 4.936679 2.460426 38 H 2.181517 1.091003 7.174570 4.561634 5.343659 39 O 5.886586 6.095111 7.324040 4.765274 4.918437 40 H 6.842290 7.016257 7.802983 5.368025 5.690874 41 O 6.262106 6.923684 7.711362 6.428215 4.420387 42 H 5.921129 6.768587 8.271093 6.807154 4.626340 31 32 33 34 35 31 H 0.000000 32 H 1.758041 0.000000 33 H 2.466405 3.049465 0.000000 34 H 2.388494 3.024185 3.015071 0.000000 35 H 2.784303 2.381085 3.866187 1.740912 0.000000 36 H 7.348073 7.531330 5.094005 6.380281 7.256014 37 H 6.296253 7.232372 5.044699 4.688492 6.199826 38 H 2.612424 2.433085 1.761059 4.035802 4.224715 39 O 6.773053 6.047240 6.433748 5.002408 4.352390 40 H 7.732516 6.978246 7.343739 5.932395 5.281541 41 O 6.810671 6.587723 7.066963 4.619605 4.283280 42 H 6.413969 6.155025 6.995865 4.358447 3.807918 36 37 38 39 40 36 H 0.000000 37 H 4.280660 0.000000 38 H 6.237578 6.787398 0.000000 39 O 6.510376 6.672192 7.004778 0.000000 40 H 6.961827 7.269704 7.908791 0.959763 0.000000 41 O 7.758448 6.254437 7.955431 2.728477 3.049335 42 H 8.300721 6.678761 7.764337 3.149727 3.581804 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3945656 0.2229245 0.1669551 Leave Link 202 at Wed Mar 7 09:47:03 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 789 basis functions, 1275 primitive gaussians, 894 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 2074.3919684674 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6Disp: Grimme-D3 Dispersion energy= -0.0033254976 Hartrees. Nuclear repulsion after empirical dispersion term = 2074.3886429699 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.200). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 42. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.196300 Eps(inf)= 2.131890 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 42 GePol: Total number of spheres = 42 GePol: Number of exposed spheres = 40 ( 95.24%) GePol: Number of points = 3412 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.62D-08 GePol: Maximum weight of points = 0.20425 GePol: Number of points with low weight = 206 GePol: Fraction of low-weight points (<1% of avg) = 6.04% GePol: Cavity surface area = 382.995 Ang**2 GePol: Cavity volume = 490.133 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0150167611 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 2074.3736262087 Hartrees. Leave Link 301 at Wed Mar 7 09:47:03 2018, MaxMem= 3087007744 cpu: 2.5 (Enter /mnt/data/applications/G09/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45214 LenP2D= 98094. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 789 RedAO= T EigKep= 6.44D-06 NBF= 789 NBsUse= 789 1.00D-06 EigRej= -1.00D+00 NBFU= 789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 875 877 877 877 879 MxSgAt= 42 MxSgA2= 42. Leave Link 302 at Wed Mar 7 09:47:06 2018, MaxMem= 3087007744 cpu: 34.0 (Enter /mnt/data/applications/G09/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 7 09:47:07 2018, MaxMem= 3087007744 cpu: 4.0 (Enter /mnt/data/applications/G09/g09/l401.exe) Initial guess from the checkpoint file: "IRC9ar_Catphensil_m062xdef2tzvp_373tol.chk" B after Tr= 0.000004 -0.000059 0.000030 Rot= 1.000000 0.000002 0.000012 -0.000029 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 7.01D-02 ExpMax= 5.24D+04 ExpMxC= 1.79D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1478.46646336547 Leave Link 401 at Wed Mar 7 09:47:15 2018, MaxMem= 3087007744 cpu: 100.0 (Enter /mnt/data/applications/G09/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2419826 IEndB= 2419826 NGot= 3087007744 MDV= 3085392273 LenX= 3085392273 LenY= 3084592143 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 34925232. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1801. Iteration 1 A*A^-1 deviation from orthogonality is 6.81D-15 for 1443 1196. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2346. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-13 for 1524 1443. E= -1479.00903921853 DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1479.00903921853 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.24D-03 OVMax= 5.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 E= -1479.00905249639 Delta-E= -0.000013277860 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1479.00905249639 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-01 0.107D+01 Coeff: -0.738D-01 0.107D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.23D-04 DE=-1.33D-05 OVMax= 3.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 1.00D+00 1.08D+00 E= -1479.00905302448 Delta-E= -0.000000528092 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1479.00905302448 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.525D+00 0.534D+00 Coeff: -0.584D-01 0.525D+00 0.534D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=4.46D-05 DE=-5.28D-07 OVMax= 1.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.16D-07 CP: 1.00D+00 1.09D+00 6.91D-01 E= -1479.00905328959 Delta-E= -0.000000265114 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1479.00905328959 IErMin= 4 ErrMin= 5.20D-06 ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-02-0.576D-01 0.177D+00 0.884D+00 Coeff: -0.343D-02-0.576D-01 0.177D+00 0.884D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.09D-05 DE=-2.65D-07 OVMax= 4.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 1.00D+00 1.09D+00 8.25D-01 9.58D-01 E= -1479.00905331487 Delta-E= -0.000000025278 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1479.00905331487 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.668D-01 0.472D-01 0.429D+00 0.588D+00 Coeff: 0.257D-02-0.668D-01 0.472D-01 0.429D+00 0.588D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=4.17D-06 DE=-2.53D-08 OVMax= 1.49D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.25D-08 CP: 1.00D+00 1.09D+00 8.34D-01 1.02D+00 7.90D-01 E= -1479.00905331805 Delta-E= -0.000000003175 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1479.00905331805 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.167D-01-0.305D-02 0.516D-01 0.197D+00 0.770D+00 Coeff: 0.123D-02-0.167D-01-0.305D-02 0.516D-01 0.197D+00 0.770D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.29D-06 DE=-3.18D-09 OVMax= 3.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.40D-08 CP: 1.00D+00 1.09D+00 8.40D-01 1.02D+00 8.34D-01 CP: 9.52D-01 E= -1479.00905331839 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1479.00905331839 IErMin= 7 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03 0.142D-02-0.760D-02-0.332D-01 0.122D-01 0.331D+00 Coeff-Com: 0.696D+00 Coeff: 0.198D-03 0.142D-02-0.760D-02-0.332D-01 0.122D-01 0.331D+00 Coeff: 0.696D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=5.84D-07 DE=-3.47D-10 OVMax= 2.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 1.00D+00 1.09D+00 8.40D-01 1.03D+00 8.54D-01 CP: 1.05D+00 8.27D-01 E= -1479.00905331834 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1479.00905331839 IErMin= 8 ErrMin= 8.44D-08 ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.259D-02-0.312D-02-0.209D-01-0.164D-01 0.547D-01 Coeff-Com: 0.304D+00 0.679D+00 Coeff: -0.560D-04 0.259D-02-0.312D-02-0.209D-01-0.164D-01 0.547D-01 Coeff: 0.304D+00 0.679D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=1.74D-07 DE= 5.00D-11 OVMax= 8.00D-07 Error on total polarization charges = 0.00925 SCF Done: E(RM062X) = -1479.00905332 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0036 KE= 1.473737200727D+03 PE=-7.628346410072D+03 EE= 2.601226529817D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -9.42 (included in total energy above) Leave Link 502 at Wed Mar 7 10:03:51 2018, MaxMem= 3087007744 cpu: 11890.0 (Enter /mnt/data/applications/G09/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Mar 7 10:03:51 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 789 NBasis= 789 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 789 NOA= 85 NOB= 85 NVA= 704 NVB= 704 **** Warning!!: The largest alpha MO coefficient is 0.38579720D+02 Leave Link 801 at Wed Mar 7 10:03:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1101.exe) Leave Link 1101 at Wed Mar 7 10:03:51 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Mar 7 10:03:52 2018, MaxMem= 3087007744 cpu: 3.5 (Enter /mnt/data/applications/G09/g09/l1110.exe) Leave Link 1110 at Wed Mar 7 10:03:52 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l1002.exe) Minotr: Closed shell wavefunction. Leave Link 1002 at Wed Mar 7 10:03:52 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 51040 NPrTT= 157633 LenC2= 45214 LenP2D= 98094. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 352 Leave Link 701 at Wed Mar 7 10:04:14 2018, MaxMem= 3087007744 cpu: 263.5 (Enter /mnt/data/applications/G09/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 7 10:04:14 2018, MaxMem= 3087007744 cpu: 0.5 (Enter /mnt/data/applications/G09/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2147 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Mar 7 10:09:12 2018, MaxMem= 3087007744 cpu: 3567.5 (Enter /mnt/data/applications/G09/g09/l716.exe) Dipole = 7.13470537D-01-1.79319433D-01 1.88324295D-01 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002178 -0.000059319 -0.000088898 2 6 -0.000052639 0.000031315 -0.000034933 3 6 -0.000116074 0.000079087 -0.000048318 4 6 -0.000038390 0.000027114 -0.000024337 5 6 -0.000163042 0.000126324 -0.000051308 6 6 -0.000079223 0.000074394 -0.000022787 7 6 -0.000139748 0.000121760 -0.000036221 8 8 -0.000003233 -0.000022087 -0.000099990 9 14 0.000057258 0.000041597 -0.000009126 10 1 0.000001715 -0.000003352 -0.000005997 11 6 0.000014566 -0.000036531 -0.000001307 12 6 0.000007682 -0.000034160 0.000022375 13 6 0.000061576 -0.000036008 0.000027590 14 6 0.000073665 -0.000061028 0.000030912 15 6 0.000061193 -0.000046361 0.000037650 16 6 0.000085749 -0.000095737 0.000043414 17 6 0.000074112 -0.000081160 0.000049512 18 6 0.000083467 -0.000104278 0.000054770 19 1 0.000005930 -0.000004091 0.000002052 20 1 0.000002849 -0.000001987 0.000003266 21 1 0.000008012 -0.000009367 0.000003686 22 1 0.000005906 -0.000007589 0.000004651 23 1 0.000007785 -0.000010754 0.000005398 24 1 0.000003657 -0.000003447 0.000002497 25 1 -0.000001527 -0.000002902 0.000002926 26 6 0.000019061 -0.000041458 0.000035004 27 6 -0.000000521 -0.000037120 0.000049086 28 1 -0.000014310 0.000013245 -0.000003335 29 1 -0.000010706 0.000007220 -0.000004879 30 1 0.000000187 0.000001297 -0.000000347 31 1 0.000001317 -0.000003577 0.000003776 32 1 0.000003580 -0.000004249 0.000003561 33 1 -0.000002490 -0.000002137 0.000004177 34 1 0.000000108 -0.000001928 -0.000000076 35 1 0.000002885 -0.000004441 -0.000001143 36 1 -0.000014756 0.000015778 -0.000003609 37 1 -0.000005016 0.000006881 -0.000001584 38 1 0.000000494 -0.000003658 0.000006434 39 8 0.000060871 0.000059149 0.000063883 40 1 0.000006737 0.000000397 0.000004604 41 8 -0.000004016 0.000105431 -0.000026321 42 1 -0.000002493 0.000007739 0.000003292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163042 RMS 0.000045659 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Wed Mar 7 10:09:12 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l123.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt351 Step number 1 out of a maximum of 300 Point Number: 351 Path Number: 1 CURRENT STRUCTURE Cartesian Coordinates (Ang): --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 15 1.454599 -0.356024 -1.333132 2 6 1.446188 -0.348245 0.495311 3 6 2.128826 0.630800 1.212992 4 6 0.745693 -1.330030 1.193526 5 6 2.113917 0.627045 2.601480 6 6 0.757853 -1.352992 2.579927 7 6 1.440228 -0.372617 3.287470 8 8 -0.332351 -0.565276 -1.349349 9 14 -1.610489 0.405257 -1.311783 10 1 1.220935 0.879753 -1.952282 11 6 1.534545 -2.007295 -2.159322 12 6 3.336144 -0.193522 -1.537384 13 6 -2.195335 0.893415 0.385458 14 6 -3.387770 0.405626 0.924541 15 6 -1.433086 1.771214 1.162658 16 6 -3.805867 0.781189 2.194901 17 6 -1.843269 2.147452 2.433588 18 6 -3.033363 1.651877 2.950745 19 1 -3.996730 -0.270877 0.336732 20 1 -0.501716 2.167225 0.770332 21 1 -4.735552 0.395685 2.594947 22 1 -1.236320 2.825411 3.020780 23 1 -3.358056 1.945849 3.941209 24 1 3.505905 0.220512 -2.538695 25 1 3.809493 0.480799 -0.825558 26 6 2.980126 -2.413977 -2.430281 27 6 3.875027 -1.612510 -1.479293 28 1 1.437654 -0.382261 4.369906 29 1 2.661353 1.417384 0.693831 30 1 0.172268 -2.068826 0.649005 31 1 3.115502 -3.489488 -2.313990 32 1 3.248105 -2.162110 -3.459063 33 1 3.781897 -2.004631 -0.460812 34 1 1.026744 -2.689723 -1.475915 35 1 0.911458 -1.955755 -3.050328 36 1 2.634065 1.405222 3.145332 37 1 0.218851 -2.128814 3.108259 38 1 4.926033 -1.688974 -1.761828 39 8 -1.158429 1.761748 -2.134334 40 1 -1.772402 2.499432 -2.132242 41 8 -2.908384 -0.327310 -1.999870 42 1 -2.733566 -0.894526 -2.753961 --------------------------------------------------------------------- CHANGE IN THE REACTION COORDINATE = 0.10684 NET REACTION COORDINATE UP TO THIS POINT = 38.94599 # OF POINTS ALONG THE PATH = 351 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001494 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1478.981027 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02803 -38.94599 2 -0.02801 -38.83915 3 -0.02799 -38.73155 4 -0.02797 -38.62479 5 -0.02796 -38.51512 6 -0.02794 -38.40439 7 -0.02792 -38.29312 8 -0.02790 -38.18177 9 -0.02788 -38.07043 10 -0.02785 -37.95956 11 -0.02783 -37.84936 12 -0.02781 -37.74056 13 -0.02779 -37.63031 14 -0.02777 -37.51913 15 -0.02775 -37.40766 16 -0.02773 -37.29616 17 -0.02771 -37.18465 18 -0.02768 -37.07314 19 -0.02766 -36.96162 20 -0.02763 -36.85011 21 -0.02760 -36.73860 22 -0.02758 -36.62709 23 -0.02755 -36.51558 24 -0.02752 -36.40406 25 -0.02750 -36.29255 26 -0.02747 -36.18104 27 -0.02744 -36.06953 28 -0.02742 -35.95801 29 -0.02739 -35.84650 30 -0.02736 -35.73499 31 -0.02733 -35.62348 32 -0.02730 -35.51197 33 -0.02728 -35.40046 34 -0.02725 -35.28895 35 -0.02722 -35.17743 36 -0.02719 -35.06592 37 -0.02715 -34.95441 38 -0.02712 -34.84290 39 -0.02709 -34.73139 40 -0.02706 -34.61987 41 -0.02703 -34.50836 42 -0.02700 -34.39685 43 -0.02696 -34.28534 44 -0.02693 -34.17383 45 -0.02690 -34.06233 46 -0.02687 -33.95082 47 -0.02684 -33.83931 48 -0.02681 -33.72780 49 -0.02677 -33.61629 50 -0.02674 -33.50478 51 -0.02671 -33.39327 52 -0.02668 -33.28617 53 -0.02665 -33.17758 54 -0.02661 -33.07540 55 -0.02659 -32.96753 56 -0.02656 -32.86211 57 -0.02653 -32.75448 58 -0.02650 -32.65037 59 -0.02647 -32.54156 60 -0.02644 -32.43531 61 -0.02640 -32.32841 62 -0.02637 -32.22080 63 -0.02634 -32.11047 64 -0.02631 -31.99927 65 -0.02627 -31.88783 66 -0.02623 -31.77633 67 -0.02620 -31.66482 68 -0.02616 -31.55331 69 -0.02612 -31.44180 70 -0.02609 -31.33029 71 -0.02605 -31.21878 72 -0.02601 -31.10727 73 -0.02598 -30.99576 74 -0.02594 -30.88425 75 -0.02590 -30.77274 76 -0.02587 -30.66123 77 -0.02583 -30.54972 78 -0.02580 -30.43821 79 -0.02576 -30.32670 80 -0.02573 -30.21519 81 -0.02569 -30.10369 82 -0.02566 -29.99218 83 -0.02562 -29.88067 84 -0.02559 -29.76916 85 -0.02555 -29.65765 86 -0.02552 -29.54615 87 -0.02548 -29.43464 88 -0.02545 -29.32313 89 -0.02541 -29.21162 90 -0.02538 -29.10012 91 -0.02535 -28.98861 92 -0.02532 -28.87710 93 -0.02529 -28.76560 94 -0.02526 -28.65409 95 -0.02523 -28.54258 96 -0.02520 -28.43108 97 -0.02517 -28.31957 98 -0.02513 -28.20806 99 -0.02510 -28.09656 100 -0.02507 -27.98505 101 -0.02505 -27.87355 102 -0.02501 -27.76695 103 -0.02498 -27.66560 104 -0.02496 -27.55766 105 -0.02493 -27.45515 106 -0.02491 -27.34685 107 -0.02488 -27.23839 108 -0.02486 -27.12796 109 -0.02483 -27.01962 110 -0.02480 -26.91253 111 -0.02477 -26.80718 112 -0.02475 -26.69853 113 -0.02473 -26.58811 114 -0.02470 -26.47694 115 -0.02468 -26.36574 116 -0.02465 -26.25487 117 -0.02462 -26.14465 118 -0.02460 -26.03430 119 -0.02458 -25.92329 120 -0.02455 -25.81193 121 -0.02453 -25.70047 122 -0.02451 -25.58898 123 -0.02448 -25.47748 124 -0.02446 -25.36598 125 -0.02444 -25.25448 126 -0.02442 -25.14298 127 -0.02440 -25.03149 128 -0.02438 -24.91999 129 -0.02436 -24.80849 130 -0.02434 -24.69700 131 -0.02432 -24.58550 132 -0.02430 -24.47400 133 -0.02428 -24.36251 134 -0.02426 -24.25101 135 -0.02424 -24.13952 136 -0.02423 -24.02802 137 -0.02421 -23.91653 138 -0.02419 -23.80504 139 -0.02417 -23.69354 140 -0.02415 -23.58204 141 -0.02414 -23.47054 142 -0.02412 -23.35904 143 -0.02410 -23.24754 144 -0.02408 -23.13604 145 -0.02407 -23.02454 146 -0.02405 -22.91303 147 -0.02403 -22.80153 148 -0.02401 -22.69002 149 -0.02400 -22.57852 150 -0.02398 -22.46701 151 -0.02396 -22.35550 152 -0.02394 -22.24755 153 -0.02392 -22.14100 154 -0.02390 -22.03412 155 -0.02389 -21.92696 156 -0.02387 -21.81935 157 -0.02385 -21.71082 158 -0.02383 -21.60124 159 -0.02381 -21.49129 160 -0.02379 -21.38242 161 -0.02377 -21.27602 162 -0.02375 -21.17094 163 -0.02374 -21.06353 164 -0.02372 -20.95369 165 -0.02370 -20.84267 166 -0.02368 -20.73130 167 -0.02366 -20.61984 168 -0.02364 -20.50836 169 -0.02362 -20.39687 170 -0.02360 -20.28538 171 -0.02358 -20.17389 172 -0.02356 -20.06240 173 -0.02353 -19.95090 174 -0.02351 -19.83941 175 -0.02349 -19.72792 176 -0.02347 -19.61643 177 -0.02345 -19.50493 178 -0.02343 -19.39344 179 -0.02340 -19.28195 180 -0.02338 -19.17045 181 -0.02336 -19.05896 182 -0.02334 -18.94747 183 -0.02332 -18.83598 184 -0.02330 -18.72448 185 -0.02328 -18.61299 186 -0.02326 -18.50150 187 -0.02324 -18.39001 188 -0.02322 -18.27852 189 -0.02320 -18.16703 190 -0.02318 -18.05554 191 -0.02316 -17.94405 192 -0.02315 -17.83255 193 -0.02313 -17.72106 194 -0.02311 -17.60957 195 -0.02309 -17.49808 196 -0.02307 -17.38659 197 -0.02305 -17.27510 198 -0.02303 -17.16360 199 -0.02301 -17.05211 200 -0.02298 -16.94061 201 -0.02296 -16.82911 202 -0.02293 -16.71801 203 -0.02290 -16.60662 204 -0.02287 -16.49515 205 -0.02284 -16.38365 206 -0.02281 -16.27215 207 -0.02278 -16.16065 208 -0.02274 -16.04914 209 -0.02270 -15.93764 210 -0.02266 -15.82613 211 -0.02262 -15.71463 212 -0.02258 -15.60312 213 -0.02253 -15.49162 214 -0.02248 -15.38012 215 -0.02243 -15.26862 216 -0.02237 -15.15712 217 -0.02232 -15.04562 218 -0.02225 -14.93413 219 -0.02219 -14.82263 220 -0.02212 -14.71114 221 -0.02204 -14.59965 222 -0.02196 -14.48815 223 -0.02187 -14.37666 224 -0.02177 -14.26516 225 -0.02167 -14.15366 226 -0.02156 -14.04215 227 -0.02143 -13.93065 228 -0.02130 -13.81915 229 -0.02116 -13.70764 230 -0.02101 -13.59613 231 -0.02085 -13.48462 232 -0.02068 -13.37311 233 -0.02050 -13.26160 234 -0.02031 -13.15009 235 -0.02011 -13.03857 236 -0.01990 -12.92706 237 -0.01968 -12.81555 238 -0.01945 -12.70403 239 -0.01921 -12.59252 240 -0.01896 -12.48101 241 -0.01871 -12.36949 242 -0.01845 -12.25798 243 -0.01818 -12.14646 244 -0.01791 -12.03495 245 -0.01763 -11.92344 246 -0.01734 -11.81192 247 -0.01706 -11.70041 248 -0.01677 -11.58889 249 -0.01647 -11.47738 250 -0.01617 -11.36586 251 -0.01587 -11.25435 252 -0.01557 -11.14284 253 -0.01527 -11.03132 254 -0.01497 -10.91981 255 -0.01466 -10.80829 256 -0.01436 -10.69678 257 -0.01406 -10.58526 258 -0.01376 -10.47375 259 -0.01346 -10.36224 260 -0.01316 -10.25072 261 -0.01286 -10.13921 262 -0.01257 -10.02769 263 -0.01228 -9.91618 264 -0.01199 -9.80467 265 -0.01170 -9.69315 266 -0.01142 -9.58164 267 -0.01114 -9.47012 268 -0.01087 -9.35861 269 -0.01059 -9.24710 270 -0.01033 -9.13558 271 -0.01006 -9.02407 272 -0.00981 -8.91256 273 -0.00955 -8.80104 274 -0.00930 -8.68953 275 -0.00906 -8.57801 276 -0.00882 -8.46650 277 -0.00859 -8.35499 278 -0.00836 -8.24347 279 -0.00814 -8.13196 280 -0.00793 -8.02045 281 -0.00772 -7.90893 282 -0.00752 -7.79742 283 -0.00732 -7.68591 284 -0.00713 -7.57439 285 -0.00695 -7.46288 286 -0.00677 -7.35137 287 -0.00660 -7.23986 288 -0.00644 -7.12834 289 -0.00628 -7.01683 290 -0.00612 -6.90532 291 -0.00597 -6.79380 292 -0.00583 -6.68229 293 -0.00570 -6.57078 294 -0.00556 -6.45927 295 -0.00544 -6.34775 296 -0.00531 -6.23624 297 -0.00519 -6.12473 298 -0.00508 -6.01322 299 -0.00496 -5.90171 300 -0.00485 -5.79019 301 -0.00474 -5.67868 302 -0.00464 -5.56745 303 -0.00453 -5.45702 304 -0.00443 -5.34683 305 -0.00433 -5.23682 306 -0.00424 -5.12576 307 -0.00414 -5.01441 308 -0.00404 -4.90293 309 -0.00395 -4.79143 310 -0.00385 -4.67992 311 -0.00376 -4.56841 312 -0.00366 -4.45690 313 -0.00357 -4.34539 314 -0.00348 -4.23388 315 -0.00338 -4.12237 316 -0.00329 -4.01086 317 -0.00320 -3.89936 318 -0.00310 -3.78786 319 -0.00301 -3.67637 320 -0.00291 -3.56489 321 -0.00282 -3.45347 322 -0.00272 -3.34208 323 -0.00263 -3.23095 324 -0.00253 -3.12001 325 -0.00243 -3.00953 326 -0.00233 -2.89852 327 -0.00223 -2.78723 328 -0.00213 -2.67577 329 -0.00203 -2.56428 330 -0.00193 -2.45277 331 -0.00183 -2.34126 332 -0.00173 -2.22975 333 -0.00163 -2.11824 334 -0.00153 -2.00673 335 -0.00143 -1.89521 336 -0.00133 -1.78370 337 -0.00123 -1.67219 338 -0.00113 -1.56068 339 -0.00103 -1.44917 340 -0.00094 -1.33766 341 -0.00084 -1.22615 342 -0.00075 -1.11464 343 -0.00066 -1.00314 344 -0.00057 -0.89163 345 -0.00048 -0.78012 346 -0.00040 -0.66862 347 -0.00031 -0.55712 348 -0.00024 -0.44564 349 -0.00016 -0.33417 350 -0.00009 -0.22294 351 -0.00003 -0.11154 352 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 351 Total number of gradient calculations: 352 Total number of Hessian calculations: 8 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 123 at Wed Mar 7 10:09:12 2018, MaxMem= 3087007744 cpu: 1.0 (Enter /mnt/data/applications/G09/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.454599 -0.356024 -1.333132 2 6 0 1.446188 -0.348245 0.495311 3 6 0 2.128826 0.630800 1.212992 4 6 0 0.745693 -1.330030 1.193526 5 6 0 2.113917 0.627045 2.601480 6 6 0 0.757853 -1.352992 2.579927 7 6 0 1.440228 -0.372617 3.287470 8 8 0 -0.332351 -0.565276 -1.349349 9 14 0 -1.610489 0.405257 -1.311783 10 1 0 1.220935 0.879753 -1.952282 11 6 0 1.534545 -2.007295 -2.159322 12 6 0 3.336144 -0.193522 -1.537384 13 6 0 -2.195335 0.893415 0.385458 14 6 0 -3.387770 0.405626 0.924541 15 6 0 -1.433086 1.771214 1.162658 16 6 0 -3.805867 0.781189 2.194901 17 6 0 -1.843269 2.147452 2.433588 18 6 0 -3.033363 1.651877 2.950745 19 1 0 -3.996730 -0.270877 0.336732 20 1 0 -0.501716 2.167225 0.770332 21 1 0 -4.735552 0.395685 2.594947 22 1 0 -1.236320 2.825411 3.020780 23 1 0 -3.358056 1.945849 3.941209 24 1 0 3.505905 0.220512 -2.538695 25 1 0 3.809493 0.480799 -0.825558 26 6 0 2.980126 -2.413977 -2.430281 27 6 0 3.875027 -1.612510 -1.479293 28 1 0 1.437654 -0.382261 4.369906 29 1 0 2.661353 1.417384 0.693831 30 1 0 0.172268 -2.068826 0.649005 31 1 0 3.115502 -3.489488 -2.313990 32 1 0 3.248105 -2.162110 -3.459063 33 1 0 3.781897 -2.004631 -0.460812 34 1 0 1.026744 -2.689723 -1.475915 35 1 0 0.911458 -1.955755 -3.050328 36 1 0 2.634065 1.405222 3.145332 37 1 0 0.218851 -2.128814 3.108259 38 1 0 4.926033 -1.688974 -1.761828 39 8 0 -1.158429 1.761748 -2.134334 40 1 0 -1.772402 2.499432 -2.132242 41 8 0 -2.908384 -0.327310 -1.999870 42 1 0 -2.733566 -0.894526 -2.753961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828479 0.000000 3 C 2.812677 1.392692 0.000000 4 C 2.799149 1.393592 2.399644 0.000000 5 C 4.108807 2.415161 1.388573 2.772095 0.000000 6 C 4.097736 2.414321 2.771915 1.386645 2.399984 7 C 4.620654 2.792272 2.405093 2.404916 1.386998 8 O 1.799234 2.571590 3.748811 2.865875 4.797386 9 Si 3.158286 3.629963 4.517504 3.852192 5.406849 10 H 1.401817 2.747623 3.302303 3.873642 4.647368 11 C 1.848155 3.131665 4.322640 3.510351 5.471805 12 C 1.899563 2.779878 3.114754 3.931915 4.392876 13 C 4.223348 3.848958 4.410459 3.774430 4.852974 14 C 5.396826 4.911182 5.528719 4.491143 5.755841 15 C 4.369535 3.636987 3.740360 3.790216 3.995067 16 C 6.435276 5.634564 6.017253 5.116316 5.935731 17 C 5.597455 4.561354 4.423530 4.509251 4.242540 18 C 6.521125 5.485985 5.541713 5.124534 5.259920 19 H 5.701989 5.445777 6.253262 4.934214 6.578400 20 H 3.823417 3.193362 3.078360 3.737100 3.544967 21 H 7.369725 6.570831 7.006052 5.914906 6.853379 22 H 6.026535 4.862709 4.405522 4.953274 4.028984 23 H 7.501930 6.341755 6.267248 5.926373 5.785898 24 H 2.448189 3.710945 4.017442 4.894121 5.340814 25 H 2.550182 2.831470 2.646286 4.091781 3.826350 26 C 2.786779 3.896062 4.823777 4.393132 5.942790 27 C 2.731042 3.375897 3.915361 4.125104 4.976929 28 H 5.703124 3.874754 3.386756 3.386217 2.145545 29 H 2.951239 2.152553 1.082510 3.386404 2.136223 30 H 2.916664 2.146367 3.381447 1.082192 3.853554 31 H 3.679576 4.532791 5.512705 4.752045 6.489289 32 H 3.316352 4.708936 5.557088 5.347991 6.767270 33 H 2.982476 3.018828 3.532671 3.522848 4.368697 34 H 2.376888 3.089367 4.412560 3.008932 5.367313 35 H 2.408921 3.929577 5.133044 4.292937 6.329273 36 H 4.954772 3.392390 2.142179 3.854491 1.082538 37 H 4.939212 3.391796 3.854285 2.140519 3.382730 38 H 3.743179 4.359077 4.696304 5.132076 5.684224 39 O 3.457571 4.260415 4.825938 4.925385 5.867174 40 H 4.382435 5.037124 5.468268 5.662712 6.404485 41 O 4.413727 5.018831 6.050945 4.955350 6.877988 42 H 4.455274 5.322268 6.458033 5.279920 7.382006 6 7 8 9 10 6 C 0.000000 7 C 1.388304 0.000000 8 O 4.153102 4.967821 0.000000 9 Si 4.883226 5.573607 1.605298 0.000000 10 H 5.073512 5.391802 2.205524 2.941488 0.000000 11 C 4.846839 5.687584 2.494149 4.053390 2.911402 12 C 4.994418 5.187079 3.692075 4.987847 2.407939 13 C 4.310842 4.820978 2.933947 1.860369 4.139580 14 C 4.797836 5.431267 3.930497 2.856549 5.453537 15 C 4.070568 4.167346 3.602913 2.831991 4.188244 16 C 5.052772 5.481467 5.141983 4.154256 6.517483 17 C 4.363526 4.226253 4.894116 4.137298 5.498387 18 C 4.851810 4.921888 5.540942 4.663451 6.537194 19 H 5.367397 6.186899 4.044404 2.978070 5.812707 20 H 4.153683 4.069143 3.462412 2.944337 3.469545 21 H 5.765032 6.261800 5.989082 5.002865 7.509418 22 H 4.650820 4.178806 5.604636 4.976772 5.878354 23 H 5.447582 5.369003 6.591711 5.746420 7.539030 24 H 6.018970 6.209913 4.094413 5.264688 2.449401 25 H 4.926726 4.822731 4.303894 5.442273 2.851193 26 C 5.582685 6.263475 3.944441 5.502078 3.764557 27 C 5.124587 5.494325 4.337697 5.847249 3.671416 28 H 2.146736 1.082482 5.989682 6.495611 6.450559 29 H 3.854304 3.379676 4.131319 4.826544 3.060354 30 H 2.140979 3.383245 2.551219 3.625465 4.069461 31 H 5.837256 6.625541 4.622688 6.205518 4.776032 32 H 6.582205 7.210160 4.452015 5.899841 3.953825 33 H 4.337692 4.711317 4.448402 5.967373 4.135539 34 H 4.278903 5.313172 2.525160 4.069501 3.606355 35 H 5.664511 6.553900 2.524643 3.867445 3.056400 36 H 3.383431 2.146197 5.734514 6.235547 5.315894 37 H 1.082385 2.146651 4.755916 5.413388 5.971995 38 H 6.028056 6.275273 5.392907 6.878551 4.512469 39 O 5.966406 6.380007 2.591071 1.649550 2.544098 40 H 6.591502 6.924083 3.475500 2.254980 3.408198 41 O 5.955490 6.846053 2.667536 1.641538 4.302388 42 H 6.391444 7.361510 2.801280 2.242903 4.407815 11 12 13 14 15 11 C 0.000000 12 C 2.631033 0.000000 13 C 5.366752 5.956175 0.000000 14 C 6.289800 7.185477 1.396584 0.000000 15 C 5.841191 5.822025 1.398426 2.396314 0.000000 16 C 7.433364 8.117163 2.424972 1.389125 2.770517 17 C 7.054528 6.933620 2.427219 2.774286 1.387468 18 C 7.769692 8.007461 2.803257 2.405046 2.402579 19 H 6.311928 7.568972 2.145453 1.083516 3.380023 20 H 5.491434 5.062396 2.153850 3.384719 1.085447 21 H 8.227485 9.087112 3.403275 2.146363 3.853546 22 H 7.606984 7.127289 3.405472 3.857242 2.145383 23 H 8.762499 8.910904 3.886245 3.387250 3.384724 24 H 2.998884 1.096753 6.442640 7.716931 6.363829 25 H 3.625593 1.088790 6.139607 7.407367 5.753504 26 C 1.525946 2.419594 6.756672 7.730141 7.064097 27 C 2.469038 1.518978 6.826877 7.911985 6.826826 28 H 6.729112 6.207734 5.540919 5.981306 4.813008 29 H 4.597674 2.833493 4.894594 6.137488 4.136353 30 H 3.121904 4.278688 3.801298 4.344272 4.193674 31 H 2.172612 3.393404 7.396070 8.243333 7.775070 32 H 2.156289 2.752442 7.331277 8.357277 7.664521 33 H 2.817008 2.153559 6.696428 7.689777 6.639933 34 H 1.091153 3.401195 5.165790 5.901806 5.736967 35 H 1.088479 3.357613 5.438249 6.313403 6.093966 36 H 6.402622 4.997672 5.585871 6.495661 4.539456 37 H 5.430766 5.919870 4.730307 4.919322 4.660952 38 H 3.429507 2.194196 7.873592 8.984612 7.807939 39 O 4.632323 4.937674 2.859813 4.020664 3.308426 40 H 5.589921 5.805438 3.016119 4.041949 3.391430 41 O 4.752620 6.263060 2.772796 3.052734 4.072087 42 H 4.450688 6.229996 3.652722 3.955977 4.912975 16 17 18 19 20 16 C 0.000000 17 C 2.403214 0.000000 18 C 1.387861 1.389018 0.000000 19 H 2.143843 3.857785 3.384984 0.000000 20 H 3.855893 2.136954 3.380684 4.283395 0.000000 21 H 1.083036 3.385267 2.145241 2.467731 4.938922 22 H 3.385777 1.082964 2.147429 4.940746 2.457106 23 H 2.146290 2.146660 1.082989 4.279490 4.273424 24 H 8.728304 7.553168 8.657066 8.049787 5.549809 25 H 8.197995 6.734499 7.902947 7.927991 4.896675 26 C 8.811985 8.229762 9.035965 7.805495 6.584418 27 C 8.844525 7.883327 8.832174 8.189168 6.205086 28 H 5.794719 4.573098 5.112899 6.768414 4.818503 29 H 6.669549 4.883786 6.130125 6.878067 3.251633 30 H 5.132050 5.002411 5.423809 4.550898 4.291049 31 H 9.299147 8.882792 9.589558 8.244369 7.388892 32 H 9.507304 8.900435 9.751358 8.394787 7.119837 33 H 8.508100 7.567023 8.453197 8.009308 6.104870 34 H 6.991155 6.849777 7.411429 5.862746 5.565228 35 H 7.566798 7.382286 8.036759 6.196878 5.795987 36 H 6.539531 4.593910 5.676130 7.393577 4.006794 37 H 5.049821 4.795203 4.989522 5.376282 4.943791 38 H 9.899671 8.839860 9.834715 9.275271 7.123382 39 O 5.168433 4.635049 5.420837 4.277111 3.005457 40 H 5.080502 4.579925 5.305198 4.326439 3.185897 41 O 4.430615 5.187915 5.333047 2.578253 4.437204 42 H 5.333768 6.079220 6.254415 3.396602 5.174565 21 22 23 24 25 21 H 0.000000 22 H 4.281300 0.000000 23 H 2.472434 2.474385 0.000000 24 H 9.711158 7.757703 9.595828 0.000000 25 H 9.204613 6.764004 8.731679 1.759190 0.000000 26 C 9.626983 8.657001 9.988820 2.688630 3.412142 27 C 9.735212 8.128448 9.713972 2.149082 2.193993 28 H 6.470251 4.388558 5.348151 7.236696 5.776101 29 H 7.705343 4.752798 6.859885 3.548943 2.122254 30 H 5.826423 5.618095 6.278488 5.149333 4.680206 31 H 10.041479 9.342167 10.515578 3.737246 4.296538 32 H 10.340800 9.325974 10.736886 2.567182 3.772992 33 H 9.361951 7.786738 9.271625 3.056964 2.512203 34 H 7.700372 7.467157 8.370200 3.968023 4.268357 35 H 8.323889 8.020651 9.073745 3.424772 4.391469 36 H 7.458777 4.124601 6.068873 5.871269 4.243131 37 H 5.584147 5.164254 5.485522 6.943496 5.931080 38 H 10.801552 9.012636 10.694050 2.503282 2.613652 39 O 6.085067 5.264280 6.464091 4.928989 5.294712 40 H 5.962577 5.191077 6.301393 5.763611 6.077817 41 O 4.997360 6.159738 6.376981 6.460151 6.867454 42 H 5.855204 7.030456 7.299522 6.341975 6.958583 26 27 28 29 30 26 C 0.000000 27 C 1.532180 0.000000 28 H 7.262895 6.455031 0.000000 29 H 4.953890 3.921190 4.271966 0.000000 30 H 4.181530 4.295148 4.276776 4.283832 0.000000 31 H 1.090218 2.190125 7.559399 5.773270 4.411377 32 H 1.092539 2.148157 8.230331 5.513944 5.132806 33 H 2.165459 1.095324 5.609225 3.781403 3.776935 34 H 2.191472 3.045179 6.298163 4.924234 2.372958 35 H 2.207671 3.371751 7.603462 5.334690 3.774155 36 H 6.767090 5.659845 2.475092 2.451683 4.935697 37 H 6.195271 5.888957 2.475416 4.936679 2.460426 38 H 2.181517 1.091003 7.174570 4.561634 5.343659 39 O 5.886586 6.095111 7.324040 4.765274 4.918437 40 H 6.842290 7.016257 7.802983 5.368025 5.690874 41 O 6.262106 6.923684 7.711362 6.428215 4.420387 42 H 5.921129 6.768587 8.271093 6.807154 4.626340 31 32 33 34 35 31 H 0.000000 32 H 1.758041 0.000000 33 H 2.466405 3.049465 0.000000 34 H 2.388494 3.024185 3.015071 0.000000 35 H 2.784303 2.381085 3.866187 1.740912 0.000000 36 H 7.348073 7.531330 5.094005 6.380281 7.256014 37 H 6.296253 7.232372 5.044699 4.688492 6.199826 38 H 2.612424 2.433085 1.761059 4.035802 4.224715 39 O 6.773053 6.047240 6.433748 5.002408 4.352390 40 H 7.732516 6.978246 7.343739 5.932395 5.281541 41 O 6.810671 6.587723 7.066963 4.619605 4.283280 42 H 6.413969 6.155025 6.995865 4.358447 3.807918 36 37 38 39 40 36 H 0.000000 37 H 4.280660 0.000000 38 H 6.237578 6.787398 0.000000 39 O 6.510376 6.672192 7.004778 0.000000 40 H 6.961827 7.269704 7.908791 0.959763 0.000000 41 O 7.758448 6.254437 7.955431 2.728477 3.049335 42 H 8.300721 6.678761 7.764337 3.149727 3.581804 41 42 41 O 0.000000 42 H 0.959660 0.000000 Symmetry turned off by external request. Stoichiometry C16H21O3PSi Framework group C1[X(C16H21O3PSi)] Deg. of freedom 120 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3945656 0.2229245 0.1669551 Leave Link 202 at Wed Mar 7 10:09:13 2018, MaxMem= 3087007744 cpu: 0.0 (Enter /mnt/data/applications/G09/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -78.09212 -67.02255 -19.60977 -19.60964 -19.57621 Alpha occ. eigenvalues -- -10.55109 -10.54848 -10.54529 -10.54489 -10.54398 Alpha occ. eigenvalues -- -10.54257 -10.53681 -10.53586 -10.53522 -10.53396 Alpha occ. eigenvalues -- -10.53381 -10.53302 -10.53027 -10.52608 -10.51703 Alpha occ. eigenvalues -- -10.50610 -6.89603 -5.55447 -5.01319 -5.01245 Alpha occ. eigenvalues -- -5.01214 -3.86674 -3.86649 -3.86554 -1.12656 Alpha occ. eigenvalues -- -1.10247 -1.07088 -0.96700 -0.95171 -0.91920 Alpha occ. eigenvalues -- -0.85427 -0.84803 -0.83558 -0.83293 -0.80504 Alpha occ. eigenvalues -- -0.77512 -0.69586 -0.69257 -0.67969 -0.67828 Alpha occ. eigenvalues -- -0.65219 -0.64852 -0.62437 -0.59869 -0.59177 Alpha occ. eigenvalues -- -0.57885 -0.55468 -0.54045 -0.53047 -0.52554 Alpha occ. eigenvalues -- -0.51713 -0.50727 -0.50280 -0.49293 -0.48853 Alpha occ. eigenvalues -- -0.48220 -0.47886 -0.47810 -0.46690 -0.45436 Alpha occ. eigenvalues -- -0.44495 -0.43169 -0.43059 -0.42503 -0.41735 Alpha occ. eigenvalues -- -0.41170 -0.40635 -0.40256 -0.39216 -0.39044 Alpha occ. eigenvalues -- -0.38820 -0.38466 -0.37265 -0.37190 -0.34292 Alpha occ. eigenvalues -- -0.31521 -0.31086 -0.30229 -0.30116 -0.29382 Alpha virt. eigenvalues -- 0.00496 0.01331 0.01925 0.02767 0.05460 Alpha virt. eigenvalues -- 0.06251 0.07295 0.07893 0.08805 0.09486 Alpha virt. eigenvalues -- 0.09671 0.10418 0.11062 0.11449 0.11598 Alpha virt. eigenvalues -- 0.12109 0.12537 0.13162 0.13688 0.13921 Alpha virt. eigenvalues -- 0.14392 0.14528 0.15055 0.15504 0.16324 Alpha virt. eigenvalues -- 0.17062 0.17235 0.18038 0.18601 0.19006 Alpha virt. eigenvalues -- 0.19417 0.20054 0.20197 0.20544 0.21227 Alpha virt. eigenvalues -- 0.21697 0.22444 0.22969 0.23187 0.23415 Alpha virt. eigenvalues -- 0.24029 0.24841 0.25393 0.25632 0.25942 Alpha virt. eigenvalues -- 0.26479 0.26736 0.26954 0.27510 0.27905 Alpha virt. eigenvalues -- 0.28237 0.28790 0.29108 0.29814 0.30362 Alpha virt. eigenvalues -- 0.30639 0.31647 0.31993 0.32306 0.32522 Alpha virt. eigenvalues -- 0.33038 0.33354 0.33628 0.34183 0.34760 Alpha virt. eigenvalues -- 0.35424 0.36440 0.37048 0.37766 0.38029 Alpha virt. eigenvalues -- 0.38470 0.38607 0.39411 0.39932 0.40441 Alpha virt. eigenvalues -- 0.40791 0.41269 0.41681 0.42670 0.43141 Alpha virt. eigenvalues -- 0.43159 0.43352 0.43764 0.44106 0.44143 Alpha virt. eigenvalues -- 0.44724 0.44884 0.45330 0.45656 0.46029 Alpha virt. eigenvalues -- 0.46506 0.46776 0.47192 0.47369 0.47648 Alpha virt. eigenvalues -- 0.47985 0.48462 0.48845 0.49158 0.49505 Alpha virt. eigenvalues -- 0.50346 0.50581 0.51024 0.51181 0.52042 Alpha virt. eigenvalues -- 0.52288 0.52520 0.53056 0.53165 0.53416 Alpha virt. eigenvalues -- 0.53977 0.54312 0.54438 0.54895 0.55265 Alpha virt. eigenvalues -- 0.56101 0.56185 0.56813 0.57836 0.58647 Alpha virt. eigenvalues -- 0.58994 0.60057 0.60314 0.61025 0.61547 Alpha virt. eigenvalues -- 0.62164 0.63021 0.63928 0.64498 0.65439 Alpha virt. eigenvalues -- 0.66504 0.67015 0.67709 0.68265 0.69197 Alpha virt. eigenvalues -- 0.69322 0.70292 0.70442 0.71065 0.72267 Alpha virt. eigenvalues -- 0.72415 0.73161 0.73942 0.75071 0.75163 Alpha virt. eigenvalues -- 0.75887 0.76145 0.77207 0.77340 0.78086 Alpha virt. eigenvalues -- 0.78276 0.79005 0.79774 0.80273 0.80635 Alpha virt. eigenvalues -- 0.80806 0.81512 0.82101 0.83151 0.83701 Alpha virt. eigenvalues -- 0.84544 0.84871 0.85282 0.86211 0.86654 Alpha virt. eigenvalues -- 0.87080 0.88391 0.88899 0.89767 0.90372 Alpha virt. eigenvalues -- 0.90825 0.92399 0.92674 0.93590 0.94293 Alpha virt. eigenvalues -- 0.94734 0.95149 0.96010 0.96491 0.97274 Alpha virt. eigenvalues -- 0.97750 0.98811 0.99778 1.00145 1.01132 Alpha virt. eigenvalues -- 1.02134 1.02954 1.04306 1.04454 1.05751 Alpha virt. eigenvalues -- 1.06070 1.07102 1.07263 1.08528 1.08788 Alpha virt. eigenvalues -- 1.09175 1.09497 1.10614 1.11387 1.12144 Alpha virt. eigenvalues -- 1.12638 1.13405 1.14575 1.15435 1.15594 Alpha virt. eigenvalues -- 1.16132 1.17016 1.17485 1.18560 1.18928 Alpha virt. eigenvalues -- 1.19295 1.20069 1.20753 1.22387 1.22757 Alpha virt. eigenvalues -- 1.23304 1.23881 1.24377 1.25453 1.26648 Alpha virt. eigenvalues -- 1.26714 1.26898 1.27582 1.28185 1.28419 Alpha virt. eigenvalues -- 1.29747 1.30188 1.30905 1.32131 1.32513 Alpha virt. eigenvalues -- 1.32856 1.33366 1.34028 1.34782 1.35366 Alpha virt. eigenvalues -- 1.36253 1.37120 1.37911 1.38427 1.40848 Alpha virt. eigenvalues -- 1.41348 1.42550 1.42734 1.44850 1.45256 Alpha virt. eigenvalues -- 1.46049 1.46490 1.47786 1.48663 1.50076 Alpha virt. eigenvalues -- 1.50563 1.51078 1.51528 1.52753 1.53204 Alpha virt. eigenvalues -- 1.53935 1.54960 1.55557 1.56544 1.57040 Alpha virt. eigenvalues -- 1.57773 1.58245 1.59526 1.59668 1.60890 Alpha virt. eigenvalues -- 1.61716 1.61888 1.62751 1.63083 1.63387 Alpha virt. eigenvalues -- 1.64094 1.64305 1.65235 1.65497 1.65659 Alpha virt. eigenvalues -- 1.66766 1.66847 1.67722 1.68673 1.69204 Alpha virt. eigenvalues -- 1.69715 1.70739 1.71303 1.72218 1.72347 Alpha virt. eigenvalues -- 1.72995 1.74348 1.74853 1.75125 1.76034 Alpha virt. eigenvalues -- 1.76278 1.77049 1.77345 1.77698 1.77769 Alpha virt. eigenvalues -- 1.78601 1.79394 1.79650 1.80238 1.80558 Alpha virt. eigenvalues -- 1.81842 1.82696 1.83321 1.83958 1.84771 Alpha virt. eigenvalues -- 1.85690 1.86366 1.87092 1.88478 1.89006 Alpha virt. eigenvalues -- 1.89710 1.90651 1.91492 1.93329 1.93687 Alpha virt. eigenvalues -- 1.94584 1.95464 1.95880 1.96751 1.97953 Alpha virt. eigenvalues -- 1.98311 1.99773 2.00167 2.00496 2.01541 Alpha virt. eigenvalues -- 2.02865 2.04132 2.04571 2.05746 2.06419 Alpha virt. eigenvalues -- 2.07025 2.08260 2.08499 2.08882 2.09095 Alpha virt. eigenvalues -- 2.10075 2.10401 2.11386 2.12422 2.13300 Alpha virt. eigenvalues -- 2.13771 2.15028 2.15984 2.17033 2.17192 Alpha virt. eigenvalues -- 2.17995 2.19650 2.20082 2.20530 2.21645 Alpha virt. eigenvalues -- 2.22678 2.22857 2.24117 2.24963 2.25836 Alpha virt. eigenvalues -- 2.27843 2.28985 2.30030 2.30372 2.31643 Alpha virt. eigenvalues -- 2.31718 2.32775 2.33552 2.34453 2.35755 Alpha virt. eigenvalues -- 2.38138 2.39160 2.39761 2.40298 2.40866 Alpha virt. eigenvalues -- 2.43189 2.43345 2.43845 2.44431 2.45124 Alpha virt. eigenvalues -- 2.45994 2.46072 2.48518 2.49058 2.49484 Alpha virt. eigenvalues -- 2.50998 2.51240 2.51771 2.53279 2.54380 Alpha virt. eigenvalues -- 2.55295 2.55926 2.56618 2.57818 2.59364 Alpha virt. eigenvalues -- 2.60148 2.60998 2.61901 2.62657 2.63628 Alpha virt. eigenvalues -- 2.63821 2.64028 2.64467 2.64913 2.65727 Alpha virt. eigenvalues -- 2.66242 2.66781 2.67263 2.67669 2.67866 Alpha virt. eigenvalues -- 2.68766 2.68948 2.69562 2.70011 2.70289 Alpha virt. eigenvalues -- 2.70938 2.71463 2.72105 2.72571 2.73160 Alpha virt. eigenvalues -- 2.73499 2.73866 2.74719 2.75209 2.75419 Alpha virt. eigenvalues -- 2.76168 2.77414 2.77675 2.78563 2.79434 Alpha virt. eigenvalues -- 2.80022 2.80741 2.81054 2.81597 2.82749 Alpha virt. eigenvalues -- 2.82959 2.83696 2.84754 2.84921 2.85076 Alpha virt. eigenvalues -- 2.85858 2.86889 2.87117 2.87403 2.88462 Alpha virt. eigenvalues -- 2.88744 2.89738 2.90377 2.91488 2.92043 Alpha virt. eigenvalues -- 2.92423 2.93334 2.93943 2.96127 2.96637 Alpha virt. eigenvalues -- 2.96798 2.97401 2.97810 2.98599 2.98922 Alpha virt. eigenvalues -- 3.01068 3.01916 3.03717 3.04356 3.05261 Alpha virt. eigenvalues -- 3.06337 3.08476 3.09112 3.09909 3.10575 Alpha virt. eigenvalues -- 3.11080 3.11989 3.12552 3.12689 3.13924 Alpha virt. eigenvalues -- 3.14417 3.15071 3.15105 3.15475 3.16252 Alpha virt. eigenvalues -- 3.17168 3.17780 3.18889 3.19135 3.19620 Alpha virt. eigenvalues -- 3.19692 3.20273 3.21368 3.21596 3.21880 Alpha virt. eigenvalues -- 3.23082 3.23858 3.25078 3.25855 3.26597 Alpha virt. eigenvalues -- 3.27156 3.28100 3.28592 3.29613 3.30791 Alpha virt. eigenvalues -- 3.31068 3.31779 3.32461 3.33034 3.33437 Alpha virt. eigenvalues -- 3.34581 3.35403 3.36158 3.36588 3.37720 Alpha virt. eigenvalues -- 3.38238 3.38731 3.39280 3.39806 3.40152 Alpha virt. eigenvalues -- 3.40582 3.41309 3.41818 3.42219 3.43143 Alpha virt. eigenvalues -- 3.43771 3.44296 3.44818 3.46116 3.46946 Alpha virt. eigenvalues -- 3.47982 3.48160 3.48712 3.49244 3.50513 Alpha virt. eigenvalues -- 3.51153 3.52025 3.53116 3.53646 3.54160 Alpha virt. eigenvalues -- 3.54538 3.55672 3.56049 3.56516 3.57256 Alpha virt. eigenvalues -- 3.58129 3.59261 3.59544 3.60483 3.61139 Alpha virt. eigenvalues -- 3.62678 3.65765 3.66518 3.67764 3.68323 Alpha virt. eigenvalues -- 3.69082 3.69912 3.71396 3.73134 3.74321 Alpha virt. eigenvalues -- 3.74561 3.75519 3.77033 3.78622 3.79076 Alpha virt. eigenvalues -- 3.81414 3.86355 3.87815 3.88720 3.89482 Alpha virt. eigenvalues -- 3.91186 3.93054 3.93503 3.94848 3.95483 Alpha virt. eigenvalues -- 3.96930 3.98548 4.00376 4.02439 4.03741 Alpha virt. eigenvalues -- 4.04061 4.04586 4.06103 4.07200 4.08992 Alpha virt. eigenvalues -- 4.09307 4.09474 4.12141 4.12547 4.13728 Alpha virt. eigenvalues -- 4.15480 4.16988 4.17536 4.17975 4.18331 Alpha virt. eigenvalues -- 4.18890 4.19329 4.19833 4.20315 4.22322 Alpha virt. eigenvalues -- 4.22592 4.23465 4.24322 4.25558 4.26736 Alpha virt. eigenvalues -- 4.28599 4.28829 4.29367 4.30625 4.31853 Alpha virt. eigenvalues -- 4.32818 4.34384 4.36143 4.36829 4.41978 Alpha virt. eigenvalues -- 4.44014 4.48153 4.55305 4.58411 4.58716 Alpha virt. eigenvalues -- 4.59204 4.60602 4.61284 4.61651 4.63478 Alpha virt. eigenvalues -- 4.64105 4.64743 4.65387 4.65989 4.67312 Alpha virt. eigenvalues -- 4.80466 4.82296 4.83440 4.85047 4.85788 Alpha virt. eigenvalues -- 4.87209 4.88872 4.89809 4.92706 5.11885 Alpha virt. eigenvalues -- 5.12822 5.13000 5.13537 5.15748 5.16940 Alpha virt. eigenvalues -- 5.17625 5.19081 5.22449 5.22643 5.24493 Alpha virt. eigenvalues -- 5.24911 5.25733 5.26021 5.26569 5.27442 Alpha virt. eigenvalues -- 5.30191 5.33389 5.33542 5.34605 5.37313 Alpha virt. eigenvalues -- 5.39340 5.43618 5.45812 5.47100 5.48606 Alpha virt. eigenvalues -- 5.49723 5.51323 5.54656 5.59738 5.66499 Alpha virt. eigenvalues -- 6.22933 6.23605 6.41131 6.43457 6.52282 Alpha virt. eigenvalues -- 6.56089 6.59298 6.63543 6.65198 6.65792 Alpha virt. eigenvalues -- 6.71939 6.72839 6.78745 6.90726 6.97847 Alpha virt. eigenvalues -- 7.01169 7.06670 7.09969 7.24527 7.29933 Alpha virt. eigenvalues -- 7.78328 7.99675 8.09857 12.44252 15.96956 Alpha virt. eigenvalues -- 22.11418 22.28842 22.50552 22.61307 22.64125 Alpha virt. eigenvalues -- 22.69358 22.70354 22.72693 22.73947 22.74156 Alpha virt. eigenvalues -- 22.82791 22.85005 22.88429 22.92116 23.21663 Alpha virt. eigenvalues -- 23.27296 43.76710 43.85789 44.18310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.374544 0.391229 -0.057554 -0.047794 0.006209 0.004704 2 C 0.391229 5.399499 0.327801 0.240005 0.002681 0.018690 3 C -0.057554 0.327801 5.205191 -0.015876 0.434125 -0.067369 4 C -0.047794 0.240005 -0.015876 5.250579 -0.088436 0.420309 5 C 0.006209 0.002681 0.434125 -0.088436 4.974421 -0.020180 6 C 0.004704 0.018690 -0.067369 0.420309 -0.020180 4.952443 7 C -0.001139 -0.093462 -0.014100 0.012415 0.476024 0.464231 8 O 0.152530 -0.084607 -0.000114 0.006270 -0.000076 0.000209 9 Si -0.035540 0.011710 0.001095 -0.016271 0.000308 0.000805 10 H 0.416542 -0.019426 -0.000114 0.007059 -0.001214 -0.000336 11 C 0.330213 -0.008003 0.004542 -0.005744 -0.000318 0.001963 12 C 0.308650 -0.067551 -0.015641 0.005392 0.007723 0.000071 13 C 0.004602 0.006069 -0.004929 -0.011790 0.000212 0.000184 14 C 0.000254 -0.002693 0.001232 0.007107 -0.000673 -0.002308 15 C -0.000545 0.013278 -0.001848 0.000163 0.003943 0.004079 16 C -0.000077 0.000317 -0.000397 -0.001368 0.000092 0.000416 17 C 0.000109 0.002774 -0.001415 -0.006696 0.001067 0.000589 18 C 0.000023 -0.000702 0.000516 0.001872 -0.000049 0.000218 19 H 0.000063 0.000005 0.000011 0.000102 0.000000 -0.000042 20 H -0.000129 0.000775 0.000235 0.000416 -0.001281 -0.000175 21 H 0.000000 0.000005 -0.000001 -0.000015 0.000000 0.000012 22 H 0.000002 0.000120 -0.000127 -0.000415 0.001313 0.000166 23 H 0.000000 -0.000002 0.000003 0.000023 -0.000011 -0.000011 24 H -0.045432 0.006747 0.000247 -0.000390 -0.000101 0.000004 25 H -0.028903 -0.008077 -0.000023 0.001066 0.002082 -0.000255 26 C -0.028231 -0.004960 0.001689 0.001436 -0.000065 -0.000606 27 C -0.068612 0.019449 -0.002969 -0.002548 -0.001200 0.000460 28 H 0.000036 -0.001556 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-0.000007 0.000235 0.000006 19 H -0.000005 0.000000 0.000043 -0.000052 0.014445 -0.000678 20 H -0.000007 0.000000 0.002299 -0.000467 -0.000079 -0.000019 21 H 0.000001 0.000000 0.000003 0.000000 -0.000073 -0.000001 22 H 0.000006 0.000000 -0.000012 -0.000002 0.000001 0.000000 23 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.005526 -0.000018 0.000002 0.000000 0.000000 25 H -0.000002 -0.004732 -0.000007 0.000000 0.000000 0.000000 26 C -0.000008 -0.039612 0.000004 0.000000 0.000007 0.000023 27 C -0.000016 0.424883 -0.000016 0.000001 -0.000001 -0.000001 28 H -0.004323 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000053 -0.000044 0.000072 -0.000003 -0.000001 0.000000 30 H -0.003315 0.000004 0.000071 -0.000007 -0.000228 0.000011 31 H 0.000000 -0.002259 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.005728 0.000000 0.000000 0.000000 -0.000001 33 H 0.000006 -0.018541 0.000000 0.000000 0.000000 0.000000 34 H 0.000030 -0.000164 0.000013 -0.000001 0.000082 0.000008 35 H 0.000000 -0.000164 -0.000143 0.000005 0.000082 0.000180 36 H -0.000173 0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.499327 0.000000 0.000000 0.000000 0.000001 0.000000 38 H 0.000000 0.531355 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 7.937229 0.306029 -0.028594 -0.000939 40 H 0.000000 0.000000 0.306029 0.379312 -0.000526 0.000110 41 O 0.000001 0.000000 -0.028594 -0.000526 7.887146 0.303266 42 H 0.000000 0.000000 -0.000939 0.000110 0.303266 0.381662 Mulliken charges: 1 1 P 0.404082 2 C -0.056380 3 C -0.179884 4 C -0.148807 5 C -0.163184 6 C -0.148579 7 C -0.145726 8 O -0.496893 9 Si 0.654562 10 H 0.095559 11 C -0.363594 12 C -0.436683 13 C -0.094462 14 C -0.162083 15 C -0.170264 16 C -0.158137 17 C -0.162180 18 C -0.137683 19 H 0.161051 20 H 0.168914 21 H 0.148570 22 H 0.148718 23 H 0.150416 24 H 0.160478 25 H 0.154141 26 C -0.271757 27 C -0.263928 28 H 0.154889 29 H 0.179493 30 H 0.179059 31 H 0.143851 32 H 0.149067 33 H 0.157965 34 H 0.182999 35 H 0.173041 36 H 0.153978 37 H 0.153442 38 H 0.142422 39 O -0.563922 40 H 0.335416 41 O -0.562312 42 H 0.334344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.499642 2 C -0.056380 3 C -0.000391 4 C 0.030252 5 C -0.009206 6 C 0.004864 7 C 0.009163 8 O -0.496893 9 Si 0.654562 11 C -0.007555 12 C -0.122064 13 C -0.094462 14 C -0.001032 15 C -0.001350 16 C -0.009567 17 C -0.013462 18 C 0.012733 26 C 0.021161 27 C 0.036458 39 O -0.228506 41 O -0.227967 APT charges: 1 1 P 0.199468 2 C -0.354662 3 C -0.411370 4 C -0.265581 5 C -0.742163 6 C -0.662583 7 C -0.567147 8 O -0.431887 9 Si 0.428742 10 H 0.257304 11 C -0.477237 12 C -0.880606 13 C -0.389289 14 C -0.527886 15 C -0.266277 16 C -0.685334 17 C -0.586822 18 C -0.693264 19 H 0.473581 20 H 0.137003 21 H 0.920636 22 H 0.559001 23 H 0.962194 24 H 0.544544 25 H 0.300779 26 C -1.510439 27 C -1.160914 28 H 0.849349 29 H 0.476667 30 H 0.294494 31 H 0.643901 32 H 0.637388 33 H 0.149781 34 H 0.214603 35 H 0.433662 36 H 0.758840 37 H 0.604782 38 H 0.902345 39 O -1.080988 40 H 0.919056 41 O -0.787639 42 H 0.813969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.456772 2 C -0.354662 3 C 0.065297 4 C 0.028913 5 C 0.016677 6 C -0.057800 7 C 0.282202 8 O -0.431887 9 Si 0.428742 11 C 0.171027 12 C -0.035284 13 C -0.389289 14 C -0.054306 15 C -0.129274 16 C 0.235302 17 C -0.027821 18 C 0.268929 26 C -0.229151 27 C -0.108788 39 O -0.161932 41 O 0.026330 Electronic spatial extent (au): = 6808.8239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8135 Y= -0.4558 Z= 0.4787 Tot= 1.9302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0046 YY= -131.9709 ZZ= -126.2722 XY= 2.7798 XZ= -1.5632 YZ= 4.8611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2554 YY= 0.7784 ZZ= 6.4770 XY= 2.7798 XZ= -1.5632 YZ= 4.8611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.1230 YYY= 7.4373 ZZZ= -12.3516 XYY= -10.3008 XXY= 3.5318 XXZ= -5.8484 XZZ= -19.2630 YZZ= -1.2672 YYZ= -14.9633 XYZ= 9.3946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4634.7646 YYYY= -1467.3813 ZZZZ= -3020.1982 XXXY= 765.7583 XXXZ= 381.2874 YYYX= 701.7341 YYYZ= -426.7516 ZZZX= 487.7280 ZZZY= -323.5150 XXYY= -1013.9954 XXZZ= -1221.0285 YYZZ= -742.3468 XXYZ= -105.8921 YYXZ= 193.3231 ZZXY= 233.9166 N-N= 2.074373626209D+03 E-N=-7.628346424071D+03 KE= 1.473737200727D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 276.276 38.712 268.429 -12.539 17.963 315.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 7 10:09:15 2018, MaxMem= 3087007744 cpu: 24.0 (Enter /mnt/data/applications/G09/g09/l9999.exe) This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 89 days 15 hours 33 minutes 1.5 seconds. File lengths (MBytes): RWF= 2327 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 7 10:09:16 2018.